Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224552/Gau-93661.inp" -scrdir="/scratch/7224552/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 93671. 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-r028.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 1.61408 -2.64919 0.24593 6 2.02535 -1.65618 0.46226 1 2.10035 -1.53704 1.54928 1 3.03043 -1.59992 0.03576 6 1.13106 -0.57405 -0.13677 1 1.0437 -0.71513 -1.22422 6 -0.26816 -0.56116 0.49173 1 -0.18738 -0.39418 1.57338 1 -0.68176 -1.56467 0.34153 6 -1.24478 0.44556 -0.12828 1 -1.09814 0.50242 -1.21238 6 -1.26382 1.82674 0.50706 1 -0.27427 2.28288 0.41969 1 -1.51624 1.75716 1.57127 1 -1.99989 2.4717 0.01591 8 1.66933 0.74193 0.09477 8 2.94244 0.82898 -0.61339 1 2.74949 1.56743 -1.2189 8 -2.62991 -0.0593 0.04293 8 -2.86414 -1.13747 -0.68347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0933 estimate D2E/DX2 ! ! R4 R(2,5) 1.5263 estimate D2E/DX2 ! ! R5 R(5,6) 1.1 estimate D2E/DX2 ! ! R6 R(5,7) 1.5339 estimate D2E/DX2 ! ! R7 R(5,16) 1.4405 estimate D2E/DX2 ! ! R8 R(7,8) 1.0974 estimate D2E/DX2 ! ! R9 R(7,9) 1.0957 estimate D2E/DX2 ! ! R10 R(7,10) 1.5335 estimate D2E/DX2 ! ! R11 R(10,11) 1.0955 estimate D2E/DX2 ! ! R12 R(10,12) 1.5204 estimate D2E/DX2 ! ! R13 R(10,19) 1.4842 estimate D2E/DX2 ! ! R14 R(12,13) 1.0931 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.095 estimate D2E/DX2 ! ! R17 R(16,17) 1.4594 estimate D2E/DX2 ! ! R18 R(17,18) 0.9743 estimate D2E/DX2 ! ! R19 R(19,20) 1.321 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6503 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3308 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1765 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5655 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6248 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.43 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.095 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.3098 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.4483 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4923 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.8021 estimate D2E/DX2 ! ! A12 A(7,5,16) 105.5043 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.753 estimate D2E/DX2 ! ! A14 A(5,7,9) 106.2874 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.8838 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.5917 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.2108 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.7827 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.4224 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.8097 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.9294 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.5964 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8771 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.4255 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.5323 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.5476 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.8581 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.2161 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.0798 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.5494 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.6052 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.022 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.3144 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.5815 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.7066 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.1525 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.7359 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.4478 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.6931 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.0508 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.6612 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.5202 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 58.8522 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -57.2182 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -176.3135 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -178.5187 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 65.4109 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -53.6844 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -62.7488 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -178.8192 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 62.0855 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 63.9933 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -56.9278 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -173.8495 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 37.5539 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -90.4959 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 152.2196 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 162.1479 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 34.0981 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -83.1864 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -80.7037 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 151.2464 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 33.962 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 60.6525 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -58.5041 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -178.9273 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -66.8152 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 174.0282 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 53.605 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -179.5798 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 61.2636 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -59.1596 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -68.2877 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 49.9277 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 167.4157 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 119.7589 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 1.614076 -2.649186 0.245933 2 6 0 2.025355 -1.656176 0.462258 3 1 0 2.100352 -1.537037 1.549275 4 1 0 3.030430 -1.599915 0.035756 5 6 0 1.131057 -0.574048 -0.136769 6 1 0 1.043702 -0.715131 -1.224218 7 6 0 -0.268157 -0.561159 0.491728 8 1 0 -0.187376 -0.394177 1.573376 9 1 0 -0.681763 -1.564670 0.341533 10 6 0 -1.244783 0.445560 -0.128278 11 1 0 -1.098142 0.502422 -1.212384 12 6 0 -1.263822 1.826735 0.507061 13 1 0 -0.274269 2.282881 0.419693 14 1 0 -1.516243 1.757161 1.571265 15 1 0 -1.999890 2.471702 0.015906 16 8 0 1.669332 0.741931 0.094774 17 8 0 2.942441 0.828978 -0.613385 18 1 0 2.749494 1.567426 -1.218899 19 8 0 -2.629913 -0.059304 0.042929 20 8 0 -2.864143 -1.137474 -0.683473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096365 0.000000 3 H 1.781022 1.096095 0.000000 4 H 1.775163 1.093273 1.777565 0.000000 5 C 2.164709 1.526304 2.170167 2.165591 0.000000 6 H 2.495444 2.166428 3.079659 2.513457 1.100037 7 C 2.821892 2.541678 2.771386 3.488209 1.533941 8 H 3.176854 2.779101 2.557422 3.764619 2.166844 9 H 2.540904 2.711353 3.033079 3.724932 2.120477 10 C 4.229724 3.931899 4.234950 4.742185 2.585399 11 H 4.406296 4.149723 4.692176 4.798206 2.699086 12 C 5.327697 4.790758 4.870199 5.514042 3.451626 13 H 5.284063 4.561387 4.637516 5.113174 3.232125 14 H 5.565186 5.042190 4.892033 5.856619 3.919198 15 H 6.271934 5.782837 5.935755 6.471675 4.370667 16 O 3.394934 2.452084 2.737708 2.709301 1.440539 17 O 3.821074 2.859029 3.314248 2.515680 2.340247 18 H 4.605944 3.707058 4.209734 3.418352 2.894176 19 O 4.975956 4.939368 5.179593 5.866261 3.800283 20 O 4.817003 5.048657 5.458116 5.956268 4.071604 6 7 8 9 10 6 H 0.000000 7 C 2.165445 0.000000 8 H 3.073288 1.097438 0.000000 9 H 2.480025 1.095748 1.769720 0.000000 10 C 2.790242 1.533522 2.172302 2.139799 0.000000 11 H 2.463751 2.173494 3.064938 2.619332 1.095455 12 C 3.844877 2.587203 2.688534 3.444970 1.520415 13 H 3.664364 2.844959 2.916363 3.869859 2.148934 14 H 4.525513 2.845650 2.528665 3.639115 2.163893 15 H 4.577910 3.524706 3.731512 4.258614 2.167078 16 O 2.062567 2.368434 2.631420 3.302869 2.937627 17 O 2.522419 3.669018 4.009213 4.447052 4.232633 18 H 2.849530 4.069808 4.502210 4.900867 4.289789 19 O 3.940967 2.455844 2.901792 2.480036 1.484178 20 O 3.967623 2.907298 3.579237 2.448656 2.331644 11 12 13 14 15 11 H 0.000000 12 C 2.176636 0.000000 13 H 2.551955 1.093123 0.000000 14 H 3.081863 1.095941 1.773415 0.000000 15 H 2.489962 1.094994 1.782264 1.778658 0.000000 16 O 3.070006 3.154389 2.501536 3.654943 4.057280 17 O 4.097774 4.465822 3.678085 5.051147 5.246064 18 H 3.992315 4.376401 3.512834 5.100738 4.989900 19 O 2.058560 2.374609 3.343178 2.622140 2.608381 20 O 2.467340 3.572805 4.429814 3.908912 3.776535 16 17 18 19 20 16 O 0.000000 17 O 1.459408 0.000000 18 H 1.890484 0.974259 0.000000 19 O 4.373577 5.680750 5.759903 0.000000 20 O 4.968926 6.130927 6.254285 1.320975 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 1.614076 -2.649186 0.245933 2 6 0 2.025355 -1.656176 0.462258 3 1 0 2.100352 -1.537037 1.549275 4 1 0 3.030430 -1.599915 0.035756 5 6 0 1.131057 -0.574048 -0.136769 6 1 0 1.043702 -0.715131 -1.224218 7 6 0 -0.268157 -0.561159 0.491728 8 1 0 -0.187376 -0.394177 1.573376 9 1 0 -0.681763 -1.564670 0.341533 10 6 0 -1.244783 0.445560 -0.128278 11 1 0 -1.098142 0.502422 -1.212384 12 6 0 -1.263822 1.826735 0.507061 13 1 0 -0.274269 2.282881 0.419693 14 1 0 -1.516243 1.757161 1.571265 15 1 0 -1.999890 2.471702 0.015906 16 8 0 1.669332 0.741931 0.094774 17 8 0 2.942441 0.828978 -0.613385 18 1 0 2.749494 1.567426 -1.218899 19 8 0 -2.629913 -0.059304 0.042929 20 8 0 -2.864143 -1.137474 -0.683473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6566112 0.8471174 0.7046480 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 487.4967494354 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 = 487.4852960685 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.78D-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) = -497.862962901 A.U. after 20 cycles NFock= 20 Conv=0.46D-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 -- -19.37093 -19.32470 -19.32350 -19.32086 -10.36449 Alpha occ. eigenvalues -- -10.35891 -10.30654 -10.29196 -10.28411 -1.29181 Alpha occ. eigenvalues -- -1.22907 -1.03142 -0.98907 -0.88963 -0.84968 Alpha occ. eigenvalues -- -0.80227 -0.71583 -0.69235 -0.62793 -0.61653 Alpha occ. eigenvalues -- -0.59973 -0.59446 -0.57142 -0.54583 -0.52266 Alpha occ. eigenvalues -- -0.51535 -0.49444 -0.48843 -0.48758 -0.46978 Alpha occ. eigenvalues -- -0.44999 -0.44623 -0.43132 -0.40631 -0.37092 Alpha occ. eigenvalues -- -0.36851 -0.36212 Alpha virt. eigenvalues -- 0.02621 0.03566 0.03676 0.04250 0.05215 Alpha virt. eigenvalues -- 0.05541 0.05664 0.06293 0.07526 0.07756 Alpha virt. eigenvalues -- 0.07890 0.08495 0.09807 0.10202 0.11514 Alpha virt. eigenvalues -- 0.11561 0.11944 0.12310 0.12979 0.13316 Alpha virt. eigenvalues -- 0.13709 0.13864 0.14047 0.14801 0.15088 Alpha virt. eigenvalues -- 0.15178 0.15741 0.16371 0.16522 0.17178 Alpha virt. eigenvalues -- 0.18264 0.18452 0.18957 0.19578 0.20524 Alpha virt. eigenvalues -- 0.21012 0.21656 0.21952 0.22593 0.22830 Alpha virt. eigenvalues -- 0.23109 0.23539 0.24387 0.24524 0.25437 Alpha virt. eigenvalues -- 0.25890 0.26049 0.26539 0.27001 0.27501 Alpha virt. eigenvalues -- 0.28397 0.28473 0.29425 0.29632 0.30354 Alpha virt. eigenvalues -- 0.30455 0.30858 0.32047 0.32207 0.32283 Alpha virt. eigenvalues -- 0.33602 0.33817 0.34438 0.34746 0.35268 Alpha virt. eigenvalues -- 0.35646 0.36304 0.36805 0.37456 0.38134 Alpha virt. eigenvalues -- 0.38314 0.38934 0.39354 0.39884 0.40271 Alpha virt. eigenvalues -- 0.41007 0.41249 0.41409 0.41870 0.42111 Alpha virt. eigenvalues -- 0.42879 0.43440 0.43636 0.43784 0.44051 Alpha virt. eigenvalues -- 0.44759 0.45242 0.45614 0.46061 0.46520 Alpha virt. eigenvalues -- 0.46809 0.47468 0.48521 0.49283 0.49517 Alpha virt. eigenvalues -- 0.50550 0.51033 0.51380 0.52019 0.52374 Alpha virt. eigenvalues -- 0.52812 0.53767 0.54061 0.54193 0.55485 Alpha virt. eigenvalues -- 0.55964 0.56420 0.57735 0.57938 0.58183 Alpha virt. eigenvalues -- 0.58858 0.59548 0.60179 0.60612 0.61248 Alpha virt. eigenvalues -- 0.62303 0.62705 0.63361 0.63620 0.64661 Alpha virt. eigenvalues -- 0.66024 0.66186 0.67016 0.68780 0.69601 Alpha virt. eigenvalues -- 0.70187 0.71317 0.71931 0.72381 0.73588 Alpha virt. eigenvalues -- 0.73774 0.74320 0.74672 0.75494 0.76352 Alpha virt. eigenvalues -- 0.76747 0.77296 0.77525 0.78616 0.79362 Alpha virt. eigenvalues -- 0.79419 0.80306 0.80912 0.81459 0.81889 Alpha virt. eigenvalues -- 0.82962 0.83284 0.83650 0.84818 0.85056 Alpha virt. eigenvalues -- 0.85581 0.86342 0.86784 0.87746 0.88146 Alpha virt. eigenvalues -- 0.88564 0.89321 0.90310 0.90840 0.91473 Alpha virt. eigenvalues -- 0.91596 0.92233 0.93281 0.93783 0.94472 Alpha virt. eigenvalues -- 0.95067 0.95575 0.96317 0.96766 0.97067 Alpha virt. eigenvalues -- 0.97838 0.98545 0.99053 0.99899 1.00458 Alpha virt. eigenvalues -- 1.00561 1.01190 1.01589 1.02453 1.02818 Alpha virt. eigenvalues -- 1.03321 1.04098 1.05580 1.06029 1.06855 Alpha virt. eigenvalues -- 1.06981 1.07798 1.08471 1.09686 1.10333 Alpha virt. eigenvalues -- 1.10744 1.11390 1.12391 1.12712 1.13601 Alpha virt. eigenvalues -- 1.14463 1.15593 1.15928 1.17029 1.17832 Alpha virt. eigenvalues -- 1.18031 1.18809 1.19443 1.20112 1.20460 Alpha virt. eigenvalues -- 1.22162 1.22370 1.23295 1.24782 1.25066 Alpha virt. eigenvalues -- 1.25521 1.26607 1.27237 1.27744 1.29284 Alpha virt. eigenvalues -- 1.29665 1.31501 1.31911 1.32517 1.33076 Alpha virt. eigenvalues -- 1.34268 1.35646 1.36293 1.36559 1.36898 Alpha virt. eigenvalues -- 1.37587 1.38990 1.39649 1.41726 1.41917 Alpha virt. eigenvalues -- 1.42607 1.43148 1.44640 1.45211 1.46508 Alpha virt. eigenvalues -- 1.46886 1.47696 1.48421 1.48459 1.49364 Alpha virt. eigenvalues -- 1.50419 1.50532 1.51002 1.52795 1.53252 Alpha virt. eigenvalues -- 1.54090 1.54360 1.55360 1.55738 1.55885 Alpha virt. eigenvalues -- 1.56811 1.57863 1.58774 1.59117 1.60256 Alpha virt. eigenvalues -- 1.60384 1.61611 1.61861 1.62682 1.63561 Alpha virt. eigenvalues -- 1.64452 1.64909 1.65797 1.66848 1.67530 Alpha virt. eigenvalues -- 1.68255 1.68543 1.69386 1.70550 1.71220 Alpha virt. eigenvalues -- 1.71776 1.72497 1.73101 1.74071 1.75291 Alpha virt. eigenvalues -- 1.75968 1.76493 1.77338 1.78053 1.78653 Alpha virt. eigenvalues -- 1.80685 1.81256 1.81746 1.82888 1.83982 Alpha virt. eigenvalues -- 1.85109 1.85989 1.86909 1.87822 1.88857 Alpha virt. eigenvalues -- 1.89600 1.90548 1.91657 1.92190 1.93316 Alpha virt. eigenvalues -- 1.94008 1.95511 1.96896 1.97808 1.99169 Alpha virt. eigenvalues -- 1.99493 2.00371 2.01400 2.02468 2.04887 Alpha virt. eigenvalues -- 2.05779 2.07041 2.07709 2.08315 2.08620 Alpha virt. eigenvalues -- 2.09672 2.10947 2.11662 2.12094 2.12511 Alpha virt. eigenvalues -- 2.13875 2.15489 2.15798 2.17072 2.17927 Alpha virt. eigenvalues -- 2.18723 2.20212 2.20906 2.22857 2.23368 Alpha virt. eigenvalues -- 2.24411 2.26313 2.27512 2.27987 2.28443 Alpha virt. eigenvalues -- 2.29323 2.29950 2.31805 2.32626 2.33181 Alpha virt. eigenvalues -- 2.35189 2.37797 2.38063 2.39095 2.40995 Alpha virt. eigenvalues -- 2.41329 2.42207 2.43925 2.45345 2.47186 Alpha virt. eigenvalues -- 2.48736 2.50058 2.51733 2.53238 2.54354 Alpha virt. eigenvalues -- 2.54693 2.58024 2.58680 2.59627 2.61775 Alpha virt. eigenvalues -- 2.64682 2.66186 2.67167 2.68987 2.70185 Alpha virt. eigenvalues -- 2.70937 2.72809 2.74659 2.77508 2.77848 Alpha virt. eigenvalues -- 2.80257 2.82907 2.83858 2.84870 2.85941 Alpha virt. eigenvalues -- 2.87484 2.89066 2.92589 2.96078 2.97157 Alpha virt. eigenvalues -- 2.98979 3.00483 3.00597 3.03849 3.06969 Alpha virt. eigenvalues -- 3.11484 3.11600 3.13674 3.15526 3.19005 Alpha virt. eigenvalues -- 3.21612 3.23085 3.24512 3.25158 3.27295 Alpha virt. eigenvalues -- 3.27650 3.28809 3.29657 3.31289 3.32220 Alpha virt. eigenvalues -- 3.33535 3.35155 3.36687 3.38344 3.40567 Alpha virt. eigenvalues -- 3.42299 3.42945 3.45291 3.45869 3.47550 Alpha virt. eigenvalues -- 3.47893 3.49857 3.50974 3.52773 3.53485 Alpha virt. eigenvalues -- 3.54488 3.56669 3.56832 3.57639 3.59358 Alpha virt. eigenvalues -- 3.60629 3.61808 3.62572 3.64180 3.65228 Alpha virt. eigenvalues -- 3.67508 3.69246 3.70053 3.70810 3.71504 Alpha virt. eigenvalues -- 3.73042 3.73751 3.75063 3.76160 3.77036 Alpha virt. eigenvalues -- 3.79841 3.80853 3.81251 3.82808 3.83267 Alpha virt. eigenvalues -- 3.85222 3.88743 3.89250 3.91294 3.92509 Alpha virt. eigenvalues -- 3.93303 3.95980 3.97074 3.98939 4.00267 Alpha virt. eigenvalues -- 4.00763 4.02750 4.03062 4.03404 4.04830 Alpha virt. eigenvalues -- 4.05988 4.07928 4.08787 4.09311 4.09399 Alpha virt. eigenvalues -- 4.10373 4.11576 4.13053 4.15316 4.15962 Alpha virt. eigenvalues -- 4.16208 4.20686 4.22144 4.23597 4.24251 Alpha virt. eigenvalues -- 4.25994 4.26259 4.28973 4.29586 4.32421 Alpha virt. eigenvalues -- 4.34087 4.35357 4.36409 4.37313 4.40060 Alpha virt. eigenvalues -- 4.41615 4.43362 4.43988 4.47299 4.48759 Alpha virt. eigenvalues -- 4.49861 4.50071 4.51259 4.53155 4.54651 Alpha virt. eigenvalues -- 4.57566 4.58552 4.59881 4.61183 4.61477 Alpha virt. eigenvalues -- 4.63505 4.65095 4.66883 4.67989 4.69830 Alpha virt. eigenvalues -- 4.70874 4.71384 4.73043 4.74399 4.75930 Alpha virt. eigenvalues -- 4.78208 4.79924 4.80985 4.82968 4.85396 Alpha virt. eigenvalues -- 4.87429 4.87479 4.91370 4.93108 4.94564 Alpha virt. eigenvalues -- 4.96554 4.98836 4.99669 5.01372 5.01887 Alpha virt. eigenvalues -- 5.03716 5.04404 5.06490 5.08683 5.09642 Alpha virt. eigenvalues -- 5.10077 5.12593 5.14008 5.16251 5.16791 Alpha virt. eigenvalues -- 5.17419 5.20450 5.21664 5.23008 5.24272 Alpha virt. eigenvalues -- 5.25395 5.27205 5.28126 5.31500 5.31796 Alpha virt. eigenvalues -- 5.35361 5.37656 5.40106 5.41430 5.44510 Alpha virt. eigenvalues -- 5.46325 5.49779 5.52261 5.52952 5.56780 Alpha virt. eigenvalues -- 5.60908 5.61570 5.63148 5.64048 5.67595 Alpha virt. eigenvalues -- 5.75002 5.79727 5.81069 5.83325 5.87498 Alpha virt. eigenvalues -- 5.87684 5.90803 5.92813 5.93592 5.95227 Alpha virt. eigenvalues -- 5.96390 5.97493 6.00461 6.04166 6.08928 Alpha virt. eigenvalues -- 6.11685 6.20227 6.21756 6.23722 6.27942 Alpha virt. eigenvalues -- 6.30090 6.31298 6.35759 6.39039 6.41784 Alpha virt. eigenvalues -- 6.43432 6.47692 6.48367 6.50722 6.52794 Alpha virt. eigenvalues -- 6.55591 6.56589 6.57638 6.59706 6.63220 Alpha virt. eigenvalues -- 6.65318 6.66418 6.68913 6.70706 6.76277 Alpha virt. eigenvalues -- 6.78044 6.78248 6.81116 6.85448 6.87963 Alpha virt. eigenvalues -- 6.88538 6.91829 6.92452 6.95620 6.98589 Alpha virt. eigenvalues -- 7.01972 7.07019 7.09707 7.11739 7.15493 Alpha virt. eigenvalues -- 7.18405 7.20307 7.22975 7.25933 7.30835 Alpha virt. eigenvalues -- 7.32406 7.43958 7.44782 7.53427 7.68141 Alpha virt. eigenvalues -- 7.77040 7.81245 7.93045 8.11605 8.29610 Alpha virt. eigenvalues -- 8.31876 13.28074 14.54573 14.77166 15.41762 Alpha virt. eigenvalues -- 17.18663 17.42920 17.78226 18.12849 18.62294 Beta occ. eigenvalues -- -19.36212 -19.32350 -19.32087 -19.30779 -10.36484 Beta occ. eigenvalues -- -10.35891 -10.30632 -10.29195 -10.28410 -1.26306 Beta occ. eigenvalues -- -1.22907 -1.03119 -0.96263 -0.88200 -0.84005 Beta occ. eigenvalues -- -0.80165 -0.71181 -0.68965 -0.62700 -0.60493 Beta occ. eigenvalues -- -0.59160 -0.57867 -0.56140 -0.52295 -0.51680 Beta occ. eigenvalues -- -0.49891 -0.49435 -0.48609 -0.48178 -0.46741 Beta occ. eigenvalues -- -0.44800 -0.43150 -0.42710 -0.40514 -0.36345 Beta occ. eigenvalues -- -0.35085 Beta virt. eigenvalues -- -0.03618 0.02643 0.03587 0.03672 0.04301 Beta virt. eigenvalues -- 0.05233 0.05551 0.05723 0.06309 0.07583 Beta virt. eigenvalues -- 0.07847 0.07925 0.08511 0.09876 0.10212 Beta virt. eigenvalues -- 0.11512 0.11622 0.11967 0.12373 0.13032 Beta virt. eigenvalues -- 0.13335 0.13782 0.13896 0.14359 0.14811 Beta virt. eigenvalues -- 0.15169 0.15251 0.15792 0.16433 0.16536 Beta virt. eigenvalues -- 0.17207 0.18335 0.18472 0.19035 0.19644 Beta virt. eigenvalues -- 0.20777 0.21142 0.21942 0.22420 0.22710 Beta virt. eigenvalues -- 0.22829 0.23151 0.23729 0.24460 0.24699 Beta virt. eigenvalues -- 0.25603 0.25938 0.26302 0.26553 0.27111 Beta virt. eigenvalues -- 0.27569 0.28424 0.28622 0.29509 0.29829 Beta virt. eigenvalues -- 0.30368 0.30528 0.30905 0.32047 0.32238 Beta virt. eigenvalues -- 0.32288 0.33613 0.33819 0.34524 0.34766 Beta virt. eigenvalues -- 0.35316 0.35665 0.36311 0.36820 0.37458 Beta virt. eigenvalues -- 0.38172 0.38375 0.38965 0.39379 0.39903 Beta virt. eigenvalues -- 0.40272 0.41062 0.41262 0.41422 0.41893 Beta virt. eigenvalues -- 0.42128 0.42921 0.43441 0.43668 0.43796 Beta virt. eigenvalues -- 0.44100 0.44800 0.45275 0.45626 0.46080 Beta virt. eigenvalues -- 0.46520 0.46838 0.47532 0.48524 0.49298 Beta virt. eigenvalues -- 0.49582 0.50572 0.51062 0.51399 0.52034 Beta virt. eigenvalues -- 0.52415 0.52871 0.53815 0.54090 0.54231 Beta virt. eigenvalues -- 0.55508 0.55963 0.56455 0.57739 0.57946 Beta virt. eigenvalues -- 0.58203 0.58875 0.59594 0.60192 0.60735 Beta virt. eigenvalues -- 0.61321 0.62344 0.62784 0.63382 0.63646 Beta virt. eigenvalues -- 0.64751 0.66144 0.66245 0.67119 0.68824 Beta virt. eigenvalues -- 0.69645 0.70231 0.71389 0.72035 0.72413 Beta virt. eigenvalues -- 0.73630 0.73896 0.74349 0.74698 0.75547 Beta virt. eigenvalues -- 0.76389 0.76856 0.77350 0.78024 0.78660 Beta virt. eigenvalues -- 0.79388 0.79494 0.80344 0.80971 0.81539 Beta virt. eigenvalues -- 0.82059 0.82998 0.83337 0.83756 0.84868 Beta virt. eigenvalues -- 0.85095 0.85665 0.86418 0.87053 0.87858 Beta virt. eigenvalues -- 0.88222 0.88666 0.89368 0.90400 0.90984 Beta virt. eigenvalues -- 0.91540 0.91676 0.92263 0.93302 0.93838 Beta virt. eigenvalues -- 0.94536 0.95093 0.95601 0.96364 0.96889 Beta virt. eigenvalues -- 0.97090 0.97920 0.98608 0.99138 1.00007 Beta virt. eigenvalues -- 1.00561 1.00696 1.01215 1.01696 1.02477 Beta virt. eigenvalues -- 1.02900 1.03334 1.04173 1.05632 1.06059 Beta virt. eigenvalues -- 1.06994 1.07092 1.08021 1.08546 1.09726 Beta virt. eigenvalues -- 1.10347 1.10812 1.11467 1.12496 1.12788 Beta virt. eigenvalues -- 1.13658 1.14576 1.15721 1.15973 1.17041 Beta virt. eigenvalues -- 1.17888 1.18079 1.18830 1.19512 1.20148 Beta virt. eigenvalues -- 1.20532 1.22199 1.22393 1.23352 1.24795 Beta virt. eigenvalues -- 1.25115 1.25544 1.26671 1.27284 1.27764 Beta virt. eigenvalues -- 1.29295 1.29702 1.31579 1.31979 1.32557 Beta virt. eigenvalues -- 1.33178 1.34301 1.35732 1.36526 1.36742 Beta virt. eigenvalues -- 1.37052 1.37684 1.39024 1.39838 1.41806 Beta virt. eigenvalues -- 1.42009 1.42640 1.43211 1.44799 1.45285 Beta virt. eigenvalues -- 1.46551 1.46907 1.47765 1.48448 1.48511 Beta virt. eigenvalues -- 1.49405 1.50583 1.50678 1.51032 1.52856 Beta virt. eigenvalues -- 1.53271 1.54153 1.54410 1.55438 1.55827 Beta virt. eigenvalues -- 1.56171 1.56840 1.57915 1.58807 1.59157 Beta virt. eigenvalues -- 1.60307 1.60435 1.61643 1.61890 1.62708 Beta virt. eigenvalues -- 1.63605 1.64502 1.64955 1.65818 1.66866 Beta virt. eigenvalues -- 1.67588 1.68338 1.68589 1.69468 1.70640 Beta virt. eigenvalues -- 1.71285 1.71853 1.72544 1.73171 1.74149 Beta virt. eigenvalues -- 1.75369 1.76040 1.76557 1.77433 1.78115 Beta virt. eigenvalues -- 1.78720 1.80718 1.81326 1.81798 1.82940 Beta virt. eigenvalues -- 1.84050 1.85185 1.86066 1.87031 1.87890 Beta virt. eigenvalues -- 1.88950 1.89704 1.90613 1.91729 1.92228 Beta virt. eigenvalues -- 1.93414 1.94079 1.95829 1.97160 1.98030 Beta virt. eigenvalues -- 1.99294 1.99810 2.00526 2.01744 2.02557 Beta virt. eigenvalues -- 2.05011 2.06268 2.07324 2.08128 2.08572 Beta virt. eigenvalues -- 2.08762 2.09737 2.11070 2.12212 2.12382 Beta virt. eigenvalues -- 2.12999 2.13979 2.15861 2.16124 2.17616 Beta virt. eigenvalues -- 2.18002 2.19388 2.20363 2.21082 2.22976 Beta virt. eigenvalues -- 2.24044 2.25442 2.26702 2.27875 2.28222 Beta virt. eigenvalues -- 2.28606 2.29487 2.30380 2.32164 2.32812 Beta virt. eigenvalues -- 2.33316 2.35345 2.37886 2.38523 2.39224 Beta virt. eigenvalues -- 2.41202 2.41475 2.42305 2.44127 2.45753 Beta virt. eigenvalues -- 2.47473 2.48936 2.50310 2.51962 2.53439 Beta virt. eigenvalues -- 2.54579 2.54908 2.58109 2.58955 2.59903 Beta virt. eigenvalues -- 2.61862 2.64931 2.66483 2.67538 2.69148 Beta virt. eigenvalues -- 2.70460 2.71266 2.72904 2.74914 2.77781 Beta virt. eigenvalues -- 2.78012 2.80349 2.83263 2.83923 2.85064 Beta virt. eigenvalues -- 2.86277 2.87879 2.89134 2.92664 2.96416 Beta virt. eigenvalues -- 2.97356 2.99132 3.00745 3.00836 3.03947 Beta virt. eigenvalues -- 3.07599 3.11620 3.11704 3.13745 3.15827 Beta virt. eigenvalues -- 3.19233 3.21669 3.23225 3.24955 3.25264 Beta virt. eigenvalues -- 3.27327 3.28274 3.29475 3.30134 3.31396 Beta virt. eigenvalues -- 3.32358 3.33591 3.35432 3.36764 3.38468 Beta virt. eigenvalues -- 3.40715 3.42388 3.42984 3.45397 3.45947 Beta virt. eigenvalues -- 3.47593 3.47930 3.49870 3.51170 3.52817 Beta virt. eigenvalues -- 3.53545 3.54519 3.56763 3.56867 3.57682 Beta virt. eigenvalues -- 3.59415 3.60666 3.61855 3.62595 3.64244 Beta virt. eigenvalues -- 3.65248 3.67530 3.69270 3.70101 3.70825 Beta virt. eigenvalues -- 3.71618 3.73088 3.73771 3.75089 3.76226 Beta virt. eigenvalues -- 3.77098 3.79870 3.80897 3.81330 3.82832 Beta virt. eigenvalues -- 3.83290 3.85307 3.88777 3.89349 3.91359 Beta virt. eigenvalues -- 3.92569 3.93392 3.96115 3.97238 3.99077 Beta virt. eigenvalues -- 4.00308 4.00843 4.02769 4.03193 4.03534 Beta virt. eigenvalues -- 4.04846 4.06008 4.07983 4.08860 4.09336 Beta virt. eigenvalues -- 4.09463 4.10430 4.11648 4.13073 4.15479 Beta virt. eigenvalues -- 4.16025 4.16371 4.20828 4.22262 4.23733 Beta virt. eigenvalues -- 4.24447 4.26304 4.26511 4.29030 4.29896 Beta virt. eigenvalues -- 4.32794 4.34525 4.36435 4.36603 4.37434 Beta virt. eigenvalues -- 4.40224 4.41744 4.43635 4.44247 4.47355 Beta virt. eigenvalues -- 4.48986 4.50125 4.50902 4.51630 4.53510 Beta virt. eigenvalues -- 4.54720 4.57651 4.58739 4.60149 4.61248 Beta virt. eigenvalues -- 4.61642 4.63785 4.65200 4.67156 4.68328 Beta virt. eigenvalues -- 4.70276 4.71089 4.71688 4.73196 4.74482 Beta virt. eigenvalues -- 4.76402 4.78296 4.80343 4.81077 4.83512 Beta virt. eigenvalues -- 4.85475 4.87516 4.87554 4.91411 4.93235 Beta virt. eigenvalues -- 4.94671 4.96629 4.98925 4.99759 5.01409 Beta virt. eigenvalues -- 5.01941 5.03815 5.04429 5.06524 5.08735 Beta virt. eigenvalues -- 5.09689 5.10127 5.12676 5.14086 5.16283 Beta virt. eigenvalues -- 5.16868 5.17487 5.20472 5.21683 5.23023 Beta virt. eigenvalues -- 5.24303 5.25425 5.27259 5.28141 5.31558 Beta virt. eigenvalues -- 5.31832 5.35440 5.37714 5.40136 5.41453 Beta virt. eigenvalues -- 5.44532 5.46447 5.49857 5.52322 5.52991 Beta virt. eigenvalues -- 5.56871 5.61020 5.61717 5.63171 5.64095 Beta virt. eigenvalues -- 5.67711 5.75428 5.79967 5.81237 5.83532 Beta virt. eigenvalues -- 5.87638 5.88386 5.90986 5.92954 5.93726 Beta virt. eigenvalues -- 5.95799 5.97839 5.98288 6.00945 6.04759 Beta virt. eigenvalues -- 6.09067 6.11719 6.22161 6.24743 6.26459 Beta virt. eigenvalues -- 6.28464 6.30753 6.33451 6.36056 6.39317 Beta virt. eigenvalues -- 6.41899 6.43666 6.48117 6.50125 6.52905 Beta virt. eigenvalues -- 6.53806 6.55793 6.56624 6.57817 6.61606 Beta virt. eigenvalues -- 6.64608 6.66089 6.67344 6.70130 6.70826 Beta virt. eigenvalues -- 6.78205 6.81033 6.81953 6.82956 6.85950 Beta virt. eigenvalues -- 6.88550 6.89497 6.92462 6.93364 6.98538 Beta virt. eigenvalues -- 7.00873 7.02337 7.07045 7.09738 7.15513 Beta virt. eigenvalues -- 7.17449 7.18552 7.21063 7.23130 7.28751 Beta virt. eigenvalues -- 7.30915 7.33963 7.44726 7.47155 7.53448 Beta virt. eigenvalues -- 7.68144 7.78017 7.81303 7.94246 8.11614 Beta virt. eigenvalues -- 8.30572 8.31900 13.31000 14.54649 14.78519 Beta virt. eigenvalues -- 15.41774 17.18657 17.42919 17.78236 18.12845 Beta virt. eigenvalues -- 18.62306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368043 0.424271 -0.000171 -0.011598 -0.000550 -0.004671 2 C 0.424271 6.187053 0.396914 0.410350 -0.238082 -0.172758 3 H -0.000171 0.396914 0.400782 -0.007944 -0.029825 -0.012687 4 H -0.011598 0.410350 -0.007944 0.384130 -0.010953 -0.019313 5 C -0.000550 -0.238082 -0.029825 -0.010953 5.611633 0.394431 6 H -0.004671 -0.172758 -0.012687 -0.019313 0.394431 0.622352 7 C -0.019556 0.105636 0.009913 -0.005657 -0.223461 -0.081362 8 H -0.008659 -0.075619 -0.021647 -0.005437 -0.016879 0.031263 9 H -0.010688 0.024444 0.001699 0.006350 -0.014176 -0.034280 10 C 0.007621 -0.045346 0.001456 0.002963 0.078714 0.026145 11 H 0.000709 0.006287 0.000504 0.000143 0.020576 -0.013766 12 C -0.000091 0.008272 -0.000702 -0.000681 -0.053566 -0.005465 13 H -0.000152 -0.002072 -0.000626 -0.000494 -0.002198 0.001693 14 H 0.000150 0.001872 0.000320 0.000148 0.002737 -0.000664 15 H 0.000072 0.000835 0.000010 0.000038 -0.004064 -0.000793 16 O -0.000312 0.082832 0.009502 -0.000429 -0.059937 -0.043006 17 O 0.006031 0.026050 0.005681 -0.029233 -0.152968 0.042954 18 H -0.000876 -0.013104 -0.000307 0.000718 0.001764 0.020250 19 O -0.000466 -0.002437 -0.000676 -0.000332 -0.009234 -0.000009 20 O 0.000030 0.009646 0.000553 0.000252 -0.003414 -0.004244 7 8 9 10 11 12 1 H -0.019556 -0.008659 -0.010688 0.007621 0.000709 -0.000091 2 C 0.105636 -0.075619 0.024444 -0.045346 0.006287 0.008272 3 H 0.009913 -0.021647 0.001699 0.001456 0.000504 -0.000702 4 H -0.005657 -0.005437 0.006350 0.002963 0.000143 -0.000681 5 C -0.223461 -0.016879 -0.014176 0.078714 0.020576 -0.053566 6 H -0.081362 0.031263 -0.034280 0.026145 -0.013766 -0.005465 7 C 6.078405 0.317117 0.440147 -0.232108 -0.004030 0.077868 8 H 0.317117 0.593278 -0.029306 -0.053791 0.008380 -0.028026 9 H 0.440147 -0.029306 0.500990 -0.124296 0.002726 0.005174 10 C -0.232108 -0.053791 -0.124296 6.017885 0.283517 -0.141805 11 H -0.004030 0.008380 0.002726 0.283517 0.513863 -0.074486 12 C 0.077868 -0.028026 0.005174 -0.141805 -0.074486 6.050477 13 H 0.002481 0.012682 0.002089 -0.012211 0.019403 0.296516 14 H -0.026780 -0.023365 -0.001166 -0.009922 -0.015952 0.418005 15 H -0.002245 -0.005598 -0.002957 -0.018738 -0.036569 0.437876 16 O 0.022391 -0.007419 -0.000533 -0.014518 0.005268 -0.011529 17 O -0.015181 -0.005472 -0.002080 0.009143 -0.003117 0.004265 18 H 0.006192 0.000618 -0.000049 -0.000890 -0.001274 0.000186 19 O 0.057686 0.009124 0.031997 -0.142030 -0.083786 0.042713 20 O 0.064475 -0.003917 -0.051799 -0.087056 0.028887 -0.007101 13 14 15 16 17 18 1 H -0.000152 0.000150 0.000072 -0.000312 0.006031 -0.000876 2 C -0.002072 0.001872 0.000835 0.082832 0.026050 -0.013104 3 H -0.000626 0.000320 0.000010 0.009502 0.005681 -0.000307 4 H -0.000494 0.000148 0.000038 -0.000429 -0.029233 0.000718 5 C -0.002198 0.002737 -0.004064 -0.059937 -0.152968 0.001764 6 H 0.001693 -0.000664 -0.000793 -0.043006 0.042954 0.020250 7 C 0.002481 -0.026780 -0.002245 0.022391 -0.015181 0.006192 8 H 0.012682 -0.023365 -0.005598 -0.007419 -0.005472 0.000618 9 H 0.002089 -0.001166 -0.002957 -0.000533 -0.002080 -0.000049 10 C -0.012211 -0.009922 -0.018738 -0.014518 0.009143 -0.000890 11 H 0.019403 -0.015952 -0.036569 0.005268 -0.003117 -0.001274 12 C 0.296516 0.418005 0.437876 -0.011529 0.004265 0.000186 13 H 0.352678 -0.025480 -0.035357 0.007326 -0.002042 -0.001135 14 H -0.025480 0.396737 0.029012 0.001731 0.000186 -0.000225 15 H -0.035357 0.029012 0.403890 -0.003894 0.000392 0.000116 16 O 0.007326 0.001731 -0.003894 8.569348 -0.138055 0.027175 17 O -0.002042 0.000186 0.000392 -0.138055 8.397700 0.185223 18 H -0.001135 -0.000225 0.000116 0.027175 0.185223 0.593948 19 O -0.002523 0.012612 0.031352 0.004468 0.000005 -0.000007 20 O -0.000747 -0.003405 -0.003067 -0.000090 -0.000371 0.000004 19 20 1 H -0.000466 0.000030 2 C -0.002437 0.009646 3 H -0.000676 0.000553 4 H -0.000332 0.000252 5 C -0.009234 -0.003414 6 H -0.000009 -0.004244 7 C 0.057686 0.064475 8 H 0.009124 -0.003917 9 H 0.031997 -0.051799 10 C -0.142030 -0.087056 11 H -0.083786 0.028887 12 C 0.042713 -0.007101 13 H -0.002523 -0.000747 14 H 0.012612 -0.003405 15 H 0.031352 -0.003067 16 O 0.004468 -0.000090 17 O 0.000005 -0.000371 18 H -0.000007 0.000004 19 O 8.553965 -0.238525 20 O -0.238525 8.671510 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000705 0.000038 0.000426 -0.000737 0.000603 0.000240 2 C 0.000038 0.002385 0.001043 -0.000276 0.000350 0.005288 3 H 0.000426 0.001043 0.000291 0.000052 0.001070 0.001578 4 H -0.000737 -0.000276 0.000052 0.000512 -0.001607 -0.001602 5 C 0.000603 0.000350 0.001070 -0.001607 -0.004084 -0.006771 6 H 0.000240 0.005288 0.001578 -0.001602 -0.006771 0.012813 7 C -0.000626 0.001726 -0.001257 0.002736 0.003860 0.004553 8 H -0.000392 -0.001754 -0.001255 0.000587 0.002675 -0.001601 9 H -0.000350 -0.005474 -0.001304 0.000269 0.002916 -0.005956 10 C -0.000101 -0.001054 0.000302 -0.000451 -0.005134 -0.004645 11 H -0.000002 -0.000430 0.000057 -0.000138 -0.000599 -0.000753 12 C 0.000185 0.000134 -0.000219 0.000129 0.001969 -0.000286 13 H -0.000069 -0.000415 -0.000050 0.000018 0.000293 -0.000324 14 H 0.000070 0.000231 0.000017 -0.000015 0.000332 0.000075 15 H 0.000047 0.000293 -0.000009 0.000022 -0.000308 0.000098 16 O -0.000193 -0.002166 -0.000857 0.000894 0.002281 -0.003886 17 O -0.000012 0.000337 0.000075 0.000009 -0.000152 0.000391 18 H 0.000011 0.000055 0.000009 -0.000020 -0.000092 0.000162 19 O -0.000157 -0.001121 -0.000162 0.000034 0.000836 -0.000708 20 O 0.000147 0.000815 0.000085 0.000027 0.001237 0.001141 7 8 9 10 11 12 1 H -0.000626 -0.000392 -0.000350 -0.000101 -0.000002 0.000185 2 C 0.001726 -0.001754 -0.005474 -0.001054 -0.000430 0.000134 3 H -0.001257 -0.001255 -0.001304 0.000302 0.000057 -0.000219 4 H 0.002736 0.000587 0.000269 -0.000451 -0.000138 0.000129 5 C 0.003860 0.002675 0.002916 -0.005134 -0.000599 0.001969 6 H 0.004553 -0.001601 -0.005956 -0.004645 -0.000753 -0.000286 7 C 0.030831 -0.005181 -0.021144 0.004559 -0.004120 -0.001349 8 H -0.005181 0.002149 0.003646 0.001748 0.000435 -0.001627 9 H -0.021144 0.003646 0.017382 0.007866 0.002465 -0.000877 10 C 0.004559 0.001748 0.007866 -0.009248 0.010206 -0.006552 11 H -0.004120 0.000435 0.002465 0.010206 0.008055 -0.005275 12 C -0.001349 -0.001627 -0.000877 -0.006552 -0.005275 0.010878 13 H -0.002066 -0.000157 0.000671 0.004993 0.000041 -0.004441 14 H 0.001313 -0.000123 -0.000338 -0.002153 0.000381 0.001405 15 H 0.001275 -0.000026 -0.001055 -0.011678 -0.001134 0.005600 16 O -0.002718 0.000416 0.001669 0.002786 0.000194 0.000126 17 O 0.000079 -0.000104 -0.000073 -0.000144 0.000103 -0.000074 18 H 0.000053 -0.000005 -0.000033 -0.000177 0.000009 0.000034 19 O -0.004898 0.003756 0.009865 -0.022541 -0.007611 0.007645 20 O 0.009027 -0.002103 -0.017633 0.016835 0.001043 -0.001983 13 14 15 16 17 18 1 H -0.000069 0.000070 0.000047 -0.000193 -0.000012 0.000011 2 C -0.000415 0.000231 0.000293 -0.002166 0.000337 0.000055 3 H -0.000050 0.000017 -0.000009 -0.000857 0.000075 0.000009 4 H 0.000018 -0.000015 0.000022 0.000894 0.000009 -0.000020 5 C 0.000293 0.000332 -0.000308 0.002281 -0.000152 -0.000092 6 H -0.000324 0.000075 0.000098 -0.003886 0.000391 0.000162 7 C -0.002066 0.001313 0.001275 -0.002718 0.000079 0.000053 8 H -0.000157 -0.000123 -0.000026 0.000416 -0.000104 -0.000005 9 H 0.000671 -0.000338 -0.001055 0.001669 -0.000073 -0.000033 10 C 0.004993 -0.002153 -0.011678 0.002786 -0.000144 -0.000177 11 H 0.000041 0.000381 -0.001134 0.000194 0.000103 0.000009 12 C -0.004441 0.001405 0.005600 0.000126 -0.000074 0.000034 13 H -0.000397 0.002317 -0.001580 -0.000080 -0.000062 0.000006 14 H 0.002317 -0.003214 -0.001181 0.000105 0.000002 0.000006 15 H -0.001580 -0.001181 0.007298 -0.000071 -0.000002 0.000009 16 O -0.000080 0.000105 -0.000071 0.002277 -0.000312 -0.000097 17 O -0.000062 0.000002 -0.000002 -0.000312 -0.000291 0.000054 18 H 0.000006 0.000006 0.000009 -0.000097 0.000054 -0.000016 19 O 0.000085 -0.000795 0.004001 0.000015 -0.000031 0.000004 20 O 0.000141 0.000051 -0.000813 -0.000138 0.000031 -0.000005 19 20 1 H -0.000157 0.000147 2 C -0.001121 0.000815 3 H -0.000162 0.000085 4 H 0.000034 0.000027 5 C 0.000836 0.001237 6 H -0.000708 0.001141 7 C -0.004898 0.009027 8 H 0.003756 -0.002103 9 H 0.009865 -0.017633 10 C -0.022541 0.016835 11 H -0.007611 0.001043 12 C 0.007645 -0.001983 13 H 0.000085 0.000141 14 H -0.000795 0.000051 15 H 0.004001 -0.000813 16 O 0.000015 -0.000138 17 O -0.000031 0.000031 18 H 0.000004 -0.000005 19 O 0.453289 -0.153846 20 O -0.153846 0.856374 Mulliken charges and spin densities: 1 2 1 H 0.250863 -0.000166 2 C -1.135042 0.000004 3 H 0.247252 -0.000107 4 H 0.286978 0.000444 5 C 0.709450 -0.000327 6 H 0.253930 -0.000194 7 C -0.571932 0.016652 8 H 0.312673 0.001085 9 H 0.255714 -0.007489 10 C 0.455266 -0.014580 11 H 0.342715 0.002926 12 C -1.017900 0.005422 13 H 0.390172 -0.001077 14 H 0.243448 -0.001513 15 H 0.209688 0.000787 16 O -0.450319 0.000245 17 O -0.329110 -0.000173 18 H 0.181672 -0.000034 19 O -0.263897 0.287661 20 O -0.371621 0.710434 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.349950 0.000175 5 C 0.963380 -0.000520 7 C -0.003544 0.010248 10 C 0.797981 -0.011655 12 C -0.174591 0.003619 16 O -0.450319 0.000245 17 O -0.147438 -0.000207 19 O -0.263897 0.287661 20 O -0.371621 0.710434 Electronic spatial extent (au): = 1607.3354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6592 Y= 1.2227 Z= -0.6048 Tot= 2.1479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5012 YY= -51.3137 ZZ= -52.1390 XY= -3.8361 XZ= -4.1350 YZ= -3.8223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5166 YY= 5.6709 ZZ= 4.8456 XY= -3.8361 XZ= -4.1350 YZ= -3.8223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8549 YYY= 8.9078 ZZZ= -5.9676 XYY= 8.1126 XXY= 14.8818 XXZ= -5.7711 XZZ= 3.9895 YZZ= 5.9307 YYZ= -5.9615 XYZ= -5.0975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1465.5101 YYYY= -471.2261 ZZZZ= -146.3541 XXXY= -1.3433 XXXZ= -30.0591 YYYX= 35.7533 YYYZ= -9.9885 ZZZX= -9.0117 ZZZY= -6.2883 XXYY= -288.2970 XXZZ= -234.0252 YYZZ= -103.0493 XXYZ= -28.7745 YYXZ= -18.0231 ZZXY= 16.0914 N-N= 4.874852960685D+02 E-N=-2.141691286143D+03 KE= 4.946862829168D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00398 0.00142 0.00133 2 C(13) 0.00044 0.49169 0.17545 0.16401 3 H(1) 0.00001 0.03855 0.01375 0.01286 4 H(1) 0.00013 0.59748 0.21319 0.19930 5 C(13) -0.00073 -0.81888 -0.29220 -0.27315 6 H(1) -0.00001 -0.05118 -0.01826 -0.01707 7 C(13) 0.00307 3.45667 1.23343 1.15302 8 H(1) -0.00022 -0.99962 -0.35669 -0.33344 9 H(1) -0.00048 -2.15531 -0.76907 -0.71893 10 C(13) -0.00983 -11.05164 -3.94350 -3.68643 11 H(1) 0.00332 14.83779 5.29449 4.94935 12 C(13) -0.00007 -0.07951 -0.02837 -0.02652 13 H(1) -0.00043 -1.91801 -0.68439 -0.63978 14 H(1) -0.00013 -0.60095 -0.21443 -0.20045 15 H(1) -0.00008 -0.34209 -0.12207 -0.11411 16 O(17) -0.00021 0.12892 0.04600 0.04300 17 O(17) -0.00007 0.04162 0.01485 0.01388 18 H(1) 0.00000 0.00476 0.00170 0.00159 19 O(17) 0.03965 -24.03752 -8.57718 -8.01805 20 O(17) 0.03805 -23.06699 -8.23088 -7.69432 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001872 -0.000599 -0.001273 2 Atom 0.002480 -0.001090 -0.001391 3 Atom 0.001475 -0.000943 -0.000533 4 Atom 0.001398 -0.000689 -0.000710 5 Atom 0.005437 -0.002864 -0.002573 6 Atom 0.004124 -0.002310 -0.001813 7 Atom 0.006320 0.006118 -0.012438 8 Atom 0.002953 -0.004077 0.001124 9 Atom 0.013231 -0.005936 -0.007295 10 Atom 0.011319 -0.000981 -0.010338 11 Atom 0.007738 -0.001243 -0.006495 12 Atom -0.000923 0.003406 -0.002483 13 Atom 0.000488 0.001506 -0.001994 14 Atom -0.002280 0.002497 -0.000217 15 Atom -0.003628 0.007954 -0.004326 16 Atom 0.002546 -0.000833 -0.001713 17 Atom 0.000662 -0.000269 -0.000393 18 Atom 0.000984 -0.000374 -0.000610 19 Atom -0.566939 -0.014094 0.581032 20 Atom -1.108933 0.011665 1.097268 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001334 0.000473 -0.000158 2 Atom -0.001092 0.000710 -0.000163 3 Atom -0.000427 0.001033 -0.000175 4 Atom -0.000283 0.000108 -0.000037 5 Atom 0.000313 -0.000466 0.000087 6 Atom 0.000079 -0.001342 -0.000005 7 Atom -0.011803 0.007964 -0.005687 8 Atom 0.000319 0.005758 0.000373 9 Atom -0.005712 0.008403 -0.001071 10 Atom 0.009023 0.001249 0.002306 11 Atom 0.011223 -0.008220 -0.003829 12 Atom 0.006519 0.002867 0.003675 13 Atom 0.003378 0.000862 0.000871 14 Atom 0.003555 0.002834 0.004968 15 Atom 0.003236 0.000359 0.001218 16 Atom 0.001355 0.000101 0.000026 17 Atom 0.000315 0.000144 0.000057 18 Atom 0.000691 -0.000254 -0.000085 19 Atom -0.381930 0.521375 -1.099395 20 Atom -0.777397 0.997293 -2.010599 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.720 -0.257 -0.240 -0.2164 -0.1823 0.9591 1 H(1) Bbb -0.0012 -0.624 -0.223 -0.208 0.3556 0.9002 0.2514 Bcc 0.0025 1.344 0.480 0.448 0.9092 -0.3955 0.1300 Baa -0.0015 -0.204 -0.073 -0.068 -0.2271 -0.2147 0.9499 2 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 0.2168 0.9398 0.2642 Bcc 0.0029 0.391 0.139 0.130 0.9494 -0.2659 0.1669 Baa -0.0010 -0.542 -0.193 -0.181 0.1806 0.9831 -0.0291 3 H(1) Bbb -0.0010 -0.517 -0.184 -0.172 -0.3732 0.0959 0.9228 Bcc 0.0020 1.059 0.378 0.353 0.9100 -0.1558 0.3842 Baa -0.0007 -0.397 -0.142 -0.132 0.0724 0.7839 0.6166 4 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 -0.1221 -0.6066 0.7856 Bcc 0.0014 0.769 0.275 0.257 0.9899 -0.1322 0.0518 Baa -0.0029 -0.391 -0.139 -0.130 -0.0532 0.9470 -0.3167 5 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 0.0427 0.3190 0.9468 Bcc 0.0055 0.735 0.262 0.245 0.9977 0.0368 -0.0574 Baa -0.0023 -1.233 -0.440 -0.411 -0.0230 0.9984 -0.0515 6 H(1) Bbb -0.0021 -1.122 -0.400 -0.374 0.2097 0.0552 0.9762 Bcc 0.0044 2.355 0.840 0.786 0.9775 0.0117 -0.2106 Baa -0.0155 -2.076 -0.741 -0.693 -0.3006 0.0858 0.9499 7 C(13) Bbb -0.0054 -0.720 -0.257 -0.240 0.6548 0.7427 0.1402 Bcc 0.0208 2.796 0.998 0.933 0.6934 -0.6641 0.2795 Baa -0.0041 -2.195 -0.783 -0.732 0.1205 0.9720 -0.2017 8 H(1) Bbb -0.0038 -2.013 -0.718 -0.672 -0.6390 0.2314 0.7336 Bcc 0.0079 4.209 1.502 1.404 0.7598 0.0405 0.6489 Baa -0.0105 -5.625 -2.007 -1.876 -0.3768 -0.2606 0.8889 9 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 0.1273 0.9359 0.3283 Bcc 0.0176 9.407 3.357 3.138 0.9175 -0.2369 0.3195 Baa -0.0109 -1.466 -0.523 -0.489 0.0576 -0.2748 0.9598 10 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 -0.4742 0.8385 0.2685 Bcc 0.0163 2.183 0.779 0.728 0.8786 0.4705 0.0820 Baa -0.0107 -5.704 -2.035 -1.903 0.5489 -0.3432 0.7622 11 H(1) Bbb -0.0079 -4.191 -1.495 -1.398 -0.2751 0.7869 0.5524 Bcc 0.0185 9.895 3.531 3.301 0.7893 0.5129 -0.3375 Baa -0.0056 -0.758 -0.270 -0.253 0.8271 -0.5513 -0.1092 12 C(13) Bbb -0.0042 -0.566 -0.202 -0.189 -0.1120 -0.3521 0.9293 Bcc 0.0099 1.324 0.472 0.442 0.5507 0.7564 0.3529 Baa -0.0025 -1.307 -0.466 -0.436 0.7514 -0.5676 -0.3365 13 H(1) Bbb -0.0022 -1.168 -0.417 -0.390 0.1474 -0.3527 0.9240 Bcc 0.0046 2.475 0.883 0.826 0.6431 0.7440 0.1814 Baa -0.0043 -2.279 -0.813 -0.760 0.8711 -0.1056 -0.4796 14 H(1) Bbb -0.0040 -2.124 -0.758 -0.709 -0.2900 0.6775 -0.6759 Bcc 0.0083 4.403 1.571 1.469 0.3963 0.7279 0.5596 Baa -0.0045 -2.402 -0.857 -0.801 0.7882 -0.1463 -0.5978 15 H(1) Bbb -0.0044 -2.357 -0.841 -0.786 0.5618 -0.2254 0.7960 Bcc 0.0089 4.758 1.698 1.587 0.2512 0.9632 0.0954 Baa -0.0017 0.124 0.044 0.041 -0.0285 0.0148 0.9995 16 O(17) Bbb -0.0013 0.095 0.034 0.032 -0.3309 0.9434 -0.0234 Bcc 0.0030 -0.219 -0.078 -0.073 0.9432 0.3314 0.0220 Baa -0.0004 0.030 0.011 0.010 -0.0549 -0.2547 0.9655 17 O(17) Bbb -0.0004 0.026 0.009 0.009 -0.3150 0.9219 0.2253 Bcc 0.0008 -0.056 -0.020 -0.019 0.9475 0.2918 0.1308 Baa -0.0007 -0.361 -0.129 -0.120 -0.3919 0.7423 -0.5435 18 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 -0.1055 0.5506 0.8281 Bcc 0.0013 0.699 0.249 0.233 0.9139 0.3819 -0.1375 Baa -0.8572 62.027 22.133 20.690 -0.1256 0.7657 0.6308 19 O(17) Bbb -0.7567 54.753 19.537 18.263 0.9505 0.2750 -0.1445 Bcc 1.6139 -116.779 -41.670 -38.953 0.2841 -0.5815 0.7623 Baa -1.5311 110.793 39.534 36.957 0.2690 0.8115 0.5187 20 O(17) Bbb -1.4928 108.015 38.542 36.030 0.9176 -0.0523 -0.3940 Bcc 3.0239 -218.808 -78.076 -72.986 0.2926 -0.5820 0.7588 --------------------------------------------------------------------------------- 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 0.001078125 0.003931485 0.000637958 2 6 -0.000817972 0.000447651 -0.000282171 3 1 -0.000706799 0.000023231 -0.003832223 4 1 -0.003694655 -0.000000435 0.001248509 5 6 0.000917589 0.004844821 0.001642527 6 1 0.000100600 0.000219170 0.003357429 7 6 0.000882016 0.000369728 -0.001019429 8 1 -0.000031996 -0.000188001 -0.003551919 9 1 0.001241060 0.003421670 0.000207509 10 6 -0.004937262 -0.002941027 0.001061738 11 1 0.000287142 0.000008086 0.003251765 12 6 0.000307645 -0.000832420 -0.000352045 13 1 -0.003172275 -0.002069292 0.000094192 14 1 0.000980991 -0.000425341 -0.003732904 15 1 0.002707616 -0.002745794 0.001509032 16 8 0.011444686 -0.006431321 -0.008618697 17 8 -0.017420295 0.007529941 0.000991523 18 1 0.001898463 -0.009289460 0.007239735 19 8 0.003680930 -0.013067203 -0.011089804 20 8 0.005254392 0.017194511 0.011237274 ------------------------------------------------------------------- Cartesian Forces: Max 0.017420295 RMS 0.005344497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021145762 RMS 0.003899575 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 --- 0.00317 0.00323 0.00418 0.00496 0.00509 Eigenvalues --- 0.00578 0.01156 0.03304 0.03711 0.04236 Eigenvalues --- 0.04821 0.04883 0.04915 0.05639 0.05663 Eigenvalues --- 0.05693 0.05805 0.07465 0.08060 0.08636 Eigenvalues --- 0.12448 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16507 0.17008 Eigenvalues --- 0.19178 0.19619 0.22004 0.25000 0.25000 Eigenvalues --- 0.29062 0.29101 0.29767 0.30327 0.33678 Eigenvalues --- 0.33967 0.34087 0.34096 0.34118 0.34135 Eigenvalues --- 0.34157 0.34190 0.34242 0.34437 0.34454 Eigenvalues --- 0.37038 0.39512 0.52516 0.61689 RFO step: Lambda=-3.62960297D-03 EMin= 3.16975526D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03422295 RMS(Int)= 0.00063993 Iteration 2 RMS(Cart)= 0.00063106 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07183 -0.00409 0.00000 -0.01187 -0.01187 2.05996 R2 2.07132 -0.00385 0.00000 -0.01116 -0.01116 2.06016 R3 2.06599 -0.00388 0.00000 -0.01116 -0.01116 2.05482 R4 2.88430 -0.00642 0.00000 -0.02131 -0.02131 2.86298 R5 2.07877 -0.00335 0.00000 -0.00986 -0.00986 2.06891 R6 2.89873 -0.00756 0.00000 -0.02568 -0.02568 2.87305 R7 2.72222 -0.00907 0.00000 -0.02275 -0.02275 2.69948 R8 2.07386 -0.00353 0.00000 -0.01029 -0.01029 2.06357 R9 2.07066 -0.00363 0.00000 -0.01052 -0.01052 2.06015 R10 2.89794 -0.00726 0.00000 -0.02463 -0.02463 2.87331 R11 2.07011 -0.00318 0.00000 -0.00920 -0.00920 2.06091 R12 2.87317 -0.00656 0.00000 -0.02138 -0.02138 2.85179 R13 2.80469 -0.00973 0.00000 -0.02823 -0.02823 2.77646 R14 2.06570 -0.00374 0.00000 -0.01075 -0.01075 2.05495 R15 2.07103 -0.00382 0.00000 -0.01108 -0.01108 2.05994 R16 2.06924 -0.00411 0.00000 -0.01189 -0.01189 2.05735 R17 2.75788 -0.01764 0.00000 -0.04716 -0.04716 2.71072 R18 1.84108 -0.01192 0.00000 -0.02254 -0.02254 1.81855 R19 2.49628 -0.02115 0.00000 -0.03408 -0.03408 2.46220 A1 1.89631 0.00055 0.00000 0.00232 0.00230 1.89861 A2 1.89073 0.00044 0.00000 0.00307 0.00307 1.89380 A3 1.92294 -0.00058 0.00000 -0.00389 -0.00390 1.91905 A4 1.89483 0.00055 0.00000 0.00400 0.00400 1.89883 A5 1.93077 -0.00071 0.00000 -0.00456 -0.00457 1.92620 A6 1.92737 -0.00019 0.00000 -0.00063 -0.00063 1.92673 A7 1.92152 0.00021 0.00000 0.00194 0.00193 1.92345 A8 1.96018 -0.00075 0.00000 -0.00549 -0.00549 1.95468 A9 1.94514 0.00038 0.00000 0.00159 0.00158 1.94672 A10 1.91100 0.00016 0.00000 -0.00037 -0.00037 1.91063 A11 1.88150 0.00005 0.00000 0.00424 0.00423 1.88573 A12 1.84140 -0.00003 0.00000 -0.00169 -0.00169 1.83970 A13 1.91555 0.00045 0.00000 -0.00037 -0.00039 1.91516 A14 1.85506 0.00074 0.00000 0.00426 0.00426 1.85933 A15 2.00510 -0.00203 0.00000 -0.01067 -0.01068 1.99442 A16 1.87783 -0.00011 0.00000 0.00513 0.00512 1.88295 A17 1.92354 0.00067 0.00000 0.00138 0.00135 1.92489 A18 1.88116 0.00037 0.00000 0.00141 0.00142 1.88259 A19 1.92723 0.00019 0.00000 -0.00155 -0.00156 1.92567 A20 2.02126 -0.00104 0.00000 -0.00749 -0.00750 2.01376 A21 1.90118 -0.00001 0.00000 -0.00025 -0.00025 1.90093 A22 1.94772 0.00024 0.00000 0.00001 -0.00002 1.94770 A23 1.83045 0.00017 0.00000 0.00786 0.00786 1.83831 A24 1.82257 0.00058 0.00000 0.00333 0.00332 1.82589 A25 1.91170 -0.00063 0.00000 -0.00422 -0.00423 1.90747 A26 1.92942 -0.00074 0.00000 -0.00461 -0.00462 1.92480 A27 1.93484 -0.00034 0.00000 -0.00161 -0.00161 1.93323 A28 1.88873 0.00057 0.00000 0.00255 0.00253 1.89126 A29 1.90380 0.00054 0.00000 0.00354 0.00353 1.90733 A30 1.89455 0.00065 0.00000 0.00464 0.00463 1.89918 A31 1.87807 -0.00198 0.00000 -0.00780 -0.00780 1.87026 A32 1.74571 -0.00063 0.00000 -0.00385 -0.00385 1.74186 A33 1.96026 -0.00385 0.00000 -0.01519 -0.01519 1.94507 D1 -1.02244 0.00011 0.00000 -0.00092 -0.00091 -1.02335 D2 1.11189 -0.00006 0.00000 -0.00380 -0.00380 1.10809 D3 -3.10935 -0.00034 0.00000 -0.00853 -0.00852 -3.11787 D4 -3.11953 0.00026 0.00000 0.00165 0.00165 -3.11788 D5 -0.98520 0.00010 0.00000 -0.00123 -0.00124 -0.98644 D6 1.07675 -0.00018 0.00000 -0.00596 -0.00597 1.07078 D7 1.06554 0.00016 0.00000 0.00002 0.00002 1.06556 D8 -3.08332 0.00000 0.00000 -0.00286 -0.00286 -3.08618 D9 -1.02137 -0.00028 0.00000 -0.00759 -0.00759 -1.02896 D10 1.02716 0.00032 0.00000 0.00714 0.00714 1.03430 D11 -0.99865 -0.00018 0.00000 -0.00102 -0.00102 -0.99967 D12 -3.07725 0.00005 0.00000 0.00058 0.00059 -3.07666 D13 -3.11574 0.00019 0.00000 0.00561 0.00560 -3.11013 D14 1.14164 -0.00031 0.00000 -0.00255 -0.00255 1.13908 D15 -0.93697 -0.00008 0.00000 -0.00096 -0.00095 -0.93792 D16 -1.09517 0.00031 0.00000 0.00947 0.00946 -1.08571 D17 -3.12098 -0.00019 0.00000 0.00131 0.00130 -3.11968 D18 1.08360 0.00004 0.00000 0.00290 0.00291 1.08651 D19 1.11689 0.00061 0.00000 0.01720 0.01720 1.13410 D20 -0.99358 0.00009 0.00000 0.01108 0.01107 -0.98251 D21 -3.03425 -0.00011 0.00000 0.01034 0.01034 -3.02391 D22 0.65544 -0.00006 0.00000 0.00449 0.00449 0.65993 D23 -1.57945 0.00032 0.00000 0.01225 0.01224 -1.56721 D24 2.65673 0.00024 0.00000 0.01293 0.01292 2.66966 D25 2.83001 -0.00046 0.00000 -0.00307 -0.00306 2.82696 D26 0.59512 -0.00008 0.00000 0.00469 0.00469 0.59981 D27 -1.45188 -0.00016 0.00000 0.00537 0.00537 -1.44651 D28 -1.40855 -0.00001 0.00000 0.00466 0.00467 -1.40388 D29 2.63975 0.00037 0.00000 0.01242 0.01242 2.65217 D30 0.59275 0.00030 0.00000 0.01310 0.01310 0.60585 D31 1.05859 -0.00014 0.00000 -0.00326 -0.00325 1.05533 D32 -1.02109 0.00001 0.00000 -0.00092 -0.00091 -1.02200 D33 -3.12287 -0.00009 0.00000 -0.00263 -0.00262 -3.12549 D34 -1.16614 0.00028 0.00000 0.00542 0.00542 -1.16072 D35 3.03737 0.00043 0.00000 0.00777 0.00776 3.04513 D36 0.93558 0.00032 0.00000 0.00606 0.00606 0.94164 D37 -3.13426 -0.00034 0.00000 -0.00553 -0.00553 -3.13978 D38 1.06925 -0.00019 0.00000 -0.00318 -0.00319 1.06607 D39 -1.03253 -0.00030 0.00000 -0.00489 -0.00489 -1.03742 D40 -1.19185 -0.00025 0.00000 0.01305 0.01304 -1.17880 D41 0.87140 0.00005 0.00000 0.01530 0.01530 0.88670 D42 2.92195 0.00065 0.00000 0.02013 0.02014 2.94210 D43 2.09019 -0.00079 0.00000 -0.09058 -0.09058 1.99961 Item Value Threshold Converged? Maximum Force 0.021146 0.000450 NO RMS Force 0.003900 0.000300 NO Maximum Displacement 0.164834 0.001800 NO RMS Displacement 0.034119 0.001200 NO Predicted change in Energy=-1.851488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.598325 -2.621953 0.238142 2 6 0 2.008518 -1.637064 0.461778 3 1 0 2.073740 -1.521428 1.543856 4 1 0 3.009786 -1.576753 0.042028 5 6 0 1.121898 -0.560992 -0.130907 6 1 0 1.038773 -0.693892 -1.214448 7 6 0 -0.266821 -0.562697 0.487901 8 1 0 -0.190768 -0.398365 1.564777 9 1 0 -0.675750 -1.560800 0.329584 10 6 0 -1.228397 0.439001 -0.131668 11 1 0 -1.073013 0.496656 -1.209588 12 6 0 -1.233586 1.808252 0.502765 13 1 0 -0.242312 2.247229 0.417963 14 1 0 -1.486788 1.733716 1.560404 15 1 0 -1.957443 2.457696 0.013351 16 8 0 1.645734 0.744894 0.115829 17 8 0 2.890849 0.841679 -0.589841 18 1 0 2.662268 1.519903 -1.233152 19 8 0 -2.602547 -0.052910 0.036865 20 8 0 -2.814728 -1.125653 -0.671556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090082 0.000000 3 H 1.772587 1.090192 0.000000 4 H 1.767237 1.087366 1.770518 0.000000 5 C 2.147263 1.515026 2.152504 2.150767 0.000000 6 H 2.478011 2.154000 3.060101 2.498613 1.094821 7 C 2.789568 2.516370 2.740882 3.458796 1.520351 8 H 3.147246 2.754603 2.527786 3.735091 2.150554 9 H 2.511141 2.688603 3.005945 3.696772 2.107891 10 C 4.182888 3.890995 4.189841 4.696342 2.554187 11 H 4.354043 4.103908 4.642863 4.747085 2.664546 12 C 5.264643 4.731080 4.807187 5.447636 3.400465 13 H 5.208571 4.489531 4.564484 5.033916 3.169926 14 H 5.498922 4.978584 4.824271 5.786523 3.864124 15 H 6.204583 5.718128 5.867394 6.399294 4.314583 16 O 3.369401 2.434136 2.712686 2.693720 1.428503 17 O 3.788525 2.833475 3.287037 2.502442 2.303757 18 H 4.522350 3.642337 4.160269 3.366917 2.813860 19 O 4.928268 4.894080 5.127888 5.815532 3.762684 20 O 4.747790 4.980933 5.381618 5.885377 4.013498 6 7 8 9 10 6 H 0.000000 7 C 2.149368 0.000000 8 H 3.053392 1.091994 0.000000 9 H 2.464783 1.090182 1.764133 0.000000 10 C 2.756069 1.520490 2.157726 2.125411 0.000000 11 H 2.424266 2.157230 3.045738 2.599998 1.090586 12 C 3.791195 2.560518 2.661672 3.419310 1.509100 13 H 3.599463 2.810903 2.883922 3.833635 2.131700 14 H 4.468952 2.812844 2.495087 3.609228 2.146197 15 H 4.518551 3.493733 3.699344 4.229781 2.151202 16 O 2.051376 2.346507 2.603695 3.278902 2.900940 17 O 2.485619 3.620039 3.959350 4.397486 4.164164 18 H 2.745354 3.984822 4.432603 4.803669 4.185557 19 O 3.903313 2.432886 2.875854 2.464135 1.469242 20 O 3.915434 2.855362 3.523536 2.401429 2.292611 11 12 13 14 15 11 H 0.000000 12 C 2.162920 0.000000 13 H 2.530513 1.087435 0.000000 14 H 3.061761 1.090076 1.765669 0.000000 15 H 2.474565 1.088702 1.774734 1.771732 0.000000 16 O 3.034788 3.093692 2.431668 3.588489 3.990874 17 O 4.026827 4.374816 3.578818 4.958123 5.145997 18 H 3.872972 4.274837 3.419323 5.006429 4.875957 19 O 2.048205 2.356914 3.317618 2.599639 2.592268 20 O 2.440273 3.533672 4.379578 3.862778 3.747589 16 17 18 19 20 16 O 0.000000 17 O 1.434452 0.000000 18 H 1.858421 0.962333 0.000000 19 O 4.323265 5.600934 5.639589 0.000000 20 O 4.900473 6.035784 6.108342 1.302942 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 1.592122 -2.628873 0.227699 2 6 0 2.005049 -1.644877 0.450234 3 1 0 2.074106 -1.529673 1.532120 4 1 0 3.005034 -1.586475 0.027169 5 6 0 1.118640 -0.566850 -0.139206 6 1 0 1.031640 -0.699282 -1.222500 7 6 0 -0.268013 -0.565917 0.484221 8 1 0 -0.188042 -0.402038 1.560883 9 1 0 -0.679485 -1.563148 0.326998 10 6 0 -1.229616 0.437894 -0.131873 11 1 0 -1.077706 0.495532 -1.210288 12 6 0 -1.229923 1.806978 0.502944 13 1 0 -0.238051 2.243972 0.414960 14 1 0 -1.479753 1.732661 1.561399 15 1 0 -1.954090 2.458019 0.016117 16 8 0 1.645935 0.737905 0.106137 17 8 0 2.888888 0.832367 -0.603649 18 1 0 2.659539 1.511229 -1.246012 19 8 0 -2.604191 -0.051284 0.041102 20 8 0 -2.820899 -1.123399 -0.666898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7065289 0.8722091 0.7237964 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 493.1191161251 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 = 493.1075450891 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001098 -0.000602 0.000078 Ang= -0.14 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) = -497.864796629 A.U. after 16 cycles NFock= 16 Conv=0.83D-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 0.000127418 -0.000025201 0.000107488 2 6 0.000563285 -0.000525531 -0.000446104 3 1 -0.000009119 -0.000014125 0.000000857 4 1 0.000116892 -0.000328078 0.000169610 5 6 -0.001288752 0.002330312 0.002686491 6 1 -0.000006214 -0.000141883 -0.000385454 7 6 0.000038651 -0.001111808 -0.000669317 8 1 -0.000001557 -0.000045443 0.000082364 9 1 -0.000015486 0.000146841 0.000233571 10 6 -0.003582688 -0.000054960 0.002142388 11 1 0.000055055 0.000033455 -0.000261114 12 6 0.000831664 0.001186897 -0.000246443 13 1 -0.000465367 0.000245585 0.000241036 14 1 0.000018576 0.000063295 0.000016491 15 1 -0.000035172 0.000201766 0.000147091 16 8 0.005707224 -0.003669557 -0.003042884 17 8 -0.005180688 0.003231142 0.001880084 18 1 0.002161713 -0.000469173 -0.000695050 19 8 0.002295646 -0.003902810 -0.004402835 20 8 -0.001331082 0.002849276 0.002441729 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707224 RMS 0.001800516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005365311 RMS 0.001098192 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= -1.83D-03 DEPred=-1.85D-03 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2678D-01 Trust test= 9.90D-01 RLast= 1.42D-01 DXMaxT set to 4.27D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00324 0.00418 0.00496 0.00511 Eigenvalues --- 0.00581 0.01155 0.03375 0.03754 0.04262 Eigenvalues --- 0.04847 0.04915 0.04992 0.05669 0.05691 Eigenvalues --- 0.05724 0.05850 0.07426 0.07973 0.08526 Eigenvalues --- 0.12366 0.15678 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.16427 0.16941 Eigenvalues --- 0.19160 0.19533 0.22098 0.23929 0.25057 Eigenvalues --- 0.29082 0.29472 0.30058 0.31140 0.33656 Eigenvalues --- 0.33963 0.34066 0.34101 0.34127 0.34152 Eigenvalues --- 0.34166 0.34227 0.34399 0.34437 0.35435 Eigenvalues --- 0.37182 0.40268 0.52546 0.58868 RFO step: Lambda=-5.44625059D-04 EMin= 3.16799759D-03 Quartic linear search produced a step of -0.00846. Iteration 1 RMS(Cart)= 0.02310494 RMS(Int)= 0.00024132 Iteration 2 RMS(Cart)= 0.00029653 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05996 -0.00005 0.00010 -0.00201 -0.00191 2.05805 R2 2.06016 0.00000 0.00009 -0.00177 -0.00167 2.05849 R3 2.05482 0.00002 0.00009 -0.00170 -0.00160 2.05322 R4 2.86298 0.00104 0.00018 0.00007 0.00025 2.86324 R5 2.06891 0.00040 0.00008 -0.00038 -0.00030 2.06861 R6 2.87305 0.00189 0.00022 0.00237 0.00258 2.87563 R7 2.69948 -0.00017 0.00019 -0.00401 -0.00382 2.69566 R8 2.06357 0.00007 0.00009 -0.00141 -0.00132 2.06225 R9 2.06015 -0.00016 0.00009 -0.00213 -0.00204 2.05810 R10 2.87331 0.00178 0.00021 0.00216 0.00236 2.87568 R11 2.06091 0.00027 0.00008 -0.00068 -0.00060 2.06031 R12 2.85179 0.00161 0.00018 0.00187 0.00205 2.85383 R13 2.77646 -0.00078 0.00024 -0.00671 -0.00647 2.76999 R14 2.05495 -0.00034 0.00009 -0.00268 -0.00259 2.05236 R15 2.05994 0.00001 0.00009 -0.00173 -0.00164 2.05831 R16 2.05735 0.00008 0.00010 -0.00166 -0.00156 2.05579 R17 2.71072 -0.00302 0.00040 -0.01551 -0.01512 2.69561 R18 1.81855 -0.00038 0.00019 -0.00428 -0.00409 1.81446 R19 2.46220 -0.00346 0.00029 -0.01094 -0.01065 2.45156 A1 1.89861 -0.00009 -0.00002 -0.00093 -0.00095 1.89766 A2 1.89380 -0.00029 -0.00003 -0.00085 -0.00088 1.89292 A3 1.91905 0.00013 0.00003 0.00006 0.00009 1.91913 A4 1.89883 -0.00018 -0.00003 -0.00022 -0.00026 1.89857 A5 1.92620 -0.00013 0.00004 -0.00175 -0.00171 1.92449 A6 1.92673 0.00055 0.00001 0.00365 0.00365 1.93039 A7 1.92345 0.00013 -0.00002 -0.00520 -0.00523 1.91821 A8 1.95468 -0.00041 0.00005 -0.00068 -0.00067 1.95402 A9 1.94672 -0.00058 -0.00001 0.00021 0.00017 1.94688 A10 1.91063 -0.00032 0.00000 -0.00470 -0.00471 1.90593 A11 1.88573 -0.00029 -0.00004 -0.00237 -0.00240 1.88334 A12 1.83970 0.00150 0.00001 0.01327 0.01328 1.85298 A13 1.91516 -0.00048 0.00000 -0.00015 -0.00016 1.91500 A14 1.85933 -0.00050 -0.00004 -0.00219 -0.00222 1.85711 A15 1.99442 0.00173 0.00009 0.00721 0.00730 2.00172 A16 1.88295 0.00018 -0.00004 -0.00217 -0.00222 1.88074 A17 1.92489 -0.00048 -0.00001 -0.00015 -0.00018 1.92472 A18 1.88259 -0.00052 -0.00001 -0.00319 -0.00320 1.87939 A19 1.92567 -0.00013 0.00001 -0.00352 -0.00351 1.92216 A20 2.01376 0.00005 0.00006 0.00094 0.00098 2.01474 A21 1.90093 0.00035 0.00000 0.00512 0.00511 1.90604 A22 1.94770 -0.00009 0.00000 -0.00325 -0.00325 1.94445 A23 1.83831 -0.00028 -0.00007 -0.00329 -0.00334 1.83497 A24 1.82589 0.00011 -0.00003 0.00437 0.00433 1.83022 A25 1.90747 0.00063 0.00004 0.00365 0.00369 1.91116 A26 1.92480 -0.00008 0.00004 -0.00163 -0.00159 1.92321 A27 1.93323 0.00022 0.00001 0.00107 0.00108 1.93431 A28 1.89126 -0.00027 -0.00002 -0.00126 -0.00128 1.88998 A29 1.90733 -0.00035 -0.00003 -0.00088 -0.00092 1.90642 A30 1.89918 -0.00016 -0.00004 -0.00103 -0.00107 1.89811 A31 1.87026 0.00537 0.00007 0.01999 0.02005 1.89032 A32 1.74186 0.00416 0.00003 0.02504 0.02508 1.76694 A33 1.94507 0.00485 0.00013 0.01680 0.01693 1.96199 D1 -1.02335 -0.00009 0.00001 -0.00294 -0.00294 -1.02629 D2 1.10809 -0.00068 0.00003 -0.01310 -0.01306 1.09503 D3 -3.11787 0.00056 0.00007 0.00337 0.00344 -3.11443 D4 -3.11788 0.00002 -0.00001 -0.00072 -0.00073 -3.11862 D5 -0.98644 -0.00058 0.00001 -0.01088 -0.01086 -0.99730 D6 1.07078 0.00067 0.00005 0.00560 0.00564 1.07642 D7 1.06556 -0.00002 0.00000 -0.00167 -0.00167 1.06389 