Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224642/Gau-46703.inp" -scrdir="/scratch/7224642/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 46710. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-r027.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 0.67882 2.59322 0.31685 6 -0.33304 2.18558 0.21967 1 -0.79845 2.15649 1.20974 1 -0.91647 2.86101 -0.41342 6 -0.31489 0.79605 -0.4207 1 0.17341 0.83539 -1.40219 6 0.39908 -0.24798 0.46017 1 -0.13973 -0.36075 1.40462 6 1.88601 0.00905 0.72687 1 2.25727 -0.83539 1.32069 1 1.95879 0.89094 1.37497 6 2.76889 0.19072 -0.51558 1 2.51099 1.09457 -1.07963 1 2.6892 -0.66614 -1.19311 1 3.8189 0.28231 -0.21645 8 -1.62588 0.36572 -0.79579 8 -2.43253 0.18062 0.40159 1 -2.35367 -0.79201 0.49377 8 0.33294 -1.56378 -0.19801 8 -0.81394 -2.19007 0.01241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 estimate D2E/DX2 ! ! R2 R(2,3) 1.0944 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5301 estimate D2E/DX2 ! ! R5 R(5,6) 1.0969 estimate D2E/DX2 ! ! R6 R(5,7) 1.5413 estimate D2E/DX2 ! ! R7 R(5,16) 1.4299 estimate D2E/DX2 ! ! R8 R(7,8) 1.0932 estimate D2E/DX2 ! ! R9 R(7,9) 1.5324 estimate D2E/DX2 ! ! R10 R(7,19) 1.4727 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.0968 estimate D2E/DX2 ! ! R13 R(9,12) 1.535 estimate D2E/DX2 ! ! R14 R(12,13) 1.0962 estimate D2E/DX2 ! ! R15 R(12,14) 1.0953 estimate D2E/DX2 ! ! R16 R(12,15) 1.0956 estimate D2E/DX2 ! ! R17 R(16,17) 1.4556 estimate D2E/DX2 ! ! R18 R(17,18) 0.9802 estimate D2E/DX2 ! ! R19 R(19,20) 1.3236 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8154 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3121 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.3576 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2445 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0713 estimate D2E/DX2 ! ! A6 A(4,2,5) 108.9496 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3149 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.4227 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.8523 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.235 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.6153 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.7627 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.5922 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.8065 estimate D2E/DX2 ! ! A15 A(5,7,19) 109.206 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.1944 estimate D2E/DX2 ! ! A17 A(8,7,19) 105.7721 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.7368 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.0661 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.5827 estimate D2E/DX2 ! ! A21 A(7,9,12) 115.9191 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.0573 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.5469 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.1787 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.2568 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.4859 estimate D2E/DX2 ! ! A27 A(9,12,15) 109.8853 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.0374 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.2794 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6993 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.3044 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.1468 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.9934 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.3144 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.8795 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -168.421 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.7663 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.5724 