D8 -3.08618 -0.00062 0.00002 -0.01183 -0.01180 -3.09798 D9 -1.02896 0.00063 0.00006 0.00465 0.00471 -1.02425 D10 1.03430 -0.00002 -0.00006 0.01716 0.01710 1.05141 D11 -0.99967 0.00028 0.00001 0.02100 0.02101 -0.97866 D12 -3.07666 0.00025 0.00000 0.02221 0.02221 -3.05445 D13 -3.11013 -0.00035 -0.00005 0.00677 0.00673 -3.10341 D14 1.13908 -0.00005 0.00002 0.01060 0.01063 1.14972 D15 -0.93792 -0.00008 0.00001 0.01182 0.01183 -0.92608 D16 -1.08571 -0.00005 -0.00008 0.00876 0.00867 -1.07705 D17 -3.11968 0.00025 -0.00001 0.01260 0.01257 -3.10711 D18 1.08651 0.00022 -0.00002 0.01381 0.01377 1.10028 D19 1.13410 -0.00013 -0.00015 0.00003 -0.00013 1.13396 D20 -0.98251 0.00025 -0.00009 0.00791 0.00782 -0.97468 D21 -3.02391 0.00000 -0.00009 0.00775 0.00768 -3.01623 D22 0.65993 -0.00016 -0.00004 -0.02723 -0.02727 0.63267 D23 -1.56721 0.00004 -0.00010 -0.02040 -0.02050 -1.58771 D24 2.66966 -0.00038 -0.00011 -0.03020 -0.03032 2.63934 D25 2.82696 0.00012 0.00003 -0.02212 -0.02209 2.80486 D26 0.59981 0.00032 -0.00004 -0.01529 -0.01533 0.58449 D27 -1.44651 -0.00010 -0.00005 -0.02509 -0.02514 -1.47165 D28 -1.40388 -0.00024 -0.00004 -0.02668 -0.02671 -1.43059 D29 2.65217 -0.00003 -0.00011 -0.01985 -0.01995 2.63222 D30 0.60585 -0.00045 -0.00011 -0.02965 -0.02976 0.57608 D31 1.05533 -0.00027 0.00003 -0.00334 -0.00332 1.05201 D32 -1.02200 -0.00028 0.00001 -0.00307 -0.00306 -1.02506 D33 -3.12549 -0.00017 0.00002 -0.00141 -0.00138 -3.12688 D34 -1.16072 -0.00004 -0.00005 0.00367 0.00362 -1.15710 D35 3.04513 -0.00005 -0.00007 0.00395 0.00388 3.04901 D36 0.94164 0.00006 -0.00005 0.00561 0.00556 0.94720 D37 -3.13978 0.00027 0.00005 0.00661 0.00666 -3.13312 D38 1.06607 0.00026 0.00003 0.00689 0.00692 1.07298 D39 -1.03742 0.00037 0.00004 0.00855 0.00859 -1.02883 D40 -1.17880 0.00005 -0.00011 -0.01011 -0.01021 -1.18902 D41 0.88670 -0.00009 -0.00013 -0.01345 -0.01358 0.87312 D42 2.94210 -0.00027 -0.00017 -0.01660 -0.01678 2.92532 D43 1.99961 -0.00020 0.00077 -0.05044 -0.04967 1.94994 Item Value Threshold Converged? Maximum Force 0.005365 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.070731 0.001800 NO RMS Displacement 0.023087 0.001200 NO Predicted change in Energy=-2.759014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.580943 -2.621912 0.239786 2 6 0 2.007458 -1.644000 0.458527 3 1 0 2.083476 -1.529359 1.539113 4 1 0 3.005428 -1.600584 0.031103 5 6 0 1.129974 -0.554951 -0.124315 6 1 0 1.038616 -0.689385 -1.206842 7 6 0 -0.258567 -0.548967 0.498217 8 1 0 -0.179572 -0.376541 1.572904 9 1 0 -0.665876 -1.548276 0.351178 10 6 0 -1.230311 0.442512 -0.124983 11 1 0 -1.061856 0.507727 -1.200183 12 6 0 -1.258454 1.811215 0.512602 13 1 0 -0.274559 2.265317 0.439971 14 1 0 -1.520249 1.729601 1.566728 15 1 0 -1.986272 2.452462 0.020096 16 8 0 1.676867 0.741145 0.112103 17 8 0 2.910407 0.843124 -0.596944 18 1 0 2.686148 1.489534 -1.270581 19 8 0 -2.597221 -0.067111 0.018048 20 8 0 -2.808641 -1.125031 -0.702447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089071 0.000000 3 H 1.770442 1.089306 0.000000 4 H 1.765168 1.086518 1.768944 0.000000 5 C 2.146688 1.515160 2.150727 2.152866 0.000000 6 H 2.474169 2.150209 3.055742 2.496225 1.094662 7 C 2.783466 2.517049 2.744047 3.460889 1.521718 8 H 3.149334 2.762496 2.539983 3.744283 2.151114 9 H 2.492649 2.677200 2.995077 3.685602 2.106624 10 C 4.174554 3.895788 4.199842 4.705326 2.562397 11 H 4.341951 4.099016 4.641829 4.743822 2.662874 12 C 5.271548 4.754746 4.835458 5.482053 3.421840 13 H 5.231441 4.526666 4.600871 5.086323 3.200788 14 H 5.505800 5.005397 4.858849 5.824949 3.886191 15 H 6.206655 5.737866 5.892806 6.429960 4.333172 16 O 3.366847 2.432738 2.712356 2.693572 1.426482 17 O 3.804480 2.848705 3.297762 2.524913 2.312561 18 H 4.517375 3.642729 4.167891 3.368257 2.813454 19 O 4.902370 4.887092 5.134270 5.808734 3.761680 20 O 4.732536 4.981164 5.396376 5.879425 4.021431 6 7 8 9 10 6 H 0.000000 7 C 2.147004 0.000000 8 H 3.051039 1.091294 0.000000 9 H 2.463821 1.089100 1.761269 0.000000 10 C 2.756745 1.521742 2.158176 2.123335 0.000000 11 H 2.417666 2.155560 3.041442 2.605891 1.090268 12 C 3.806050 2.563287 2.659794 3.415170 1.510183 13 H 3.628593 2.814933 2.876105 3.834646 2.134304 14 H 4.482407 2.815214 2.496655 3.598887 2.145355 15 H 4.530622 3.496019 3.698465 4.225987 2.152307 16 O 2.047778 2.357833 2.613336 3.284364 2.932077 17 O 2.494827 3.630384 3.967845 4.405398 4.186739 18 H 2.732419 3.994431 4.447470 4.805669 4.212754 19 O 3.886759 2.435581 2.891082 2.456608 1.465816 20 O 3.904560 2.876860 3.556608 2.425016 2.298213 11 12 13 14 15 11 H 0.000000 12 C 2.161334 0.000000 13 H 2.529638 1.086063 0.000000 14 H 3.059231 1.089210 1.763042 0.000000 15 H 2.474999 1.087879 1.772366 1.769683 0.000000 16 O 3.045847 3.149850 2.497731 3.648907 4.044213 17 O 4.031782 4.421277 3.638933 5.009793 5.191163 18 H 3.875105 4.340864 3.506225 5.079540 4.942123 19 O 2.042516 2.359023 3.318584 2.605082 2.592588 20 O 2.442313 3.535670 4.384193 3.867561 3.741232 16 17 18 19 20 16 O 0.000000 17 O 1.426453 0.000000 18 H 1.868301 0.960170 0.000000 19 O 4.350857 5.616112 5.656651 0.000000 20 O 4.926041 6.049154 6.111581 1.297308 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 1.572912 -2.625466 0.245609 2 6 0 2.001252 -1.646814 0.457364 3 1 0 2.082235 -1.526652 1.536989 4 1 0 2.997325 -1.606496 0.025234 5 6 0 1.122093 -0.560017 -0.127154 6 1 0 1.025745 -0.699968 -1.208549 7 6 0 -0.263624 -0.549581 0.501579 8 1 0 -0.179640 -0.371668 1.574993 9 1 0 -0.672454 -1.549276 0.361549 10 6 0 -1.237308 0.439523 -0.122367 11 1 0 -1.073642 0.499025 -1.198637 12 6 0 -1.261397 1.811530 0.508244 13 1 0 -0.277447 2.264377 0.428836 14 1 0 -1.518512 1.735602 1.563945 15 1 0 -1.990872 2.450866 0.015704 16 8 0 1.671165 0.736799 0.100087 17 8 0 2.901586 0.834015 -0.615021 18 1 0 2.674854 1.477130 -1.290980 19 8 0 -2.604000 -0.068141 0.029450 20 8 0 -2.819576 -1.129586 -0.684601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6894925 0.8651470 0.7197846 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 492.3604710711 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 = 492.3489135957 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.42D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001558 0.000670 -0.000814 Ang= 0.22 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) = -497.865014145 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 -0.000119610 -0.000628591 -0.000054874 2 6 0.000006005 -0.000292634 0.000108768 3 1 0.000164189 -0.000028970 0.000687304 4 1 0.000561098 0.000083217 -0.000193894 5 6 0.000203535 0.000281477 -0.000580655 6 1 -0.000220750 -0.000273590 -0.000834036 7 6 0.000470841 0.000264467 -0.000134007 8 1 0.000068798 0.000044475 0.000611619 9 1 -0.000025117 -0.000670795 0.000002987 10 6 -0.000889577 -0.000038699 -0.000380348 11 1 0.000348368 0.000124871 -0.000673009 12 6 -0.000076448 -0.000339656 0.000044569 13 1 0.000839452 0.000207779 -0.000107620 14 1 -0.000159638 0.000095086 0.000653723 15 1 -0.000353043 0.000418283 -0.000227802 16 8 0.000363622 0.000983736 0.000034302 17 8 -0.000530794 -0.001642167 0.002161554 18 1 -0.000742840 0.001173872 -0.001438573 19 8 -0.000089008 0.001051244 0.000798763 20 8 0.000180917 -0.000813404 -0.000478772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161554 RMS 0.000611511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972235 RMS 0.000469688 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= -2.18D-04 DEPred=-2.76D-04 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 7.1775D-01 3.4851D-01 Trust test= 7.88D-01 RLast= 1.16D-01 DXMaxT set to 4.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00347 0.00418 0.00470 0.00497 Eigenvalues --- 0.00589 0.01156 0.03347 0.03685 0.04350 Eigenvalues --- 0.04835 0.04873 0.05070 0.05659 0.05693 Eigenvalues --- 0.05727 0.05833 0.07432 0.07965 0.08602 Eigenvalues --- 0.12424 0.15297 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16055 0.16996 0.17154 Eigenvalues --- 0.19120 0.19955 0.22167 0.24622 0.25210 Eigenvalues --- 0.29165 0.29572 0.30110 0.30350 0.33722 Eigenvalues --- 0.33984 0.34096 0.34125 0.34144 0.34165 Eigenvalues --- 0.34227 0.34320 0.34421 0.34566 0.36193 Eigenvalues --- 0.37341 0.40192 0.54195 0.59898 RFO step: Lambda=-9.77245726D-05 EMin= 3.18608275D-03 Quartic linear search produced a step of -0.16109. Iteration 1 RMS(Cart)= 0.02041593 RMS(Int)= 0.00052760 Iteration 2 RMS(Cart)= 0.00055776 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00062 0.00031 0.00092 0.00123 2.05927 R2 2.05849 0.00069 0.00027 0.00116 0.00143 2.05992 R3 2.05322 0.00059 0.00026 0.00094 0.00119 2.05442 R4 2.86324 0.00119 -0.00004 0.00348 0.00344 2.86668 R5 2.06861 0.00088 0.00005 0.00210 0.00215 2.07076 R6 2.87563 -0.00024 -0.00042 0.00027 -0.00015 2.87548 R7 2.69566 0.00024 0.00062 -0.00069 -0.00007 2.69559 R8 2.06225 0.00061 0.00021 0.00110 0.00131 2.06355 R9 2.05810 0.00062 0.00033 0.00087 0.00120 2.05930 R10 2.87568 0.00074 -0.00038 0.00300 0.00262 2.87829 R11 2.06031 0.00073 0.00010 0.00159 0.00169 2.06200 R12 2.85383 0.00050 -0.00033 0.00212 0.00179 2.85563 R13 2.76999 -0.00014 0.00104 -0.00241 -0.00136 2.76863 R14 2.05236 0.00086 0.00042 0.00123 0.00165 2.05401 R15 2.05831 0.00066 0.00026 0.00111 0.00137 2.05968 R16 2.05579 0.00059 0.00025 0.00094 0.00119 2.05699 R17 2.69561 -0.00149 0.00243 -0.00826 -0.00582 2.68978 R18 1.81446 0.00197 0.00066 0.00183 0.00249 1.81694 R19 2.45156 0.00090 0.00172 -0.00224 -0.00053 2.45103 A1 1.89766 -0.00015 0.00015 -0.00070 -0.00055 1.89711 A2 1.89292 -0.00005 0.00014 -0.00056 -0.00042 1.89250 A3 1.91913 0.00022 -0.00001 0.00141 0.00139 1.92053 A4 1.89857 -0.00009 0.00004 -0.00101 -0.00097 1.89760 A5 1.92449 0.00018 0.00028 0.00039 0.00066 1.92515 A6 1.93039 -0.00012 -0.00059 0.00042 -0.00017 1.93022 A7 1.91821 -0.00024 0.00084 -0.00022 0.00063 1.91884 A8 1.95402 0.00057 0.00011 0.00122 0.00133 1.95535 A9 1.94688 0.00044 -0.00003 0.00137 0.00134 1.94823 A10 1.90593 0.00005 0.00076 -0.00109 -0.00033 1.90560 A11 1.88334 0.00028 0.00039 0.00137 0.00175 1.88509 A12 1.85298 -0.00113 -0.00214 -0.00274 -0.00488 1.84811 A13 1.91500 0.00018 0.00003 -0.00180 -0.00177 1.91322 A14 1.85711 0.00020 0.00036 0.00127 0.00162 1.85873 A15 2.00172 -0.00086 -0.00118 -0.00107 -0.00225 1.99947 A16 1.88074 -0.00016 0.00036 -0.00053 -0.00017 1.88057 A17 1.92472 0.00019 0.00003 -0.00118 -0.00116 1.92356 A18 1.87939 0.00049 0.00052 0.00355 0.00407 1.88346 A19 1.92216 0.00007 0.00057 -0.00213 -0.00157 1.92059 A20 2.01474 -0.00045 -0.00016 -0.00233 -0.00248 2.01225 A21 1.90604 0.00007 -0.00082 0.00239 0.00157 1.90761 A22 1.94445 0.00007 0.00052 -0.00186 -0.00135 1.94311 A23 1.83497 0.00006 0.00054 0.00184 0.00238 1.83735 A24 1.83022 0.00024 -0.00070 0.00291 0.00222 1.83244 A25 1.91116 -0.00031 -0.00059 -0.00066 -0.00126 1.90990 A26 1.92321 0.00024 0.00026 0.00089 0.00114 1.92435 A27 1.93431 0.00014 -0.00017 0.00122 0.00104 1.93535 A28 1.88998 0.00001 0.00021 -0.00063 -0.00042 1.88956 A29 1.90642 0.00005 0.00015 -0.00039 -0.00024 1.90618 A30 1.89811 -0.00012 0.00017 -0.00047 -0.00030 1.89781 A31 1.89032 -0.00084 -0.00323 0.00396 0.00073 1.89105 A32 1.76694 -0.00042 -0.00404 0.00624 0.00220 1.76914 A33 1.96199 -0.00073 -0.00273 0.00331 0.00058 1.96258 D1 -1.02629 0.00010 0.00047 0.00197 0.00245 -1.02384 D2 1.09503 0.00037 0.00210 0.00126 0.00336 1.09839 D3 -3.11443 -0.00038 -0.00055 -0.00048 -0.00103 -3.11546 D4 -3.11862 0.00003 0.00012 0.00170 0.00182 -3.11679 D5 -0.99730 0.00030 0.00175 0.00099 0.00273 -0.99457 D6 1.07642 -0.00044 -0.00091 -0.00075 -0.00166 1.07477 D7 1.06389 0.00010 0.00027 0.00244 0.00271 1.06660 D8 -3.09798 0.00038 0.00190 0.00172 0.00362 -3.09436 D9 -1.02425 -0.00037 -0.00076 -0.00001 -0.00077 -1.02502 D10 1.05141 0.00003 -0.00276 -0.01171 -0.01447 1.03693 D11 -0.97866 0.00003 -0.00338 -0.01087 -0.01426 -0.99291 D12 -3.05445 -0.00022 -0.00358 -0.01555 -0.01913 -3.07358 D13 -3.10341 0.00014 -0.00108 -0.01194 -0.01303 -3.11643 D14 1.14972 0.00013 -0.00171 -0.01110 -0.01281 1.13690 D15 -0.92608 -0.00011 -0.00191 -0.01578 -0.01768 -0.94377 D16 -1.07705 -0.00011 -0.00140 -0.01232 -0.01372 -1.09076 D17 -3.10711 -0.00012 -0.00203 -0.01148 -0.01350 -3.12061 D18 1.10028 -0.00036 -0.00222 -0.01616 -0.01837 1.08190 D19 1.13396 -0.00004 0.00002 0.00095 0.00097 1.13493 D20 -0.97468 -0.00019 -0.00126 -0.00052 -0.00178 -0.97646 D21 -3.01623 0.00019 -0.00124 0.00147 0.00023 -3.01600 D22 0.63267 0.00007 0.00439 0.01368 0.01807 0.65073 D23 -1.58771 0.00028 0.00330 0.02001 0.02331 -1.56440 D24 2.63934 0.00022 0.00488 0.01606 0.02094 2.66028 D25 2.80486 -0.00019 0.00356 0.00949 0.01305 2.81792 D26 0.58449 0.00003 0.00247 0.01583 0.01830 0.60279 D27 -1.47165 -0.00004 0.00405 0.01188 0.01593 -1.45572 D28 -1.43059 0.00000 0.00430 0.01027 0.01458 -1.41602 D29 2.63222 0.00022 0.00321 0.01661 0.01982 2.65204 D30 0.57608 0.00015 0.00479 0.01266 0.01745 0.59353 D31 1.05201 -0.00008 0.00053 -0.00515 -0.00462 1.04740 D32 -1.02506 -0.00004 0.00049 -0.00451 -0.00402 -1.02908 D33 -3.12688 -0.00014 0.00022 -0.00529 -0.00507 -3.13194 D34 -1.15710 0.00014 -0.00058 0.00140 0.00082 -1.15628 D35 3.04901 0.00018 -0.00063 0.00204 0.00142 3.05043 D36 0.94720 0.00009 -0.00090 0.00126 0.00037 0.94756 D37 -3.13312 -0.00009 -0.00107 -0.00147 -0.00254 -3.13567 D38 1.07298 -0.00005 -0.00111 -0.00083 -0.00194 1.07104 D39 -1.02883 -0.00014 -0.00138 -0.00161 -0.00299 -1.03182 D40 -1.18902 -0.00005 0.00164 0.01299 0.01463 -1.17438 D41 0.87312 0.00010 0.00219 0.01268 0.01487 0.88798 D42 2.92532 0.00031 0.00270 0.01269 0.01539 2.94071 D43 1.94994 -0.00041 0.00800 -0.07963 -0.07162 1.87831 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.070288 0.001800 NO RMS Displacement 0.020362 0.001200 NO Predicted change in Energy=-5.687307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.600988 -2.619905 0.242261 2 6 0 2.013431 -1.636323 0.465752 3 1 0 2.079151 -1.522632 1.547875 4 1 0 3.015352 -1.580586 0.047490 5 6 0 1.127998 -0.555088 -0.124308 6 1 0 1.045662 -0.689921 -1.208657 7 6 0 -0.265212 -0.561235 0.487504 8 1 0 -0.193047 -0.401661 1.565355 9 1 0 -0.669746 -1.560118 0.325920 10 6 0 -1.231969 0.441181 -0.129305 11 1 0 -1.064405 0.508834 -1.205401 12 6 0 -1.240468 1.809095 0.512771 13 1 0 -0.249633 2.249676 0.438192 14 1 0 -1.500076 1.728919 1.568297 15 1 0 -1.960868 2.462674 0.024188 16 8 0 1.655736 0.747564 0.119279 17 8 0 2.891612 0.867663 -0.576549 18 1 0 2.648953 1.461725 -1.292553 19 8 0 -2.602717 -0.054841 0.017380 20 8 0 -2.823005 -1.118502 -0.691408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089721 0.000000 3 H 1.771236 1.090062 0.000000 4 H 1.765941 1.087150 1.769459 0.000000 5 C 2.149781 1.516980 2.153375 2.154823 0.000000 6 H 2.477577 2.153113 3.059407 2.500173 1.095798 7 C 2.789439 2.519622 2.746762 3.463349 1.521639 8 H 3.144798 2.757184 2.533726 3.740001 2.150270 9 H 2.507265 2.687898 3.008489 3.695658 2.108239 10 C 4.187357 3.899069 4.199168 4.707286 2.561645 11 H 4.357643 4.107009 4.646431 4.751824 2.665957 12 C 5.269070 4.739301 4.815778 5.460625 3.406592 13 H 5.213061 4.497021 4.570004 5.048136 3.175055 14 H 5.503384 4.988505 4.835686 5.801272 3.871482 15 H 6.210232 5.726413 5.875886 6.411806 4.320884 16 O 3.370159 2.435344 2.715502 2.697033 1.426444 17 O 3.807793 2.850883 3.299512 2.529556 2.310644 18 H 4.484817 3.618483 4.159217 3.344490 2.783098 19 O 4.929631 4.900096 5.139718 5.821641 3.766770 20 O 4.764206 4.999826 5.404520 5.903041 4.031062 6 7 8 9 10 6 H 0.000000 7 C 2.147536 0.000000 8 H 3.051661 1.091986 0.000000 9 H 2.460648 1.089735 1.762233 0.000000 10 C 2.762607 1.523126 2.159077 2.128033 0.000000 11 H 2.426810 2.156313 3.043904 2.604085 1.091163 12 C 3.799314 2.563246 2.663168 3.422314 1.511133 13 H 3.609865 2.811387 2.881542 3.834531 2.134875 14 H 4.476945 2.817411 2.499540 3.612576 2.147557 15 H 4.527470 3.497705 3.701999 4.235669 2.154364 16 O 2.049870 2.353420 2.613399 3.282675 2.914534 17 O 2.496630 3.624844 3.964096 4.403616 4.169633 18 H 2.684616 3.969046 4.440361 4.771241 4.178063 19 O 3.900918 2.437495 2.884964 2.469298 1.465095 20 O 3.926552 2.871008 3.538858 2.422087 2.297818 11 12 13 14 15 11 H 0.000000 12 C 2.161895 0.000000 13 H 2.528988 1.086935 0.000000 14 H 3.061341 1.089935 1.764067 0.000000 15 H 2.476494 1.088510 1.773441 1.770592 0.000000 16 O 3.034952 3.109612 2.447136 3.608581 4.003807 17 O 4.021727 4.375728 3.578697 4.962766 5.143103 18 H 3.834661 4.302029 3.466719 5.046810 4.897566 19 O 2.044340 2.361227 3.320374 2.608248 2.598057 20 O 2.450527 3.539110 4.386669 3.868360 3.752357 16 17 18 19 20 16 O 0.000000 17 O 1.423372 0.000000 18 H 1.868094 0.961486 0.000000 19 O 4.334588 5.602804 5.621026 0.000000 20 O 4.919200 6.051024 6.079578 1.297028 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 1.592129 -2.632096 0.233967 2 6 0 2.009399 -1.649257 0.451695 3 1 0 2.083456 -1.532814 1.532987 4 1 0 3.008389 -1.597943 0.025922 5 6 0 1.123163 -0.566757 -0.134824 6 1 0 1.032405 -0.704294 -1.218161 7 6 0 -0.265516 -0.566671 0.487234 8 1 0 -0.184898 -0.404377 1.564079 9 1 0 -0.674472 -1.564665 0.331394 10 6 0 -1.233529 0.437204 -0.125219 11 1 0 -1.073676 0.501357 -1.202701 12 6 0 -1.232855 1.806895 0.513115 13 1 0 -0.241169 2.244028 0.430030 14 1 0 -1.484941 1.730463 1.570739 15 1 0 -1.954707 2.461482 0.028038 16 8 0 1.656909 0.734826 0.101268 17 8 0 2.888010 0.848975 -0.603961 18 1 0 2.642016 1.441861 -1.319802 19 8 0 -2.604763 -0.053930 0.032917 20 8 0 -2.833719 -1.118806 -0.671286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6966431 0.8682313 0.7212486 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 492.7420111199 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 = 492.7304190938 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001982 -0.001064 0.000799 Ang= -0.27 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) = -497.865064106 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 -0.000097129 -0.000160008 -0.000036447 2 6 -0.000129697 0.000042457 -0.000051414 3 1 0.000008502 0.000033840 0.000160587 4 1 0.000146806 0.000113770 -0.000102277 5 6 -0.000137236 -0.000234941 0.000017295 6 1 -0.000020947 -0.000110094 -0.000248705 7 6 -0.000015718 0.000045659 0.000209517 8 1 -0.000068427 0.000027357 0.000199033 9 1 -0.000136610 -0.000140631 -0.000044542 10 6 0.000133368 -0.000104087 -0.000319481 11 1 0.000059822 0.000007004 -0.000235359 12 6 -0.000177624 -0.000069661 0.000097863 13 1 0.000034882 -0.000052752 -0.000051949 14 1 -0.000078613 0.000006314 0.000173863 15 1 -0.000189739 0.000066803 -0.000074202 16 8 0.000345904 0.000155140 0.000005633 17 8 0.000350685 -0.000417876 0.000686617 18 1 -0.000164136 0.000541647 -0.000688215 19 8 0.000067107 0.001242748 0.001054100 20 8 0.000068800 -0.000992689 -0.000751918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242748 RMS 0.000333096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212892 RMS 0.000224433 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= -5.00D-05 DEPred=-5.69D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 7.1775D-01 3.1803D-01 Trust test= 8.78D-01 RLast= 1.06D-01 DXMaxT set to 4.27D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00316 0.00367 0.00418 0.00467 0.00503 Eigenvalues --- 0.00583 0.01168 0.03477 0.03976 0.04391 Eigenvalues --- 0.04824 0.04893 0.05037 0.05652 0.05686 Eigenvalues --- 0.05714 0.05839 0.07541 0.07921 0.08629 Eigenvalues --- 0.12391 0.15203 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.16210 0.16995 0.17177 Eigenvalues --- 0.19454 0.20358 0.22860 0.23801 0.26485 Eigenvalues --- 0.28945 0.29275 0.30155 0.30846 0.33652 Eigenvalues --- 0.33957 0.34082 0.34120 0.34127 0.34158 Eigenvalues --- 0.34173 0.34229 0.34420 0.34571 0.35338 Eigenvalues --- 0.37339 0.40285 0.52493 0.60727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.60311688D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84313 0.15687 Iteration 1 RMS(Cart)= 0.01036774 RMS(Int)= 0.00003360 Iteration 2 RMS(Cart)= 0.00004776 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00019 -0.00019 0.00083 0.00064 2.05991 R2 2.05992 0.00016 -0.00022 0.00083 0.00061 2.06053 R3 2.05442 0.00018 -0.00019 0.00079 0.00060 2.05502 R4 2.86668 -0.00007 -0.00054 0.00082 0.00029 2.86696 R5 2.07076 0.00026 -0.00034 0.00128 0.00094 2.07170 R6 2.87548 0.00038 0.00002 0.00083 0.00085 2.87634 R7 2.69559 0.00045 0.00001 0.00088 0.00089 2.69648 R8 2.06355 0.00020 -0.00021 0.00087 0.00066 2.06422 R9 2.05930 0.00019 -0.00019 0.00082 0.00063 2.05994 R10 2.87829 0.00016 -0.00041 0.00115 0.00074 2.87903 R11 2.06200 0.00024 -0.00027 0.00108 0.00082 2.06282 R12 2.85563 0.00002 -0.00028 0.00051 0.00023 2.85586 R13 2.76863 -0.00018 0.00021 -0.00084 -0.00062 2.76801 R14 2.05401 0.00001 -0.00026 0.00058 0.00032 2.05433 R15 2.05968 0.00019 -0.00021 0.00087 0.00065 2.06033 R16 2.05699 0.00020 -0.00019 0.00083 0.00064 2.05763 R17 2.68978 0.00017 0.00091 -0.00137 -0.00046 2.68932 R18 1.81694 0.00089 -0.00039 0.00214 0.00175 1.81870 R19 2.45103 0.00121 0.00008 0.00148 0.00157 2.45259 A1 1.89711 0.00001 0.00009 0.00005 0.00014 1.89725 A2 1.89250 0.00008 0.00007 0.00033 0.00040 1.89290 A3 1.92053 0.00000 -0.00022 0.00052 0.00030 1.92083 A4 1.89760 0.00005 0.00015 -0.00020 -0.00005 1.89755 A5 1.92515 0.00001 -0.00010 0.00024 0.00013 1.92529 A6 1.93022 -0.00015 0.00003 -0.00093 -0.00091 1.92931 A7 1.91884 0.00003 -0.00010 -0.00055 -0.00065 1.91819 A8 1.95535 -0.00015 -0.00021 -0.00026 -0.00047 1.95488 A9 1.94823 -0.00019 -0.00021 -0.00044 -0.00065 1.94758 A10 1.90560 0.00000 0.00005 0.00006 0.00011 1.90571 A11 1.88509 0.00001 -0.00028 0.00127 0.00099 1.88608 A12 1.84811 0.00032 0.00077 0.00001 0.00078 1.84888 A13 1.91322 0.00001 0.00028 0.00113 0.00141 1.91463 A14 1.85873 -0.00014 -0.00025 -0.00097 -0.00123 1.85750 A15 1.99947 0.00036 0.00035 0.00059 0.00095 2.00041 A16 1.88057 0.00005 0.00003 -0.00039 -0.00036 1.88020 A17 1.92356 -0.00012 0.00018 0.00024 0.00043 1.92398 A18 1.88346 -0.00019 -0.00064 -0.00075 -0.00139 1.88207 A19 1.92059 -0.00009 0.00025 0.00027 0.00052 1.92111 A20 2.01225 0.00036 0.00039 0.00040 0.00079 2.01304 A21 1.90761 -0.00018 -0.00025 -0.00142 -0.00167 1.90594 A22 1.94311 -0.00001 0.00021 0.00094 0.00116 1.94426 A23 1.83735 0.00013 -0.00037 0.00112 0.00074 1.83809 A24 1.83244 -0.00024 -0.00035 -0.00139 -0.00173 1.83071 A25 1.90990 -0.00010 0.00020 -0.00091 -0.00072 1.90918 A26 1.92435 0.00005 -0.00018 0.00062 0.00044 1.92479 A27 1.93535 -0.00006 -0.00016 -0.00004 -0.00020 1.93515 A28 1.88956 0.00005 0.00007 0.00027 0.00033 1.88989 A29 1.90618 0.00008 0.00004 0.00035 0.00038 1.90656 A30 1.89781 -0.00002 0.00005 -0.00027 -0.00022 1.89759 A31 1.89105 0.00032 -0.00011 0.00081 0.00069 1.89174 A32 1.76914 0.00012 -0.00034 0.00076 0.00042 1.76956 A33 1.96258 -0.00071 -0.00009 -0.00247 -0.00256 1.96002 D1 -1.02384 0.00000 -0.00038 0.00149 0.00111 -1.02274 D2 1.09839 -0.00008 -0.00053 0.00101 0.00048 1.09887 D3 -3.11546 0.00010 0.00016 0.00055 0.00071 -3.11475 D4 -3.11679 -0.00002 -0.00029 0.00094 0.00065 -3.11614 D5 -0.99457 -0.00010 -0.00043 0.00046 0.00003 -0.99454 D6 1.07477 0.00008 0.00026 0.00000 0.00026 1.07503 D7 1.06660 0.00001 -0.00043 0.00164 0.00122 1.06782 D8 -3.09436 -0.00007 -0.00057 0.00116 0.00059 -3.09376 D9 -1.02502 0.00011 0.00012 0.00071 0.00083 -1.02420 D10 1.03693 -0.00003 0.00227 0.00152 0.00379 1.04072 D11 -0.99291 -0.00002 0.00224 0.00193 0.00417 -0.98874 D12 -3.07358 0.00010 0.00300 0.00319 0.00619 -3.06739 D13 -3.11643 -0.00010 0.00204 0.00069 0.00273 -3.11370 D14 1.13690 -0.00009 0.00201 0.00110 0.00311 1.14002 D15 -0.94377 0.00003 0.00277 0.00236 0.00514 -0.93863 D16 -1.09076 0.00008 0.00215 0.00220 0.00435 -1.08641 D17 -3.12061 0.00009 0.00212 0.00262 0.00474 -3.11588 D18 1.08190 0.00021 0.00288 0.00388 0.00676 1.08866 D19 1.13493 -0.00007 -0.00015 -0.00518 -0.00533 1.12961 D20 -0.97646 0.00001 0.00028 -0.00505 -0.00477 -0.98124 D21 -3.01600 -0.00016 -0.00004 -0.00574 -0.00578 -3.02178 D22 0.65073 -0.00009 -0.00283 -0.00953 -0.01236 0.63837 D23 -1.56440 -0.00029 -0.00366 -0.01138 -0.01504 -1.57944 D24 2.66028 -0.00009 -0.00329 -0.00884 -0.01213 2.64816 D25 2.81792 0.00011 -0.00205 -0.00737 -0.00942 2.80850 D26 0.60279 -0.00009 -0.00287 -0.00923 -0.01210 0.59069 D27 -1.45572 0.00011 -0.00250 -0.00669 -0.00918 -1.46490 D28 -1.41602 0.00000 -0.00229 -0.00814 -0.01043 -1.42645 D29 2.65204 -0.00020 -0.00311 -0.01000 -0.01311 2.63893 D30 0.59353 0.00000 -0.00274 -0.00746 -0.01020 0.58334 D31 1.04740 0.00013 0.00072 0.00227 0.00300 1.05039 D32 -1.02908 0.00011 0.00063 0.00213 0.00276 -1.02632 D33 -3.13194 0.00013 0.00080 0.00208 0.00288 -3.12906 D34 -1.15628 -0.00003 -0.00013 0.00074 0.00061 -1.15567 D35 3.05043 -0.00006 -0.00022 0.00060 0.00038 3.05080 D36 0.94756 -0.00003 -0.00006 0.00055 0.00049 0.94805 D37 -3.13567 -0.00005 0.00040 -0.00025 0.00015 -3.13552 D38 1.07104 -0.00007 0.00030 -0.00039 -0.00008 1.07095 D39 -1.03182 -0.00005 0.00047 -0.00044 0.00003 -1.03179 D40 -1.17438 0.00011 -0.00230 0.00581 0.00352 -1.17087 D41 0.88798 -0.00001 -0.00233 0.00603 0.00370 0.89168 D42 2.94071 -0.00008 -0.00241 0.00697 0.00455 2.94526 D43 1.87831 -0.00001 0.01124 -0.02641 -0.01517 1.86314 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.035848 0.001800 NO RMS Displacement 0.010376 0.001200 NO Predicted change in Energy=-1.164735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.595318 -2.620524 0.240993 2 6 0 2.011936 -1.638036 0.463194 3 1 0 2.080984 -1.524116 1.545410 4 1 0 3.013184 -1.585429 0.042095 5 6 0 1.129290 -0.553439 -0.125254 6 1 0 1.043484 -0.689547 -1.209677 7 6 0 -0.262585 -0.554153 0.490738 8 1 0 -0.188495 -0.390593 1.568215 9 1 0 -0.668606 -1.553549 0.333866 10 6 0 -1.231162 0.445509 -0.128645 11 1 0 -1.059286 0.516528 -1.204283 12 6 0 -1.252129 1.811391 0.517741 13 1 0 -0.263831 2.258836 0.448047 14 1 0 -1.515532 1.726453 1.572310 15 1 0 -1.975558 2.461337 0.028030 16 8 0 1.663977 0.747232 0.116505 17 8 0 2.901893 0.859670 -0.576471 18 1 0 2.660618 1.442755 -1.303133 19 8 0 -2.599233 -0.058590 0.012083 20 8 0 -2.806528 -1.125216 -0.697684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090059 0.000000 3 H 1.771860 1.090383 0.000000 4 H 1.766728 1.087470 1.769947 0.000000 5 C 2.150386 1.517131 2.153846 2.154546 0.000000 6 H 2.477426 2.153144 3.059970 2.499852 1.096295 7 C 2.789994 2.519724 2.746904 3.463449 1.522091 8 H 3.148983 2.760268 2.536913 3.742649 2.151955 9 H 2.504478 2.684990 3.004821 3.693471 2.107947 10 C 4.186428 3.899887 4.201451 4.708326 2.563131 11 H 4.356242 4.105488 4.646110 4.749389 2.664394 12 C 5.275075 4.749278 4.826112 5.473347 3.417165 13 H 5.225655 4.512755 4.584004 5.067742 3.190353 14 H 5.508721 4.999296 4.847871 5.815445 3.882617 15 H 6.214645 5.735358 5.885729 6.423711 4.330410 16 O 3.370756 2.435318 2.715638 2.695776 1.426914 17 O 3.806198 2.848063 3.295256 2.524584 2.311406 18 H 4.475425 3.609983 4.153613 3.332243 2.777977 19 O 4.920382 4.895000 5.138413 5.816474 3.763724 20 O 4.742710 4.982792 5.392435 5.884566 4.018117 6 7 8 9 10 6 H 0.000000 7 C 2.148385 0.000000 8 H 3.053495 1.092336 0.000000 9 H 2.461763 1.090071 1.762552 0.000000 10 C 2.762425 1.523515 2.159990 2.127585 0.000000 11 H 2.424106 2.157356 3.044321 2.608400 1.091595 12 C 3.809003 2.564317 2.661494 3.420107 1.511254 13 H 3.626305 2.813314 2.877487 3.835513 2.134586 14 H 4.486098 2.817949 2.498586 3.606861 2.148239 15 H 4.535923 3.498793 3.701253 4.233316 2.154584 16 O 2.051367 2.354845 2.614146 3.283563 2.921123 17 O 2.500941 3.626534 3.964005 4.404634 4.177824 18 H 2.677792 3.968719 4.441087 4.768788 4.185674 19 O 3.893609 2.436107 2.888500 2.462878 1.464766 20 O 3.908265 2.865327 3.539501 2.412110 2.296250 11 12 13 14 15 11 H 0.000000 12 C 2.163151 0.000000 13 H 2.529542 1.087105 0.000000 14 H 3.062931 1.090281 1.764697 0.000000 15 H 2.477989 1.088851 1.774100 1.771011 0.000000 16 O 3.035435 3.130031 2.472107 3.631462 4.023953 17 O 4.025274 4.399883 3.609586 4.988208 5.169167 18 H 3.834756 4.331404 3.505000 5.078276 4.929871 19 O 2.044931 2.359493 3.318830 2.606740 2.596008 20 O 2.450473 3.537948 4.385181 3.866725 3.752404 16 17 18 19 20 16 O 0.000000 17 O 1.423129 0.000000 18 H 1.868802 0.962413 0.000000 19 O 4.339955 5.608207 5.625821 0.000000 20 O 4.914710 6.044876 6.070480 1.297857 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 1.587537 -2.628276 0.244943 2 6 0 2.007236 -1.645016 0.457738 3 1 0 2.083829 -1.523993 1.538675 4 1 0 3.005679 -1.596875 0.029505 5 6 0 1.122350 -0.562913 -0.131935 6 1 0 1.028949 -0.706110 -1.214817 7 6 0 -0.265301 -0.557217 0.493489 8 1 0 -0.183617 -0.386595 1.569321 9 1 0 -0.673985 -1.556965 0.346061 10 6 0 -1.236461 0.439890 -0.125967 11 1 0 -1.071795 0.503447 -1.203198 12 6 0 -1.250835 1.810087 0.511404 13 1 0 -0.262316 2.255424 0.432010 14 1 0 -1.507192 1.732622 1.568283 15 1 0 -1.976533 2.457946 0.022286 16 8 0 1.660760 0.738457 0.097489 17 8 0 2.894111 0.844224 -0.604617 18 1 0 2.648835 1.422845 -1.333504 19 8 0 -2.604352 -0.060997 0.027417 20 8 0 -2.818185 -1.131991 -0.673781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6910933 0.8678844 0.7210883 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 492.5854624675 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 = 492.5738791237 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001876 0.000696 -0.000963 Ang= 0.25 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) = -497.865070096 A.U. after 14 cycles NFock= 14 Conv=0.79D-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 -0.000006578 0.000056990 -0.000000054 2 6 -0.000007571 -0.000037167 -0.000022407 3 1 -0.000016868 0.000010341 -0.000046901 4 1 -0.000047197 0.000026428 0.000020246 5 6 -0.000088450 -0.000276477 0.000215059 6 1 -0.000036701 0.000017675 0.000021443 7 6 0.000157719 -0.000011834 0.000022903 8 1 0.000050817 0.000034965 -0.000083464 9 1 -0.000004949 0.000071844 0.000003406 10 6 0.000048539 -0.000052349 0.000062131 11 1 -0.000008695 0.000054375 0.000095711 12 6 0.000075638 -0.000014162 0.000015035 13 1 0.000108916 0.000013770 -0.000026590 14 1 0.000008878 -0.000032661 -0.000069576 15 1 0.000031232 -0.000027888 0.000004056 16 8 -0.000167258 0.000058262 0.000017816 17 8 0.000033223 0.000151410 -0.000074144 18 1 0.000104745 0.000042093 -0.000025224 19 8 -0.000013371 0.000384200 0.000201904 20 8 -0.000222069 -0.000469815 -0.000331351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469815 RMS 0.000120837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603952 RMS 0.000129183 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= -5.99D-06 DEPred=-1.16D-05 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 7.1775D-01 1.2949D-01 Trust test= 5.14D-01 RLast= 4.32D-02 DXMaxT set to 4.