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 70.1271 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.0888 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.7172 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -49.0178 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 62.5353 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -62.8539 estimate D2E/DX2 ! ! D12 D(2,5,7,19) 177.9717 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -174.6613 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 59.9495 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -59.2249 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -64.2123 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 170.3986 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 51.2242 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -65.8469 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 177.0411 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 61.2097 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -177.3816 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 68.9901 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -54.8119 estimate D2E/DX2 ! ! D25 D(8,7,9,10) 57.5377 estimate D2E/DX2 ! ! D26 D(8,7,9,11) -56.0905 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -179.8926 estimate D2E/DX2 ! ! D28 D(19,7,9,10) -56.3244 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -169.9526 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 66.2453 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -82.1644 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 35.6993 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 152.5886 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 65.5066 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -55.8687 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -175.1975 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -173.242 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 65.3828 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -53.946 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -56.9345 estimate D2E/DX2 ! ! D41 D(11,9,12,14) -178.3098 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 62.3614 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -99.1175 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 0.678820 2.593219 0.316851 2 6 0 -0.333042 2.185577 0.219669 3 1 0 -0.798449 2.156486 1.209743 4 1 0 -0.916472 2.861010 -0.413418 5 6 0 -0.314890 0.796048 -0.420704 6 1 0 0.173407 0.835386 -1.402187 7 6 0 0.399077 -0.247975 0.460172 8 1 0 -0.139726 -0.360748 1.404624 9 6 0 1.886007 0.009052 0.726866 10 1 0 2.257266 -0.835392 1.320689 11 1 0 1.958785 0.890944 1.374966 12 6 0 2.768890 0.190715 -0.515576 13 1 0 2.510989 1.094565 -1.079630 14 1 0 2.689200 -0.666144 -1.193110 15 1 0 3.818898 0.282308 -0.216451 16 8 0 -1.625879 0.365717 -0.795789 17 8 0 -2.432530 0.180619 0.401589 18 1 0 -2.353666 -0.792006 0.493772 19 8 0 0.332939 -1.563782 -0.198011 20 8 0 -0.813944 -2.190070 0.012409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095208 0.000000 3 H 1.780538 1.094393 0.000000 4 H 1.774813 1.094257 1.773396 0.000000 5 C 2.182034 1.530097 2.177838 2.150819 0.000000 6 H 2.510082 2.170236 3.084151 2.503728 1.096946 7 C 2.858528 2.552649 2.788791 3.487064 1.541323 8 H 3.252566 2.815184 2.609284 3.779991 2.168106 9 C 2.881550 3.149395 3.471447 4.157860 2.603887 10 H 3.905708 4.128946 4.277971 5.171376 3.508566 11 H 2.378163 2.874588 3.038295 3.917471 2.898799 12 C 3.291406 3.760591 4.423448 4.552231 3.144062 13 H 2.748266 3.311646 4.161885 3.913011 2.917000 14 H 4.116437 4.388873 5.089660 5.103881 3.429165 15 H 3.935074 4.588163 5.183287 5.395575 4.170594 16 O 