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00310 0.00413 0.00429 0.00492 0.00506 Eigenvalues --- 0.00618 0.01155 0.03500 0.04092 0.04500 Eigenvalues --- 0.04864 0.04942 0.04971 0.05646 0.05687 Eigenvalues --- 0.05712 0.05841 0.07636 0.08037 0.08637 Eigenvalues --- 0.12421 0.14462 0.15994 0.16000 0.16000 Eigenvalues --- 0.16003 0.16114 0.16191 0.17025 0.17233 Eigenvalues --- 0.19614 0.20507 0.22052 0.25138 0.27168 Eigenvalues --- 0.29152 0.30103 0.30967 0.31904 0.33542 Eigenvalues --- 0.33993 0.34097 0.34125 0.34146 0.34167 Eigenvalues --- 0.34225 0.34389 0.34409 0.35167 0.36685 Eigenvalues --- 0.37761 0.40336 0.50129 0.58847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.85395194D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70767 0.28430 0.00802 Iteration 1 RMS(Cart)= 0.00399547 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 -0.00005 -0.00020 0.00020 0.00000 2.05992 R2 2.06053 -0.00005 -0.00019 0.00018 0.00000 2.06052 R3 2.05502 -0.00005 -0.00019 0.00018 0.00000 2.05502 R4 2.86696 -0.00011 -0.00011 -0.00018 -0.00029 2.86667 R5 2.07170 -0.00002 -0.00029 0.00039 0.00009 2.07179 R6 2.87634 -0.00025 -0.00025 -0.00015 -0.00040 2.87594 R7 2.69648 0.00021 -0.00026 0.00081 0.00055 2.69702 R8 2.06422 -0.00007 -0.00020 0.00016 -0.00004 2.06417 R9 2.05994 -0.00006 -0.00019 0.00017 -0.00002 2.05991 R10 2.87903 -0.00009 -0.00024 0.00009 -0.00015 2.87888 R11 2.06282 -0.00009 -0.00025 0.00020 -0.00006 2.06276 R12 2.85586 -0.00009 -0.00008 -0.00014 -0.00022 2.85564 R13 2.76801 0.00024 0.00019 0.00018 0.00037 2.76838 R14 2.05433 0.00011 -0.00011 0.00033 0.00022 2.05455 R15 2.06033 -0.00007 -0.00020 0.00017 -0.00003 2.06030 R16 2.05763 -0.00004 -0.00020 0.00022 0.00003 2.05766 R17 2.68932 0.00018 0.00018 0.00024 0.00042 2.68974 R18 1.81870 0.00002 -0.00053 0.00086 0.00033 1.81903 R19 2.45259 0.00060 -0.00045 0.00147 0.00102 2.45361 A1 1.89725 0.00002 -0.00004 0.00017 0.00013 1.89738 A2 1.89290 0.00003 -0.00011 0.00039 0.00028 1.89318 A3 1.92083 -0.00003 -0.00010 0.00000 -0.00010 1.92073 A4 1.89755 0.00002 0.00002 0.00005 0.00007 1.89762 A5 1.92529 -0.00002 -0.00004 -0.00005 -0.00010 1.92519 A6 1.92931 -0.00002 0.00027 -0.00055 -0.00028 1.92903 A7 1.91819 -0.00004 0.00019 0.00001 0.00019 1.91838 A8 1.95488 0.00012 0.00013 0.00012 0.00024 1.95512 A9 1.94758 0.00015 0.00018 0.00029 0.00047 1.94805 A10 1.90571 0.00000 -0.00003 -0.00011 -0.00014 1.90557 A11 1.88608 0.00001 -0.00030 0.00031 0.00001 1.88609 A12 1.84888 -0.00025 -0.00019 -0.00063 -0.00082 1.84806 A13 1.91463 0.00004 -0.00040 0.00007 -0.00033 1.91430 A14 1.85750 0.00016 0.00035 0.00047 0.00081 1.85832 A15 2.00041 -0.00034 -0.00026 -0.00069 -0.00094 1.99947 A16 1.88020 -0.00003 0.00011 0.00032 0.00043 1.88063 A17 1.92398 0.00010 -0.00012 -0.00010 -0.00022 1.92377 A18 1.88207 0.00010 0.00037 0.00001 0.00039 1.88245 A19 1.92111 0.00010 -0.00014 0.00029 0.00015 1.92126 A20 2.01304 -0.00033 -0.00021 -0.00067 -0.00088 2.01217 A21 1.90594 0.00022 0.00048 0.00048 0.00095 1.90690 A22 1.94426 0.00003 -0.00033 -0.00020 -0.00053 1.94373 A23 1.83809 -0.00009 -0.00024 0.00042 0.00018 1.83827 A24 1.83071 0.00010 0.00049 -0.00021 0.00028 1.83099 A25 1.90918 -0.00004 0.00022 -0.00054 -0.00032 1.90886 A26 1.92479 -0.00005 -0.00014 0.00000 -0.00013 1.92466 A27 1.93515 0.00000 0.00005 -0.00011 -0.00006 1.93509 A28 1.88989 0.00004 -0.00009 0.00033 0.00024 1.89013 A29 1.90656 0.00002 -0.00011 0.00029 0.00018 1.90675 A30 1.89759 0.00003 0.00007 0.00004 0.00010 1.89769 A31 1.89174 0.00040 -0.00021 0.00138 0.00118 1.89292 A32 1.76956 0.00019 -0.00014 0.00092 0.00078 1.77033 A33 1.96002 0.00029 0.00074 -0.00059 0.00015 1.96017 D1 -1.02274 0.00001 -0.00034 0.00110 0.00075 -1.02198 D2 1.09887 0.00006 -0.00017 0.00104 0.00087 1.09974 D3 -3.11475 -0.00007 -0.00020 0.00051 0.00031 -3.11444 D4 -3.11614 0.00002 -0.00021 0.00091 0.00071 -3.11543 D5 -0.99454 0.00006 -0.00003 0.00086 0.00083 -0.99371 D6 1.07503 -0.00007 -0.00006 0.00033 0.00027 1.07529 D7 1.06782 0.00002 -0.00038 0.00124 0.00086 1.06868 D8 -3.09376 0.00007 -0.00020 0.00118 0.00098 -3.09278 D9 -1.02420 -0.00007 -0.00024 0.00066 0.00042 -1.02378 D10 1.04072 0.00006 -0.00099 -0.00117 -0.00216 1.03856 D11 -0.98874 -0.00001 -0.00110 -0.00183 -0.00294 -0.99168 D12 -3.06739 -0.00004 -0.00166 -0.00176 -0.00342 -3.07081 D13 -3.11370 0.00008 -0.00069 -0.00116 -0.00185 -3.11556 D14 1.14002 0.00002 -0.00081 -0.00182 -0.00263 1.13739 D15 -0.93863 -0.00001 -0.00136 -0.00175 -0.00311 -0.94174 D16 -1.08641 -0.00004 -0.00116 -0.00118 -0.00234 -1.08876 D17 -3.11588 -0.00011 -0.00128 -0.00185 -0.00312 -3.11900 D18 1.08866 -0.00013 -0.00183 -0.00178 -0.00360 1.08506 D19 1.12961 0.00001 0.00155 -0.00153 0.00002 1.12963 D20 -0.98124 -0.00004 0.00141 -0.00192 -0.00051 -0.98175 D21 -3.02178 0.00008 0.00169 -0.00162 0.00007 -3.02171 D22 0.63837 0.00001 0.00347 -0.00173 0.00173 0.64011 D23 -1.57944 0.00016 0.00421 -0.00116 0.00305 -1.57638 D24 2.64816 0.00008 0.00338 -0.00080 0.00257 2.65073 D25 2.80850 -0.00012 0.00265 -0.00224 0.00041 2.80890 D26 0.59069 0.00003 0.00339 -0.00166 0.00173 0.59241 D27 -1.46490 -0.00005 0.00256 -0.00131 0.00125 -1.46366 D28 -1.42645 -0.00004 0.00293 -0.00191 0.00102 -1.42542 D29 2.63893 0.00010 0.00367 -0.00133 0.00234 2.64127 D30 0.58334 0.00003 0.00284 -0.00098 0.00186 0.58520 D31 1.05039 -0.00009 -0.00084 0.00013 -0.00070 1.04969 D32 -1.02632 -0.00009 -0.00078 0.00006 -0.00072 -1.02703 D33 -3.12906 -0.00009 -0.00080 0.00008 -0.00072 -3.12979 D34 -1.15567 0.00002 -0.00018 0.00048 0.00029 -1.15538 D35 3.05080 0.00003 -0.00012 0.00040 0.00028 3.05108 D36 0.94805 0.00002 -0.00015 0.00042 0.00027 0.94833 D37 -3.13552 0.00006 -0.00002 0.00019 0.00017 -3.13535 D38 1.07095 0.00006 0.00004 0.00012 0.00016 1.07112 D39 -1.03179 0.00006 0.00001 0.00014 0.00016 -1.03164 D40 -1.17087 -0.00017 -0.00115 -0.00333 -0.00447 -1.17534 D41 0.89168 0.00001 -0.00120 -0.00253 -0.00373 0.88795 D42 2.94526 0.00004 -0.00145 -0.00267 -0.00412 2.94114 D43 1.86314 0.00008 0.00501 0.00470 0.00971 1.87285 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.016977 0.001800 NO RMS Displacement 0.003996 0.001200 NO Predicted change in Energy=-3.266883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.597878 -2.620828 0.243595 2 6 0 2.012510 -1.637275 0.464812 3 1 0 2.080723 -1.521721 1.546905 4 1 0 3.013824 -1.582916 0.044094 5 6 0 1.128122 -0.555295 -0.125440 6 1 0 1.042418 -0.693250 -1.209689 7 6 0 -0.263601 -0.556911 0.490372 8 1 0 -0.189327 -0.393407 1.567822 9 1 0 -0.670069 -1.556043 0.333068 10 6 0 -1.231148 0.443826 -0.128691 11 1 0 -1.059757 0.514610 -1.204392 12 6 0 -1.247937 1.809858 0.517227 13 1 0 -0.258309 2.254448 0.446311 14 1 0 -1.510613 1.725804 1.572032 15 1 0 -1.970118 2.461513 0.027916 16 8 0 1.659895 0.747260 0.114304 17 8 0 2.898106 0.862917 -0.578074 18 1 0 2.658297 1.451739 -1.300814 19 8 0 -2.600543 -0.056948 0.013064 20 8 0 -2.812613 -1.120861 -0.700341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090061 0.000000 3 H 1.771945 1.090381 0.000000 4 H 1.766908 1.087469 1.769990 0.000000 5 C 2.150183 1.516977 2.153640 2.154210 0.000000 6 H 2.477120 2.153186 3.059942 2.499984 1.096345 7 C 2.790297 2.519627 2.746448 3.463144 1.521880 8 H 3.147870 2.758972 2.535085 3.741237 2.151514 9 H 2.507062 2.687040 3.006898 3.695307 2.108368 10 C 4.187372 3.899300 4.199938 4.707157 2.562109 11 H 4.357828 4.105566 4.645308 4.748936 2.663765 12 C 5.272998 4.745101 4.820749 5.467849 3.413593 13 H 5.220617 4.505826 4.576224 5.059051 3.184924 14 H 5.506421 4.994860 4.841977 5.809712 3.879142 15 H 6.213477 5.731689 5.880713 6.418516 4.327093 16 O 3.371139 2.435816 2.716195 2.695881 1.427203 17 O 3.808177 2.850062 3.296991 2.526378 2.312801 18 H 4.482800 3.616142 4.157471 3.338310 2.784085 19 O 4.924771 4.897119 5.139307 5.818132 3.764369 20 O 4.753246 4.990599 5.399587 5.891948 4.022408 6 7 8 9 10 6 H 0.000000 7 C 2.148134 0.000000 8 H 3.053140 1.092314 0.000000 9 H 2.461121 1.090058 1.762797 0.000000 10 C 2.762354 1.523437 2.159747 2.127793 0.000000 11 H 2.424478 2.157370 3.044226 2.608302 1.091566 12 C 3.807034 2.563441 2.660597 3.420107 1.511137 13 H 3.622589 2.811708 2.876400 3.834346 2.134337 14 H 4.484168 2.817057 2.497372 3.607224 2.148029 15 H 4.534266 3.498134 3.700418 4.233674 2.154452 16 O 2.051659 2.354172 2.614088 3.283564 2.917061 17 O 2.502833 3.626827 3.964273 4.406066 4.174724 18 H 2.687071 3.972469 4.443265 4.774342 4.185396 19 O 3.895019 2.437024 2.888675 2.465039 1.464962 20 O 3.911975 2.869373 3.543358 2.418225 2.296967 11 12 13 14 15 11 H 0.000000 12 C 2.162649 0.000000 13 H 2.528670 1.087222 0.000000 14 H 3.062481 1.090265 1.764930 0.000000 15 H 2.477452 1.088864 1.774322 1.771075 0.000000 16 O 3.031433 3.122010 2.461981 3.624175 4.015360 17 O 4.022222 4.391588 3.598427 4.980395 5.159683 18 H 3.835548 4.323446 3.493333 5.070322 4.920101 19 O 2.045215 2.359807 3.319084 2.607016 2.596209 20 O 2.449763 3.538332 4.385429 3.868124 3.751474 16 17 18 19 20 16 O 0.000000 17 O 1.423352 0.000000 18 H 1.869668 0.962587 0.000000 19 O 4.336858 5.606313 5.626528 0.000000 20 O 4.914962 6.046704 6.075335 1.298395 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 1.590341 -2.629983 0.244056 2 6 0 2.008551 -1.646120 0.457006 3 1 0 2.084735 -1.524897 1.537947 4 1 0 3.006940 -1.596104 0.028864 5 6 0 1.122175 -0.565489 -0.132735 6 1 0 1.028439 -0.709088 -1.215586 7 6 0 -0.265110 -0.560903 0.492996 8 1 0 -0.182799 -0.391769 1.568993 9 1 0 -0.674730 -1.560018 0.343982 10 6 0 -1.235014 0.438503 -0.124524 11 1 0 -1.071174 0.503153 -1.201786 12 6 0 -1.244395 1.808017 0.514131 13 1 0 -0.254395 2.250161 0.433758 14 1 0 -1.499694 1.730176 1.571221 15 1 0 -1.968725 2.458535 0.026485 16 8 0 1.658306 0.737226 0.096187 17 8 0 2.891768 0.846588 -0.605626 18 1 0 2.648000 1.432017 -1.329797 19 8 0 -2.604380 -0.058654 0.029699 20 8 0 -2.823716 -1.125939 -0.676433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6917881 0.8678663 0.7213050 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 492.5932598278 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 = 492.5816737482 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000751 -0.000262 0.000314 Ang= -0.10 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) = -497.865073432 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 0.000009664 0.000058683 0.000000856 2 6 0.000035523 0.000028004 -0.000007780 3 1 -0.000001368 -0.000006449 -0.000045593 4 1 -0.000029844 -0.000010937 0.000019689 5 6 0.000039562 -0.000111524 -0.000031949 6 1 0.000012501 0.000037500 0.000063355 7 6 -0.000011316 0.000006596 0.000034666 8 1 0.000007585 -0.000003405 -0.000059394 9 1 0.000020968 0.000035032 0.000009461 10 6 -0.000060674 -0.000006165 -0.000018453 11 1 -0.000030196 -0.000008761 0.000077563 12 6 0.000029443 0.000092222 0.000027211 13 1 -0.000007933 -0.000009100 -0.000000316 14 1 0.000008555 -0.000001502 -0.000051057 15 1 0.000032199 -0.000021956 0.000022771 16 8 -0.000069094 0.000043976 -0.000005931 17 8 -0.000016211 0.000030099 -0.000129379 18 1 -0.000009090 -0.000119133 0.000153837 19 8 0.000074995 0.000041667 -0.000017032 20 8 -0.000035268 -0.000074847 -0.000042525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153837 RMS 0.000048551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185869 RMS 0.000040875 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= -3.34D-06 DEPred=-3.27D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 7.1775D-01 4.9147D-02 Trust test= 1.02D+00 RLast= 1.64D-02 DXMaxT set to 4.27D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00305 0.00411 0.00428 0.00494 0.00510 Eigenvalues --- 0.00617 0.01142 0.03506 0.04122 0.04444 Eigenvalues --- 0.04843 0.04920 0.05123 0.05660 0.05692 Eigenvalues --- 0.05714 0.05843 0.07618 0.08035 0.08631 Eigenvalues --- 0.12414 0.15404 0.15957 0.16000 0.16001 Eigenvalues --- 0.16013 0.16072 0.16214 0.17133 0.17444 Eigenvalues --- 0.19601 0.20092 0.23269 0.24560 0.26986 Eigenvalues --- 0.29103 0.29946 0.30820 0.32726 0.33633 Eigenvalues --- 0.33987 0.34098 0.34124 0.34144 0.34160 Eigenvalues --- 0.34210 0.34375 0.34467 0.34925 0.35827 Eigenvalues --- 0.37567 0.43022 0.52676 0.55545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.78381118D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87587 0.03790 0.08641 -0.00018 Iteration 1 RMS(Cart)= 0.00072149 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05992 -0.00006 -0.00006 -0.00009 -0.00014 2.05977 R2 2.06052 -0.00005 -0.00005 -0.00007 -0.00012 2.06040 R3 2.05502 -0.00003 -0.00005 -0.00003 -0.00008 2.05493 R4 2.86667 -0.00006 0.00001 -0.00020 -0.00019 2.86648 R5 2.07179 -0.00007 -0.00009 -0.00009 -0.00018 2.07161 R6 2.87594 -0.00003 -0.00002 -0.00001 -0.00003 2.87591 R7 2.69702 -0.00007 -0.00014 0.00005 -0.00009 2.69693 R8 2.06417 -0.00006 -0.00005 -0.00010 -0.00015 2.06402 R9 2.05991 -0.00004 -0.00005 -0.00005 -0.00010 2.05981 R10 2.87888 0.00000 -0.00004 0.00005 0.00001 2.87889 R11 2.06276 -0.00008 -0.00006 -0.00015 -0.00021 2.06255 R12 2.85564 0.00005 0.00001 0.00014 0.00015 2.85579 R13 2.76838 -0.00003 0.00001 -0.00004 -0.00004 2.76834 R14 2.05455 -0.00001 -0.00005 0.00002 -0.00004 2.05451 R15 2.06030 -0.00005 -0.00005 -0.00007 -0.00013 2.06017 R16 2.05766 -0.00004 -0.00006 -0.00005 -0.00011 2.05755 R17 2.68974 -0.00004 -0.00001 0.00005 0.00003 2.68978 R18 1.81903 -0.00019 -0.00019 -0.00009 -0.00029 1.81874 R19 2.45361 0.00009 -0.00026 0.00048 0.00022 2.45383 A1 1.89738 0.00001 -0.00003 0.00007 0.00004 1.89743 A2 1.89318 0.00000 -0.00007 0.00008 0.00001 1.89319 A3 1.92073 -0.00003 -0.00001 -0.00018 -0.00019 1.92054 A4 1.89762 -0.00001 0.00000 0.00001 0.00001 1.89763 A5 1.92519 0.00001 0.00000 0.00003 0.00003 1.92522 A6 1.92903 0.00002 0.00011 -0.00001 0.00010 1.92913 A7 1.91838 -0.00001 0.00003 0.00004 0.00008 1.91846 A8 1.95512 0.00008 0.00001 0.00040 0.00041 1.95553 A9 1.94805 -0.00001 0.00000 -0.00009 -0.00009 1.94796 A10 1.90557 -0.00001 0.00001 0.00005 0.00006 1.90563 A11 1.88609 0.00000 -0.00009 -0.00022 -0.00030 1.88579 A12 1.84806 -0.00005 0.00003 -0.00022 -0.00018 1.84788 A13 1.91430 0.00001 -0.00008 0.00002 -0.00006 1.91424 A14 1.85832 0.00001 0.00001 0.00005 0.00005 1.85837 A15 1.99947 -0.00005 0.00004 -0.00018 -0.00014 1.99933 A16 1.88063 -0.00001 -0.00002 0.00008 0.00006 1.88069 A17 1.92377 0.00002 -0.00001 0.00001 0.00000 1.92377 A18 1.88245 0.00002 0.00007 0.00003 0.00010 1.88256 A19 1.92126 0.00002 -0.00006 0.00000 -0.00006 1.92119 A20 2.01217 -0.00005 0.00004 -0.00010 -0.00006 2.01211 A21 1.90690 0.00000 0.00003 0.00008 0.00010 1.90700 A22 1.94373 0.00000 -0.00003 -0.00007 -0.00010 1.94363 A23 1.83827 -0.00003 -0.00009 -0.00023 -0.00031 1.83796 A24 1.83099 0.00006 0.00012 0.00032 0.00044 1.83142 A25 1.90886 -0.00001 0.00010 -0.00011 -0.00001 1.90886 A26 1.92466 -0.00001 -0.00002 -0.00007 -0.00009 1.92457 A27 1.93509 0.00001 0.00002 0.00002 0.00005 1.93514 A28 1.89013 0.00001 -0.00006 0.00009 0.00004 1.89017 A29 1.90675 0.00000 -0.00006 0.00009 0.00003 1.90678 A30 1.89769 0.00000 0.00001 -0.00002 -0.00002 1.89768 A31 1.89292 -0.00017 -0.00021 -0.00028 -0.00049 1.89243 A32 1.77033 -0.00010 -0.00013 -0.00038 -0.00051 1.76983 A33 1.96017 0.00005 0.00020 -0.00002 0.00019 1.96036 D1 -1.02198 -0.00001 -0.00019 0.00011 -0.00008 -1.02206 D2 1.09974 0.00002 -0.00015 0.00048 0.00033 1.10007 D3 -3.11444 0.00000 -0.00010 0.00041 0.00031 -3.11413 D4 -3.11543 -0.00001 -0.00014 0.00012 -0.00002 -3.11546 D5 -0.99371 0.00002 -0.00010 0.00048 0.00038 -0.99333 D6 1.07529 0.00000 -0.00006 0.00042 0.00036 1.07566 D7 1.06868 -0.00002 -0.00021 0.00009 -0.00012 1.06856 D8 -3.09278 0.00001 -0.00017 0.00045 0.00028 -3.09250 D9 -1.02378 -0.00001 -0.00012 0.00039 0.00026 -1.02351 D10 1.03856 -0.00001 -0.00006 -0.00031 -0.00037 1.03819 D11 -0.99168 -0.00001 0.00000 -0.00044 -0.00044 -0.99212 D12 -3.07081 -0.00002 -0.00011 -0.00041 -0.00052 -3.07133 D13 -3.11556 0.00002 -0.00001 0.00005 0.00004 -3.11552 D14 1.13739 0.00002 0.00006 -0.00009 -0.00003 1.13736 D15 -0.94174 0.00001 -0.00006 -0.00005 -0.00011 -0.94185 D16 -1.08876 -0.00001 -0.00009 -0.00030 -0.00038 -1.08914 D17 -3.11900 -0.00001 -0.00002 -0.00043 -0.00045 -3.11945 D18 1.08506 -0.00002 -0.00014 -0.00040 -0.00053 1.08452 D19 1.12963 -0.00003 0.00046 -0.00094 -0.00048 1.12915 D20 -0.98175 -0.00001 0.00047 -0.00080 -0.00032 -0.98207 D21 -3.02171 0.00003 0.00049 -0.00064 -0.00015 -3.02186 D22 0.64011 0.00001 0.00085 -0.00111 -0.00026 0.63985 D23 -1.57638 0.00003 0.00092 -0.00094 -0.00002 -1.57640 D24 2.65073 -0.00002 0.00073 -0.00134 -0.00061 2.65012 D25 2.80890 -0.00001 0.00076 -0.00121 -0.00045 2.80846 D26 0.59241 0.00002 0.00083 -0.00104 -0.00020 0.59221 D27 -1.46366 -0.00004 0.00064 -0.00144 -0.00080 -1.46445 D28 -1.42542 0.00001 0.00078 -0.00109 -0.00031 -1.42574 D29 2.64127 0.00003 0.00084 -0.00091 -0.00007 2.64120 D30 0.58520 -0.00002 0.00065 -0.00131 -0.00066 0.58454 D31 1.04969 -0.00001 -0.00017 -0.00025 -0.00042 1.04927 D32 -1.02703 -0.00001 -0.00015 -0.00025 -0.00040 -1.02744 D33 -3.12979 -0.00001 -0.00016 -0.00020 -0.00036 -3.13014 D34 -1.15538 0.00000 -0.00009 -0.00011 -0.00019 -1.15557 D35 3.05108 0.00000 -0.00007 -0.00011 -0.00018 3.05090 D36 0.94833 0.00000 -0.00008 -0.00006 -0.00013 0.94820 D37 -3.13535 0.00000 -0.00003 0.00002 -0.00002 -3.13536 D38 1.07112 0.00000 -0.00001 0.00001 0.00000 1.07111 D39 -1.03164 0.00000 -0.00002 0.00007 0.00004 -1.03159 D40 -1.17534 -0.00001 0.00025 -0.00051 -0.00026 -1.17560 D41 0.88795 0.00000 0.00015 -0.00059 -0.00045 0.88750 D42 2.94114 0.00001 0.00012 -0.00063 -0.00051 2.94063 D43 1.87285 -0.00001 0.00009 -0.00086 -0.00077 1.87208 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002972 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-2.783631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.598672 -2.620484 0.243718 2 6 0 2.012890 -1.636844 0.464949 3 1 0 2.081070 -1.521262 1.546978 4 1 0 3.014128 -1.582060 0.044220 5 6 0 1.127918 -0.555465 -0.125273 6 1 0 1.042256 -0.693400 -1.209432 7 6 0 -0.263774 -0.557060 0.490569 8 1 0 -0.189410 -0.393530 1.567929 9 1 0 -0.670305 -1.556110 0.333279 10 6 0 -1.231124 0.443871 -0.128500 11 1 0 -1.059438 0.514840 -1.204029 12 6 0 -1.247700 1.809902 0.517613 13 1 0 -0.257896 2.254125 0.447187 14 1 0 -1.510851 1.725721 1.572220 15 1 0 -1.969423 2.461864 0.028160 16 8 0 1.659258 0.747285 0.114074 17 8 0 2.897497 0.862398 -0.578379 18 1 0 2.657156 1.450167 -1.301600 19 8 0 -2.600575 -0.056964 0.012312 20 8 0 -2.812609 -1.120474 -0.701914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089985 0.000000 3 H 1.771859 1.090319 0.000000 4 H 1.766817 1.087425 1.769909 0.000000 5 C 2.149899 1.516878 2.153529 2.154162 0.000000 6 H 2.476872 2.153083 3.059785 2.499928 1.096250 7 C 2.790584 2.519879 2.746631 3.463307 1.521864 8 H 3.148030 2.759079 2.535211 3.741249 2.151396 9 H 2.507822 2.687637 3.007381 3.695846 2.108356 10 C 4.187668 3.899383 4.199952 4.707058 2.561984 11 H 4.357956 4.105415 4.645056 4.748585 2.663418 12 C 5.273061 4.744922 4.820472 5.467421 3.413477 13 H 5.220159 4.505155 4.575352 5.058146 3.184649 14 H 5.506682 4.994962 4.842048 5.809616 3.879226 15 H 6.213536 5.731406 5.880356 6.417894 4.326816 16 O 3.370808 2.435619 2.716145 2.695626 1.427154 17 O 3.807002 2.849083 3.296291 2.525194 2.312370 18 H 4.480914 3.614611 4.156400 3.336624 2.782961 19 O 4.925328 4.897444 5.139763 5.818232 3.764185 20 O 4.754329 4.991357 5.400577 5.892422 4.022374 6 7 8 9 10 6 H 0.000000 7 C 2.148093 0.000000 8 H 3.052974 1.092235 0.000000 9 H 2.461116 1.090004 1.762728 0.000000 10 C 2.762255 1.523441 2.159694 2.127835 0.000000 11 H 2.424251 2.157246 3.043983 2.608367 1.091455 12 C 3.806981 2.563464 2.660499 3.420146 1.511217 13 H 3.622524 2.811525 2.875905 3.834181 2.134387 14 H 4.484205 2.817137 2.497489 3.607202 2.147984 15 H 4.534042 3.498137 3.700353 4.233783 2.154513 16 O 2.051325 2.353957 2.613948 3.283373 2.916369 17 O 2.502130 3.626451 3.963961 4.405623 4.174095 18 H 2.685382 3.971481 4.442561 4.773104 4.184198 19 O 3.894602 2.437101 2.889106 2.465035 1.464943 20 O 3.911514 2.869844 3.544264 2.418857 2.297187 11 12 13 14 15 11 H 0.000000 12 C 2.162563 0.000000 13 H 2.528654 1.087201 0.000000 14 H 3.062281 1.090197 1.764881 0.000000 15 H 2.477350 1.088808 1.774278 1.770965 0.000000 16 O 3.030302 3.121282 2.461099 3.623964 4.014285 17 O 4.021140 4.391085 3.597943 4.980355 5.158788 18 H 3.833722 4.322829 3.493155 5.070212 4.919047 19 O 2.044883 2.360251 3.319396 2.607446 2.596748 20 O 2.449485 3.538825 4.385761 3.868732 3.751948 16 17 18 19 20 16 O 0.000000 17 O 1.423369 0.000000 18 H 1.869218 0.962436 0.000000 19 O 4.336282 5.605616 5.625081 0.000000 20 O 4.914463 6.045854 6.073396 1.298511 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 1.591637 -2.629362 0.244802 2 6 0 2.009334 -1.645299 0.457446 3 1 0 2.085641 -1.523757 1.538279 4 1 0 3.007573 -1.594834 0.029118 5 6 0 1.122132 -0.565542 -0.132398 6 1 0 1.028286 -0.709415 -1.215107 7 6 0 -0.265022 -0.560959 0.493583 8 1 0 -0.182472 -0.391509 1.569431 9 1 0 -0.674593 -1.560087 0.344910 10 6 0 -1.234962 0.438349 -0.124051 11 1 0 -1.071008 0.502925 -1.201187 12 6 0 -1.244213 1.808027 0.514442 13 1 0 -0.254106 2.249919 0.434286 14 1 0 -1.499808 1.730301 1.571400 15 1 0 -1.968251 2.458626 0.026596 16 8 0 1.657688 0.737499 0.095704 17 8 0 2.891050 0.846301 -0.606407 18 1 0 2.646549 1.430453 -1.331162 19 8 0 -2.604298 -0.059019 0.029579 20 8 0 -2.823573 -1.126120 -0.677064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6917337 0.8679296 0.7214391 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 492.6104100272 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 = 492.5988234879 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000030 -0.000058 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) = -497.865073687 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 -0.000000316 0.000002360 0.000002632 2 6 -0.000003390 0.000006021 -0.000000864 3 1 0.000000000 -0.000004523 -0.000004429 4 1 -0.000014424 -0.000003560 0.000003877 5 6 0.000008160 -0.000034326 0.000000851 6 1 -0.000008525 -0.000001525 0.000006512 7 6 -0.000001731 -0.000009086 0.000011624 8 1 0.000006641 -0.000001960 -0.000008188 9 1 0.000001901 0.000003064 0.000007305 10 6 -0.000044331 -0.000021422 -0.000044125 11 1 0.000004489 0.000004069 0.000007633 12 6 -0.000006621 0.000008860 0.000011770 13 1 -0.000001272 -0.000012697 -0.000005982 14 1 -0.000000093 0.000002503 -0.000004222 15 1 0.000007968 -0.000002962 0.000003009 16 8 0.000004529 0.000014196 0.000006756 17 8 -0.000017848 0.000034677 -0.000034103 18 1 0.000019115 -0.000021302 0.000022482 19 8 0.000015424 0.000004771 -0.000000469 20 8 0.000030321 0.000032844 0.000017932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044331 RMS 0.000015270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061614 RMS 0.000012668 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= -2.55D-07 DEPred=-2.78D-07 R= 9.17D-01 Trust test= 9.17D-01 RLast= 2.72D-03 DXMaxT set to 4.27D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.00404 0.00426 0.00492 0.00516 Eigenvalues --- 0.00629 0.01163 0.03501 0.04107 0.04479 Eigenvalues --- 0.04832 0.04966 0.05209 0.05651 0.05702 Eigenvalues --- 0.05718 0.05843 0.07542 0.08038 0.08613 Eigenvalues --- 0.12410 0.15254 0.15967 0.15996 0.16001 Eigenvalues --- 0.16032 0.16120 0.16269 0.17049 0.17570 Eigenvalues --- 0.19274 0.19743 0.22838 0.24510 0.28472 Eigenvalues --- 0.28980 0.30018 0.30688 0.33232 0.33436 Eigenvalues --- 0.33871 0.34041 0.34106 0.34125 0.34148 Eigenvalues --- 0.34202 0.34309 0.34435 0.34675 0.37072 Eigenvalues --- 0.37546 0.43553 0.50916 0.58750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.86943714D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90936 0.09521 -0.01612 0.01158 -0.00003 Iteration 1 RMS(Cart)= 0.00044229 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00001 -0.00003 -0.00002 2.05975 R2 2.06040 -0.00001 0.00000 -0.00003 -0.00002 2.06038 R3 2.05493 -0.00001 0.00000 -0.00004 -0.00004 2.05489 R4 2.86648 -0.00001 0.00001 -0.00007 -0.00005 2.86643 R5 2.07161 -0.00001 0.00001 -0.00003 -0.00003 2.07158 R6 2.87591 -0.00001 -0.00001 -0.00002 -0.00003 2.87588 R7 2.69693 0.00003 0.00000 0.00006 0.00006 2.69699 R8 2.06402 -0.00001 0.00001 -0.00004 -0.00004 2.06399 R9 2.05981 0.00000 0.00000 -0.00002 -0.00002 2.05979 R10 2.87889 0.00001 -0.00001 0.00006 0.00005 2.87894 R11 2.06255 -0.00001 0.00001 -0.00005 -0.00004 2.06251 R12 2.85579 0.00000 -0.00002 0.00004 0.00002 2.85581 R13 2.76834 -0.00005 0.00001 -0.00018 -0.00016 2.76818 R14 2.05451 -0.00001 0.00000 -0.00002 -0.00002 2.05449 R15 2.06017 0.00000 0.00000 -0.00003 -0.00002 2.06015 R16 2.05755 -0.00001 0.00000 -0.00003 -0.00003 2.05752 R17 2.68978 0.00001 0.00000 -0.00002 -0.00001 2.68977 R18 1.81874 -0.00003 0.00001 -0.00009 -0.00008 1.81866 R19 2.45383 -0.00004 -0.00003 0.00002 -0.00002 2.45381 A1 1.89743 0.00000 0.00000 -0.00001 -0.00001 1.89741 A2 1.89319 0.00000 0.00000 0.00000 -0.00001 1.89318 A3 1.92054 0.00000 0.00001 -0.00005 -0.00004 1.92050 A4 1.89763 0.00000 0.00000 0.00001 0.00001 1.89764 A5 1.92522 0.00001 0.00000 0.00005 0.00004 1.92527 A6 1.92913 0.00000 0.00000 0.00001 0.00001 1.92914 A7 1.91846 0.00000 0.00000 0.00004 0.00004 1.91850 A8 1.95553 0.00000 -0.00003 0.00009 0.00006 1.95559 A9 1.94796 0.00001 0.00002 0.00007 0.00009 1.94805 A10 1.90563 0.00000 -0.00001 -0.00008 -0.00009 1.90554 A11 1.88579 0.00000 0.00002 -0.00003 -0.00001 1.88577 A12 1.84788 -0.00001 0.00000 -0.00010 -0.00010 1.84778 A13 1.91424 0.00000 -0.00001 -0.00003 -0.00005 1.91420 A14 1.85837 0.00001 0.00001 0.00003 0.00004 1.85841 A15 1.99933 -0.00002 0.00000 -0.00010 -0.00011 1.99922 A16 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A17 1.92377 0.00001 -0.00001 0.00004 0.00003 1.92381 A18 1.88256 0.00001 0.00001 0.00008 0.00008 1.88264 A19 1.92119 0.00000 0.00000 0.00000 0.00000 1.92120 A20 2.01211 -0.00001 -0.00001 -0.00008 -0.00009 2.01202 A21 1.90700 0.00000 0.00001 -0.00001 0.00000 1.90700 A22 1.94363 0.00000 -0.00001 0.00001 0.00000 1.94363 A23 1.83796 0.00000 0.00002 0.00002 0.00004 1.83800 A24 1.83142 0.00000 -0.00002 0.00007 0.00005 1.83147 A25 1.90886 -0.00002 0.00001 -0.00013 -0.00012 1.90873 A26 1.92457 0.00000 0.00000 0.00001 0.00002 1.92458 A27 1.93514 0.00000 0.00000 0.00004 0.00004 1.93518 A28 1.89017 0.00001 -0.00001 0.00004 0.00004 1.89020 A29 1.90678 0.00001 -0.00001 0.00003 0.00003 1.90680 A30 1.89768 0.00000 0.00000 0.00000 0.00001 1.89769 A31 1.89243 0.00003 0.00004 0.00004 0.00008 1.89251 A32 1.76983 0.00002 0.00004 0.00003 0.00007 1.76990 A33 1.96036 -0.00006 0.00001 -0.00020 -0.00019 1.96017 D1 -1.02206 0.00000 0.00000 0.00003 0.00002 -1.02203 D2 1.10007 0.00000 -0.00003 0.00001 -0.00002 1.10005 D3 -3.11413 -0.00001 -0.00004 -0.00001 -0.00004 -3.11417 D4 -3.11546 0.00001 0.00000 0.00004 0.00004 -3.11542 D5 -0.99333 0.00000 -0.00003 0.00003 0.00000 -0.99333 D6 1.07566 -0.00001 -0.00003 0.00001 -0.00003 1.07563 D7 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D8 -3.09250 0.00000 -0.00003 -0.00002 -0.00004 -3.09254 D9 -1.02351 -0.00001 -0.00003 -0.00004 -0.00007 -1.02358 D10 1.03819 0.00000 -0.00002 -0.00012 -0.00014 1.03805 D11 -0.99212 0.00000 -0.00002 -0.00012 -0.00014 -0.99226 D12 -3.07133 0.00000 -0.00004 -0.00017 -0.00021 -3.07154 D13 -3.11552 0.00000 -0.00004 -0.00007 -0.00011 -3.11563 D14 1.13736 0.00000 -0.00005 -0.00006 -0.00011 1.13725 D15 -0.94185 0.00000 -0.00006 -0.00012 -0.00018 -0.94203 D16 -1.08914 -0.00001 -0.00003 -0.00019 -0.00022 -1.08936 D17 -3.11945 -0.00001 -0.00003 -0.00019 -0.00022 -3.11967 D18 1.08452 -0.00001 -0.00005 -0.00024 -0.00029 1.08423 D19 1.12915 0.00001 0.00011 0.00025 0.00036 1.12950 D20 -0.98207 0.00000 0.00008 0.00018 0.00026 -0.98181 D21 -3.02186 0.00001 0.00008 0.00034 0.00042 -3.02144 D22 0.63985 0.00000 0.00017 -0.00061 -0.00044 0.63941 D23 -1.57640 0.00000 0.00019 -0.00056 -0.00037 -1.57677 D24 2.65012 0.00000 0.00021 -0.00059 -0.00039 2.64974 D25 2.80846 -0.00001 0.00015 -0.00070 -0.00055 2.80791 D26 0.59221 -0.00001 0.00017 -0.00065 -0.00048 0.59173 D27 -1.46445 0.00000 0.00018 -0.00068 -0.00050 -1.46495 D28 -1.42574 0.00000 0.00015 -0.00064 -0.00048 -1.42622 D29 2.64120 0.00000 0.00017 -0.00058 -0.00041 2.64079 D30 0.58454 0.00000 0.00019 -0.00062 -0.00043 0.58411 D31 1.04927 0.00000 0.00000 -0.00020 -0.00020 1.04907 D32 -1.02744 0.00000 0.00000 -0.00018 -0.00018 -1.02762 D33 -3.13014 0.00000 0.00000 -0.00022 -0.00022 -3.13036 D34 -1.15557 0.00000 0.00001 -0.00014 -0.00013 -1.15570 D35 3.05090 0.00000 0.00001 -0.00012 -0.00011 3.05080 D36 0.94820 0.00000 0.00001 -0.00016 -0.00015 0.94805 D37 -3.13536 0.00000 0.00000 -0.00021 -0.00021 -3.13557 D38 1.07111 0.00000 0.00000 -0.00019 -0.00018 1.07093 D39 -1.03159 -0.00001 0.00000 -0.00022 -0.00023 -1.03182 D40 -1.17560 0.00000 -0.00004 0.00036 0.00032 -1.17528 D41 0.88750 0.00000 -0.00002 0.00037 0.00035 0.88785 D42 2.94063 0.00001 -0.00003 0.00041 0.00039 2.94102 D43 1.87208 0.00001 0.00029 0.00027 0.00056 1.87264 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-3.573843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4272 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.09 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5234 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0915 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5112 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4649 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0872 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4234 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2985 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7145 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4718 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0388 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7262 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3072 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5311 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9195 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.0436 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.6101 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.1845 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0477 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.8758 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.678 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.4769 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.5531 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.7555 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.224 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.8625 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.0763 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.2852 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.263 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.3618 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3072 -DE/DX = 0.0 ! ! A24 A(12,10,19) 104.9327 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3694 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.2696 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8753 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2985 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2502 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.729 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.4284 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4036 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3203 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -58.5596 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.0292 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.4265 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.5025 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.9137 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.6306 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.224 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.1872 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.6429 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 59.4841 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -56.8442 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -175.9742 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.506 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 65.1657 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.9643 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -62.403 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -178.7313 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 62.1387 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 64.6954 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -56.2684 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.1399 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 36.6606 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -90.3211 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 151.8409 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 160.9128 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 33.9311 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -83.9069 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -81.6886 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 151.3297 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 33.4917 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.1188 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -58.8679 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -179.3439 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -66.2095 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 174.8038 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 54.3277 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -179.6432 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 61.3701 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -59.1059 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -67.3568 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 50.8501 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 168.4857 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 107.2624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.598672 -2.620484 0.243718 2 6 0 2.012890 -1.636844 0.464949 3 1 0 2.081070 -1.521262 1.546978 4 1 0 3.014128 -1.582060 0.044220 5 6 0 1.127918 -0.555465 -0.125273 6 1 0 1.042256 -0.693400 -1.209432 7 6 0 -0.263774 -0.557060 0.490569 8 1 0 -0.189410 -0.393530 1.567929 9 1 0 -0.670305 -1.556110 0.333279 10 6 0 -1.231124 0.443871 -0.128500 11 1 0 -1.059438 0.514840 -1.204029 12 6 0 -1.247700 1.809902 0.517613 13 1 0 -0.257896 2.254125 0.447187 14 1 0 -1.510851 1.725721 1.572220 15 1 0 -1.969423 2.461864 0.028160 16 8 0 1.659258 0.747285 0.114074 17 8 0 2.897497 0.862398 -0.578379 18 1 0 2.657156 1.450167 -1.301600 19 8 0 -2.600575 -0.056964 0.012312 20 8 0 -2.812609 -1.120474 -0.701914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089985 0.000000 3 H 1.771859 1.090319 0.000000 4 H 1.766817 1.087425 1.769909 0.000000 5 C 2.149899 1.516878 2.153529 2.154162 0.000000 6 H 2.476872 2.153083 3.059785 2.499928 1.096250 7 C 2.790584 2.519879 2.746631 3.463307 1.521864 8 H 3.148030 2.759079 2.535211 3.741249 2.151396 9 H 2.507822 2.687637 3.007381 3.695846 2.108356 10 C 4.187668 3.899383 4.199952 4.707058 2.561984 11 H 4.357956 4.105415 4.645056 4.748585 2.663418 12 C 5.273061 4.744922 4.820472 5.467421 3.413477 13 H 5.220159 4.505155 4.575352 5.058146 3.184649 14 H 5.506682 4.994962 4.842048 5.809616 3.879226 15 H 6.213536 5.731406 5.880356 6.417894 4.326816 16 O 3.370808 2.435619 2.716145 2.695626 1.427154 17 O 3.807002 2.849083 3.296291 2.525194 2.312370 18 H 4.480914 3.614611 4.156400 3.336624 2.782961 19 O 4.925328 4.897444 5.139763 5.818232 3.764185 20 O 4.754329 4.991357 5.400577 5.892422 4.022374 6 7 8 9 10 6 H 0.000000 7 C 2.148093 0.000000 8 H 3.052974 1.092235 0.000000 9 H 2.461116 1.090004 1.762728 0.000000 10 C 2.762255 1.523441 2.159694 2.127835 0.000000 11 H 2.424251 2.157246 3.043983 2.608367 1.091455 12 C 3.806981 2.563464 2.660499 3.420146 1.511217 13 H 3.622524 2.811525 2.875905 3.834181 2.134387 14 H 4.484205 2.817137 2.497489 3.607202 2.147984 15 H 4.534042 3.498137 3.700353 4.233783 2.154513 16 O 2.051325 2.353957 2.613948 3.283373 2.916369 17 O 2.502130 3.626451 3.963961 4.405623 4.174095 18 H 2.685382 3.971481 4.442561 4.773104 4.184198 19 O 3.894602 2.437101 2.889106 2.465035 1.464943 20 O 3.911514 2.869844 3.544264 2.418857 2.297187 11 12 13 14 15 11 H 0.000000 12 C 2.162563 0.000000 13 H 2.528654 1.087201 0.000000 14 H 3.062281 1.090197 1.764881 0.000000 15 H 2.477350 1.088808 1.774278 1.770965 0.000000 16 O 3.030302 3.121282 2.461099 3.623964 4.014285 17 O 4.021140 4.391085 3.597943 4.980355 5.158788 18 H 3.833722 4.322829 3.493155 5.070212 4.919047 19 O 2.044883 2.360251 3.319396 2.607446 2.596748 20 O 2.449485 3.538825 4.385761 3.868732 3.751948 16 17 18 19 20 16 O 0.000000 17 O 1.423369 0.000000 18 H 1.869218 0.962436 0.000000 19 O 4.336282 5.605616 5.625081 0.000000 20 O 4.914463 6.045854 6.073396 1.298511 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 1.591637 -2.629362 0.244802 2 6 0 2.009334 -1.645299 0.457446 3 1 0 2.085641 -1.523757 1.538279 4 1 0 3.007573 -1.594834 0.029118 5 6 0 1.122132 -0.565542 -0.132398 6 1 0 1.028286 -0.709415 -1.215107 7 6 0 -0.265022 -0.560959 0.493583 8 1 0 -0.182472 -0.391509 1.569431 9 1 0 -0.674593 -1.560087 0.344910 10 6 0 -1.234962 0.438349 -0.124051 11 1 0 -1.071008 0.502925 -1.201187 12 6 0 -1.244213 1.808027 0.514442 13 1 0 -0.254106 2.249919 0.434286 14 1 0 -1.499808 1.730301 1.571400 15 1 0 -1.968251 2.458626 0.026596 16 8 0 1.657688 0.737499 0.095704 17 8 0 2.891050 0.846301 -0.606407 18 1 0 2.646549 1.430453 -1.331162 19 8 0 -2.604298 -0.059019 0.029579 20 8 0 -2.823573 -1.126120 -0.677064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6917337 0.8679296 0.7214391 ********************************************************************** 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 -- -19.37264 -19.32269 -19.32206 -19.32010 -10.36044 Alpha occ. eigenvalues -- -10.35540 -10.30249 -10.28802 -10.28090 -1.30856 Alpha occ. eigenvalues -- -1.24712 -1.03309 -0.99228 -0.89205 -0.85108 Alpha occ. eigenvalues -- -0.80389 -0.71946 -0.69744 -0.63479 -0.62362 Alpha occ. eigenvalues -- -0.60722 -0.59752 -0.57771 -0.55202 -0.52660 Alpha occ. eigenvalues -- -0.51908 -0.49584 -0.48897 -0.48683 -0.47274 Alpha occ. eigenvalues -- -0.44995 -0.44563 -0.43228 -0.39744 -0.36980 Alpha occ. eigenvalues -- -0.36769 -0.36232 Alpha virt. eigenvalues -- 0.02608 0.03557 0.03676 0.04367 0.05200 Alpha virt. eigenvalues -- 0.05524 0.05716 0.06394 0.07511 0.07760 Alpha virt. eigenvalues -- 0.07919 0.09697 0.09878 0.10182 0.11511 Alpha virt. eigenvalues -- 0.11646 0.12059 0.12304 0.13094 0.13305 Alpha virt. eigenvalues -- 0.13742 0.13873 0.14410 0.14837 0.15211 Alpha virt. eigenvalues -- 0.15336 0.15846 0.16442 0.16531 0.17634 Alpha virt. eigenvalues -- 0.18420 0.18676 0.19099 0.19743 0.20737 Alpha virt. eigenvalues -- 0.21104 0.22029 0.22526 0.22762 0.23018 Alpha virt. eigenvalues -- 0.23349 0.23793 0.24630 0.24804 0.25551 Alpha virt. eigenvalues -- 0.26028 0.26240 0.26512 0.27038 0.27647 Alpha virt. eigenvalues -- 0.28510 0.28628 0.29638 0.29835 0.30320 Alpha virt. eigenvalues -- 0.30634 0.30825 0.32253 0.32324 0.32541 Alpha virt. eigenvalues -- 0.33808 0.33985 0.34683 0.34769 0.35471 Alpha virt. eigenvalues -- 0.35758 0.36571 0.36959 0.37661 0.38364 Alpha virt. eigenvalues -- 0.38667 0.39176 0.39565 0.40085 0.40427 Alpha virt. eigenvalues -- 0.41064 0.41560 0.41992 0.42307 0.42352 Alpha virt. eigenvalues -- 0.43084 0.43577 0.43945 0.44203 0.44419 Alpha virt. eigenvalues -- 0.45067 0.45368 0.45905 0.46319 0.46721 Alpha virt. eigenvalues -- 0.47093 0.47609 0.48866 0.49467 0.49676 Alpha virt. eigenvalues -- 0.50771 0.51200 0.51666 0.52244 0.52596 Alpha virt. eigenvalues -- 0.52991 0.54134 0.54303 0.54398 0.55505 Alpha virt. eigenvalues -- 0.56092 0.56547 0.57701 0.58170 0.58482 Alpha virt. eigenvalues -- 0.58926 0.59806 0.60408 0.60631 0.61410 Alpha virt. eigenvalues -- 0.62339 0.62766 0.63623 0.63768 0.64940 Alpha virt. eigenvalues -- 0.66132 0.66513 0.66977 0.68491 0.70055 Alpha virt. eigenvalues -- 0.70214 0.71496 0.72580 0.72989 0.73788 Alpha virt. eigenvalues -- 0.74265 0.74756 0.74876 0.75768 0.76804 Alpha virt. eigenvalues -- 0.77087 0.77536 0.77874 0.78870 0.79453 Alpha virt. eigenvalues -- 0.79576 0.80706 0.81541 0.81736 0.82339 Alpha virt. eigenvalues -- 0.83169 0.83833 0.84191 0.84896 0.85527 Alpha virt. eigenvalues -- 0.86009 0.86868 0.87103 0.87969 0.88542 Alpha virt. eigenvalues -- 0.88692 0.89499 0.90473 0.90956 0.91926 Alpha virt. eigenvalues -- 0.92286 0.92678 0.93542 0.94238 0.95172 Alpha virt. eigenvalues -- 0.95689 0.95993 0.96547 0.97314 0.97681 Alpha virt. eigenvalues -- 0.98279 0.98904 0.99524 1.00360 1.00732 Alpha virt. eigenvalues -- 1.01222 1.01281 1.02137 1.03098 1.03354 Alpha virt. eigenvalues -- 1.04203 1.04623 1.05342 1.06514 1.07116 Alpha virt. eigenvalues -- 1.07328 1.08133 1.09019 1.10110 1.10743 Alpha virt. eigenvalues -- 1.11193 1.12102 1.12631 1.13552 1.14104 Alpha virt. eigenvalues -- 1.15824 1.15956 1.16747 1.17617 1.17826 Alpha virt. eigenvalues -- 1.18483 1.19627 1.19816 1.20602 1.22040 Alpha virt. eigenvalues -- 1.22325 1.22757 1.23995 1.25385 1.25590 Alpha virt. eigenvalues -- 1.25619 1.26821 1.27471 1.28285 1.29833 Alpha virt. eigenvalues -- 1.30448 1.32058 1.32482 1.33079 1.33545 Alpha virt. eigenvalues -- 1.35081 1.36227 1.36748 1.37185 1.37652 Alpha virt. eigenvalues -- 1.38027 1.39019 1.40353 1.41571 1.42096 Alpha virt. eigenvalues -- 1.43078 1.43798 1.44991 1.45602 1.46512 Alpha virt. eigenvalues -- 1.47064 1.48299 1.48744 1.49068 1.50019 Alpha virt. eigenvalues -- 1.50777 1.51298 1.51821 1.53340 1.53587 Alpha virt. eigenvalues -- 1.54407 1.54830 1.55940 1.56252 1.56707 Alpha virt. eigenvalues -- 1.57911 1.58747 1.59499 1.59880 1.60789 Alpha virt. eigenvalues -- 1.61423 1.61950 1.62520 1.62666 1.63552 Alpha virt. eigenvalues -- 1.64727 1.65705 1.67043 1.67811 1.67919 Alpha virt. eigenvalues -- 1.69298 1.69593 1.70485 1.71246 1.71416 Alpha virt. eigenvalues -- 1.72275 1.73140 1.73918 1.74463 1.75504 Alpha virt. eigenvalues -- 1.76892 1.77228 1.78290 1.78849 1.79659 Alpha virt. eigenvalues -- 1.81798 1.82386 1.82715 1.83910 1.84389 Alpha virt. eigenvalues -- 1.84996 1.86978 1.87645 1.88012 1.89645 Alpha virt. eigenvalues -- 1.90967 1.91253 1.92026 1.93670 1.94524 Alpha virt. eigenvalues -- 1.94655 1.96287 1.97789 1.98648 2.00252 Alpha virt. eigenvalues -- 2.00653 2.01547 2.01796 2.04030 2.06345 Alpha virt. eigenvalues -- 2.07245 2.07988 2.08136 2.09405 2.09738 Alpha virt. eigenvalues -- 2.10491 2.11562 2.12300 2.13371 2.14373 Alpha virt. eigenvalues -- 2.14575 2.16278 2.16772 2.18002 2.18623 Alpha virt. eigenvalues -- 2.20163 2.21023 2.22376 2.23993 2.24486 Alpha virt. eigenvalues -- 2.25708 2.27060 2.27726 2.28544 2.29402 Alpha virt. eigenvalues -- 2.30778 2.31505 2.32871 2.33705 2.34249 Alpha virt. eigenvalues -- 2.35769 2.38955 2.40025 2.40632 2.42054 Alpha virt. eigenvalues -- 2.42316 2.44164 2.45528 2.46434 2.49040 Alpha virt. eigenvalues -- 2.50409 2.51682 2.52649 2.54647 2.54820 Alpha virt. eigenvalues -- 2.56583 2.59153 2.60176 2.61569 2.63782 Alpha virt. eigenvalues -- 2.66100 2.66941 2.68680 2.70664 2.71938 Alpha virt. eigenvalues -- 2.72761 2.73002 2.77284 2.78484 2.78770 Alpha virt. eigenvalues -- 2.81578 2.84737 2.85838 2.86025 2.87072 Alpha virt. eigenvalues -- 2.88682 2.92797 2.93908 2.97927 2.99336 Alpha virt. eigenvalues -- 3.00724 3.01950 3.03431 3.05407 3.07294 Alpha virt. eigenvalues -- 3.12311 3.13832 3.15273 3.16664 3.20163 Alpha virt. eigenvalues -- 3.22251 3.24216 3.25326 3.26370 3.27078 Alpha virt. eigenvalues -- 3.28395 3.30135 3.30262 3.31867 3.32761 Alpha virt. eigenvalues -- 3.33890 3.36912 3.38172 3.39467 3.41867 Alpha virt. eigenvalues -- 3.42946 3.43458 3.45458 3.46785 3.48453 Alpha virt. eigenvalues -- 3.48859 3.50422 3.53002 3.53590 3.54176 Alpha virt. eigenvalues -- 3.55365 3.57483 3.57990 3.59361 3.60479 Alpha virt. eigenvalues -- 3.62039 3.62945 3.63804 3.65458 3.65701 Alpha virt. eigenvalues -- 3.68438 3.70330 3.70976 3.71511 3.73217 Alpha virt. eigenvalues -- 3.74494 3.74741 3.76979 3.77232 3.78288 Alpha virt. eigenvalues -- 3.80181 3.82312 3.82809 3.83798 3.84826 Alpha virt. eigenvalues -- 3.86442 3.90174 3.90529 3.92401 3.93393 Alpha virt. eigenvalues -- 3.95318 3.97795 3.98687 4.00381 4.01830 Alpha virt. eigenvalues -- 4.02046 4.04193 4.04746 4.05141 4.06472 Alpha virt. eigenvalues -- 4.07637 4.09187 4.10241 4.10790 4.11741 Alpha virt. eigenvalues -- 4.12533 4.12902 4.13802 4.16517 4.17598 Alpha virt. eigenvalues -- 4.18154 4.22319 4.23430 4.25190 4.26459 Alpha virt. eigenvalues -- 4.27514 4.29710 4.30533 4.31479 4.33856 Alpha virt. eigenvalues -- 4.36514 4.37377 4.38658 4.39411 4.41965 Alpha virt. eigenvalues -- 4.43815 4.45400 4.45766 4.49116 4.49689 Alpha virt. eigenvalues -- 4.52004 4.53194 4.53967 4.55799 4.56939 Alpha virt. eigenvalues -- 4.59292 4.59319 4.61787 4.61978 4.63678 Alpha virt. eigenvalues -- 4.65638 4.66663 4.68952 4.70115 4.72174 Alpha virt. eigenvalues -- 4.72766 4.73846 4.76015 4.77112 4.78361 Alpha virt. eigenvalues -- 4.80497 4.81789 4.82908 4.85103 4.86998 Alpha virt. eigenvalues -- 4.89405 4.89865 4.93604 4.95799 4.95925 Alpha virt. eigenvalues -- 4.98929 5.01581 5.01919 5.03691 5.04531 Alpha virt. eigenvalues -- 5.06296 5.07730 5.09723 5.11157 5.11520 Alpha virt. eigenvalues -- 5.12273 5.15030 5.16071 5.18574 5.19178 Alpha virt. eigenvalues -- 5.19761 5.22387 5.23280 5.25359 5.26844 Alpha virt. eigenvalues -- 5.27087 5.29211 5.30769 5.34246 5.34598 Alpha virt. eigenvalues -- 5.37556 5.40439 5.42626 5.43417 5.47367 Alpha virt. eigenvalues -- 5.48799 5.52934 5.54849 5.55058 5.59766 Alpha virt. eigenvalues -- 5.63909 5.64585 5.66640 5.68040 5.71371 Alpha virt. eigenvalues -- 5.78359 5.82504 5.84506 5.86331 5.90318 Alpha virt. eigenvalues -- 5.90577 5.92955 5.94871 5.96383 5.96658 Alpha virt. eigenvalues -- 5.99105 6.01213 6.02582 6.06600 6.11696 Alpha virt. eigenvalues -- 6.13692 6.20625 6.23053 6.24388 6.28493 Alpha virt. eigenvalues -- 6.30279 6.32457 6.36232 6.39960 6.43020 Alpha virt. eigenvalues -- 6.44791 6.47815 6.49270 6.51679 6.53479 Alpha virt. eigenvalues -- 6.56386 6.58169 6.58756 6.61451 6.64418 Alpha virt. eigenvalues -- 6.66548 6.67883 6.70543 6.71809 6.77429 Alpha virt. eigenvalues -- 6.78618 6.79677 6.82332 6.89662 6.91419 Alpha virt. eigenvalues -- 6.93396 6.95005 6.95144 6.99566 7.00503 Alpha virt. eigenvalues -- 7.04821 7.09602 7.12600 7.16688 7.19299 Alpha virt. eigenvalues -- 7.22109 7.25262 7.28019 7.28862 7.33999 Alpha virt. eigenvalues -- 7.35721 7.45862 7.47168 7.61631 7.74048 Alpha virt. eigenvalues -- 7.79537 7.82274 7.97677 8.21855 8.33109 Alpha virt. eigenvalues -- 8.37480 13.50164 14.87001 15.06886 15.60708 Alpha virt. eigenvalues -- 17.41246 17.69187 18.04338 18.37879 18.83155 Beta occ. eigenvalues -- -19.36367 -19.32269 -19.32011 -19.30536 -10.36079 Beta occ. eigenvalues -- -10.35540 -10.30225 -10.28801 -10.28089 -1.28006 Beta occ. eigenvalues -- -1.24712 -1.03280 -0.96730 -0.88480 -0.84085 Beta occ. eigenvalues -- -0.80318 -0.71544 -0.69390 -0.63456 -0.61011 Beta occ. eigenvalues -- -0.59536 -0.58441 -0.56782 -0.53022 -0.51931 Beta occ. eigenvalues -- -0.50234 -0.49571 -0.48566 -0.48377 -0.47037 Beta occ. eigenvalues -- -0.44782 -0.43236 -0.42744 -0.39683 -0.36756 Beta occ. eigenvalues -- -0.34879 Beta virt. eigenvalues -- -0.03287 0.02640 0.03579 0.03672 0.04424 Beta virt. eigenvalues -- 0.05219 0.05539 0.05780 0.06412 0.07586 Beta virt. eigenvalues -- 0.07849 0.07944 0.09754 0.09914 0.10201 Beta virt. eigenvalues -- 0.11515 0.11675 0.12087 0.12369 0.13137 Beta virt. eigenvalues -- 0.13333 0.13797 0.13902 0.14596 0.14852 Beta virt. eigenvalues -- 0.15261 0.15464 0.15910 0.16488 0.16594 Beta virt. eigenvalues -- 0.17674 0.18475 0.18738 0.19181 0.19785 Beta virt. eigenvalues -- 0.20924 0.21238 0.22173 0.22789 0.22934 Beta virt. eigenvalues -- 0.23054 0.23505 0.24006 0.24746 0.25000 Beta virt. eigenvalues -- 0.25757 0.26084 0.26446 0.26541 0.27250 Beta virt. eigenvalues -- 0.27702 0.28644 0.28685 0.29670 0.30084 Beta virt. eigenvalues -- 0.30409 0.30785 0.30856 0.32277 0.32332 Beta virt. eigenvalues -- 0.32558 0.33805 0.34004 0.34786 0.34819 Beta virt. eigenvalues -- 0.35516 0.35787 0.36582 0.36977 0.37668 Beta virt. eigenvalues -- 0.38396 0.38736 0.39223 0.39591 0.40103 Beta virt. eigenvalues -- 0.40430 0.41125 0.41587 0.42002 0.42320 Beta virt. eigenvalues -- 0.42387 0.43139 0.43577 0.43976 0.44220 Beta virt. eigenvalues -- 0.44470 0.45111 0.45401 0.45923 0.46339 Beta virt. eigenvalues -- 0.46729 0.47130 0.47671 0.48873 0.49485 Beta virt. eigenvalues -- 0.49728 0.50795 0.51212 0.51689 0.52277 Beta virt. eigenvalues -- 0.52630 0.53062 0.54169 0.54366 0.54424 Beta virt. eigenvalues -- 0.55543 0.56089 0.56580 0.57707 0.58186 Beta virt. eigenvalues -- 0.58500 0.58947 0.59851 0.60481 0.60679 Beta virt. eigenvalues -- 0.61500 0.62383 0.62815 0.63637 0.63813 Beta virt. eigenvalues -- 0.65038 0.66283 0.66572 0.67050 0.68567 Beta virt. eigenvalues -- 0.70090 0.70249 0.71604 0.72701 0.73013 Beta virt. eigenvalues -- 0.73826 0.74335 0.74871 0.74916 0.75800 Beta virt. eigenvalues -- 0.76945 0.77187 0.77564 0.78221 0.78935 Beta virt. eigenvalues -- 0.79509 0.79610 0.80723 0.81606 0.81861 Beta virt. eigenvalues -- 0.82456 0.83237 0.83889 0.84256 0.84937 Beta virt. eigenvalues -- 0.85597 0.86107 0.86972 0.87282 0.88064 Beta virt. eigenvalues -- 0.88638 0.88812 0.89543 0.90569 0.91075 Beta virt. eigenvalues -- 0.91994 0.92362 0.92718 0.93578 0.94296 Beta virt. eigenvalues -- 0.95248 0.95703 0.96014 0.96600 0.97401 Beta virt. eigenvalues -- 0.97730 0.98367 0.98993 0.99581 1.00498 Beta virt. eigenvalues -- 1.00828 1.01301 1.01363 1.02210 1.03197 Beta virt. eigenvalues -- 1.03385 1.04261 1.04648 1.05396 1.06576 Beta virt. eigenvalues -- 1.07296 1.07434 1.08288 1.09069 1.10162 Beta virt. eigenvalues -- 1.10759 1.11245 1.12175 1.12740 1.13618 Beta virt. eigenvalues -- 1.14179 1.15961 1.16042 1.16792 1.17627 Beta virt. eigenvalues -- 1.17873 1.18525 1.19700 1.19845 1.20708 Beta virt. eigenvalues -- 1.22052 1.22359 1.22798 1.24066 1.25397 Beta virt. eigenvalues -- 1.25617 1.25673 1.26876 1.27527 1.28302 Beta virt. eigenvalues -- 1.29846 1.30487 1.32154 1.32576 1.33155 Beta virt. eigenvalues -- 1.33592 1.35100 1.36328 1.36916 1.37317 Beta virt. eigenvalues -- 1.37739 1.38156 1.39107 1.40624 1.41662 Beta virt. eigenvalues -- 1.42146 1.43149 1.43841 1.45172 1.45662 Beta virt. eigenvalues -- 1.46558 1.47121 1.48370 1.48804 1.49100 Beta virt. eigenvalues -- 1.50072 1.50922 1.51424 1.51881 1.53379 Beta virt. eigenvalues -- 1.53640 1.54484 1.54861 1.56027 1.56412 Beta virt. eigenvalues -- 1.56828 1.57978 1.58774 1.59541 1.59938 Beta virt. eigenvalues -- 1.60837 1.61460 1.61983 1.62540 1.62715 Beta virt. eigenvalues -- 1.63587 1.64771 1.65765 1.67056 1.67837 Beta virt. eigenvalues -- 1.67985 1.69337 1.69673 1.70579 1.71337 Beta virt. eigenvalues -- 1.71456 1.72382 1.73168 1.74010 1.74516 Beta virt. eigenvalues -- 1.75589 1.76965 1.77278 1.78391 1.78920 Beta virt. eigenvalues -- 1.79750 1.81841 1.82431 1.82819 1.83958 Beta virt. eigenvalues -- 1.84465 1.85069 1.87055 1.87763 1.88071 Beta virt. eigenvalues -- 1.89712 1.91070 1.91368 1.92104 1.93708 Beta virt. eigenvalues -- 1.94646 1.94778 1.96509 1.98105 1.98854 Beta virt. eigenvalues -- 2.00415 2.01025 2.01760 2.01992 2.04076 Beta virt. eigenvalues -- 2.06497 2.07933 2.08103 2.08448 2.09734 Beta virt. eigenvalues -- 2.09799 2.10594 2.11693 2.12922 2.13917 Beta virt. eigenvalues -- 2.14492 2.14687 2.16470 2.17343 2.18469 Beta virt. eigenvalues -- 2.18666 2.20595 2.21353 2.22558 2.24461 Beta virt. eigenvalues -- 2.24645 2.26615 2.27608 2.27882 2.29001 Beta virt. eigenvalues -- 2.29649 2.30977 2.31901 2.33039 2.33991 Beta virt. eigenvalues -- 2.34352 2.35997 2.39479 2.40129 2.40804 Beta virt. eigenvalues -- 2.42175 2.42468 2.44261 2.45728 2.46791 Beta virt. eigenvalues -- 2.49297 2.50597 2.51921 2.52927 2.54744 Beta virt. eigenvalues -- 2.55132 2.56819 2.59245 2.60493 2.61841 Beta virt. eigenvalues -- 2.63842 2.66443 2.67211 2.69042 2.70699 Beta virt. eigenvalues -- 2.72256 2.73090 2.73148 2.77594 2.78750 Beta virt. eigenvalues -- 2.78863 2.81698 2.85101 2.85972 2.86255 Beta virt. eigenvalues -- 2.87305 2.89073 2.92932 2.94017 2.98274 Beta virt. eigenvalues -- 2.99538 3.00894 3.02242 3.03605 3.05724 Beta virt. eigenvalues -- 3.07747 3.12447 3.13905 3.15325 3.16889 Beta virt. eigenvalues -- 3.20407 3.22333 3.24438 3.25371 3.26551 Beta virt. eigenvalues -- 3.27301 3.29069 3.30220 3.30998 3.31996 Beta virt. eigenvalues -- 3.33051 3.33950 3.37157 3.38262 3.39630 Beta virt. eigenvalues -- 3.42102 3.43018 3.43476 3.45559 3.46896 Beta virt. eigenvalues -- 3.48494 3.48889 3.50435 3.53269 3.53658 Beta virt. eigenvalues -- 3.54226 3.55460 3.57575 3.58008 3.59433 Beta virt. eigenvalues -- 3.60542 3.62065 3.62984 3.63844 3.65518 Beta virt. eigenvalues -- 3.65733 3.68455 3.70367 3.71033 3.71542 Beta virt. eigenvalues -- 3.73310 3.74534 3.74761 3.76997 3.77302 Beta virt. eigenvalues -- 3.78361 3.80238 3.82349 3.82881 3.83818 Beta virt. eigenvalues -- 3.84848 3.86553 3.90248 3.90602 3.92447 Beta virt. eigenvalues -- 3.93495 3.95419 3.97912 3.98883 4.00516 Beta virt. eigenvalues -- 4.01855 4.02128 4.04227 4.04860 4.05305 Beta virt. eigenvalues -- 4.06488 4.07663 4.09205 4.10347 4.10816 Beta virt. eigenvalues -- 4.11772 4.12584 4.12994 4.13829 4.16543 Beta virt. eigenvalues -- 4.17706 4.18371 4.22484 4.23564 4.25570 Beta virt. eigenvalues -- 4.26684 4.27661 4.30077 4.30644 4.31591 Beta virt. eigenvalues -- 4.34619 4.36571 4.37850 4.38727 4.39768 Beta virt. eigenvalues -- 4.42240 4.43872 4.45676 4.46062 4.49363 Beta virt. eigenvalues -- 4.49921 4.52222 4.53540 4.54782 4.55862 Beta virt. eigenvalues -- 4.57019 4.59361 4.59825 4.61958 4.62074 Beta virt. eigenvalues -- 4.63736 4.66010 4.66760 4.69174 4.70255 Beta virt. eigenvalues -- 4.72332 4.73509 4.74064 4.76102 4.77257 Beta virt. eigenvalues -- 4.78952 4.80597 4.82224 4.83080 4.85747 Beta virt. eigenvalues -- 4.87081 4.89504 4.89935 4.93646 4.95923 Beta virt. eigenvalues -- 4.96061 4.99001 5.01621 5.02077 5.03750 Beta virt. eigenvalues -- 5.04608 5.06372 5.07779 5.09755 5.11208 Beta virt. eigenvalues -- 5.11589 5.12322 5.15094 5.16143 5.18659 Beta virt. eigenvalues -- 5.19256 5.19788 5.22408 5.23303 5.25379 Beta virt. eigenvalues -- 5.26877 5.27107 5.29288 5.30785 5.34307 Beta virt. eigenvalues -- 5.34640 5.37632 5.40510 5.42649 5.43450 Beta virt. eigenvalues -- 5.47394 5.48925 5.53004 5.54905 5.55125 Beta virt. eigenvalues -- 5.59846 5.63988 5.64739 5.66697 5.68095 Beta virt. eigenvalues -- 5.71495 5.78834 5.82754 5.84681 5.86524 Beta virt. eigenvalues -- 5.90514 5.91100 5.93453 5.95537 5.96701 Beta virt. eigenvalues -- 5.97568 5.99390 6.02096 6.02939 6.07238 Beta virt. eigenvalues -- 6.11846 6.13764 6.22907 6.25475 6.27098 Beta virt. eigenvalues -- 6.29162 6.30804 6.34180 6.36806 6.40179 Beta virt. eigenvalues -- 6.43309 6.44884 6.48658 6.50626 6.53553 Beta virt. eigenvalues -- 6.54633 6.56585 6.58242 6.58865 6.63384 Beta virt. eigenvalues -- 6.65859 6.67220 6.68780 6.71580 6.72364 Beta virt. eigenvalues -- 6.78542 6.82024 6.83240 6.84891 6.90493 Beta virt. eigenvalues -- 6.92034 6.93761 6.95145 6.98001 7.01243 Beta virt. eigenvalues -- 7.02618 7.05059 7.09662 7.12634 7.20173 Beta virt. eigenvalues -- 7.21434 7.22213 7.26080 7.28308 7.31552 Beta virt. eigenvalues -- 7.34107 7.37165 7.46310 7.49821 7.61655 Beta virt. eigenvalues -- 7.74054 7.80315 7.82501 7.98892 8.21867 Beta virt. eigenvalues -- 8.34120 8.37485 13.53038 14.87061 15.08246 Beta virt. eigenvalues -- 15.60740 17.41241 17.69187 18.04348 18.37873 Beta virt. eigenvalues -- 18.83171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372054 0.435263 -0.001213 -0.009272 -0.005989 -0.008576 2 C 0.435263 6.234928 0.399667 0.400302 -0.323492 -0.172526 3 H -0.001213 0.399667 0.407165 -0.007781 -0.032236 -0.015938 4 H -0.009272 0.400302 -0.007781 0.380231 -0.004160 -0.015747 5 C -0.005989 -0.323492 -0.032236 -0.004160 5.710831 0.414788 6 H -0.008576 -0.172526 -0.015938 -0.015747 0.414788 0.613475 7 C -0.020608 0.136095 0.011907 -0.005800 -0.257896 -0.084344 8 H -0.010540 -0.077370 -0.023420 -0.005095 -0.002973 0.035182 9 H -0.010942 0.022145 0.001914 0.005903 -0.028576 -0.034003 10 C 0.008878 -0.046961 0.001298 0.003888 0.095353 0.025972 11 H 0.001107 0.007650 0.000577 0.000107 0.022150 -0.013565 12 C -0.000100 0.009601 -0.000642 -0.000866 -0.066025 -0.007297 13 H -0.000201 -0.001616 -0.000533 -0.000527 -0.001521 0.001488 14 H 0.000196 0.002157 0.000309 0.000178 0.000809 -0.000911 15 H 0.000055 0.000715 -0.000031 0.000043 -0.005031 -0.000730 16 O -0.001313 0.088260 0.010680 -0.003379 -0.066122 -0.041853 17 O 0.006916 0.047707 0.005523 -0.018294 -0.175067 0.012226 18 H -0.001049 -0.015979 -0.000228 -0.001388 0.007563 0.026594 19 O -0.000470 -0.002710 -0.000692 -0.000427 -0.009720 -0.000429 20 O 0.000156 0.010908 0.000626 0.000231 -0.003348 -0.004061 7 8 9 10 11 12 1 H -0.020608 -0.010540 -0.010942 0.008878 0.001107 -0.000100 2 C 0.136095 -0.077370 0.022145 -0.046961 0.007650 0.009601 3 H 0.011907 -0.023420 0.001914 0.001298 0.000577 -0.000642 4 H -0.005800 -0.005095 0.005903 0.003888 0.000107 -0.000866 5 C -0.257896 -0.002973 -0.028576 0.095353 0.022150 -0.066025 6 H -0.084344 0.035182 -0.034003 0.025972 -0.013565 -0.007297 7 C 6.123253 0.302032 0.459390 -0.282827 -0.004929 0.087518 8 H 0.302032 0.593902 -0.022381 -0.058223 0.006370 -0.026214 9 H 0.459390 -0.022381 0.498276 -0.131091 0.000361 0.006316 10 C -0.282827 -0.058223 -0.131091 6.086729 0.286018 -0.177264 11 H -0.004929 0.006370 0.000361 0.286018 0.505961 -0.072249 12 C 0.087518 -0.026214 0.006316 -0.177264 -0.072249 6.093248 13 H -0.000454 0.011371 0.003300 -0.013697 0.020917 0.296340 14 H -0.026201 -0.024620 -0.002100 -0.002995 -0.017532 0.415102 15 H -0.000913 -0.004816 -0.003435 -0.017583 -0.036272 0.437707 16 O 0.022570 -0.012364 0.000413 -0.019132 0.003848 -0.013420 17 O -0.010842 -0.005718 -0.002067 0.013383 -0.001582 0.005138 18 H 0.005348 0.000661 -0.000222 -0.002348 -0.001583 0.000441 19 O 0.057288 0.009694 0.038836 -0.154544 -0.083153 0.041614 20 O 0.069803 -0.003584 -0.060542 -0.086643 0.027931 -0.008314 13 14 15 16 17 18 1 H -0.000201 0.000196 0.000055 -0.001313 0.006916 -0.001049 2 C -0.001616 0.002157 0.000715 0.088260 0.047707 -0.015979 3 H -0.000533 0.000309 -0.000031 0.010680 0.005523 -0.000228 4 H -0.000527 0.000178 0.000043 -0.003379 -0.018294 -0.001388 5 C -0.001521 0.000809 -0.005031 -0.066122 -0.175067 0.007563 6 H 0.001488 -0.000911 -0.000730 -0.041853 0.012226 0.026594 7 C -0.000454 -0.026201 -0.000913 0.022570 -0.010842 0.005348 8 H 0.011371 -0.024620 -0.004816 -0.012364 -0.005718 0.000661 9 H 0.003300 -0.002100 -0.003435 0.000413 -0.002067 -0.000222 10 C -0.013697 -0.002995 -0.017583 -0.019132 0.013383 -0.002348 11 H 0.020917 -0.017532 -0.036272 0.003848 -0.001582 -0.001583 12 C 0.296340 0.415102 0.437707 -0.013420 0.005138 0.000441 13 H 0.358760 -0.025726 -0.042322 0.009242 -0.002719 -0.000775 14 H -0.025726 0.399461 0.031880 0.001401 0.000487 -0.000260 15 H -0.042322 0.031880 0.412825 -0.003507 0.000362 0.000082 16 O 0.009242 0.001401 -0.003507 8.621774 -0.192197 0.027913 17 O -0.002719 0.000487 0.000362 -0.192197 8.453413 0.195178 18 H -0.000775 -0.000260 0.000082 0.027913 0.195178 0.590406 19 O -0.002865 0.013892 0.031952 0.004765 -0.000077 0.000016 20 O -0.001036 -0.003753 -0.003226 -0.000020 -0.000444 0.000009 19 20 1 H -0.000470 0.000156 2 C -0.002710 0.010908 3 H -0.000692 0.000626 4 H -0.000427 0.000231 5 C -0.009720 -0.003348 6 H -0.000429 -0.004061 7 C 0.057288 0.069803 8 H 0.009694 -0.003584 9 H 0.038836 -0.060542 10 C -0.154544 -0.086643 11 H -0.083153 0.027931 12 C 0.041614 -0.008314 13 H -0.002865 -0.001036 14 H 0.013892 -0.003753 15 H 0.031952 -0.003226 16 O 0.004765 -0.000020 17 O -0.000077 -0.000444 18 H 0.000016 0.000009 19 O 8.605722 -0.290501 20 O -0.290501 8.743351 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000784 -0.000034 0.000479 -0.000796 0.000680 0.000214 2 C -0.000034 0.002827 0.001457 -0.000449 0.000321 0.005793 3 H 0.000479 0.001457 0.000453 0.000019 0.001151 0.001792 4 H -0.000796 -0.000449 0.000019 0.000553 -0.001604 -0.001638 5 C 0.000680 0.000321 0.001151 -0.001604 -0.004551 -0.006674 6 H 0.000214 0.005793 0.001792 -0.001638 -0.006674 0.013773 7 C -0.000585 0.001816 -0.001412 0.002873 0.004170 0.004093 8 H -0.000443 -0.001982 -0.001531 0.000634 0.002478 -0.001699 9 H -0.000364 -0.006045 -0.001608 0.000311 0.002937 -0.006679 10 C -0.000165 -0.001116 0.000359 -0.000466 -0.004952 -0.004610 11 H -0.000014 -0.000369 0.000087 -0.000152 -0.000866 -0.000641 12 C 0.000219 0.000183 -0.000265 0.000138 0.001993 -0.000336 13 H -0.000081 -0.000501 -0.000072 0.000020 0.000286 -0.000393 14 H 0.000076 0.000269 0.000029 -0.000017 0.000419 0.000095 15 H 0.000058 0.000341 -0.000011 0.000024 -0.000370 0.000131 16 O -0.000206 -0.002717 -0.001105 0.001032 0.002416 -0.004787 17 O 0.000009 0.000498 0.000145 -0.000080 -0.000335 0.000645 18 H 0.000006 0.000039 -0.000001 0.000013 0.000022 0.000168 19 O -0.000168 -0.001197 -0.000204 0.000040 0.000892 -0.000781 20 O 0.000163 0.000851 0.000103 0.000029 0.001206 0.001221 7 8 9 10 11 12 1 H -0.000585 -0.000443 -0.000364 -0.000165 -0.000014 0.000219 2 C 0.001816 -0.001982 -0.006045 -0.001116 -0.000369 0.000183 3 H -0.001412 -0.001531 -0.001608 0.000359 0.000087 -0.000265 4 H 0.002873 0.000634 0.000311 -0.000466 -0.000152 0.000138 5 C 0.004170 0.002478 0.002937 -0.004952 -0.000866 0.001993 6 H 0.004093 -0.001699 -0.006679 -0.004610 -0.000641 -0.000336 7 C 0.031612 -0.005317 -0.021668 0.004345 -0.003492 -0.000922 8 H -0.005317 0.003291 0.003933 0.001203 0.000563 -0.001841 9 H -0.021668 0.003933 0.018868 0.007984 0.002497 -0.000967 10 C 0.004345 0.001203 0.007984 -0.004835 0.009268 -0.006871 11 H -0.003492 0.000563 0.002497 0.009268 0.008807 -0.005679 12 C -0.000922 -0.001841 -0.000967 -0.006871 -0.005679 0.011446 13 H -0.002245 -0.000125 0.000778 0.005361 0.000101 -0.004914 14 H 0.001258 -0.000234 -0.000360 -0.001918 0.000420 0.001272 15 H 0.001443 -0.000045 -0.001162 -0.012710 -0.001154 0.006090 16 O -0.002707 0.000547 0.002123 0.003081 0.000099 0.000156 17 O 0.000253 -0.000113 -0.000153 -0.000414 0.000113 -0.000034 18 H -0.000067 -0.000026 -0.000036 -0.000084 0.000012 0.000012 19 O -0.004660 0.004008 0.010642 -0.026187 -0.007373 0.008563 20 O 0.009343 -0.002127 -0.018578 0.018720 0.000733 -0.002288 13 14 15 16 17 18 1 H -0.000081 0.000076 0.000058 -0.000206 0.000009 0.000006 2 C -0.000501 0.000269 0.000341 -0.002717 0.000498 0.000039 3 H -0.000072 0.000029 -0.000011 -0.001105 0.000145 -0.000001 4 H 0.000020 -0.000017 0.000024 0.001032 -0.000080 0.000013 5 C 0.000286 0.000419 -0.000370 0.002416 -0.000335 0.000022 6 H -0.000393 0.000095 0.000131 -0.004787 0.000645 0.000168 7 C -0.002245 0.001258 0.001443 -0.002707 0.000253 -0.000067 8 H -0.000125 -0.000234 -0.000045 0.000547 -0.000113 -0.000026 9 H 0.000778 -0.000360 -0.001162 0.002123 -0.000153 -0.000036 10 C 0.005361 -0.001918 -0.012710 0.003081 -0.000414 -0.000084 11 H 0.000101 0.000420 -0.001154 0.000099 0.000113 0.000012 12 C -0.004914 0.001272 0.006090 0.000156 -0.000034 0.000012 13 H -0.000114 0.002529 -0.001956 0.000031 -0.000072 -0.000011 14 H 0.002529 -0.003410 -0.001361 0.000063 -0.000001 0.000011 15 H -0.001956 -0.001361 0.008147 -0.000119 0.000008 0.000016 16 O 0.000031 0.000063 -0.000119 0.003219 -0.000511 -0.000146 17 O -0.000072 -0.000001 0.000008 -0.000511 -0.000184 0.000048 18 H -0.000011 0.000011 0.000016 -0.000146 0.000048 -0.000020 19 O 0.000102 -0.000880 0.004254 0.000018 -0.000031 0.000005 20 O 0.000126 0.000069 -0.000865 -0.000147 0.000041 -0.000007 19 20 1 H -0.000168 0.000163 2 C -0.001197 0.000851 3 H -0.000204 0.000103 4 H 0.000040 0.000029 5 C 0.000892 0.001206 6 H -0.000781 0.001221 7 C -0.004660 0.009343 8 H 0.004008 -0.002127 9 H 0.010642 -0.018578 10 C -0.026187 0.018720 11 H -0.007373 0.000733 12 C 0.008563 -0.002288 13 H 0.000102 0.000126 14 H -0.000880 0.000069 15 H 0.004254 -0.000865 16 O 0.000018 -0.000147 17 O -0.000031 0.000041 18 H 0.000005 -0.000007 19 O 0.468674 -0.163133 20 O -0.163133 0.857753 Mulliken charges and spin densities: 1 2 1 H 0.245646 -0.000167 2 C -1.154743 -0.000016 3 H 0.243047 -0.000133 4 H 0.281854 0.000485 5 C 0.730664 -0.000381 6 H 0.270255 -0.000312 7 C -0.580391 0.018128 8 H 0.318105 0.001174 9 H 0.258505 -0.007548 10 C 0.471787 -0.014006 11 H 0.347865 0.002959 12 C -1.020636 0.005955 13 H 0.392575 -0.001151 14 H 0.238225 -0.001669 15 H 0.202244 0.000760 16 O -0.437560 0.000339 17 O -0.331328 -0.000169 18 H 0.169622 -0.000045 19 O -0.258191 0.292584 20 O -0.387542 0.703214 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.384197 0.000169 5 C 1.000918 -0.000693 7 C -0.003781 0.011755 10 C 0.819651 -0.011047 12 C -0.187591 0.003894 16 O -0.437560 0.000339 17 O -0.161706 -0.000214 19 O -0.258191 0.292584 20 O -0.387542 0.703214 Electronic spatial extent (au): = 1574.4604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5485 Y= 1.0200 Z= -0.7523 Tot= 2.