3.392841 2.452442 2.813122 2.622204 1.429883 17 O 3.938060 2.908746 2.688379 3.185461 2.353576 18 H 4.548299 3.608885 3.409534 4.029025 2.741312 19 O 4.203020 3.830885 4.135481 4.602848 2.457249 20 O 5.020048 4.406871 4.508481 5.070034 3.058356 6 7 8 9 10 6 H 0.000000 7 C 2.166328 0.000000 8 H 3.067080 1.093168 0.000000 9 C 2.854592 1.532367 2.167880 0.000000 10 H 3.814187 2.130356 2.444975 1.097062 0.000000 11 H 3.302005 2.136978 2.443637 1.096843 1.752790 12 C 2.817483 2.600105 3.528644 1.534974 2.164838 13 H 2.373922 2.938295 3.913533 2.198265 3.090411 14 H 2.937264 2.855323 3.852832 2.187994 2.556247 15 H 3.873173 3.526215 4.325750 2.168083 2.459827 16 O 1.955949 2.460590 2.752857 3.844351 4.582680 17 O 3.236238 2.864459 2.560490 4.334167 4.885817 18 H 3.553753 2.806188 2.432522 4.320978 4.684695 19 O 2.689144 1.472728 2.058918 2.396085 2.557349 20 O 3.482718 2.333162 2.395673 3.554760 3.602649 11 12 13 14 15 11 H 0.000000 12 C 2.172726 0.000000 13 H 2.524170 1.096182 0.000000 14 H 3.090800 1.095267 1.773340 0.000000 15 H 2.522512 1.095619 1.765068 1.769079 0.000000 16 O 4.223489 4.407169 4.210162 4.454493 5.476147 17 O 4.553644 5.281672 5.240962 5.430671 6.282728 18 H 4.712330 5.312730 5.449735 5.319014 6.305483 19 O 3.338160 3.018769 3.547952 2.710709 3.944654 20 O 4.363168 4.334006 4.799641 4.005951 5.256259 16 17 18 19 20 16 O 0.000000 17 O 1.455562 0.000000 18 H 1.879618 0.980162 0.000000 19 O 2.813765 3.324195 2.879592 0.000000 20 O 2.800798 2.896800 2.134722 1.323576 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 0.678821 2.593219 0.316851 2 6 0 -0.333041 2.185577 0.219669 3 1 0 -0.798449 2.156486 1.209743 4 1 0 -0.916471 2.861010 -0.413418 5 6 0 -0.314890 0.796048 -0.420704 6 1 0 0.173407 0.835386 -1.402187 7 6 0 0.399077 -0.247975 0.460172 8 1 0 -0.139726 -0.360748 1.404624 9 6 0 1.886007 0.009052 0.726866 10 1 0 2.257266 -0.835392 1.320689 11 1 0 1.958785 0.890944 1.374966 12 6 0 2.768890 0.190714 -0.515576 13 1 0 2.510989 1.094565 -1.079630 14 1 0 2.689200 -0.666145 -1.193110 15 1 0 3.818898 0.282307 -0.216451 16 8 0 -1.625879 0.365717 -0.795789 17 8 0 -2.432530 0.180619 0.401589 18 1 0 -2.353666 -0.792006 0.493772 19 8 0 0.332939 -1.563782 -0.198011 20 8 0 -0.813944 -2.190070 0.012409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0308214 1.3547647 0.9338022 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6418293618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6288298278 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-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) = -497.862724271 A.U. after 19 cycles NFock= 19 Conv=0.98D-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 -- -19.38121 -19.33651 -19.31652 -19.30521 -10.36796 Alpha occ. eigenvalues -- -10.36296 -10.31423 -10.29492 -10.29264 -1.30185 Alpha occ. eigenvalues -- -1.22112 -1.02633 -0.99444 -0.89743 -0.85670 Alpha occ. eigenvalues -- -0.79445 -0.74064 -0.68567 -0.63701 -0.61995 Alpha occ. eigenvalues -- -0.60819 -0.58299 -0.56584 -0.54225 -0.53719 Alpha occ. eigenvalues -- -0.52295 -0.50664 -0.49243 -0.48379 -0.46912 Alpha occ. eigenvalues -- -0.45464 -0.44848 -0.43127 -0.38987 -0.38718 Alpha occ. eigenvalues -- -0.37615 -0.35748 Alpha virt. eigenvalues -- 0.02602 0.03348 0.03690 0.04300 0.05389 Alpha virt. eigenvalues -- 0.05512 0.05864 0.06165 0.06598 0.07847 Alpha virt. eigenvalues -- 0.08388 0.08905 0.10230 0.10469 0.10985 Alpha virt. eigenvalues -- 0.11404 0.11742 0.11984 0.12321 0.12789 Alpha virt. eigenvalues -- 0.13724 0.13922 0.14243 0.14590 0.14749 Alpha virt. eigenvalues -- 0.15200 0.15665 0.16199 0.16628 0.17347 Alpha virt. eigenvalues -- 0.17961 0.18660 0.18988 0.19235 0.20456 Alpha virt. eigenvalues -- 0.20717 