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5594 YY= -52.2606 ZZ= -51.4678 XY= -4.5151 XZ= -4.4803 YZ= -3.8435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4634 YY= 4.8353 ZZ= 5.6281 XY= -4.5151 XZ= -4.4803 YZ= -3.8435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7911 YYY= 6.8606 ZZZ= -7.2718 XYY= 5.4725 XXY= 11.9945 XXZ= -5.8282 XZZ= 5.4621 YZZ= 6.4498 YYZ= -5.3793 XYZ= -4.4807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1431.2649 YYYY= -468.6418 ZZZZ= -144.0932 XXXY= -9.6742 XXXZ= -29.2151 YYYX= 29.1854 YYYZ= -8.3443 ZZZX= -12.2222 ZZZY= -7.7956 XXYY= -290.5513 XXZZ= -225.1276 YYZZ= -101.7957 XXYZ= -26.5778 YYXZ= -15.7131 ZZXY= 16.8168 N-N= 4.925988234879D+02 E-N=-2.152062019723D+03 KE= 4.950184363870D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00921 0.00329 0.00307 2 C(13) 0.00048 0.53938 0.19246 0.17992 3 H(1) 0.00001 0.05356 0.01911 0.01787 4 H(1) 0.00015 0.65915 0.23520 0.21987 5 C(13) -0.00076 -0.85339 -0.30451 -0.28466 6 H(1) -0.00001 -0.05496 -0.01961 -0.01833 7 C(13) 0.00338 3.80042 1.35608 1.26768 8 H(1) -0.00024 -1.08748 -0.38804 -0.36274 9 H(1) -0.00051 -2.29612 -0.81931 -0.76590 10 C(13) -0.01033 -11.61282 -4.14374 -3.87362 11 H(1) 0.00373 16.66069 5.94495 5.55741 12 C(13) -0.00010 -0.11659 -0.04160 -0.03889 13 H(1) -0.00043 -1.90091 -0.67829 -0.63408 14 H(1) -0.00014 -0.62973 -0.22470 -0.21006 15 H(1) -0.00009 -0.38133 -0.13607 -0.12720 16 O(17) -0.00020 0.12342 0.04404 0.04117 17 O(17) -0.00007 0.04070 0.01452 0.01357 18 H(1) 0.00000 0.00625 0.00223 0.00208 19 O(17) 0.03963 -24.02272 -8.57190 -8.01312 20 O(17) 0.03937 -23.86504 -8.51564 -7.96052 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001923 -0.000599 -0.001324 2 Atom 0.002572 -0.001122 -0.001450 3 Atom 0.001520 -0.000975 -0.000545 4 Atom 0.001444 -0.000709 -0.000734 5 Atom 0.005620 -0.002983 -0.002638 6 Atom 0.004289 -0.002409 -0.001880 7 Atom 0.006224 0.007006 -0.013230 8 Atom 0.002897 -0.004198 0.001302 9 Atom 0.013502 -0.005976 -0.007525 10 Atom 0.012998 -0.001448 -0.011549 11 Atom 0.007994 -0.001330 -0.006663 12 Atom -0.001013 0.003499 -0.002486 13 Atom 0.000519 0.001528 -0.002047 14 Atom -0.002375 0.002502 -0.000127 15 Atom -0.003704 0.008122 -0.004418 16 Atom 0.002548 -0.000770 -0.001778 17 Atom 0.000808 -0.000347 -0.000461 18 Atom 0.001082 -0.000423 -0.000659 19 Atom -0.596344 -0.031771 0.628115 20 Atom -1.120446 -0.031993 1.152439 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001398 0.000489 -0.000166 2 Atom -0.001159 0.000729 -0.000170 3 Atom -0.000449 0.001074 -0.000188 4 Atom -0.000301 0.000106 -0.000040 5 Atom 0.000279 -0.000543 0.000097 6 Atom 0.000045 -0.001403 -0.000003 7 Atom -0.012901 0.008541 -0.006301 8 Atom 0.000280 0.005948 0.000362 9 Atom -0.005887 0.008764 -0.001170 10 Atom 0.010109 0.001160 0.002459 11 Atom 0.011462 -0.008323 -0.003835 12 Atom 0.006681 0.002962 0.003804 13 Atom 0.003487 0.000929 0.000936 14 Atom 0.003632 0.002930 0.005172 15 Atom 0.003310 0.000384 0.001327 16 Atom 0.001400 0.000136 0.000030 17 Atom 0.000323 0.000117 0.000062 18 Atom 0.000723 -0.000325 -0.000110 19 Atom -0.369788 0.520174 -1.111968 20 Atom -0.736035 0.966437 -1.991988 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.749 -0.267 -0.250 -0.2150 -0.1756 0.9607 1 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 0.3629 0.8989 0.2455 Bcc 0.0026 1.394 0.497 0.465 0.9067 -0.4014 0.1296 Baa -0.0016 -0.213 -0.076 -0.071 -0.2285 -0.2238 0.9475 2 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.2203 0.9361 0.2742 Bcc 0.0030 0.407 0.145 0.136 0.9483 -0.2714 0.1646 Baa -0.0011 -0.562 -0.201 -0.187 0.1711 0.9852 0.0020 3 H(1) Bbb -0.0010 -0.535 -0.191 -0.178 -0.3814 0.0644 0.9222 Bcc 0.0021 1.097 0.391 0.366 0.9084 -0.1586 0.3868 Baa -0.0008 -0.411 -0.147 -0.137 0.0758 0.7776 0.6241 4 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 -0.1235 -0.6138 0.7797 Bcc 0.0015 0.795 0.284 0.265 0.9894 -0.1362 0.0496 Baa -0.0030 -0.406 -0.145 -0.136 -0.0498 0.9511 -0.3049 5 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 0.0521 0.3073 0.9502 Bcc 0.0057 0.760 0.271 0.254 0.9974 0.0315 -0.0649 Baa -0.0024 -1.285 -0.459 -0.429 -0.0121 0.9996 -0.0256 6 H(1) Bbb -0.0022 -1.165 -0.416 -0.389 0.2115 0.0276 0.9770 Bcc 0.0046 2.450 0.874 0.817 0.9773 0.0064 -0.2118 Baa -0.0166 -2.223 -0.793 -0.741 -0.3069 0.0854 0.9479 7 C(13) Bbb -0.0060 -0.809 -0.289 -0.270 0.6656 0.7312 0.1497 Bcc 0.0226 3.031 1.082 1.011 0.6803 -0.6768 0.2813 Baa -0.0042 -2.261 -0.807 -0.754 0.1401 0.9668 -0.2136 8 H(1) Bbb -0.0039 -2.070 -0.738 -0.690 -0.6442 0.2528 0.7219 Bcc 0.0081 4.330 1.545 1.444 0.7519 0.0364 0.6582 Baa -0.0109 -5.827 -2.079 -1.944 -0.3785 -0.2390 0.8942 9 H(1) Bbb -0.0072 -3.850 -1.374 -1.284 0.1366 0.9411 0.3093 Bcc 0.0181 9.677 3.453 3.228 0.9155 -0.2392 0.3235 Baa -0.0122 -1.637 -0.584 -0.546 0.0703 -0.2848 0.9560 10 C(13) Bbb -0.0062 -0.826 -0.295 -0.276 -0.4609 0.8407 0.2843 Bcc 0.0184 2.463 0.879 0.822 0.8847 0.4606 0.0722 Baa -0.0109 -5.814 -2.075 -1.939 0.5482 -0.3529 0.7582 11 H(1) Bbb -0.0080 -4.278 -1.527 -1.427 -0.2698 0.7835 0.5598 Bcc 0.0189 10.092 3.601 3.366 0.7916 0.5115 -0.3343 Baa -0.0058 -0.782 -0.279 -0.261 0.8288 -0.5487 -0.1100 12 C(13) Bbb -0.0043 -0.578 -0.206 -0.193 -0.1125 -0.3559 0.9277 Bcc 0.0101 1.360 0.485 0.454 0.5482 0.7565 0.3567 Baa -0.0025 -1.352 -0.482 -0.451 0.7494 -0.5633 -0.3480 13 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 0.1515 -0.3658 0.9183 Bcc 0.0048 2.561 0.914 0.854 0.6446 0.7409 0.1888 Baa -0.0044 -2.346 -0.837 -0.782 0.8782 -0.1140 -0.4645 14 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 0.2718 -0.6802 0.6808 Bcc 0.0085 4.547 1.622 1.517 0.3936 0.7241 0.5663 Baa -0.0046 -2.454 -0.876 -0.819 0.7383 -0.1230 -0.6632 15 H(1) Bbb -0.0045 -2.415 -0.862 -0.806 0.6259 -0.2416 0.7416 Bcc 0.0091 4.869 1.737 1.624 0.2514 0.9626 0.1014 Baa -0.0018 0.129 0.046 0.043 -0.0392 0.0244 0.9989 16 O(17) Bbb -0.0013 0.093 0.033 0.031 -0.3420 0.9390 -0.0364 Bcc 0.0031 -0.222 -0.079 -0.074 0.9389 0.3431 0.0284 Baa -0.0005 0.035 0.013 0.012 0.0375 -0.4691 0.8823 17 O(17) Bbb -0.0004 0.030 0.011 0.010 -0.2675 0.8460 0.4612 Bcc 0.0009 -0.065 -0.023 -0.022 0.9628 0.2534 0.0938 Baa -0.0007 -0.391 -0.140 -0.131 0.3671 -0.6033 0.7080 18 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 -0.1622 0.7079 0.6874 Bcc 0.0014 0.763 0.272 0.254 0.9159 0.3672 -0.1620 Baa -0.8641 62.524 22.310 20.856 -0.1579 0.7646 0.6248 19 O(17) Bbb -0.7760 56.152 20.036 18.730 0.9486 0.2932 -0.1192 Bcc 1.6401 -118.676 -42.347 -39.586 0.2744 -0.5739 0.7716 Baa -1.5211 110.068 39.275 36.715 0.2543 0.8173 0.5170 20 O(17) Bbb -1.4757 106.777 38.101 35.617 0.9248 -0.0491 -0.3773 Bcc 2.9968 -216.845 -77.376 -72.332 0.2830 -0.5741 0.7683 --------------------------------------------------------------------------------- 1\1\GINC-NODE350\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.5986715 921,-2.6204842386,0.2437175321\C,2.0128901688,-1.6368442644,0.46494877 35\H,2.0810695947,-1.5212619514,1.546978098\H,3.0141284135,-1.58205969 58,0.0442197425\C,1.1279176177,-0.5554654755,-0.125273032\H,1.04225571 1,-0.6934002994,-1.2094318607\C,-0.2637743896,-0.5570598231,0.49056853 12\H,-0.18940965,-0.3935303568,1.5679285507\H,-0.6703051244,-1.5561100 196,0.3332793157\C,-1.2311241067,0.4438705888,-0.1284999899\H,-1.05943 82535,0.5148404833,-1.2040288273\C,-1.2477004174,1.8099017021,0.517613 3378\H,-0.2578961858,2.2541246059,0.447186738\H,-1.5108510159,1.725721 0743,1.572220197\H,-1.9694228642,2.4618642653,0.0281603827\O,1.6592575 139,0.7472848087,0.114074351\O,2.8974970058,0.8623981911,-0.578379376\ H,2.6571557311,1.4501668464,-1.3015996739\O,-2.6005747031,-0.056963785 4,0.0123122341\O,-2.8126086382,-1.1204736559,-0.7019140245\\Version=EM 64L-G09RevD.01\State=2-A\HF=-497.8650737\S2=0.754614\S2-1=0.\S2A=0.750 014\RMSD=8.858e-09\RMSF=1.527e-05\Dipole=0.6106043,0.4041291,-0.289259 6\Quadrupole=-7.7170206,3.61448,4.1025406,-3.3386615,-3.431174,-2.8915 749\PG=C01 [X(C5H11O4)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 2 days 5 hours 15 minutes 45.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:50:11 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-r028.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.5986715921,-2.6204842386,0.2437175321 C,0,2.0128901688,-1.6368442644,0.4649487735 H,0,2.0810695947,-1.5212619514,1.546978098 H,0,3.0141284135,-1.5820596958,0.0442197425 C,0,1.1279176177,-0.5554654755,-0.125273032 H,0,1.042255711,-0.6934002994,-1.2094318607 C,0,-0.2637743896,-0.5570598231,0.4905685312 H,0,-0.18940965,-0.3935303568,1.5679285507 H,0,-0.6703051244,-1.5561100196,0.3332793157 C,0,-1.2311241067,0.4438705888,-0.1284999899 H,0,-1.0594382535,0.5148404833,-1.2040288273 C,0,-1.2477004174,1.8099017021,0.5176133378 H,0,-0.2578961858,2.2541246059,0.447186738 H,0,-1.5108510159,1.7257210743,1.572220197 H,0,-1.9694228642,2.4618642653,0.0281603827 O,0,1.6592575139,0.7472848087,0.114074351 O,0,2.8974970058,0.8623981911,-0.578379376 H,0,2.6571557311,1.4501668464,-1.3015996739 O,0,-2.6005747031,-0.0569637854,0.0123122341 O,0,-2.8126086382,-1.1204736559,-0.7019140245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5169 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0963 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4272 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.09 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5234 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5112 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4649 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0872 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4234 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2985 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7145 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4718 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0388 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7262 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3072 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5311 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9195 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.0436 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.6101 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.1845 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0477 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.8758 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.678 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 106.4769 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.5531 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.7555 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.224 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.8625 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.0763 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.2852 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.263 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.3618 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.3072 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 104.9327 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.3694 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.2696 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.8753 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2985 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.2502 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.729 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.4284 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4036 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.3203 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.5596 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 63.0292 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.4265 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.5025 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.9137 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.6306 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.224 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.1872 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.6429 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 59.4841 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -56.8442 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -175.9742 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -178.506 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 65.1657 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -53.9643 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -62.403 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -178.7313 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 62.1387 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 64.6954 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -56.2684 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -173.1399 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 36.6606 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -90.3211 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 151.8409 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 160.9128 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 33.9311 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -83.9069 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -81.6886 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 151.3297 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 33.4917 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.1188 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -58.8679 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -179.3439 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -66.2095 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 174.8038 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 54.3277 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -179.6432 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 61.3701 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -59.1059 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -67.3568 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 50.8501 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 168.4857 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 107.2624 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 1.598672 -2.620484 0.243718 2 6 0 2.012890 -1.636844 0.464949 3 1 0 2.081070 -1.521262 1.546978 4 1 0 3.014128 -1.582060 0.044220 5 6 0 1.127918 -0.555465 -0.125273 6 1 0 1.042256 -0.693400 -1.209432 7 6 0 -0.263774 -0.557060 0.490569 8 1 0 -0.189410 -0.393530 1.567929 9 1 0 -0.670305 -1.556110 0.333279 10 6 0 -1.231124 0.443871 -0.128500 11 1 0 -1.059438 0.514840 -1.204029 12 6 0 -1.247700 1.809902 0.517613 13 1 0 -0.257896 2.254125 0.447187 14 1 0 -1.510851 1.725721 1.572220 15 1 0 -1.969423 2.461864 0.028160 16 8 0 1.659258 0.747285 0.114074 17 8 0 2.897497 0.862398 -0.578379 18 1 0 2.657156 1.450167 -1.301600 19 8 0 -2.600575 -0.056964 0.012312 20 8 0 -2.812609 -1.120474 -0.701914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089985 0.000000 3 H 1.771859 1.090319 0.000000 4 H 1.766817 1.087425 1.769909 0.000000 5 C 2.149899 1.516878 2.153529 2.154162 0.000000 6 H 2.476872 2.153083 3.059785 2.499928 1.096250 7 C 2.790584 2.519879 2.746631 3.463307 1.521864 8 H 3.148030 2.759079 2.535211 3.741249 2.151396 9 H 2.507822 2.687637 3.007381 3.695846 2.108356 10 C 4.187668 3.899383 4.199952 4.707058 2.561984 11 H 4.357956 4.105415 4.645056 4.748585 2.663418 12 C 5.273061 4.744922 4.820472 5.467421 3.413477 13 H 5.220159 4.505155 4.575352 5.058146 3.184649 14 H 5.506682 4.994962 4.842048 5.809616 3.879226 15 H 6.213536 5.731406 5.880356 6.417894 4.326816 16 O 3.370808 2.435619 2.716145 2.695626 1.427154 17 O 3.807002 2.849083 3.296291 2.525194 2.312370 18 H 4.480914 3.614611 4.156400 3.336624 2.782961 19 O 4.925328 4.897444 5.139763 5.818232 3.764185 20 O 4.754329 4.991357 5.400577 5.892422 4.022374 6 7 8 9 10 6 H 0.000000 7 C 2.148093 0.000000 8 H 3.052974 1.092235 0.000000 9 H 2.461116 1.090004 1.762728 0.000000 10 C 2.762255 1.523441 2.159694 2.127835 0.000000 11 H 2.424251 2.157246 3.043983 2.608367 1.091455 12 C 3.806981 2.563464 2.660499 3.420146 1.511217 13 H 3.622524 2.811525 2.875905 3.834181 2.134387 14 H 4.484205 2.817137 2.497489 3.607202 2.147984 15 H 4.534042 3.498137 3.700353 4.233783 2.154513 16 O 2.051325 2.353957 2.613948 3.283373 2.916369 17 O 2.502130 3.626451 3.963961 4.405623 4.174095 18 H 2.685382 3.971481 4.442561 4.773104 4.184198 19 O 3.894602 2.437101 2.889106 2.465035 1.464943 20 O 3.911514 2.869844 3.544264 2.418857 2.297187 11 12 13 14 15 11 H 0.000000 12 C 2.162563 0.000000 13 H 2.528654 1.087201 0.000000 14 H 3.062281 1.090197 1.764881 0.000000 15 H 2.477350 1.088808 1.774278 1.770965 0.000000 16 O 3.030302 3.121282 2.461099 3.623964 4.014285 17 O 4.021140 4.391085 3.597943 4.980355 5.158788 18 H 3.833722 4.322829 3.493155 5.070212 4.919047 19 O 2.044883 2.360251 3.319396 2.607446 2.596748 20 O 2.449485 3.538825 4.385761 3.868732 3.751948 16 17 18 19 20 16 O 0.000000 17 O 1.423369 0.000000 18 H 1.869218 0.962436 0.000000 19 O 4.336282 5.605616 5.625081 0.000000 20 O 4.914463 6.045854 6.073396 1.298511 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 1.591637 -2.629362 0.244802 2 6 0 2.009334 -1.645299 0.457446 3 1 0 2.085641 -1.523757 1.538279 4 1 0 3.007573 -1.594834 0.029118 5 6 0 1.122132 -0.565542 -0.132398 6 1 0 1.028286 -0.709415 -1.215107 7 6 0 -0.265022 -0.560959 0.493583 8 1 0 -0.182472 -0.391509 1.569431 9 1 0 -0.674593 -1.560087 0.344910 10 6 0 -1.234962 0.438349 -0.124051 11 1 0 -1.071008 0.502925 -1.201187 12 6 0 -1.244213 1.808027 0.514442 13 1 0 -0.254106 2.249919 0.434286 14 1 0 -1.499808 1.730301 1.571400 15 1 0 -1.968251 2.458626 0.026596 16 8 0 1.657688 0.737499 0.095704 17 8 0 2.891050 0.846301 -0.606407 18 1 0 2.646549 1.430453 -1.331162 19 8 0 -2.604298 -0.059019 0.029579 20 8 0 -2.823573 -1.126120 -0.677064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6917337 0.8679296 0.7214391 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 492.6104100272 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 = 492.5988234879 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r028.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) = -497.865073687 A.U. after 1 cycles NFock= 1 Conv=0.66D-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 0.82670696D+02 **** Warning!!: The largest beta MO coefficient is 0.84131164D+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= 6.13D+01 1.31D+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= 8.76D+00 3.56D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.47D-01 1.29D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-02 1.21D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.71D-04 1.26D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-06 1.04D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-08 1.05D-05. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-10 8.82D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-12 7.35D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-14 1.09D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.68D-15 5.67D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-15 5.35D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.92D-15 4.42D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.15D-15 4.49D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.35D-15 4.63D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.53D-15 4.90D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-14 9.61D-09. 2 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 7.16D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 63 vectors. Isotropic polarizability for W= 0.000000 83.84 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 -- -19.37264 -19.32269 -19.32206 -19.32010 -10.36044 Alpha occ. eigenvalues -- -10.35540 -10.30249 -10.28802 -10.28090 -1.30856 Alpha occ. eigenvalues -- -1.24712 -1.03309 -0.99228 -0.89205 -0.85108 Alpha occ. eigenvalues -- -0.80389 -0.71946 -0.69744 -0.63479 -0.62362 Alpha occ. eigenvalues -- -0.60722 -0.59752 -0.57771 -0.55202 -0.52660 Alpha occ. eigenvalues -- -0.51908 -0.49584 -0.48897 -0.48683 -0.47274 Alpha occ. eigenvalues -- -0.44995 -0.44563 -0.43228 -0.39744 -0.36980 Alpha occ. eigenvalues -- -0.36769 -0.36232 Alpha virt. eigenvalues -- 0.02608 0.03557 0.03676 0.04367 0.05200 Alpha virt. eigenvalues -- 0.05524 0.05716 0.06394 0.07511 0.07760 Alpha virt. eigenvalues -- 0.07919 0.09697 0.09878 0.10182 0.11511 Alpha virt. eigenvalues -- 0.11646 0.12059 0.12304 0.13094 0.13305 Alpha virt. eigenvalues -- 0.13742 0.13873 0.14410 0.14837 0.15211 Alpha virt. eigenvalues -- 0.15336 0.15846 0.16442 0.16531 0.17634 Alpha virt. eigenvalues -- 0.18420 0.18676 0.19099 0.19743 0.20737 Alpha virt. eigenvalues -- 0.21104 0.22029 0.22526 0.22762 0.23018 Alpha virt. eigenvalues -- 0.23349 0.23793 0.24630 0.24804 0.25551 Alpha virt. eigenvalues -- 0.26028 0.26240 0.26512 0.27038 0.27647 Alpha virt. eigenvalues -- 0.28510 0.28628 0.29638 0.29835 0.30320 Alpha virt. eigenvalues -- 0.30634 0.30825 0.32253 0.32324 0.32541 Alpha virt. eigenvalues -- 0.33808 0.33985 0.34683 0.34769 0.35471 Alpha virt. eigenvalues -- 0.35758 0.36571 0.36959 0.37661 0.38364 Alpha virt. eigenvalues -- 0.38667 0.39176 0.39565 0.40085 0.40427 Alpha virt. eigenvalues -- 0.41064 0.41560 0.41992 0.42307 0.42352 Alpha virt. eigenvalues -- 0.43084 0.43577 0.43945 0.44203 0.44419 Alpha virt. eigenvalues -- 0.45067 0.45368 0.45905 0.46319 0.46721 Alpha virt. eigenvalues -- 0.47093 0.47609 0.48866 0.49467 0.49676 Alpha virt. eigenvalues -- 0.50771 0.51200 0.51666 0.52244 0.52596 Alpha virt. eigenvalues -- 0.52991 0.54134 0.54303 0.54398 0.55505 Alpha virt. eigenvalues -- 0.56092 0.56547 0.57701 0.58170 0.58482 Alpha virt. eigenvalues -- 0.58926 0.59806 0.60408 0.60631 0.61410 Alpha virt. eigenvalues -- 0.62339 0.62766 0.63623 0.63768 0.64940 Alpha virt. eigenvalues -- 0.66132 0.66513 0.66977 0.68491 0.70055 Alpha virt. eigenvalues -- 0.70214 0.71496 0.72580 0.72989 0.73788 Alpha virt. eigenvalues -- 0.74265 0.74756 0.74876 0.75768 0.76804 Alpha virt. eigenvalues -- 0.77087 0.77536 0.77874 0.78870 0.79453 Alpha virt. eigenvalues -- 0.79576 0.80706 0.81541 0.81736 0.82339 Alpha virt. eigenvalues -- 0.83169 0.83833 0.84191 0.84896 0.85527 Alpha virt. eigenvalues -- 0.86009 0.86868 0.87103 0.87969 0.88542 Alpha virt. eigenvalues -- 0.88692 0.89499 0.90473 0.90956 0.91926 Alpha virt. eigenvalues -- 0.92286 0.92678 0.93542 0.94238 0.95172 Alpha virt. eigenvalues -- 0.95689 0.95993 0.96547 0.97314 0.97681 Alpha virt. eigenvalues -- 0.98279 0.98904 0.99524 1.00360 1.00732 Alpha virt. eigenvalues -- 1.01222 1.01281 1.02137 1.03098 1.03354 Alpha virt. eigenvalues -- 1.04203 1.04623 1.05342 1.06514 1.07116 Alpha virt. eigenvalues -- 1.07328 1.08133 1.09019 1.10110 1.10743 Alpha virt. eigenvalues -- 1.11193 1.12102 1.12631 1.13552 1.14104 Alpha virt. eigenvalues -- 1.15824 1.15956 1.16747 1.17617 1.17826 Alpha virt. eigenvalues -- 1.18483 1.19627 1.19816 1.20602 1.22040 Alpha virt. eigenvalues -- 1.22325 1.22757 1.23995 1.25385 1.25590 Alpha virt. eigenvalues -- 1.25619 1.26821 1.27471 1.28285 1.29833 Alpha virt. eigenvalues -- 1.30448 1.32058 1.32482 1.33079 1.33545 Alpha virt. eigenvalues -- 1.35081 1.36227 1.36748 1.37185 1.37652 Alpha virt. eigenvalues -- 1.38027 1.39019 1.40353 1.41571 1.42096 Alpha virt. eigenvalues -- 1.43078 1.43798 1.44991 1.45602 1.46512 Alpha virt. eigenvalues -- 1.47064 1.48299 1.48744 1.49068 1.50019 Alpha virt. eigenvalues -- 1.50777 1.51298 1.51821 1.53340 1.53587 Alpha virt. eigenvalues -- 1.54407 1.54830 1.55940 1.56252 1.56707 Alpha virt. eigenvalues -- 1.57911 1.58747 1.59499 1.59880 1.60789 Alpha virt. eigenvalues -- 1.61423 1.61950 1.62520 1.62666 1.63552 Alpha virt. eigenvalues -- 1.64727 1.65705 1.67043 1.67811 1.67919 Alpha virt. eigenvalues -- 1.69298 1.69593 1.70485 1.71246 1.71416 Alpha virt. eigenvalues -- 1.72275 1.73140 1.73918 1.74463 1.75504 Alpha virt. eigenvalues -- 1.76892 1.77228 1.78290 1.78849 1.79659 Alpha virt. eigenvalues -- 1.81798 1.82386 1.82715 1.83910 1.84389 Alpha virt. eigenvalues -- 1.84996 1.86978 1.87645 1.88012 1.89645 Alpha virt. eigenvalues -- 1.90967 1.91253 1.92026 1.93670 1.94524 Alpha virt. eigenvalues -- 1.94655 1.96287 1.97789 1.98648 2.00252 Alpha virt. eigenvalues -- 2.00653 2.01547 2.01796 2.04030 2.06345 Alpha virt. eigenvalues -- 2.07245 2.07988 2.08136 2.09405 2.09738 Alpha virt. eigenvalues -- 2.10491 2.11562 2.12300 2.13371 2.14373 Alpha virt. eigenvalues -- 2.14575 2.16279 2.16772 2.18002 2.18623 Alpha virt. eigenvalues -- 2.20163 2.21023 2.22376 2.23993 2.24486 Alpha virt. eigenvalues -- 2.25708 2.27060 2.27726 2.28544 2.29402 Alpha virt. eigenvalues -- 2.30778 2.31505 2.32871 2.33705 2.34249 Alpha virt. eigenvalues -- 2.35769 2.38955 2.40025 2.40632 2.42054 Alpha virt. eigenvalues -- 2.42316 2.44164 2.45528 2.46434 2.49040 Alpha virt. eigenvalues -- 2.50409 2.51682 2.52649 2.54647 2.54820 Alpha virt. eigenvalues -- 2.56583 2.59153 2.60176 2.61569 2.63782 Alpha virt. eigenvalues -- 2.66100 2.66941 2.68680 2.70664 2.71938 Alpha virt. eigenvalues -- 2.72761 2.73002 2.77284 2.78484 2.78770 Alpha virt. eigenvalues -- 2.81578 2.84737 2.85838 2.86025 2.87072 Alpha virt. eigenvalues -- 2.88682 2.92797 2.93908 2.97927 2.99336 Alpha virt. eigenvalues -- 3.00724 3.01950 3.03431 3.05407 3.07294 Alpha virt. eigenvalues -- 3.12311 3.13832 3.15273 3.16664 3.20163 Alpha virt. eigenvalues -- 3.22251 3.24216 3.25326 3.26370 3.27078 Alpha virt. eigenvalues -- 3.28395 3.30135 3.30262 3.31867 3.32761 Alpha virt. eigenvalues -- 3.33890 3.36912 3.38172 3.39467 3.41867 Alpha virt. eigenvalues -- 3.42946 3.43458 3.45458 3.46785 3.48453 Alpha virt. eigenvalues -- 3.48859 3.50422 3.53002 3.53590 3.54176 Alpha virt. eigenvalues -- 3.55365 3.57483 3.57990 3.59361 3.60479 Alpha virt. eigenvalues -- 3.62039 3.62945 3.63804 3.65458 3.65701 Alpha virt. eigenvalues -- 3.68438 3.70330 3.70976 3.71511 3.73217 Alpha virt. eigenvalues -- 3.74494 3.74741 3.76979 3.77232 3.78288 Alpha virt. eigenvalues -- 3.80181 3.82312 3.82809 3.83798 3.84826 Alpha virt. eigenvalues -- 3.86442 3.90174 3.90529 3.92401 3.93393 Alpha virt. eigenvalues -- 3.95318 3.97795 3.98687 4.00381 4.01830 Alpha virt. eigenvalues -- 4.02046 4.04193 4.04746 4.05141 4.06472 Alpha virt. eigenvalues -- 4.07637 4.09187 4.10241 4.10790 4.11741 Alpha virt. eigenvalues -- 4.12533 4.12902 4.13802 4.16517 4.17598 Alpha virt. eigenvalues -- 4.18154 4.22319 4.23430 4.25190 4.26459 Alpha virt. eigenvalues -- 4.27514 4.29710 4.30533 4.31479 4.33856 Alpha virt. eigenvalues -- 4.36514 4.37377 4.38658 4.39411 4.41965 Alpha virt. eigenvalues -- 4.43815 4.45400 4.45766 4.49116 4.49689 Alpha virt. eigenvalues -- 4.52004 4.53194 4.53967 4.55799 4.56939 Alpha virt. eigenvalues -- 4.59292 4.59319 4.61787 4.61978 4.63678 Alpha virt. eigenvalues -- 4.65638 4.66663 4.68952 4.70115 4.72174 Alpha virt. eigenvalues -- 4.72766 4.73846 4.76015 4.77112 4.78361 Alpha virt. eigenvalues -- 4.80497 4.81789 4.82908 4.85103 4.86998 Alpha virt. eigenvalues -- 4.89405 4.89865 4.93604 4.95799 4.95925 Alpha virt. eigenvalues -- 4.98929 5.01581 5.01919 5.03691 5.04531 Alpha virt. eigenvalues -- 5.06296 5.07730 5.09723 5.11157 5.11520 Alpha virt. eigenvalues -- 5.12273 5.15030 5.16071 5.18574 5.19178 Alpha virt. eigenvalues -- 5.19761 5.22387 5.23280 5.25359 5.26844 Alpha virt. eigenvalues -- 5.27087 5.29211 5.30769 5.34246 5.34598 Alpha virt. eigenvalues -- 5.37556 5.40439 5.42626 5.43417 5.47367 Alpha virt. eigenvalues -- 5.48799 5.52934 5.54849 5.55058 5.59766 Alpha virt. eigenvalues -- 5.63909 5.64585 5.66640 5.68040 5.71371 Alpha virt. eigenvalues -- 5.78359 5.82504 5.84506 5.86331 5.90318 Alpha virt. eigenvalues -- 5.90577 5.92955 5.94871 5.96383 5.96658 Alpha virt. eigenvalues -- 5.99105 6.01213 6.02582 6.06600 6.11696 Alpha virt. eigenvalues -- 6.13692 6.20625 6.23053 6.24388 6.28493 Alpha virt. eigenvalues -- 6.30279 6.32457 6.36232 6.39960 6.43020 Alpha virt. eigenvalues -- 6.44791 6.47815 6.49270 6.51679 6.53479 Alpha virt. eigenvalues -- 6.56386 6.58169 6.58756 6.61451 6.64418 Alpha virt. eigenvalues -- 6.66548 6.67883 6.70543 6.71809 6.77429 Alpha virt. eigenvalues -- 6.78618 6.79677 6.82332 6.89662 6.91419 Alpha virt. eigenvalues -- 6.93396 6.95005 6.95144 6.99566 7.00503 Alpha virt. eigenvalues -- 7.04821 7.09602 7.12600 7.16688 7.19299 Alpha virt. eigenvalues -- 7.22109 7.25262 7.28019 7.28862 7.33999 Alpha virt. eigenvalues -- 7.35721 7.45862 7.47168 7.61631 7.74048 Alpha virt. eigenvalues -- 7.79537 7.82274 7.97677 8.21855 8.33109 Alpha virt. eigenvalues -- 8.37480 13.50164 14.87001 15.06886 15.60708 Alpha virt. eigenvalues -- 17.41246 17.69187 18.04338 18.37879 18.83155 Beta occ. eigenvalues -- -19.36367 -19.32269 -19.32011 -19.30536 -10.36079 Beta occ. eigenvalues -- -10.35540 -10.30225 -10.28801 -10.28089 -1.28006 Beta occ. eigenvalues -- -1.24712 -1.03280 -0.96730 -0.88480 -0.84085 Beta occ. eigenvalues -- -0.80318 -0.71544 -0.69390 -0.63456 -0.61011 Beta occ. eigenvalues -- -0.59536 -0.58441 -0.56782 -0.53022 -0.51931 Beta occ. eigenvalues -- -0.50234 -0.49571 -0.48566 -0.48377 -0.47037 Beta occ. eigenvalues -- -0.44782 -0.43236 -0.42744 -0.39683 -0.36756 Beta occ. eigenvalues -- -0.34880 Beta virt. eigenvalues -- -0.03287 0.02640 0.03579 0.03672 0.04424 Beta virt. eigenvalues -- 0.05219 0.05539 0.05780 0.06412 0.07586 Beta virt. eigenvalues -- 0.07849 0.07944 0.09754 0.09914 0.10201 Beta virt. eigenvalues -- 0.11515 0.11675 0.12087 0.12369 0.13137 Beta virt. eigenvalues -- 0.13333 0.13797 0.13902 0.14596 0.14852 Beta virt. eigenvalues -- 0.15261 0.15464 0.15910 0.16488 0.16594 Beta virt. eigenvalues -- 0.17674 0.18475 0.18738 0.19181 0.19785 Beta virt. eigenvalues -- 0.20924 0.21238 0.22173 0.22789 0.22934 Beta virt. eigenvalues -- 0.23054 0.23505 0.24006 0.24746 0.25000 Beta virt. eigenvalues -- 0.25757 0.26084 0.26446 0.26541 0.27250 Beta virt. eigenvalues -- 0.27702 0.28644 0.28685 0.29670 0.30084 Beta virt. eigenvalues -- 0.30409 0.30785 0.30856 0.32277 0.32332 Beta virt. eigenvalues -- 0.32558 0.33805 0.34004 0.34786 0.34819 Beta virt. eigenvalues -- 0.35516 0.35787 0.36582 0.36977 0.37668 Beta virt. eigenvalues -- 0.38396 0.38736 0.39223 0.39591 0.40103 Beta virt. eigenvalues -- 0.40430 0.41125 0.41587 0.42002 0.42320 Beta virt. eigenvalues -- 0.42387 0.43139 0.43577 0.43976 0.44220 Beta virt. eigenvalues -- 0.44470 0.45111 0.45401 0.45923 0.46339 Beta virt. eigenvalues -- 0.46729 0.47130 0.47671 0.48873 0.49485 Beta virt. eigenvalues -- 0.49728 0.50795 0.51212 0.51689 0.52277 Beta virt. eigenvalues -- 0.52630 0.53062 0.54169 0.54366 0.54424 Beta virt. eigenvalues -- 0.55543 0.56089 0.56580 0.57707 0.58186 Beta virt. eigenvalues -- 0.58500 0.58947 0.59851 0.60481 0.60679 Beta virt. eigenvalues -- 0.61500 0.62383 0.62815 0.63637 0.63813 Beta virt. eigenvalues -- 0.65038 0.66283 0.66572 0.67050 0.68567 Beta virt. eigenvalues -- 0.70090 0.70249 0.71604 0.72701 0.73013 Beta virt. eigenvalues -- 0.73826 0.74335 0.74871 0.74916 0.75800 Beta virt. eigenvalues -- 0.76945 0.77187 0.77564 0.78221 0.78935 Beta virt. eigenvalues -- 0.79509 0.79610 0.80723 0.81606 0.81861 Beta virt. eigenvalues -- 0.82456 0.83237 0.83889 0.84256 0.84937 Beta virt. eigenvalues -- 0.85597 0.86107 0.86972 0.87282 0.88064 Beta virt. eigenvalues -- 0.88638 0.88812 0.89543 0.90569 0.91075 Beta virt. eigenvalues -- 0.91994 0.92362 0.92718 0.93578 0.94296 Beta virt. eigenvalues -- 0.95248 0.95703 0.96014 0.96600 0.97401 Beta virt. eigenvalues -- 0.97730 0.98367 0.98993 0.99581 1.00498 Beta virt. eigenvalues -- 1.00828 1.01301 1.01363 1.02210 1.03197 Beta virt. eigenvalues -- 1.03385 1.04261 1.04648 1.05396 1.06576 Beta virt. eigenvalues -- 1.07296 1.07434 1.08288 1.09069 1.10162 Beta virt. eigenvalues -- 1.10759 1.11245 1.12175 1.12740 1.13618 Beta virt. eigenvalues -- 1.14179 1.15961 1.16042 1.16792 1.17627 Beta virt. eigenvalues -- 1.17873 1.18525 1.19700 1.19845 1.20708 Beta virt. eigenvalues -- 1.22052 1.22359 1.22798 1.24066 1.25397 Beta virt. eigenvalues -- 1.25617 1.25673 1.26876 1.27527 1.28302 Beta virt. eigenvalues -- 1.29846 1.30487 1.32154 1.32576 1.33155 Beta virt. eigenvalues -- 1.33592 1.35100 1.36328 1.36916 1.37317 Beta virt. eigenvalues -- 1.37739 1.38156 1.39107 1.40624 1.41662 Beta virt. eigenvalues -- 1.42146 1.43149 1.43841 1.45172 1.45662 Beta virt. eigenvalues -- 1.46558 1.47121 1.48370 1.48804 1.49100 Beta virt. eigenvalues -- 1.50072 1.50922 1.51424 1.51881 1.53379 Beta virt. eigenvalues -- 1.53640 1.54484 1.54861 1.56027 1.56412 Beta virt. eigenvalues -- 1.56828 1.57978 1.58774 1.59541 1.59938 Beta virt. eigenvalues -- 1.60837 1.61460 1.61983 1.62540 1.62715 Beta virt. eigenvalues -- 1.63587 1.64771 1.65765 1.67056 1.67837 Beta virt. eigenvalues -- 1.67985 1.69337 1.69673 1.70579 1.71337 Beta virt. eigenvalues -- 1.71456 1.72382 1.73168 1.74010 1.74516 Beta virt. eigenvalues -- 1.75589 1.76965 1.77278 1.78391 1.78920 Beta virt. eigenvalues -- 1.79750 1.81841 1.82431 1.82819 1.83958 Beta virt. eigenvalues -- 1.84465 1.85069 1.87055 1.87763 1.88071 Beta virt. eigenvalues -- 1.89712 1.91070 1.91368 1.92104 1.93708 Beta virt. eigenvalues -- 1.94646 1.94778 1.96509 1.98105 1.98854 Beta virt. eigenvalues -- 2.00415 2.01025 2.01760 2.01992 2.04076 Beta virt. eigenvalues -- 2.06497 2.07933 2.08103 2.08448 2.09734 Beta virt. eigenvalues -- 2.09799 2.10594 2.11693 2.12922 2.13917 Beta virt. eigenvalues -- 2.14492 2.14687 2.16470 2.17343 2.18469 Beta virt. eigenvalues -- 2.18666 2.20595 2.21353 2.22558 2.24461 Beta virt. eigenvalues -- 2.24645 2.26615 2.27608 2.27882 2.29001 Beta virt. eigenvalues -- 2.29649 2.30977 2.31901 2.33039 2.33991 Beta virt. eigenvalues -- 2.34352 2.35997 2.39479 2.40129 2.40804 Beta virt. eigenvalues -- 2.42175 2.42468 2.44261 2.45728 2.46791 Beta virt. eigenvalues -- 2.49297 2.50597 2.51921 2.52927 2.54744 Beta virt. eigenvalues -- 2.55132 2.56819 2.59245 2.60493 2.61841 Beta virt. eigenvalues -- 2.63842 2.66443 2.67211 2.69042 2.70699 Beta virt. eigenvalues -- 2.72256 2.73090 2.73148 2.77594 2.78750 Beta virt. eigenvalues -- 2.78863 2.81698 2.85101 2.85972 2.86255 Beta virt. eigenvalues -- 2.87305 2.89073 2.92932 2.94017 2.98274 Beta virt. eigenvalues -- 2.99538 3.00894 3.02242 3.03605 3.05724 Beta virt. eigenvalues -- 3.07747 3.12447 3.13905 3.15325 3.16889 Beta virt. eigenvalues -- 3.20407 3.22333 3.24438 3.25371 3.26551 Beta virt. eigenvalues -- 3.27301 3.29069 3.30220 3.30998 3.31997 Beta virt. eigenvalues -- 3.33051 3.33950 3.37157 3.38262 3.39630 Beta virt. eigenvalues -- 3.42102 3.43018 3.43476 3.45559 3.46896 Beta virt. eigenvalues -- 3.48494 3.48889 3.50435 3.53269 3.53658 Beta virt. eigenvalues -- 3.54226 3.55460 3.57575 3.58008 3.59433 Beta virt. eigenvalues -- 3.60542 3.62065 3.62984 3.63844 3.65518 Beta virt. eigenvalues -- 3.65733 3.68455 3.70367 3.71033 3.71542 Beta virt. eigenvalues -- 3.73310 3.74534 3.74761 3.76997 3.77302 Beta virt. eigenvalues -- 3.78361 3.80238 3.82349 3.82881 3.83818 Beta virt. eigenvalues -- 3.84848 3.86553 3.90248 3.90602 3.92447 Beta virt. eigenvalues -- 3.93495 3.95419 3.97912 3.98883 4.00516 Beta virt. eigenvalues -- 4.01855 4.02128 4.04227 4.04860 4.05305 Beta virt. eigenvalues -- 4.06488 4.07663 4.09205 4.10347 4.10816 Beta virt. eigenvalues -- 4.11772 4.12584 4.12994 4.13829 4.16543 Beta virt. eigenvalues -- 4.17706 4.18371 4.22484 4.23564 4.25570 Beta virt. eigenvalues -- 4.26684 4.27661 4.30077 4.30644 4.31591 Beta virt. eigenvalues -- 4.34619 4.36571 4.37850 4.38727 4.39768 Beta virt. eigenvalues -- 4.42240 4.43872 4.45676 4.46062 4.49363 Beta virt. eigenvalues -- 4.49921 4.52222 4.53540 4.54782 4.55862 Beta virt. eigenvalues -- 4.57019 4.59361 4.59825 4.61958 4.62074 Beta virt. eigenvalues -- 4.63736 4.66010 4.66760 4.69174 4.70255 Beta virt. eigenvalues -- 4.72332 4.73509 4.74064 4.76102 4.77257 Beta virt. eigenvalues -- 4.78952 4.80597 4.82224 4.83080 4.85747 Beta virt. eigenvalues -- 4.87081 4.89504 4.89935 4.93646 4.95923 Beta virt. eigenvalues -- 4.96061 4.99001 5.01621 5.02077 5.03750 Beta virt. eigenvalues -- 5.04608 5.06372 5.07779 5.09755 5.11208 Beta virt. eigenvalues -- 5.11589 5.12322 5.15094 5.16143 5.18659 Beta virt. eigenvalues -- 5.19256 5.19788 5.22408 5.23303 5.25379 Beta virt. eigenvalues -- 5.26877 5.27107 5.29288 5.30785 5.34307 Beta virt. eigenvalues -- 5.34640 5.37632 5.40510 5.42649 5.43450 Beta virt. eigenvalues -- 5.47394 5.48925 5.53004 5.54905 5.55125 Beta virt. eigenvalues -- 5.59846 5.63988 5.64739 5.66697 5.68095 Beta virt. eigenvalues -- 5.71495 5.78834 5.82754 5.84681 5.86524 Beta virt. eigenvalues -- 5.90514 5.91100 5.93453 5.95537 5.96701 Beta virt. eigenvalues -- 5.97568 5.99390 6.02096 6.02939 6.07238 Beta virt. eigenvalues -- 6.11846 6.13764 6.22907 6.25475 6.27098 Beta virt. eigenvalues -- 6.29162 6.30804 6.34180 6.36806 6.40179 Beta virt. eigenvalues -- 6.43309 6.44884 6.48658 6.50626 6.53553 Beta virt. eigenvalues -- 6.54633 6.56585 6.58242 6.58865 6.63384 Beta virt. eigenvalues -- 6.65859 6.67220 6.68780 6.71580 6.72364 Beta virt. eigenvalues -- 6.78542 6.82024 6.83240 6.84891 6.90493 Beta virt. eigenvalues -- 6.92034 6.93761 6.95145 6.98001 7.01243 Beta virt. eigenvalues -- 7.02618 7.05059 7.09662 7.12634 7.20173 Beta virt. eigenvalues -- 7.21434 7.22213 7.26080 7.28308 7.31552 Beta virt. eigenvalues -- 7.34107 7.37165 7.46310 7.49821 7.61655 Beta virt. eigenvalues -- 7.74054 7.80315 7.82501 7.98892 8.21867 Beta virt. eigenvalues -- 8.34120 8.37485 13.53038 14.87061 15.08246 Beta virt. eigenvalues -- 15.60740 17.41241 17.69187 18.04348 18.37873 Beta virt. eigenvalues -- 18.83171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372054 0.435263 -0.001213 -0.009272 -0.005988 -0.008576 2 C 0.435263 6.234928 0.399667 0.400302 -0.323493 -0.172526 3 H -0.001213 0.399667 0.407165 -0.007781 -0.032236 -0.015938 4 H -0.009272 0.400302 -0.007781 0.380231 -0.004160 -0.015747 5 C -0.005988 -0.323493 -0.032236 -0.004160 5.710831 0.414788 6 H -0.008576 -0.172526 -0.015938 -0.015747 0.414788 0.613475 7 C -0.020608 0.136095 0.011907 -0.005800 -0.257896 -0.084344 8 H -0.010540 -0.077370 -0.023420 -0.005095 -0.002973 0.035182 9 H -0.010942 0.022145 0.001914 0.005903 -0.028576 -0.034003 10 C 0.008878 -0.046961 0.001298 0.003888 0.095353 0.025972 11 H 0.001107 0.007650 0.000577 0.000107 0.022150 -0.013565 12 C -0.000100 0.009601 -0.000642 -0.000866 -0.066025 -0.007297 13 H -0.000201 -0.001616 -0.000533 -0.000527 -0.001521 0.001488 14 H 0.000196 0.002157 0.000309 0.000178 0.000809 -0.000911 15 H 0.000055 0.000715 -0.000031 0.000043 -0.005031 -0.000730 16 O -0.001313 0.088260 0.010680 -0.003379 -0.066123 -0.041853 17 O 0.006916 0.047707 0.005523 -0.018294 -0.175067 0.012226 18 H -0.001049 -0.015979 -0.000228 -0.001388 0.007563 0.026594 19 O -0.000470 -0.002710 -0.000692 -0.000427 -0.009720 -0.000429 20 O 0.000156 0.010908 0.000626 0.000231 -0.003348 -0.004061 7 8 9 10 11 12 1 H -0.020608 -0.010540 -0.010942 0.008878 0.001107 -0.000100 2 C 0.136095 -0.077370 0.022145 -0.046961 0.007650 0.009601 3 H 0.011907 -0.023420 0.001914 0.001298 0.000577 -0.000642 4 H -0.005800 -0.005095 0.005903 0.003888 0.000107 -0.000866 5 C -0.257896 -0.002973 -0.028576 0.095353 0.022150 -0.066025 6 H -0.084344 0.035182 -0.034003 0.025972 -0.013565 -0.007297 7 C 6.123253 0.302032 0.459390 -0.282827 -0.004929 0.087518 8 H 0.302032 0.593902 -0.022381 -0.058223 0.006370 -0.026214 9 H 0.459390 -0.022381 0.498276 -0.131091 0.000361 0.006316 10 C -0.282827 -0.058223 -0.131091 6.086728 0.286019 -0.177264 11 H -0.004929 0.006370 0.000361 0.286019 0.505961 -0.072249 12 C 0.087518 -0.026214 0.006316 -0.177264 -0.072249 6.093247 13 H -0.000454 0.011371 0.003300 -0.013697 0.020917 0.296340 14 H -0.026201 -0.024620 -0.002100 -0.002995 -0.017532 0.415102 15 H -0.000913 -0.004816 -0.003435 -0.017583 -0.036272 0.437707 16 O 0.022570 -0.012364 0.000413 -0.019132 0.003848 -0.013420 17 O -0.010842 -0.005718 -0.002067 0.013383 -0.001582 0.005138 18 H 0.005348 0.000661 -0.000222 -0.002348 -0.001583 0.000441 19 O 0.057288 0.009694 0.038836 -0.154544 -0.083153 0.041614 20 O 0.069803 -0.003584 -0.060542 -0.086643 0.027931 -0.008314 13 14 15 16 17 18 1 H -0.000201 0.000196 0.000055 -0.001313 0.006916 -0.001049 2 C -0.001616 0.002157 0.000715 0.088260 0.047707 -0.015979 3 H -0.000533 0.000309 -0.000031 0.010680 0.005523 -0.000228 4 H -0.000527 0.000178 0.000043 -0.003379 -0.018294 -0.001388 5 C -0.001521 0.000809 -0.005031 -0.066123 -0.175067 0.007563 6 H 0.001488 -0.000911 -0.000730 -0.041853 0.012226 0.026594 7 C -0.000454 -0.026201 -0.000913 0.022570 -0.010842 0.005348 8 H 0.011371 -0.024620 -0.004816 -0.012364 -0.005718 0.000661 9 H 0.003300 -0.002100 -0.003435 0.000413 -0.002067 -0.000222 10 C -0.013697 -0.002995 -0.017583 -0.019132 0.013383 -0.002348 11 H 0.020917 -0.017532 -0.036272 0.003848 -0.001582 -0.001583 12 C 0.296340 0.415102 0.437707 -0.013420 0.005138 0.000441 13 H 0.358760 -0.025726 -0.042322 0.009242 -0.002719 -0.000775 14 H -0.025726 0.399461 0.031880 0.001401 0.000487 -0.000260 15 H -0.042322 0.031880 0.412825 -0.003507 0.000362 0.000082 16 O 0.009242 0.001401 -0.003507 8.621774 -0.192197 0.027913 17 O -0.002719 0.000487 0.000362 -0.192197 8.453413 0.195178 18 H -0.000775 -0.000260 0.000082 0.027913 0.195178 0.590406 19 O -0.002865 0.013892 0.031952 0.004765 -0.000077 0.000016 20 O -0.001036 -0.003753 -0.003226 -0.000020 -0.000444 0.000009 19 20 1 H -0.000470 0.000156 2 C -0.002710 0.010908 3 H -0.000692 0.000626 4 H -0.000427 0.000231 5 C -0.009720 -0.003348 6 H -0.000429 -0.004061 7 C 0.057288 0.069803 8 H 0.009694 -0.003584 9 H 0.038836 -0.060542 10 C -0.154544 -0.086643 11 H -0.083153 0.027931 12 C 0.041614 -0.008314 13 H -0.002865 -0.001036 14 H 0.013892 -0.003753 15 H 0.031952 -0.003226 16 O 0.004765 -0.000020 17 O -0.000077 -0.000444 18 H 0.000016 0.000009 19 O 8.605720 -0.290501 20 O -0.290501 8.743353 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000784 -0.000034 0.000479 -0.000796 0.000680 0.000214 2 C -0.000034 0.002827 0.001457 -0.000449 0.000321 0.005793 3 H 0.000479 0.001457 0.000453 0.000019 0.001151 0.001792 4 H -0.000796 -0.000449 0.000019 0.000553 -0.001604 -0.001638 5 C 0.000680 0.000321 0.001151 -0.001604 -0.004551 -0.006674 6 H 0.000214 0.005793 0.001792 -0.001638 -0.006674 0.013773 7 C -0.000585 0.001816 -0.001412 0.002873 0.004170 0.004093 8 H -0.000443 -0.001982 -0.001531 0.000634 0.002478 -0.001699 9 H -0.000364 -0.006045 -0.001608 0.000311 0.002937 -0.006679 10 C -0.000165 -0.001116 0.000359 -0.000466 -0.004952 -0.004610 11 H -0.000014 -0.000369 0.000087 -0.000152 -0.000866 -0.000641 12 C 0.000219 0.000183 -0.000265 0.000138 0.001993 -0.000336 13 H -0.000081 -0.000501 -0.000072 0.000020 0.000286 -0.000393 14 H 0.000076 0.000269 0.000029 -0.000017 0.000419 0.000095 15 H 0.000058 0.000341 -0.000011 0.000024 -0.000370 0.000131 16 O -0.000206 -0.002717 -0.001105 0.001032 0.002416 -0.004787 17 O 0.000009 0.000498 0.000145 -0.000080 -0.000335 0.000645 18 H 0.000006 0.000039 -0.000001 0.000013 0.000022 0.000168 19 O -0.000168 -0.001197 -0.000204 0.000040 0.000892 -0.000781 20 O 0.000163 0.000851 0.000103 0.000029 0.001206 0.001221 7 8 9 10 11 12 1 H -0.000585 -0.000443 -0.000364 -0.000165 -0.000014 0.000219 2 C 0.001816 -0.001982 -0.006045 -0.001116 -0.000369 0.000183 3 H -0.001412 -0.001531 -0.001608 0.000359 0.000087 -0.000265 4 H 0.002873 0.000634 0.000311 -0.000466 -0.000152 0.000138 5 C 0.004170 0.002478 0.002937 -0.004952 -0.000866 0.001993 6 H 0.004093 -0.001699 -0.006679 -0.004610 -0.000641 -0.000336 7 C 0.031612 -0.005317 -0.021668 0.004345 -0.003492 -0.000922 8 H -0.005317 0.003291 0.003933 0.001203 0.000563 -0.001841 9 H -0.021668 0.003933 0.018868 0.007984 0.002497 -0.000967 10 C 0.004345 0.001203 0.007984 -0.004835 0.009268 -0.006871 11 H -0.003492 0.000563 0.002497 0.009268 0.008807 -0.005679 12 C -0.000922 -0.001841 -0.000967 -0.006871 -0.005679 0.011446 13 H -0.002245 -0.000125 0.000778 0.005360 0.000101 -0.004914 14 H 0.001258 -0.000234 -0.000360 -0.001918 0.000420 0.001272 15 H 0.001443 -0.000045 -0.001162 -0.012710 -0.001154 0.006090 16 O -0.002707 0.000547 0.002123 0.003081 0.000099 0.000156 17 O 0.000253 -0.000113 -0.000153 -0.000414 0.000113 -0.000034 18 H -0.000067 -0.000026 -0.000036 -0.000084 0.000012 0.000012 19 O -0.004660 0.004008 0.010642 -0.026187 -0.007373 0.008563 20 O 0.009342 -0.002127 -0.018578 0.018720 0.000733 -0.002288 13 14 15 16 17 18 1 H -0.000081 0.000076 0.000058 -0.000206 0.000009 0.000006 2 C -0.000501 0.000269 0.000341 -0.002717 0.000498 0.000039 3 H -0.000072 0.000029 -0.000011 -0.001105 0.000145 -0.000001 4 H 0.000020 -0.000017 0.000024 0.001032 -0.000080 0.000013 5 C 0.000286 0.000419 -0.000370 0.002416 -0.000335 0.000022 6 H -0.000393 0.000095 0.000131 -0.004787 0.000645 0.000168 7 C -0.002245 0.001258 0.001443 -0.002707 0.000253 -0.000067 8 H -0.000125 -0.000234 -0.000045 0.000547 -0.000113 -0.000026 9 H 0.000778 -0.000360 -0.001162 0.002123 -0.000153 -0.000036 10 C 0.005360 -0.001918 -0.012710 0.003081 -0.000414 -0.000084 11 H 0.000101 0.000420 -0.001154 0.000099 0.000113 0.000012 12 C -0.004914 0.001272 0.006090 0.000156 -0.000034 0.000012 13 H -0.000114 0.002529 -0.001956 0.000031 -0.000072 -0.000011 14 H 0.002529 -0.003410 -0.001361 0.000063 -0.000001 0.000011 15 H -0.001956 -0.001361 0.008147 -0.000119 0.000008 0.000016 16 O 0.000031 0.000063 -0.000119 0.003219 -0.000511 -0.000146 17 O -0.000072 -0.000001 0.000008 -0.000511 -0.000184 0.000048 18 H -0.000011 0.000011 0.000016 -0.000146 0.000048 -0.000020 19 O 0.000102 -0.000880 0.004254 0.000018 -0.000031 0.000005 20 O 0.000126 0.000069 -0.000865 -0.000147 0.000041 -0.000007 19 20 1 H -0.000168 0.000163 2 C -0.001197 0.000851 3 H -0.000204 0.000103 4 H 0.000040 0.000029 5 C 0.000892 0.001206 6 H -0.000781 0.001221 7 C -0.004660 0.009342 8 H 0.004008 -0.002127 9 H 0.010642 -0.018578 10 C -0.026187 0.018720 11 H -0.007373 0.000733 12 C 0.008563 -0.002288 13 H 0.000102 0.000126 14 H -0.000880 0.000069 15 H 0.004254 -0.000865 16 O 0.000018 -0.000147 17 O -0.000031 0.000041 18 H 0.000005 -0.000007 19 O 0.468675 -0.163133 20 O -0.163133 0.857752 Mulliken charges and spin densities: 1 2 1 H 0.245646 -0.000167 2 C -1.154743 -0.000016 3 H 0.243047 -0.000133 4 H 0.281853 0.000485 5 C 0.730663 -0.000381 6 H 0.270255 -0.000312 7 C -0.580392 0.018128 8 H 0.318105 0.001174 9 H 0.258505 -0.007547 10 C 0.471787 -0.014006 11 H 0.347865 0.002959 12 C -1.020636 0.005955 13 H 0.392574 -0.001151 14 H 0.238225 -0.001669 15 H 0.202244 0.000760 16 O -0.437560 0.000339 17 O -0.331327 -0.000169 18 H 0.169622 -0.000045 19 O -0.258189 0.292585 20 O -0.387544 0.703213 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.384197 0.000169 5 C 1.000918 -0.000693 7 C -0.003782 0.011755 10 C 0.819652 -0.011047 12 C -0.187592 0.003894 16 O -0.437560 0.000339 17 O -0.161705 -0.000214 19 O -0.258189 0.292585 20 O -0.387544 0.703213 APT charges: 1 1 H 0.005305 2 C -0.023942 3 H -0.000788 4 H 0.011316 5 C 0.486164 6 H -0.065661 7 C -0.026673 8 H -0.003228 9 H 0.019117 10 C 0.447602 11 H -0.040888 12 C -0.009960 13 H 0.038230 14 H 0.006209 15 H -0.001489 16 O -0.331520 17 O -0.301894 18 H 0.238732 19 O -0.317524 20 O -0.129107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.008109 5 C 0.420503 7 C -0.010784 10 C 0.406714 12 C 0.032990 16 O -0.331520 17 O -0.063162 19 O -0.317524 20 O -0.129107 Electronic spatial extent (au): = 1574.4604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5485 Y= 1.0200 Z= -0.7523 Tot= 2.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5594 YY= -52.2606 ZZ= -51.4678 XY= -4.5151 XZ= -4.4803 YZ= -3.8435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4634 YY= 4.8353 ZZ= 5.6281 XY= -4.5151 XZ= -4.4803 YZ= -3.8435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7912 YYY= 6.8606 ZZZ= -7.2718 XYY= 5.4725 XXY= 11.9946 XXZ= -5.8281 XZZ= 5.4621 YZZ= 6.4498 YYZ= -5.3792 XYZ= -4.4807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1431.2650 YYYY= -468.6418 ZZZZ= -144.0932 XXXY= -9.6743 XXXZ= -29.2154 YYYX= 29.1854 YYYZ= -8.3443 ZZZX= -12.2222 ZZZY= -7.7956 XXYY= -290.5514 XXZZ= -225.1277 YYZZ= -101.7957 XXYZ= -26.5779 YYXZ= -15.7132 ZZXY= 16.8167 N-N= 4.925988234879D+02 E-N=-2.152062014344D+03 KE= 4.950184343856D+02 Exact polarizability: 93.287 3.081 85.316 -0.687 1.316 72.911 Approx polarizability: 89.253 5.102 88.869 -1.823 3.138 84.576 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00921 0.00329 0.00307 2 C(13) 0.00048 0.53937 0.19246 0.17992 3 H(1) 0.00001 0.05356 0.01911 0.01787 4 H(1) 0.00015 0.65914 0.23520 0.21987 5 C(13) -0.00076 -0.85339 -0.30451 -0.28466 6 H(1) -0.00001 -0.05496 -0.01961 -0.01833 7 C(13) 0.00338 3.80047 1.35610 1.26770 8 H(1) -0.00024 -1.08747 -0.38804 -0.36274 9 H(1) -0.00051 -2.29612 -0.81931 -0.76590 10 C(13) -0.01033 -11.61280 -4.14373 -3.87361 11 H(1) 0.00373 16.66062 5.94492 5.55739 12 C(13) -0.00010 -0.11657 -0.04159 -0.03888 13 H(1) -0.00043 -1.90089 -0.67829 -0.63407 14 H(1) -0.00014 -0.62974 -0.22471 -0.21006 15 H(1) -0.00009 -0.38133 -0.13607 -0.12720 16 O(17) -0.00020 0.12342 0.04404 0.04117 17 O(17) -0.00007 0.04070 0.01452 0.01358 18 H(1) 0.00000 0.00625 0.00223 0.00208 19 O(17) 0.03963 -24.02271 -8.57190 -8.01311 20 O(17) 0.03937 -23.86498 -8.51562 -7.96050 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001923 -0.000599 -0.001324 2 Atom 0.002572 -0.001122 -0.001450 3 Atom 0.001520 -0.000975 -0.000545 4 Atom 0.001444 -0.000709 -0.000734 5 Atom 0.005620 -0.002983 -0.002638 6 Atom 0.004289 -0.002409 -0.001880 7 Atom 0.006224 0.007005 -0.013230 8 Atom 0.002897 -0.004198 0.001302 9 Atom 0.013502 -0.005976 -0.007525 10 Atom 0.012998 -0.001448 -0.011549 11 Atom 0.007994 -0.001330 -0.006663 12 Atom -0.001013 0.003499 -0.002486 13 Atom 0.000519 0.001528 -0.002047 14 Atom -0.002375 0.002502 -0.000127 15 Atom -0.003704 0.008122 -0.004418 16 Atom 0.002548 -0.000770 -0.001778 17 Atom 0.000808 -0.000347 -0.000461 18 Atom 0.001082 -0.000423 -0.000659 19 Atom -0.596347 -0.031771 0.628118 20 Atom -1.120459 -0.031991 1.152450 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001398 0.000489 -0.000166 2 Atom -0.001159 0.000729 -0.000170 3 Atom -0.000449 0.001074 -0.000188 4 Atom -0.000301 0.000106 -0.000040 5 Atom 0.000279 -0.000543 0.000097 6 Atom 0.000045 -0.001403 -0.000003 7 Atom -0.012901 0.008541 -0.006301 8 Atom 0.000280 0.005948 0.000362 9 Atom -0.005887 0.008764 -0.001170 10 Atom 0.010109 0.001160 0.002459 11 Atom 0.011462 -0.008323 -0.003835 12 Atom 0.006681 0.002963 0.003804 13 Atom 0.003487 0.000929 0.000936 14 Atom 0.003632 0.002930 0.005172 15 Atom 0.003310 0.000384 0.001327 16 Atom 0.001400 0.000136 0.000030 17 Atom 0.000323 0.000117 0.000062 18 Atom 0.000723 -0.000325 -0.000110 19 Atom -0.369786 0.520172 -1.111971 20 Atom -0.736022 0.966422 -1.991992 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.749 -0.267 -0.250 -0.2150 -0.1756 0.9607 1 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 0.3629 0.8989 0.2455 Bcc 0.0026 1.394 0.497 0.465 0.9067 -0.4014 0.1296 Baa -0.0016 -0.213 -0.076 -0.071 -0.2285 -0.2238 0.9475 2 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.2203 0.9361 0.2743 Bcc 0.0030 0.407 0.145 0.136 0.9483 -0.2714 0.1646 Baa -0.0011 -0.562 -0.201 -0.187 0.1711 0.9852 0.0020 3 H(1) Bbb -0.0010 -0.535 -0.191 -0.178 -0.3814 0.0644 0.9222 Bcc 0.0021 1.097 0.391 0.366 0.9084 -0.1586 0.3868 Baa -0.0008 -0.411 -0.147 -0.137 0.0758 0.7776 0.6241 4 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 -0.1235 -0.6138 0.7797 Bcc 0.0015 0.795 0.284 0.265 0.9894 -0.1362 0.0496 Baa -0.0030 -0.406 -0.145 -0.136 -0.0498 0.9511 -0.3049 5 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 0.0521 0.3073 0.9502 Bcc 0.0057 0.760 0.271 0.254 0.9974 0.0315 -0.0649 Baa -0.0024 -1.285 -0.459 -0.429 -0.0121 0.9996 -0.0256 6 H(1) Bbb -0.0022 -1.165 -0.416 -0.389 0.2115 0.0276 0.9770 Bcc 0.0046 2.450 0.874 0.817 0.9773 0.0064 -0.2118 Baa -0.0166 -2.223 -0.793 -0.741 -0.3069 0.0854 0.9479 7 C(13) Bbb -0.0060 -0.809 -0.289 -0.270 0.6656 0.7312 0.1497 Bcc 0.0226 3.031 1.082 1.011 0.6803 -0.6768 0.2813 Baa -0.0042 -2.261 -0.807 -0.754 0.1401 0.9668 -0.2136 8 H(1) Bbb -0.0039 -2.070 -0.738 -0.690 -0.6442 0.2528 0.7219 Bcc 0.0081 4.330 1.545 1.444 0.7519 0.0364 0.6582 Baa -0.0109 -5.827 -2.079 -1.944 -0.3785 -0.2390 0.8942 9 H(1) Bbb -0.0072 -3.850 -1.374 -1.284 0.1366 0.9411 0.3093 Bcc 0.0181 9.677 3.453 3.228 0.9155 -0.2392 0.3235 Baa -0.0122 -1.637 -0.584 -0.546 0.0703 -0.2848 0.9560 10 C(13) Bbb -0.0062 -0.826 -0.295 -0.276 -0.4609 0.8407 0.2843 Bcc 0.0184 2.463 0.879 0.822 0.8847 0.4606 0.0722 Baa -0.0109 -5.814 -2.075 -1.939 0.5482 -0.3529 0.7582 11 H(1) Bbb -0.0080 -4.278 -1.527 -1.427 -0.2698 0.7835 0.5598 Bcc 0.0189 10.092 3.601 3.366 0.7916 0.5115 -0.3343 Baa -0.0058 -0.782 -0.279 -0.261 0.8288 -0.5487 -0.1100 12 C(13) Bbb -0.0043 -0.578 -0.206 -0.193 -0.1125 -0.3559 0.9277 Bcc 0.0101 1.360 0.485 0.454 0.5482 0.7565 0.3567 Baa -0.0025 -1.352 -0.482 -0.451 0.7494 -0.5633 -0.3480 13 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 0.1515 -0.3658 0.9183 Bcc 0.0048 2.561 0.914 0.854 0.6446 0.7409 0.1888 Baa -0.0044 -2.346 -0.837 -0.782 0.8782 -0.1140 -0.4645 14 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 0.2718 -0.6802 0.6808 Bcc 0.0085 4.547 1.622 1.517 0.3936 0.7241 0.5663 Baa -0.0046 -2.454 -0.876 -0.819 0.7383 -0.1229 -0.6632 15 H(1) Bbb -0.0045 -2.415 -0.862 -0.806 0.6259 -0.2416 0.7416 Bcc 0.0091 4.869 1.737 1.624 0.2514 0.9626 0.1014 Baa -0.0018 0.129 0.046 0.043 -0.0392 0.0244 0.9989 16 O(17) Bbb -0.0013 0.093 0.033 0.031 -0.3420 0.9390 -0.0364 Bcc 0.0031 -0.222 -0.079 -0.074 0.9389 0.3431 0.0284 Baa -0.0005 0.035 0.013 0.012 0.0375 -0.4691 0.8823 17 O(17) Bbb -0.0004 0.030 0.011 0.010 -0.2675 0.8460 0.4612 Bcc 0.0009 -0.065 -0.023 -0.022 0.9628 0.2533 0.0938 Baa -0.0007 -0.391 -0.140 -0.131 0.3671 -0.6033 0.7080 18 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 -0.1622 0.7079 0.6874 Bcc 0.0014 0.763 0.272 0.254 0.9159 0.3672 -0.1620 Baa -0.8641 62.524 22.310 20.856 -0.1579 0.7646 0.6248 19 O(17) Bbb -0.7760 56.152 20.036 18.730 0.9486 0.2932 -0.1192 Bcc 1.6401 -118.676 -42.347 -39.586 0.2744 -0.5739 0.7716 Baa -1.5211 110.068 39.275 36.715 0.2543 0.8173 0.5170 20 O(17) Bbb -1.4757 106.777 38.101 35.617 0.9248 -0.0491 -0.3773 Bcc 2.9968 -216.845 -77.376 -72.332 0.2830 -0.5741 0.7683 --------------------------------------------------------------------------------- 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 --- -7.4553 -2.1737 -0.0014 -0.0004 -0.0003 8.7257 Low frequencies --- 30.5685 91.5779 112.8439 Diagonal vibrational polarizability: 28.2999482 61.4720787 84.8845163 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 -- 30.4033 91.5706 112.8430 Red. masses -- 4.4052 4.3960 4.4623 Frc consts -- 0.0024 0.0217 0.0335 IR Inten -- 2.9031 5.3340 3.0882 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 0.34 0.22 0.03 0.27 0.07 -0.08 -0.23 2 6 0.03 0.05 0.17 0.13 0.10 0.16 0.02 -0.10 -0.03 3 1 0.08 0.21 0.15 0.07 0.24 0.15 -0.02 -0.30 -0.01 4 1 0.00 0.00 0.12 0.14 0.13 0.20 0.03 0.01 0.00 5 6 -0.02 -0.05 0.07 0.06 -0.05 -0.01 0.02 -0.02 0.12 6 1 -0.06 -0.19 0.09 0.16 -0.14 0.00 -0.01 0.10 0.11 7 6 0.00 0.00 0.10 0.01 -0.16 -0.11 0.02 -0.02 0.12 8 1 0.03 0.02 0.10 -0.08 -0.29 -0.08 0.00 0.05 0.11 9 1 -0.03 0.01 0.13 0.04 -0.15 -0.27 0.02 -0.03 0.18 10 6 0.03 0.04 0.10 0.02 -0.09 -0.03 0.05 -0.05 0.01 11 1 0.14 0.14 0.13 -0.09 -0.11 -0.05 0.08 -0.17 0.01 12 6 -0.04 -0.03 0.24 0.15 -0.09 -0.03 0.07 0.02 -0.14 13 1 -0.03 -0.02 0.39 0.15 -0.11 -0.17 0.09 -0.03 -0.15 14 1 -0.16 -0.13 0.20 0.30 -0.09 0.01 0.02 0.15 -0.15 15 1 0.01 0.02 0.22 0.09 -0.08 0.07 0.12 -0.01 -0.25 16 8 -0.05 -0.01 -0.12 -0.08 0.02 -0.07 0.06 -0.06 0.24 17 8 -0.09 -0.06 -0.20 -0.03 0.08 0.04 -0.20 0.13 -0.20 18 1 -0.14 -0.17 -0.27 -0.02 -0.03 -0.05 -0.49 0.31 0.05 19 8 0.02 0.00 -0.08 0.01 -0.01 0.12 0.04 -0.01 0.02 20 8 0.12 0.06 -0.20 -0.23 0.17 -0.08 -0.02 0.08 -0.09 4 5 6 A A A Frequencies -- 127.1901 185.8007 214.2745 Red. masses -- 5.6959 2.8758 1.2035 Frc consts -- 0.0543 0.0585 0.0326 IR Inten -- 0.4880 7.1350 10.1184 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.04 -0.04 0.03 0.02 -0.14 -0.02 0.02 0.14 2 6 0.00 0.02 -0.07 -0.08 0.00 0.13 0.04 0.03 -0.01 3 1 0.10 0.01 -0.08 -0.42 -0.15 0.17 0.19 0.13 -0.03 4 1 -0.04 -0.04 -0.16 0.06 0.10 0.45 -0.01 -0.05 -0.14 5 6 0.01 0.07 0.01 0.07 0.07 0.01 0.01 0.01 0.00 6 1 -0.10 0.07 0.02 0.20 0.10 0.00 0.00 0.02 0.01 7 6 0.06 0.12 0.14 0.00 0.03 -0.14 0.00 -0.01 0.01 8 1 0.17 0.29 0.11 -0.11 -0.10 -0.11 -0.01 0.00 0.01 9 1 0.10 0.07 0.35 0.05 0.02 -0.28 0.02 -0.02 0.02 10 6 -0.08 -0.05 0.08 -0.06 0.03 -0.05 0.00 -0.02 -0.01 11 1 -0.16 -0.17 0.06 -0.12 0.11 -0.06 0.03 -0.03 -0.01 12 6 -0.17 0.03 -0.10 -0.07 -0.04 0.08 -0.02 -0.03 0.01 13 1 -0.18 0.07 -0.14 -0.09 0.01 0.06 0.10 -0.22 0.47 14 1 -0.17 0.16 -0.09 0.01 -0.16 0.09 -0.52 -0.03 -0.12 15 1 -0.19 -0.07 -0.19 -0.13 -0.01 0.20 0.33 0.13 -0.29 16 8 0.10 0.04 -0.04 0.17 0.01 0.08 0.02 0.01 0.01 17 8 0.15 -0.12 0.02 0.06 -0.04 -0.15 0.02 -0.02 -0.02 18 1 0.25 -0.11 -0.01 0.04 0.28 0.12 0.09 0.26 0.19 19 8 0.00 -0.21 0.23 -0.04 -0.03 0.02 -0.02 0.02 -0.03 20 8 -0.10 0.13 -0.25 -0.07 -0.02 0.02 -0.07 0.00 0.03 7 8 9 A A A Frequencies -- 220.2692 241.8237 259.6765 Red. masses -- 1.0515 1.2667 3.0083 Frc consts -- 0.0301 0.0436 0.1195 IR Inten -- 40.8072 47.8347 0.8473 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.02 -0.34 -0.26 0.01 0.33 0.33 0.05 -0.19 2 6 0.00 -0.01 -0.01 -0.02 -0.03 0.00 0.17 0.09 -0.08 3 1 -0.28 -0.25 0.04 0.28 0.20 -0.04 0.21 -0.04 -0.07 4 1 0.10 0.23 0.25 -0.11 -0.30 -0.26 0.14 0.33 -0.13 5 6 0.01 0.00 0.00 0.03 0.02 0.02 0.00 0.04 0.08 6 1 0.00 -0.01 0.00 0.04 0.05 0.01 -0.07 0.07 0.08 7 6 0.01 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.11 8 1 0.02 0.03 0.01 -0.05 -0.04 -0.03 -0.03 0.03 0.10 9 1 0.01 0.00 0.04 0.01 0.01 -0.09 0.04 -0.05 0.14 10 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.05 0.02 11 1 0.01 -0.01 0.00 -0.02 0.02 -0.02 0.11 -0.04 0.04 12 6 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.05 0.02 13 1 0.05 -0.10 0.23 -0.03 0.00 0.02 -0.13 0.11 -0.28 14 1 -0.25 0.00 -0.06 -0.02 -0.05 0.01 0.31 -0.09 0.10 15 1 0.16 0.07 -0.15 -0.03 0.00 0.04 -0.29 -0.18 0.24 16 8 0.00 0.01 -0.02 0.07 0.00 0.06 0.06 0.03 0.05 17 8 0.01 0.03 0.02 0.02 0.06 -0.01 0.03 -0.11 -0.02 18 1 -0.11 -0.50 -0.36 -0.20 -0.53 -0.41 0.03 -0.19 -0.08 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.09 -0.16 20 8 -0.02 0.00 0.01 -0.03 -0.01 0.01 -0.13 -0.02 0.02 10 11 12 A A A Frequencies -- 297.9450 323.5099 412.3854 Red. masses -- 3.3038 2.8447 3.2859 Frc consts -- 0.1728 0.1754 0.3292 IR Inten -- 0.2067 3.8120 1.8717 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.15 -0.05 -0.29 0.00 -0.01 -0.37 0.11 -0.13 2 6 -0.09 0.13 -0.04 -0.14 -0.07 0.03 -0.13 -0.01 -0.02 3 1 -0.05 0.11 -0.04 -0.19 -0.10 0.04 -0.13 -0.16 0.00 4 1 -0.11 0.12 -0.08 -0.10 -0.24 0.09 -0.11 -0.22 0.00 5 6 -0.09 0.15 0.04 0.01 0.02 -0.02 0.01 0.12 0.06 6 1 -0.10 0.22 0.03 -0.06 -0.04 0.00 -0.01 0.13 0.06 7 6 -0.08 -0.02 0.00 0.05 0.07 0.13 0.05 -0.09 0.03 8 1 -0.18 -0.13 0.03 0.20 0.35 0.07 -0.07 -0.25 0.06 9 1 0.02 -0.04 -0.14 0.10 0.01 0.44 0.12 -0.08 -0.19 10 6 -0.06 -0.04 0.02 0.00 -0.08 0.00 0.17 -0.08 -0.02 11 1 -0.08 -0.08 0.01 0.07 -0.10 0.01 0.26 -0.11 -0.01 12 6 0.24 -0.04 -0.01 0.12 -0.11 0.04 -0.09 -0.10 -0.03 13 1 0.37 -0.33 -0.01 0.15 -0.18 -0.05 -0.21 0.18 0.06 14 1 0.24 0.05 0.00 0.26 -0.15 0.08 -0.18 -0.19 -0.06 15 1 0.44 0.18 -0.01 0.11 -0.02 0.18 -0.25 -0.32 -0.08 16 8 0.01 0.11 0.06 0.02 0.04 -0.09 -0.07 0.15 -0.02 17 8 -0.02 -0.13 -0.03 0.07 0.14 0.00 -0.04 -0.08 -0.01 18 1 0.01 -0.20 -0.09 0.10 0.20 0.04 0.08 -0.05 -0.02 19 8 -0.04 -0.07 0.03 -0.05 0.00 -0.09 0.18 0.05 -0.01 20 8 0.09 -0.05 -0.05 -0.11 -0.04 -0.01 -0.03 0.06 0.05 13 14 15 A A A Frequencies -- 428.3173 496.7439 541.0936 Red. masses -- 2.6336 2.8168 4.1824 Frc consts -- 0.2847 0.4095 0.7215 IR Inten -- 2.3434 4.0052 12.9682 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.02 -0.06 -0.06 -0.04 -0.23 -0.09 0.04 0.05 2 6 -0.01 -0.06 0.01 0.11 -0.16 0.01 -0.03 0.03 0.00 3 1 0.00 -0.16 0.02 0.33 -0.52 0.03 -0.17 0.12 0.00 4 1 -0.01 -0.12 0.01 0.03 -0.20 -0.20 0.04 -0.10 0.14 5 6 0.02 0.00 0.05 0.07 0.01 0.20 0.06 0.03 -0.10 6 1 -0.02 -0.04 0.06 0.09 -0.11 0.21 0.10 0.09 -0.11 7 6 -0.05 -0.16 0.04 -0.04 0.08 -0.02 0.14 0.00 -0.02 8 1 -0.16 -0.56 0.11 -0.30 0.01 0.01 0.28 -0.19 0.00 9 1 0.01 -0.12 -0.38 -0.04 0.10 -0.17 0.06 0.05 -0.15 10 6 -0.04 -0.04 0.18 -0.02 0.09 -0.10 0.12 0.08 0.15 11 1 0.03 -0.06 0.19 -0.07 0.12 -0.10 0.23 0.20 0.17 12 6 -0.03 0.07 -0.04 0.04 0.06 0.03 0.05 0.23 0.06 13 1 -0.02 0.04 -0.16 0.08 -0.02 0.06 0.07 0.19 -0.05 14 1 -0.06 0.38 -0.03 0.08 -0.05 0.03 0.04 0.51 0.08 15 1 0.00 -0.05 -0.25 0.08 0.20 0.15 0.10 0.15 -0.12 16 8 0.05 0.05 -0.08 -0.07 0.11 -0.07 -0.04 0.00 0.04 17 8 0.10 0.08 -0.03 -0.02 -0.02 0.00 -0.08 -0.06 0.02 18 1 0.12 0.11 -0.02 0.10 0.06 0.02 -0.05 -0.07 0.01 19 8 -0.12 0.05 -0.03 0.00 -0.07 0.01 0.04 -0.13 -0.10 20 8 0.05 0.00 -0.01 -0.05 -0.05 -0.01 -0.21 -0.14 -0.04 16 17 18 A A A Frequencies -- 584.9959 829.0745 854.1857 Red. masses -- 3.5516 2.6641 2.3844 Frc consts -- 0.7161 1.0789 1.0250 IR Inten -- 4.4866 6.8791 2.2389 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.03 -0.01 -0.09 0.12 -0.12 -0.04 0.02 0.03 2 6 0.07 -0.08 0.03 -0.04 0.07 -0.01 -0.01 0.01 -0.02 3 1 -0.03 -0.13 0.04 0.04 -0.05 0.00 -0.10 0.08 -0.02 4 1 0.13 -0.37 0.13 -0.08 0.09 -0.09 0.03 -0.05 0.07 5 6 0.18 0.06 -0.07 0.05 0.06 0.06 0.00 -0.02 -0.01 6 1 0.38 0.11 -0.09 -0.13 -0.13 0.09 -0.04 0.04 -0.01 7 6 0.17 0.01 -0.08 0.12 0.19 0.03 0.01 -0.10 0.05 8 1 0.41 0.21 -0.13 -0.17 -0.37 0.14 0.03 0.02 0.03 9 1 0.23 -0.05 0.22 0.22 0.24 -0.61 -0.06 -0.08 0.13 10 6 -0.10 -0.06 0.06 0.07 0.02 0.03 0.16 0.04 -0.10 11 1 -0.21 -0.05 0.04 0.02 -0.14 0.02 -0.03 -0.26 -0.14 12 6 -0.01 -0.05 -0.02 0.02 -0.09 -0.05 0.08 0.10 -0.02 13 1 0.01 -0.12 -0.06 0.00 -0.03 0.04 -0.10 0.56 0.39 14 1 -0.02 0.05 -0.01 0.00 -0.21 -0.06 -0.14 -0.41 -0.10 15 1 0.04 -0.03 -0.07 -0.02 -0.09 0.01 -0.18 -0.04 0.17 16 8 -0.08 0.09 0.03 0.01 -0.16 -0.07 0.00 0.03 0.02 17 8 -0.12 -0.10 0.02 -0.06 0.00 0.04 0.02 0.00 -0.01 18 1 -0.02 -0.09 0.00 -0.09 0.01 0.06 0.02 0.00 -0.01 19 8 -0.17 0.09 0.01 -0.10 0.00 0.01 -0.18 -0.03 0.06 20 8 0.10 0.04 0.00 0.01 0.00 -0.01 0.02 -0.02 -0.03 19 20 21 A A A Frequencies -- 900.5058 908.3959 972.2348 Red. masses -- 1.6306 2.3332 1.6528 Frc consts -- 0.7791 1.1344 0.9205 IR Inten -- 0.6266 2.3661 6.2859 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.22 -0.30 -0.32 0.25 -0.11 0.35 -0.26 0.10 2 6 -0.09 0.12 0.02 0.02 0.09 -0.03 -0.09 -0.07 0.03 3 1 0.25 -0.27 0.04 -0.18 0.00 -0.01 0.20 0.05 -0.01 4 1 -0.25 0.21 -0.34 0.10 -0.27 0.13 -0.21 0.42 -0.20 5 6 0.02 -0.02 0.10 0.10 0.05 0.01 -0.07 -0.04 0.02 6 1 0.24 -0.22 0.10 -0.05 -0.02 0.03 -0.01 -0.02 0.02 7 6 0.03 -0.07 -0.10 0.03 -0.12 0.11 0.15 -0.01 -0.01 8 1 0.15 0.25 -0.15 -0.08 -0.14 0.12 0.26 -0.21 0.01 9 1 0.09 -0.14 0.27 0.17 -0.17 0.04 0.25 -0.04 -0.13 10 6 0.01 -0.03 0.00 -0.14 -0.03 -0.10 -0.05 -0.04 -0.02 11 1 -0.07 0.13 0.00 -0.07 -0.19 -0.10 -0.05 -0.23 -0.03 12 6 0.01 0.03 0.04 -0.06 0.12 0.00 -0.03 0.07 -0.02 13 1 -0.03 0.12 -0.02 0.06 -0.12 0.08 0.04 -0.07 0.09 14 1 -0.06 0.18 0.03 0.11 -0.15 0.03 0.07 -0.17 -0.01 15 1 -0.01 -0.11 -0.11 0.04 0.49 0.34 0.01 0.30 0.23 16 8 0.00 -0.06 -0.02 0.01 -0.09 -0.04 -0.01 0.06 0.02 17 8 0.01 0.01 0.00 -0.02 0.00 0.02 0.01 0.00 -0.01 18 1 -0.04 0.01 0.02 -0.05 0.00 0.03 0.04 0.00 -0.02 19 8 -0.01 0.00 0.00 0.07 0.01 -0.01 0.01 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1017.4456 1044.9311 1063.4170 Red. masses -- 5.5008 1.7848 2.0890 Frc consts -- 3.3551 1.1482 1.3919 IR Inten -- 3.5757 6.4497 6.0030 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.24 0.15 0.12 -0.14 0.16 0.01 -0.04 0.12 2 6 -0.01 -0.09 0.02 0.01 -0.06 -0.02 -0.04 0.01 -0.07 3 1 0.09 0.08 -0.01 -0.09 0.16 -0.03 -0.23 0.27 -0.09 4 1 -0.02 0.15 0.00 0.08 0.00 0.14 0.03 0.05 0.10 5 6 -0.04 0.09 0.01 -0.02 0.10 0.05 0.01 -0.08 0.09 6 1 -0.14 0.09 0.01 -0.35 0.15 0.07 -0.25 -0.01 0.11 7 6 -0.05 -0.04 -0.03 0.05 0.02 -0.03 0.12 -0.09 0.04 8 1 -0.20 0.19 -0.05 -0.26 0.15 -0.03 -0.08 0.00 0.04 9 1 0.24 -0.18 0.14 0.48 -0.16 -0.02 0.10 -0.09 0.06 10 6 -0.03 -0.09 -0.03 -0.05 -0.08 -0.05 0.06 0.12 -0.10 11 1 -0.09 -0.02 -0.04 -0.17 0.10 -0.07 -0.02 0.55 -0.09 12 6 0.06 0.06 0.06 0.06 0.04 0.08 -0.07 -0.07 0.02 13 1 -0.07 0.35 0.09 -0.07 0.30 0.01 0.04 -0.36 -0.28 14 1 -0.14 0.17 0.02 -0.14 0.28 0.05 0.11 0.24 0.07 15 1 -0.09 -0.21 -0.10 -0.04 -0.23 -0.16 0.15 0.06 -0.15 16 8 0.33 0.03 -0.20 -0.10 -0.07 0.02 0.03 0.04 -0.01 17 8 -0.30 -0.01 0.17 0.07 0.01 -0.03 -0.03 0.00 0.01 18 1 0.14 0.04 0.06 -0.07 0.00 0.00 0.06 0.01 0.00 19 8 0.02 0.01 0.00 0.01 0.01 0.00 -0.07 -0.01 0.03 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 -- 1139.7683 1156.6973 1175.4542 Red. masses -- 2.4601 2.0343 2.1747 Frc consts -- 1.8829 1.6036 1.7703 IR Inten -- 20.3747 42.5324 8.1591 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.02 -0.12 0.31 -0.25 0.13 -0.06 0.05 -0.01 2 6 0.07 -0.04 0.14 -0.09 -0.07 -0.03 0.03 0.01 0.01 3 1 0.36 -0.46 0.17 0.10 0.25 -0.07 -0.03 -0.06 0.02 4 1 -0.02 -0.13 -0.09 -0.11 0.35 -0.03 0.05 -0.10 0.03 5 6 -0.14 0.20 -0.11 0.17 0.14 0.02 -0.05 0.00 0.00 6 1 -0.30 0.17 -0.10 0.50 0.29 -0.04 -0.14 -0.03 0.01 7 6 0.00 -0.09 0.02 -0.10 -0.04 0.03 -0.02 0.05 -0.08 8 1 0.28 -0.03 -0.01 -0.14 0.13 0.01 -0.20 0.21 -0.10 9 1 0.20 -0.17 0.07 -0.06 -0.07 0.15 -0.07 0.07 -0.04 10 6 0.06 0.10 -0.04 0.07 0.03 0.01 0.17 -0.17 -0.04 11 1 0.13 0.29 -0.02 0.21 0.00 0.03 0.19 -0.49 -0.06 12 6 -0.04 -0.03 -0.03 -0.04 -0.01 -0.02 -0.12 0.06 0.08 13 1 0.03 -0.19 -0.08 0.03 -0.15 -0.04 0.04 -0.28 -0.13 14 1 0.09 -0.06 0.00 0.10 -0.04 0.01 0.22 0.36 0.18 15 1 0.06 0.10 0.00 0.05 0.14 0.05 0.18 0.36 0.05 16 8 0.00 -0.07 -0.01 -0.05 -0.07 -0.04 0.01 0.00 0.01 17 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.02 -0.04 -0.01 0.01 0.00 0.00 0.00 19 8 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.06 -0.02 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.05 0.02 28 29 30 A A A Frequencies -- 1193.2673 1276.9376 1278.7382 Red. masses -- 2.3255 2.4126 2.4138 Frc consts -- 1.9510 2.3178 2.3255 IR Inten -- 5.1326 17.3712 2.7300 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 0.16 0.03 0.01 -0.10 -0.04 -0.01 0.11 2 6 0.04 -0.01 -0.06 -0.02 0.01 0.04 0.02 -0.01 -0.03 3 1 -0.21 0.15 -0.05 0.07 -0.04 0.03 -0.07 0.03 -0.02 4 1 0.15 -0.11 0.20 -0.08 0.02 -0.11 0.08 -0.03 0.11 5 6 -0.06 0.05 0.17 0.04 -0.04 -0.09 -0.05 0.04 0.09 6 1 -0.32 0.14 0.18 -0.18 -0.19 -0.06 0.18 0.20 0.05 7 6 0.01 -0.03 -0.17 0.01 0.00 -0.01 0.00 0.00 -0.01 8 1 0.19 0.25 -0.22 -0.68 0.25 0.01 0.59 -0.21 -0.02 9 1 -0.04 -0.05 0.17 0.22 -0.09 0.05 -0.32 0.14 -0.05 10 6 0.03 0.02 0.17 0.05 -0.05 0.06 -0.01 0.01 -0.09 11 1 -0.01 0.03 0.17 0.10 0.31 0.09 0.17 -0.36 -0.08 12 6 -0.02 0.01 -0.11 -0.03 0.02 -0.05 -0.01 -0.02 0.07 13 1 0.06 -0.12 0.18 0.04 -0.10 0.09 -0.03 -0.02 -0.16 14 1 0.09 -0.43 -0.11 0.08 -0.15 -0.03 -0.03 0.20 0.08 15 1 -0.07 0.19 0.22 -0.03 0.15 0.13 0.07 -0.08 -0.14 16 8 0.01 -0.04 -0.04 0.00 0.03 0.03 0.00 -0.03 -0.03 17 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 18 1 -0.03 0.02 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 19 8 0.01 0.00 -0.01 0.02 0.16 0.11 0.02 0.16 0.11 20 8 -0.01 -0.01 0.00 -0.03 -0.15 -0.10 -0.02 -0.15 -0.10 31 32 33 A A A Frequencies -- 1312.2333 1366.1463 1373.9167 Red. masses -- 1.1691 1.2560 1.3329 Frc consts -- 1.1861 1.3811 1.4824 IR Inten -- 4.6455 6.1656 5.3975 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 0.06 -0.04 0.04 -0.09 -0.09 0.05 0.06 2 6 0.02 0.01 -0.04 0.00 -0.01 0.03 0.04 0.01 0.00 3 1 -0.10 0.02 -0.03 0.04 0.03 0.02 -0.10 -0.09 0.02 4 1 0.06 -0.09 0.06 -0.05 0.10 -0.07 0.02 -0.05 -0.03 5 6 -0.05 -0.03 0.01 0.05 -0.01 0.01 -0.11 -0.04 0.02 6 1 0.30 -0.22 0.01 -0.32 0.29 0.00 0.55 0.54 -0.10 7 6 -0.06 0.05 -0.01 0.04 0.00 -0.02 0.03 0.03 0.04 8 1 0.13 -0.08 -0.01 0.04 -0.03 -0.02 -0.10 -0.06 0.06 9 1 0.55 -0.21 0.01 -0.40 0.17 0.00 0.03 0.04 -0.04 10 6 -0.03 0.00 -0.02 -0.07 -0.08 -0.04 0.03 -0.08 0.00 11 1 0.65 0.10 0.09 0.62 0.32 0.08 -0.26 0.41 -0.01 12 6 0.01 0.01 -0.01 0.03 0.00 -0.02 -0.01 0.01 -0.03 13 1 0.01 0.01 0.00 -0.04 0.16 0.08 0.00 0.04 0.12 14 1 -0.01 -0.05 -0.02 -0.06 0.09 -0.03 0.05 0.04 -0.01 15 1 -0.02 0.01 0.02 -0.02 0.07 0.14 -0.01 0.10 0.10 16 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.01 0.00 -0.01 0.07 0.00 -0.03 0.14 0.00 -0.06 19 8 -0.02 -0.01 0.02 -0.02 -0.02 0.02 0.00 0.01 0.00 20 8 0.01 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1383.2081 1408.2147 1415.7457 Red. masses -- 1.2029 1.2208 1.2988 Frc consts -- 1.3559 1.4263 1.5337 IR Inten -- 10.2556 57.5289 6.1830 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.09 -0.13 0.13 -0.07 0.09 -0.38 0.18 -0.28 2 6 0.01 0.00 0.04 -0.03 0.02 -0.03 0.06 -0.09 0.05 3 1 -0.05 0.04 0.04 0.14 -0.09 -0.02 -0.20 0.42 0.00 4 1 -0.08 0.07 -0.15 0.06 -0.09 0.16 -0.08 0.37 -0.22 5 6 0.02 -0.07 0.00 0.04 0.03 0.01 0.03 0.00 0.00 6 1 -0.14 0.52 -0.06 -0.13 -0.27 0.06 -0.14 -0.06 0.01 7 6 -0.01 0.00 -0.02 -0.06 0.02 0.01 -0.08 0.03 0.01 8 1 -0.10 0.02 -0.02 0.30 -0.08 -0.01 0.32 -0.12 0.00 9 1 0.23 -0.11 0.07 0.00 0.01 -0.06 0.17 -0.07 -0.04 10 6 -0.01 0.08 0.01 0.03 -0.05 -0.01 0.04 -0.03 -0.01 11 1 0.10 -0.35 0.00 -0.17 0.20 -0.02 -0.22 0.16 -0.03 12 6 0.00 0.01 0.03 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 1 0.05 -0.13 -0.13 -0.04 0.09 0.08 -0.04 0.07 0.09 14 1 -0.05 -0.12 0.00 0.06 0.08 0.01 0.10 0.07 0.02 15 1 -0.03 -0.14 -0.12 0.05 0.11 0.06 0.06 0.10 0.03 16 8 -0.01 -0.02 0.01 -0.01 -0.03 0.04 0.00 0.01 0.00 17 8 -0.03 0.02 -0.01 -0.03 0.02 -0.02 0.00 0.00 0.00 18 1 0.51 0.01 -0.21 0.71 0.02 -0.29 -0.09 0.00 0.04 19 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1424.6187 1428.3457 1473.6095 Red. masses -- 1.5457 1.3668 1.0849 Frc consts -- 1.8483 1.6429 1.3880 IR Inten -- 36.7058 10.9744 3.3080 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.07 0.01 -0.13 0.03 -0.01 0.03 0.01 -0.14 2 6 -0.06 0.07 0.00 0.02 -0.04 0.00 -0.01 -0.01 0.00 3 1 0.18 -0.17 0.01 -0.04 0.11 -0.01 0.12 0.12 -0.02 4 1 -0.01 -0.24 0.07 0.02 0.14 0.01 0.04 -0.06 0.10 5 6 0.09 -0.09 0.01 -0.02 0.05 0.00 -0.01 0.02 0.00 6 1 -0.31 0.38 -0.01 0.09 -0.23 0.02 0.00 -0.04 0.01 7 6 -0.10 0.05 0.00 0.02 0.00 0.01 0.02 0.05 -0.06 8 1 0.33 -0.18 0.00 0.00 -0.03 0.02 -0.21 -0.62 0.08 9 1 0.20 -0.07 -0.01 -0.20 0.09 -0.01 -0.07 -0.03 0.65 10 6 0.04 -0.06 -0.01 0.01 -0.07 -0.02 0.00 0.00 0.00 11 1 -0.14 0.21 -0.03 0.01 0.22 -0.01 -0.02 -0.01 -0.01 12 6 -0.01 0.06 0.02 0.01 0.13 0.05 -0.01 0.00 0.00 13 1 0.09 -0.18 -0.05 0.23 -0.42 -0.26 -0.03 0.06 0.08 14 1 0.03 -0.20 0.00 -0.15 -0.47 -0.04 0.17 -0.03 0.04 15 1 -0.07 -0.10 -0.11 -0.21 -0.32 -0.22 0.08 0.00 -0.13 16 8 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 17 8 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.36 -0.01 0.15 0.13 0.00 -0.06 0.01 0.00 -0.01 19 8 0.00 0.01 0.00 -0.01 0.00 0.00 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 -- 1491.6101 1499.9411 1506.1344 Red. masses -- 1.0551 1.0421 1.0584 Frc consts -- 1.3831 1.3813 1.4146 IR Inten -- 4.6025 5.0651 7.2725 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.01 0.60 -0.02 0.01 0.00 0.12 -0.03 -0.09 2 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 3 1 -0.24 -0.50 0.06 0.03 0.00 0.00 -0.10 0.07 0.01 4 1 -0.05 0.39 -0.13 0.01 0.03 0.03 -0.04 -0.13 -0.11 5 6 0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 -0.11 -0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.01 7 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 8 1 -0.02 -0.13 0.02 0.02 0.02 0.00 0.02 0.17 -0.02 9 1 0.00 -0.02 0.13 -0.01 0.00 -0.03 -0.05 0.04 -0.18 10 6 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.04 -0.01 0.00 11 1 0.00 0.01 0.00 0.04 -0.07 -0.02 0.07 0.03 0.02 12 6 -0.01 0.00 0.00 -0.01 0.02 -0.04 -0.04 0.02 0.01 13 1 -0.02 0.05 0.04 0.20 -0.32 0.59 -0.10 0.21 0.20 14 1 0.12 -0.06 0.03 0.32 0.34 0.08 0.54 -0.30 0.12 15 1 0.06 -0.01 -0.11 -0.38 -0.36 0.03 0.28 -0.05 -0.53 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 -0.02 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 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 -- 1510.2841 3017.4345 3057.7907 Red. masses -- 1.0518 1.0840 1.0394 Frc consts -- 1.4135 5.8150 5.7261 IR Inten -- 5.9102 26.5123 7.5796 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.13 0.01 -0.02 -0.03 -0.01 -0.22 -0.51 -0.12 2 6 -0.03 -0.02 -0.03 0.00 0.00 0.01 -0.02 0.04 -0.03 3 1 0.56 0.00 -0.06 0.00 -0.01 -0.06 0.04 0.08 0.62 4 1 0.21 0.32 0.55 0.03 0.00 -0.01 0.38 0.03 -0.17 5 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.08 0.00 0.00 0.00 6 1 0.00 0.10 -0.03 0.08 0.12 0.98 0.00 0.00 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 8 1 -0.03 0.11 -0.01 -0.01 -0.02 -0.11 -0.02 -0.05 -0.26 9 1 0.05 -0.01 -0.10 0.00 0.00 0.00 0.06 0.15 0.03 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.02 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.07 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.6014 3064.3287 3078.7633 Red. masses -- 1.0607 1.0384 1.0833 Frc consts -- 5.8618 5.7448 6.0497 IR Inten -- 15.1374 12.3231 18.6571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.18 -0.04 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 0.20 0.00 0.00 0.02 0.00 0.00 0.01 4 1 0.14 0.01 -0.06 0.01 0.00 -0.01 0.02 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.08 0.00 0.00 0.00 0.00 0.01 0.04 7 6 0.01 0.02 -0.06 0.00 0.00 -0.01 0.01 0.01 -0.01 8 1 0.06 0.13 0.77 0.01 0.01 0.07 0.02 0.03 0.17 9 1 -0.17 -0.41 -0.07 -0.01 -0.03 -0.01 -0.08 -0.20 -0.03 10 6 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.08 11 1 0.04 0.01 -0.24 0.01 0.00 -0.10 -0.13 -0.06 0.93 12 6 0.00 0.00 0.00 0.01 -0.04 -0.03 0.00 -0.01 0.01 13 1 -0.05 -0.02 0.00 0.38 0.16 -0.04 0.07 0.03 0.00 14 1 0.01 0.01 -0.06 -0.16 -0.06 0.67 0.01 0.01 -0.04 15 1 0.05 -0.04 0.04 -0.38 0.34 -0.27 -0.09 0.08 -0.06 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 -- 3122.4910 3133.7982 3139.6243 Red. masses -- 1.1013 1.1023 1.1024 Frc consts -- 6.3266 6.3779 6.4027 IR Inten -- 3.0307 22.3319 21.5310 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.18 -0.04 0.27 0.63 0.13 0.01 0.03 0.01 2 6 0.01 0.02 0.02 -0.02 -0.06 -0.06 0.00 0.00 0.00 3 1 -0.01 -0.02 -0.19 0.04 0.06 0.64 0.00 0.00 0.03 4 1 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.01 0.03 0.01 0.01 0.09 0.00 0.00 0.01 7 6 -0.03 -0.07 -0.05 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 8 1 0.03 0.07 0.47 0.01 0.02 0.14 0.01 0.01 0.06 9 1 0.31 0.75 0.10 0.09 0.21 0.03 0.02 0.06 0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.01 -0.01 0.09 0.00 0.00 0.01 -0.02 -0.01 0.15 12 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.04 -0.08 13 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.12 -0.05 -0.01 14 1 0.01 0.01 -0.05 0.01 0.00 -0.04 -0.16 -0.04 0.65 15 1 -0.04 0.04 -0.03 -0.04 0.03 -0.02 0.47 -0.42 0.31 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 -- 3155.4023 3168.4092 3828.7881 Red. masses -- 1.1012 1.1004 1.0686 Frc consts -- 6.4602 6.5084 9.2293 IR Inten -- 10.7354 3.7651 32.9178 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.27 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.04 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.82 0.04 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.09 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.82 0.37 -0.07 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.04 0.01 -0.21 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.24 -0.23 0.17 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 0.02 -0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.61 -0.75 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 -- 670.475392079.363612501.58490 X 0.99912 -0.04161 -0.00483 Y 0.04153 0.99900 -0.01661 Z 0.00552 0.01640 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12918 0.04165 0.03462 Rotational constants (GHZ): 2.69173 0.86793 0.72144 Zero-point vibrational energy 435460.6 (Joules/Mol) 104.07759 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.74 131.75 162.36 183.00 267.33 (Kelvin) 308.29 316.92 347.93 373.62 428.68 465.46 593.33 616.25 714.70 778.51 841.68 1192.85 1228.98 1295.63 1306.98 1398.83 1463.88 1503.42 1530.02 1639.87 1664.23 1691.21 1716.84 1837.23 1839.82 1888.01 1965.58 1976.76 1990.13 2026.10 2036.94 2049.71 2055.07 2120.19 2146.09 2158.08 2166.99 2172.96 4341.41 4399.47 4406.39 4408.88 4429.65 4492.56 4508.83 4517.21 4539.91 4558.63 5508.77 Zero-point correction= 0.165858 (Hartree/Particle) Thermal correction to Energy= 0.176886 Thermal correction to Enthalpy= 0.177830 Thermal correction to Gibbs Free Energy= 0.128136 Sum of electronic and zero-point Energies= -497.699215 Sum of electronic and thermal Energies= -497.688188 Sum of electronic and thermal Enthalpies= -497.687244 Sum of electronic and thermal Free Energies= -497.736938 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.997 38.481 104.590 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.635 Vibrational 109.220 32.519 32.964 Vibration 1 0.594 1.984 5.803 Vibration 2 0.602 1.955 3.626 Vibration 3 0.607 1.939 3.219 Vibration 4 0.611 1.926 2.988 Vibration 5 0.632 1.859 2.269 Vibration 6 0.644 1.819 2.007 Vibration 7 0.647 1.810 1.957 Vibration 8 0.658 1.776 1.789 Vibration 9 0.668 1.746 1.664 Vibration 10 0.691 1.678 1.428 Vibration 11 0.708 1.628 1.292 Vibration 12 0.776 1.443 0.918 Vibration 13 0.790 1.409 0.864 Vibration 14 0.852 1.257 0.666 Vibration 15 0.896 1.159 0.563 Vibration 16 0.942 1.064 0.476 Q Log10(Q) Ln(Q) Total Bot 0.115292D-58 -58.938201 -135.710222 Total V=0 0.224447D+18 17.351114 39.952417 Vib (Bot) 0.139761D-72 -72.854614 -167.753949 Vib (Bot) 1 0.680975D+01 0.833131 1.918355 Vib (Bot) 2 0.224470D+01 0.351158 0.808572 Vib (Bot) 3 0.181391D+01 0.258615 0.595482 Vib (Bot) 4 0.160396D+01 0.205193 0.472473 Vib (Bot) 5 0.107881D+01 0.032943 0.075855 Vib (Bot) 6 0.925323D+00 -0.033707 -0.077613 Vib (Bot) 7 0.897908D+00 -0.046768 -0.107688 Vib (Bot) 8 0.810166D+00 -0.091426 -0.210516 Vib (Bot) 9 0.748095D+00 -0.126043 -0.290226 Vib (Bot) 10 0.639031D+00 -0.194478 -0.447802 Vib (Bot) 11 0.579848D+00 -0.236686 -0.544989 Vib (Bot) 12 0.428255D+00 -0.368298 -0.848037 Vib (Bot) 13 0.407332D+00 -0.390052 -0.898127 Vib (Bot) 14 0.331816D+00 -0.479103 -1.103175 Vib (Bot) 15 0.292502D+00 -0.533871 -1.229283 Vib (Bot) 16 0.259180D+00 -0.586399 -1.350234 Vib (V=0) 0.272082D+04 3.434701 7.908690 Vib (V=0) 1 0.732808D+01 0.864990 1.991713 Vib (V=0) 2 0.279971D+01 0.447113 1.029517 Vib (V=0) 3 0.238156D+01 0.376861 0.867754 Vib (V=0) 4 0.218008D+01 0.338473 0.779363 Vib (V=0) 5 0.168904D+01 0.227641 0.524162 Vib (V=0) 6 0.155177D+01 0.190828 0.439397 Vib (V=0) 7 0.152773D+01 0.184048 0.423786 Vib (V=0) 8 0.145203D+01 0.161977 0.372966 Vib (V=0) 9 0.139980D+01 0.146067 0.336332 Vib (V=0) 10 0.131139D+01 0.117733 0.271091 Vib (V=0) 11 0.126565D+01 0.102314 0.235588 Vib (V=0) 12 0.115833D+01 0.063833 0.146982 Vib (V=0) 13 0.114492D+01 0.058774 0.135333 Vib (V=0) 14 0.110008D+01 0.041426 0.095387 Vib (V=0) 15 0.107927D+01 0.033131 0.076288 Vib (V=0) 16 0.106318D+01 0.026608 0.061266 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.668514D+06 5.825111 13.412813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000332 0.000002325 0.000002623 2 6 -0.000003433 0.000006067 -0.000000867 3 1 0.000000001 -0.000004522 -0.000004407 4 1 -0.000014375 -0.000003555 0.000003855 5 6 0.000008158 -0.000034425 0.000001008 6 1 -0.000008516 -0.000001555 0.000006386 7 6 -0.000001821 -0.000009029 0.000011603 8 1 0.000006671 -0.000001990 -0.000008201 9 1 0.000001849 0.000003064 0.000007277 10 6 -0.000044394 -0.000021673 -0.000043988 11 1 0.000004617 0.000004047 0.000007559 12 6 -0.000006747 0.000008914 0.000011856 13 1 -0.000001265 -0.000012697 -0.000005995 14 1 -0.000000065 0.000002499 -0.000004385 15 1 0.000008016 -0.000003048 0.000003056 16 8 0.000004528 0.000014186 0.000006688 17 8 -0.000017789 0.000034751 -0.000034073 18 1 0.000019099 -0.000021287 0.000022485 19 8 0.000015253 0.000004820 -0.000000621 20 8 0.000030546 0.000033109 0.000018142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044394 RMS 0.000015296 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061982 RMS 0.000012721 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 --- 0.00119 0.00207 0.00234 0.00340 0.00580 Eigenvalues --- 0.00608 0.01077 0.03373 0.03792 0.04039 Eigenvalues --- 0.04192 0.04384 0.04461 0.04523 0.04613 Eigenvalues --- 0.05300 0.05541 0.06783 0.07090 0.07486 Eigenvalues --- 0.11144 0.12433 0.12596 0.13328 0.13617 Eigenvalues --- 0.14246 0.14626 0.17841 0.18015 0.18748 Eigenvalues --- 0.18999 0.19927 0.22452 0.24145 0.27152 Eigenvalues --- 0.29001 0.30092 0.30506 0.32110 0.33303 Eigenvalues --- 0.33539 0.33970 0.34103 0.34133 0.34240 Eigenvalues --- 0.34399 0.34862 0.35014 0.35126 0.35411 Eigenvalues --- 0.36285 0.43160 0.52558 0.53897 Angle between quadratic step and forces= 82.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00135410 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00000 -0.00001 -0.00001 2.05977 R2 2.06040 -0.00001 0.00000 -0.00002 -0.00002 2.06039 R3 2.05493 -0.00001 0.00000 -0.00003 -0.00003 2.05490 R4 2.86648 -0.00001 0.00000 -0.00008 -0.00008 2.86640 R5 2.07161 -0.00001 0.00000 -0.00003 -0.00003 2.07158 R6 2.87591 -0.00001 0.00000 -0.00002 -0.00002 2.87589 R7 2.69693 0.00003 0.00000 0.00009 0.00009 2.69702 R8 2.06402 -0.00001 0.00000 -0.00003 -0.00003 2.06400 R9 2.05981 0.00000 0.00000 -0.00003 -0.00003 2.05978 R10 2.87889 0.00001 0.00000 0.00011 0.00011 2.87900 R11 2.06255 -0.00001 0.00000 -0.00003 -0.00003 2.06253 R12 2.85579 0.00000 0.00000 0.00002 0.00002 2.85581 R13 2.76834 -0.00005 0.00000 -0.00024 -0.00024 2.76810 R14 2.05451 -0.00001 0.00000 -0.00001 -0.00001 2.05450 R15 2.06017 0.00000 0.00000 -0.00001 -0.00001 2.06016 R16 2.05755 -0.00001 0.00000 -0.00003 -0.00003 2.05752 R17 2.68978 0.00001 0.00000 0.00000 0.00000 2.68978 R18 1.81874 -0.00003 0.00000 -0.00007 -0.00007 1.81867 R19 2.45383 -0.00004 0.00000 -0.00004 -0.00004 2.45379 A1 1.89743 0.00000 0.00000 -0.00003 -0.00003 1.89740 A2 1.89319 0.00000 0.00000 -0.00003 -0.00003 1.89316 A3 1.92054 0.00000 0.00000 -0.00002 -0.00002 1.92052 A4 1.89763 0.00000 0.00000 0.00001 0.00001 1.89764 A5 1.92522 0.00001 0.00000 0.00006 0.00006 1.92528 A6 1.92913 0.00000 0.00000 0.00001 0.00001 1.92914 A7 1.91846 0.00000 0.00000 0.00006 0.00006 1.91851 A8 1.95553 0.00000 0.00000 0.00009 0.00009 1.95562 A9 1.94796 0.00001 0.00000 0.00008 0.00008 1.94804 A10 1.90563 0.00000 0.00000 -0.00010 -0.00010 1.90553 A11 1.88579 0.00000 0.00000 -0.00001 -0.00001 1.88578 A12 1.84788 -0.00001 0.00000 -0.00014 -0.00014 1.84774 A13 1.91424 0.00000 0.00000 -0.00004 -0.00004 1.91420 A14 1.85837 0.00001 0.00000 0.00006 0.00006 1.85843 A15 1.99933 -0.00002 0.00000 -0.00022 -0.00022 1.99911 A16 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A17 1.92377 0.00001 0.00000 0.00005 0.00005 1.92382 A18 1.88256 0.00001 0.00000 0.00018 0.00018 1.88273 A19 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A20 2.01211 -0.00001 0.00000 -0.00024 -0.00024 2.01187 A21 1.90700 0.00000 0.00000 0.00016 0.00016 1.90716 A22 1.94363 0.00000 0.00000 -0.00004 -0.00004 1.94359 A23 1.83796 0.00000 0.00000 0.00010 0.00010 1.83806 A24 1.83142 0.00000 0.00000 0.00006 0.00006 1.83148 A25 1.90886 -0.00002 0.00000 -0.00017 -0.00017 1.90868 A26 1.92457 0.00000 0.00000 0.00000 0.00000 1.92456 A27 1.93514 0.00000 0.00000 0.00008 0.00008 1.93522 A28 1.89017 0.00001 0.00000 0.00008 0.00008 1.89025 A29 1.90678 0.00001 0.00000 0.00000 0.00000 1.90678 A30 1.89768 0.00000 0.00000 0.00001 0.00001 1.89769 A31 1.89243 0.00003 0.00000 0.00006 0.00006 1.89249 A32 1.76983 0.00002 0.00000 0.00005 0.00005 1.76988 A33 1.96036 -0.00006 0.00000 -0.00015 -0.00015 1.96021 D1 -1.02206 0.00000 0.00000 -0.00010 -0.00010 -1.02216 D2 1.10007 0.00000 0.00000 -0.00012 -0.00012 1.09995 D3 -3.11413 -0.00001 0.00000 -0.00018 -0.00018 -3.11431 D4 -3.11546 0.00001 0.00000 -0.00009 -0.00009 -3.11554 D5 -0.99333 0.00000 0.00000 -0.00011 -0.00011 -0.99344 D6 1.07566 -0.00001 0.00000 -0.00017 -0.00017 1.07549 D7 1.06856 0.00000 0.00000 -0.00014 -0.00014 1.06842 D8 -3.09250 0.00000 0.00000 -0.00016 -0.00016 -3.09266 D9 -1.02351 -0.00001 0.00000 -0.00022 -0.00022 -1.02373 D10 1.03819 0.00000 0.00000 -0.00050 -0.00050 1.03769 D11 -0.99212 0.00000 0.00000 -0.00051 -0.00051 -0.99263 D12 -3.07133 0.00000 0.00000 -0.00064 -0.00064 -3.07197 D13 -3.11552 0.00000 0.00000 -0.00044 -0.00044 -3.11595 D14 1.13736 0.00000 0.00000 -0.00045 -0.00045 1.13691 D15 -0.94185 0.00000 0.00000 -0.00057 -0.00057 -0.94243 D16 -1.08914 -0.00001 0.00000 -0.00056 -0.00056 -1.08970 D17 -3.11945 -0.00001 0.00000 -0.00057 -0.00057 -3.12002 D18 1.08452 -0.00001 0.00000 -0.00070 -0.00070 1.08382 D19 1.12915 0.00001 0.00000 0.00041 0.00041 1.12955 D20 -0.98207 0.00000 0.00000 0.00029 0.00029 -0.98178 D21 -3.02186 0.00001 0.00000 0.00048 0.00048 -3.02138 D22 0.63985 0.00000 0.00000 -0.00175 -0.00175 0.63810 D23 -1.57640 0.00000 0.00000 -0.00150 -0.00150 -1.57790 D24 2.65012 0.00000 0.00000 -0.00154 -0.00154 2.64858 D25 2.80846 -0.00001 0.00000 -0.00193 -0.00193 2.80652 D26 0.59221 -0.00001 0.00000 -0.00168 -0.00168 0.59053 D27 -1.46445 0.00000 0.00000 -0.00173 -0.00173 -1.46618 D28 -1.42574 0.00000 0.00000 -0.00181 -0.00181 -1.42754 D29 2.64120 0.00000 0.00000 -0.00156 -0.00156 2.63964 D30 0.58454 0.00000 0.00000 -0.00160 -0.00160 0.58294 D31 1.04927 0.00000 0.00000 -0.00058 -0.00058 1.04869 D32 -1.02744 0.00000 0.00000 -0.00057 -0.00057 -1.02801 D33 -3.13014 0.00000 0.00000 -0.00064 -0.00064 -3.13078 D34 -1.15557 0.00000 0.00000 -0.00034 -0.00034 -1.15592 D35 3.05090 0.00000 0.00000 -0.00034 -0.00034 3.05056 D36 0.94820 0.00000 0.00000 -0.00040 -0.00040 0.94780 D37 -3.13536 0.00000 0.00000 -0.00047 -0.00047 -3.13584 D38 1.07111 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33,-0.00000262,0.00000343,-0.00000607,0.00000087,0.,0.00000452,0.00000 441,0.00001438,0.00000355,-0.00000385,-0.00000816,0.00003442,-0.000001 01,0.00000852,0.00000156,-0.00000639,0.00000182,0.00000903,-0.00001160 ,-0.00000667,0.00000199,0.00000820,-0.00000185,-0.00000306,-0.00000728 ,0.00004439,0.00002167,0.00004399,-0.00000462,-0.00000405,-0.00000756, 0.00000675,-0.00000891,-0.00001186,0.00000126,0.00001270,0.00000600,0. 00000006,-0.00000250,0.00000439,-0.00000802,0.00000305,-0.00000306,-0. 00000453,-0.00001419,-0.00000669,0.00001779,-0.00003475,0.00003407,-0. 00001910,0.00002129,-0.00002249,-0.00001525,-0.00000482,0.00000062,-0. 00003055,-0.00003311,-0.00001814\\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 3 days 2 hours 47 minutes 27.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 22:31:53 2017.