0.21243 0.21868 0.22303 0.22619 Alpha virt. eigenvalues -- 0.23579 0.23940 0.24416 0.24529 0.25421 Alpha virt. eigenvalues -- 0.25983 0.26490 0.26922 0.27015 0.28091 Alpha virt. eigenvalues -- 0.28689 0.29308 0.29572 0.30032 0.30453 Alpha virt. eigenvalues -- 0.31032 0.31152 0.31519 0.32324 0.32417 Alpha virt. eigenvalues -- 0.33282 0.33715 0.34387 0.34727 0.35454 Alpha virt. eigenvalues -- 0.36032 0.36435 0.36963 0.37097 0.37627 Alpha virt. eigenvalues -- 0.37808 0.38553 0.38730 0.39052 0.39277 Alpha virt. eigenvalues -- 0.40117 0.40484 0.41525 0.41588 0.42041 Alpha virt. eigenvalues -- 0.42665 0.43486 0.43943 0.44215 0.45379 Alpha virt. eigenvalues -- 0.45941 0.46182 0.46858 0.47160 0.47826 Alpha virt. eigenvalues -- 0.47921 0.49247 0.49322 0.49713 0.50526 Alpha virt. eigenvalues -- 0.50850 0.51242 0.52315 0.53015 0.53214 Alpha virt. eigenvalues -- 0.53755 0.54490 0.54756 0.55050 0.55316 Alpha virt. eigenvalues -- 0.56036 0.56985 0.57347 0.58427 0.58890 Alpha virt. eigenvalues -- 0.59162 0.59865 0.60528 0.60984 0.61244 Alpha virt. eigenvalues -- 0.61677 0.62030 0.62857 0.63647 0.64996 Alpha virt. eigenvalues -- 0.65384 0.65949 0.67248 0.67930 0.68450 Alpha virt. eigenvalues -- 0.69232 0.70283 0.71603 0.72630 0.72886 Alpha virt. eigenvalues -- 0.72967 0.73295 0.74419 0.75803 0.76382 Alpha virt. eigenvalues -- 0.76392 0.77530 0.78361 0.79048 0.79952 Alpha virt. eigenvalues -- 0.80703 0.80953 0.82062 0.82643 0.82837 Alpha virt. eigenvalues -- 0.83940 0.84479 0.85188 0.86057 0.86157 Alpha virt. eigenvalues -- 0.86673 0.87124 0.87534 0.88100 0.88433 Alpha virt. eigenvalues -- 0.89426 0.89765 0.90581 0.90997 0.91374 Alpha virt. eigenvalues -- 0.91950 0.92420 0.93816 0.94269 0.95349 Alpha virt. eigenvalues -- 0.95598 0.95934 0.96699 0.97381 0.99069 Alpha virt. eigenvalues -- 0.99487 0.99805 1.00379 1.00955 1.01386 Alpha virt. eigenvalues -- 1.01628 1.02114 1.03666 1.04665 1.05017 Alpha virt. eigenvalues -- 1.06105 1.06894 1.07621 1.07718 1.08300 Alpha virt. eigenvalues -- 1.08939 1.09467 1.10606 1.11673 1.11864 Alpha virt. eigenvalues -- 1.12902 1.13175 1.13436 1.14138 1.15151 Alpha virt. eigenvalues -- 1.15513 1.16208 1.17370 1.18768 1.19342 Alpha virt. eigenvalues -- 1.20112 1.20903 1.21223 1.21637 1.22512 Alpha virt. eigenvalues -- 1.23904 1.24130 1.25595 1.26687 1.26805 Alpha virt. eigenvalues -- 1.27634 1.27847 1.28552 1.29835 1.30841 Alpha virt. eigenvalues -- 1.31194 1.31722 1.32823 1.34298 1.34506 Alpha virt. eigenvalues -- 1.34898 1.36722 1.36968 1.37474 1.38629 Alpha virt. eigenvalues -- 1.39930 1.40819 1.41672 1.41888 1.42586 Alpha virt. eigenvalues -- 1.42705 1.43759 1.44562 1.45332 1.46690 Alpha virt. eigenvalues -- 1.47770 1.48278 1.48568 1.49540 1.50135 Alpha virt. eigenvalues -- 1.50559 1.51022 1.52145 1.53244 1.54349 Alpha virt. eigenvalues -- 1.54834 1.56049 1.56499 1.57540 1.58383 Alpha virt. eigenvalues -- 1.59768 1.60330 1.61013 1.61581 1.62121 Alpha virt. eigenvalues -- 1.63068 1.63447 1.64403 1.65221 1.65963 Alpha virt. eigenvalues -- 1.67082 1.68142 1.68342 1.69192 1.69741 Alpha virt. eigenvalues -- 1.69923 1.70405 1.71119 1.72468 1.72800 Alpha virt. eigenvalues -- 1.73703 1.75032 1.75961 1.76473 1.77561 Alpha virt. eigenvalues -- 1.78399 1.78711 1.79314 1.80149 1.81763 Alpha virt. eigenvalues -- 1.82375 1.83549 1.84110 1.84847 1.85294 Alpha virt. eigenvalues -- 1.86083 1.86838 1.87924 1.88470 1.89254 Alpha virt. eigenvalues -- 1.91338 1.91898 1.92968 1.93453 1.94938 Alpha virt. eigenvalues -- 1.95862 1.96946 1.98146 1.98766 1.99714 Alpha virt. eigenvalues -- 2.00841 2.02262 2.03981 2.04760 2.05641 Alpha virt. eigenvalues -- 2.05951 2.06793 2.08241 2.09528 2.10378 Alpha virt. eigenvalues -- 2.12614 2.12794 2.14480 2.15027 2.15976 Alpha virt. eigenvalues -- 2.16508 2.16950 2.18067 2.18390 2.19275 Alpha virt. eigenvalues -- 2.20205 2.21492 2.22419 2.22508 2.24882 Alpha virt. eigenvalues -- 2.25359 2.26800 2.28071 2.29571 2.30292 Alpha virt. eigenvalues -- 2.31336 2.32122 2.33751 2.34028 2.34504 Alpha virt. eigenvalues -- 2.35866 2.37787 2.38136 2.41857 2.43217 Alpha virt. eigenvalues -- 2.44688 2.46030 2.46691 2.47592 2.48390 Alpha virt. eigenvalues -- 2.50488 2.51858 2.54539 2.54782 2.56454 Alpha virt. eigenvalues -- 2.57481 2.60190 2.61242 2.62974 2.65155 Alpha virt. eigenvalues -- 2.65936 2.68529 2.69325 2.70479 2.74857 Alpha virt. eigenvalues -- 2.76719 2.77688 2.79589 2.81489 2.82292 Alpha virt. eigenvalues -- 2.83858 2.85041 2.89762 2.90566 2.91544 Alpha virt. eigenvalues -- 2.93045 2.95401 2.97407 2.98095 2.99014 Alpha virt. eigenvalues -- 3.01839 3.05143 3.08225 3.09614 3.10964 Alpha virt. eigenvalues -- 3.13249 3.15353 3.17726 3.19397 3.20547 Alpha virt. eigenvalues -- 3.21263 3.22598 3.23033 3.24963 3.25707 Alpha virt. eigenvalues -- 3.28498 3.29893 3.32726 3.33904 3.36466 Alpha virt. eigenvalues -- 3.38367 3.38946 3.40018 3.41621 3.42674 Alpha virt. eigenvalues -- 3.43846 3.45651 3.47189 3.48180 3.49157 Alpha virt. eigenvalues -- 3.49466 3.51503 3.52020 3.52818 3.54073 Alpha virt. eigenvalues -- 3.54597 3.56902 3.59219 3.59861 3.61095 Alpha virt. eigenvalues -- 3.62629 3.63161 3.65231 3.66468 3.66927 Alpha virt. eigenvalues -- 3.69474 3.70350 3.71915 3.73160 3.73933 Alpha virt. eigenvalues -- 3.76001 3.76816 3.77832 3.78472 3.79070 Alpha virt. eigenvalues -- 3.80184 3.81402 3.81918 3.83693 3.85002 Alpha virt. eigenvalues -- 3.87029 3.88207 3.90116 3.91377 3.92832 Alpha virt. eigenvalues -- 3.93983 3.94739 3.97700 3.97910 4.00137 Alpha virt. eigenvalues -- 4.00880 4.02863 4.03061 4.03800 4.05351 Alpha virt. eigenvalues -- 4.06556 4.07671 4.09424 4.10527 4.10827 Alpha virt. eigenvalues -- 4.12033 4.13153 4.14113 4.15414 4.18000 Alpha virt. eigenvalues -- 4.19208 4.20589 4.21522 4.23058 4.25272 Alpha virt. eigenvalues -- 4.27142 4.27590 4.29497 4.31432 4.32158 Alpha virt. eigenvalues -- 4.36405 4.37657 4.38333 4.39189 4.42117 Alpha virt. eigenvalues -- 4.43248 4.44486 4.45776 4.46102 4.47035 Alpha virt. eigenvalues -- 4.50335 4.51066 4.52075 4.53696 4.54734 Alpha virt. eigenvalues -- 4.58182 4.59200 4.60538 4.62201 4.62863 Alpha virt. eigenvalues -- 4.63408 4.65154 4.65742 4.68490 4.69134 Alpha virt. eigenvalues -- 4.71336 4.72110 4.76514 4.77379 4.78570 Alpha virt. eigenvalues -- 4.80535 4.82748 4.85412 4.85839 4.89698 Alpha virt. eigenvalues -- 4.90354 4.92223 4.94227 4.94929 4.96733 Alpha virt. eigenvalues -- 4.98581 4.99373 5.01303 5.02808 5.03477 Alpha virt. eigenvalues -- 5.04383 5.04935 5.08651 5.10006 5.10607 Alpha virt. eigenvalues -- 5.13688 5.14272 5.15933 5.16339 5.19961 Alpha virt. eigenvalues -- 5.20217 5.21937 5.23211 5.24700 5.26213 Alpha virt. eigenvalues -- 5.27940 5.29042 5.32044 5.33541 5.35675 Alpha virt. eigenvalues -- 5.37146 5.39013 5.40198 5.41165 5.42921 Alpha virt. eigenvalues -- 5.47194 5.50460 5.51990 5.52866 5.54273 Alpha virt. eigenvalues -- 5.57746 5.61717 5.62761 5.64543 5.68250 Alpha virt. eigenvalues -- 5.72907 5.74889 5.80406 5.83164 5.86203 Alpha virt. eigenvalues -- 5.89405 5.91262 5.94258 5.95403 5.96638 Alpha virt. eigenvalues -- 5.97526 5.98134 6.01326 6.07202 6.07616 Alpha virt. eigenvalues -- 6.14888 6.23540 6.26302 6.27517 6.28795 Alpha virt. eigenvalues -- 6.33448 6.38134 6.39051 6.43746 6.46106 Alpha virt. eigenvalues -- 6.48539 6.50342 6.51389 6.53352 6.54582 Alpha virt. eigenvalues -- 6.58476 6.58981 6.62798 6.63391 6.64076 Alpha virt. eigenvalues -- 6.67195 6.69120 6.70236 6.72309 6.78546 Alpha virt. eigenvalues -- 6.79422 6.80428 6.85797 6.87991 6.92561 Alpha virt. eigenvalues -- 6.93469 6.95309 6.97728 7.00837 7.01681 Alpha virt. eigenvalues -- 7.06664 7.08886 7.09789 7.12662 7.15450 Alpha virt. eigenvalues -- 7.21518 7.22636 7.25982 7.29637 7.39372 Alpha virt. eigenvalues -- 7.41388 7.44094 7.48376 7.63427 7.69408 Alpha virt. eigenvalues -- 7.79168 7.82781 7.91867 8.18740 8.35648 Alpha virt. eigenvalues -- 8.36581 13.48511 15.08246 15.14779 15.41022 Alpha virt. eigenvalues -- 16.96647 17.38554 17.44273 18.08124 19.04981 Beta occ. eigenvalues -- -19.37228 -19.31969 -19.31637 -19.30523 -10.36827 Beta occ. eigenvalues -- -10.36269 -10.31417 -10.29493 -10.29257 -1.27353 Beta occ. eigenvalues -- -1.22054 -1.02266 -0.97070 -0.88459 -0.85630 Beta occ. eigenvalues -- -0.78850 -0.73922 -0.68248 -0.62764 -0.61234 Beta occ. eigenvalues -- -0.59115 -0.56946 -0.55951 -0.53667 -0.52244 Beta occ. eigenvalues -- -0.50987 -0.49505 -0.49160 -0.47400 -0.46784 Beta occ. eigenvalues -- -0.44864 -0.44677 -0.42394 -0.38650 -0.36645 Beta occ. eigenvalues -- -0.36008 Beta virt. eigenvalues -- -0.04574 0.02610 0.03376 0.03698 0.04334 Beta virt. eigenvalues -- 0.05401 0.05527 0.05886 0.06190 0.06622 Beta virt. eigenvalues -- 0.07897 0.08407 0.08927 0.10301 0.10552 Beta virt. eigenvalues -- 0.11023 0.11424 0.11778 0.11991 0.12447 Beta virt. eigenvalues -- 0.12875 0.13926 0.14018 0.14333 0.14711 Beta virt. eigenvalues -- 0.14780 0.15296 0.15753 0.16224 0.16695 Beta virt. eigenvalues -- 0.17437 0.17985 0.18691 0.19139 0.19334 Beta virt. eigenvalues -- 0.20506 0.20802 0.21442 0.22022 0.22345 Beta virt. eigenvalues -- 0.22854 0.23833 0.24000 0.24541 0.24721 Beta virt. eigenvalues -- 0.25569 0.26065 0.26570 0.27059 0.27065 Beta virt. eigenvalues -- 0.28095 0.28908 0.29418 0.29627 0.30062 Beta virt. eigenvalues -- 0.30480 0.31116 0.31169 0.31572 0.32378 Beta virt. eigenvalues -- 0.32493 0.33301 0.33737 0.34458 0.34782 Beta virt. eigenvalues -- 0.35479 0.36060 0.36446 0.36978 0.37167 Beta virt. eigenvalues -- 0.37651 0.37829 0.38572 0.38751 0.39072 Beta virt. eigenvalues -- 0.39347 0.40126 0.40555 0.41532 0.41650 Beta virt. eigenvalues -- 0.42105 0.42674 0.43492 0.43959 0.44247 Beta virt. eigenvalues -- 0.45409 0.45947 0.46219 0.46886 0.47185 Beta virt. eigenvalues -- 0.47849 0.47985 0.49279 0.49386 0.49731 Beta virt. eigenvalues -- 0.50578 0.50895 0.51267 0.52363 0.53039 Beta virt. eigenvalues -- 0.53248 0.53784 0.54506 0.54793 0.55084 Beta virt. eigenvalues -- 0.55337 0.56094 0.57033 0.57355 0.58490 Beta virt. eigenvalues -- 0.58934 0.59213 0.59911 0.60547 0.61022 Beta virt. eigenvalues -- 0.61283 0.61821 0.62074 0.62882 0.63715 Beta virt. eigenvalues -- 0.65022 0.65444 0.66013 0.67284 0.67992 Beta virt. eigenvalues -- 0.68540 0.69366 0.70425 0.71623 0.72667 Beta virt. eigenvalues -- 0.72942 0.73009 0.73348 0.74527 0.75851 Beta virt. eigenvalues -- 0.76422 0.76663 0.77667 0.78453 0.79187 Beta virt. eigenvalues -- 0.80011 0.80930 0.81029 0.82114 0.82736 Beta virt. eigenvalues -- 0.82919 0.83998 0.84526 0.85250 0.86129 Beta virt. eigenvalues -- 0.86200 0.86785 0.87143 0.87682 0.88143 Beta virt. eigenvalues -- 0.88516 0.89505 0.89836 0.90630 0.91047 Beta virt. eigenvalues -- 0.91476 0.92046 0.92482 0.93861 0.94313 Beta virt. eigenvalues -- 0.95411 0.95696 0.96025 0.96736 0.97510 Beta virt. eigenvalues -- 0.99149 0.99526 0.99856 1.00418 1.01056 Beta virt. eigenvalues -- 1.01467 1.01682 1.02171 1.03825 1.04796 Beta virt. eigenvalues -- 1.05084 1.06170 1.07003 1.07689 1.07817 Beta virt. eigenvalues -- 1.08319 1.09018 1.09525 1.10644 1.11732 Beta virt. eigenvalues -- 1.11874 1.12943 1.13196 1.13520 1.14160 Beta virt. eigenvalues -- 1.15212 1.15561 1.16291 1.17410 1.18797 Beta virt. eigenvalues -- 1.19391 1.20129 1.21078 1.21243 1.21674 Beta virt. eigenvalues -- 1.22554 1.24020 1.24171 1.25649 1.26722 Beta virt. eigenvalues -- 1.26895 1.27781 1.27914 1.28587 1.29870 Beta virt. eigenvalues -- 1.30934 1.31280 1.31777 1.32877 1.34376 Beta virt. eigenvalues -- 1.34533 1.34988 1.36796 1.36989 1.37580 Beta virt. eigenvalues -- 1.38850 1.40219 1.40918 1.41777 1.41936 Beta virt. eigenvalues -- 1.42703 1.42856 1.43877 1.44637 1.45388 Beta virt. eigenvalues -- 1.46724 1.47789 1.48330 1.48607 1.49670 Beta virt. eigenvalues -- 1.50277 1.50635 1.51161 1.52172 1.53280 Beta virt. eigenvalues -- 1.54425 1.54891 1.56066 1.56540 1.57570 Beta virt. eigenvalues -- 1.58449 1.59814 1.60402 1.61060 1.61610 Beta virt. eigenvalues -- 1.62187 1.63148 1.63582 1.64473 1.65254 Beta virt. eigenvalues -- 1.66044 1.67131 1.68224 1.68426 1.69244 Beta virt. eigenvalues -- 1.69793 1.69990 1.70432 1.71204 1.72526 Beta virt. eigenvalues -- 1.72903 1.73744 1.75179 1.76068 1.76590 Beta virt. eigenvalues -- 1.77692 1.78464 1.78855 1.79451 1.80185 Beta virt. eigenvalues -- 1.81861 1.82499 1.83595 1.84156 1.84883 Beta virt. eigenvalues -- 1.85415 1.86139 1.86920 1.87985 1.88580 Beta virt. eigenvalues -- 1.89344 1.91383 1.92009 1.93107 1.93541 Beta virt. eigenvalues -- 1.95071 1.95908 1.97122 1.98243 1.98932 Beta virt. eigenvalues -- 1.99819 2.01053 2.02386 2.04188 2.05002 Beta virt. eigenvalues -- 2.05773 2.06107 2.07051 2.08820 2.09816 Beta virt. eigenvalues -- 2.10519 2.12729 2.13301 2.14541 2.15285 Beta virt. eigenvalues -- 2.16472 2.16727 2.17389 2.18292 2.19267 Beta virt. eigenvalues -- 2.19442 2.20437 2.21752 2.22686 2.22795 Beta virt. eigenvalues -- 2.25094 2.25723 2.27035 2.28209 2.29887 Beta virt. eigenvalues -- 2.30464 2.31674 2.32507 2.33978 2.34423 Beta virt. eigenvalues -- 2.34578 2.36292 2.38054 2.38294 2.41951 Beta virt. eigenvalues -- 2.43496 2.44878 2.46419 2.46991 2.47748 Beta virt. eigenvalues -- 2.48616 2.50753 2.52108 2.54852 2.55114 Beta virt. eigenvalues -- 2.56701 2.57725 2.60453 2.61494 2.63378 Beta virt. eigenvalues -- 2.65349 2.66185 2.68739 2.69679 2.70719 Beta virt. eigenvalues -- 2.75066 2.76898 2.77855 2.79980 2.81752 Beta virt. eigenvalues -- 2.82648 2.84042 2.85240 2.89958 2.90729 Beta virt. eigenvalues -- 2.91901 2.93367 2.95539 2.97494 2.98211 Beta virt. eigenvalues -- 2.99125 3.02255 3.05350 3.08486 3.09765 Beta virt. eigenvalues -- 3.11246 3.13416 3.15655 3.17838 3.19683 Beta virt. eigenvalues -- 3.20772 3.21677 3.22719 3.23283 3.25107 Beta virt. eigenvalues -- 3.26104 3.28596 3.30262 3.32841 3.34128 Beta virt. eigenvalues -- 3.36859 3.38479 3.39306 3.40250 3.41659 Beta virt. eigenvalues -- 3.42788 3.43980 3.45736 3.47238 3.48242 Beta virt. eigenvalues -- 3.49200 3.49564 3.51579 3.52132 3.53043 Beta virt. eigenvalues -- 3.54157 3.54636 3.56932 3.59283 3.59915 Beta virt. eigenvalues -- 3.61178 3.62689 3.63285 3.65347 3.66499 Beta virt. eigenvalues -- 3.67007 3.69499 3.70390 3.71970 3.73204 Beta virt. eigenvalues -- 3.73964 3.76051 3.76873 3.77887 3.78491 Beta virt. eigenvalues -- 3.79104 3.80239 3.81437 3.81984 3.83748 Beta virt. eigenvalues -- 3.85068 3.87086 3.88288 3.90155 3.91403 Beta virt. eigenvalues -- 3.92877 3.94053 3.94901 3.97824 3.97990 Beta virt. eigenvalues -- 4.00233 4.00953 4.03029 4.03141 4.03842 Beta virt. eigenvalues -- 4.05474 4.06669 4.07719 4.09596 4.10606 Beta virt. eigenvalues -- 4.11006 4.12091 4.13205 4.14252 4.15648 Beta virt. eigenvalues -- 4.18085 4.19269 4.20676 4.21598 4.23164 Beta virt. eigenvalues -- 4.25399 4.27211 4.27674 4.29652 4.31513 Beta virt. eigenvalues -- 4.32407 4.36559 4.37744 4.38937 4.39356 Beta virt. eigenvalues -- 4.42207 4.43510 4.44549 4.46218 4.47036 Beta virt. eigenvalues -- 4.47680 4.50871 4.51746 4.52347 4.53734 Beta virt. eigenvalues -- 4.54774 4.58262 4.59395 4.60580 4.62288 Beta virt. eigenvalues -- 4.63200 4.63540 4.65262 4.65921 4.68559 Beta virt. eigenvalues -- 4.69319 4.71422 4.72840 4.76661 4.77711 Beta virt. eigenvalues -- 4.78875 4.80881 4.82823 4.85561 4.86393 Beta virt. eigenvalues -- 4.89860 4.90585 4.92436 4.94289 4.95134 Beta virt. eigenvalues -- 4.96859 4.98699 4.99437 5.01370 5.02839 Beta virt. eigenvalues -- 5.03620 5.04459 5.04966 5.08759 5.10086 Beta virt. eigenvalues -- 5.10680 5.13764 5.14339 5.16004 5.16557 Beta virt. eigenvalues -- 5.19993 5.20316 5.21976 5.23265 5.24766 Beta virt. eigenvalues -- 5.26236 5.28018 5.29099 5.32103 5.33650 Beta virt. eigenvalues -- 5.35804 5.37203 5.39091 5.40228 5.41214 Beta virt. eigenvalues -- 5.43015 5.47228 5.50505 5.52064 5.52929 Beta virt. eigenvalues -- 5.54412 5.57831 5.61773 5.62811 5.64592 Beta virt. eigenvalues -- 5.68352 5.73291 5.75029 5.80712 5.83559 Beta virt. eigenvalues -- 5.86243 5.89429 5.91972 5.95210 5.95740 Beta virt. eigenvalues -- 5.96773 5.98074 5.99047 6.01741 6.07399 Beta virt. eigenvalues -- 6.08134 6.15073 6.25696 6.27651 6.28143 Beta virt. eigenvalues -- 6.30713 6.34010 6.40306 6.40638 6.45443 Beta virt. eigenvalues -- 6.47062 6.49720 6.50852 6.51698 6.53942 Beta virt. eigenvalues -- 6.56069 6.58683 6.59243 6.63390 6.64792 Beta virt. eigenvalues -- 6.65324 6.67577 6.69948 6.71034 6.73061 Beta virt. eigenvalues -- 6.79938 6.80512 6.83687 6.88434 6.90303 Beta virt. eigenvalues -- 6.92903 6.95164 6.96998 6.97919 7.01450 Beta virt. eigenvalues -- 7.03930 7.08102 7.09163 7.10687 7.15157 Beta virt. eigenvalues -- 7.17198 7.22715 7.23606 7.27689 7.30763 Beta virt. eigenvalues -- 7.40688 7.41997 7.45412 7.50037 7.63502 Beta virt. eigenvalues -- 7.69502 7.79400 7.83614 7.93025 8.18765 Beta virt. eigenvalues -- 8.35858 8.37343 13.51359 15.08315 15.16142 Beta virt. eigenvalues -- 15.41056 16.96669 17.38564 17.44295 18.08130 Beta virt. eigenvalues -- 19.04986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391335 0.320335 -0.022748 -0.018745 0.022973 0.007204 2 C 0.320335 6.137518 0.390998 0.512554 -0.376507 -0.159112 3 H -0.022748 0.390998 0.401923 0.001948 -0.029649 0.005404 4 H -0.018745 0.512554 0.001948 0.409164 -0.095429 -0.046517 5 C 0.022973 -0.376507 -0.029649 -0.095429 6.570249 0.395441 6 H 0.007204 -0.159112 0.005404 -0.046517 0.395441 0.682769 7 C -0.034501 0.157489 -0.011315 0.030744 -0.359509 -0.163438 8 H 0.010885 -0.041684 -0.038592 -0.002465 -0.168611 -0.002740 9 C -0.004219 0.000109 0.008096 0.007807 -0.021471 -0.051147 10 H -0.000760 0.002782 0.002043 0.000572 0.018993 -0.001048 11 H -0.007579 -0.010898 0.005263 -0.002372 0.033557 0.013223 12 C 0.005901 0.013299 -0.003508 -0.001954 -0.114089 0.002466 13 H 0.001430 0.002145 -0.000015 -0.000758 -0.011763 -0.004726 14 H 0.000844 0.003302 -0.000081 -0.000099 -0.007101 -0.001310 15 H -0.000075 -0.001290 -0.000562 -0.000084 -0.002036 -0.000373 16 O -0.003727 0.087800 0.010574 0.008650 -0.430928 -0.016809 17 O 0.003388 0.009084 0.006294 0.002692 -0.081754 -0.005877 18 H -0.000907 0.005942 0.000822 0.000708 0.026149 0.001772 19 O 0.002033 0.010039 0.006317 -0.003401 0.091966 0.075159 20 O 0.000043 -0.006287 -0.001725 0.000680 0.048258 -0.011858 7 8 9 10 11 12 1 H -0.034501 0.010885 -0.004219 -0.000760 -0.007579 0.005901 2 C 0.157489 -0.041684 0.000109 0.002782 -0.010898 0.013299 3 H -0.011315 -0.038592 0.008096 0.002043 0.005263 -0.003508 4 H 0.030744 -0.002465 0.007807 0.000572 -0.002372 -0.001954 5 C -0.359509 -0.168611 -0.021471 0.018993 0.033557 -0.114089 6 H -0.163438 -0.002740 -0.051147 -0.001048 0.013223 0.002466 7 C 5.807120 0.380414 -0.067113 -0.143763 -0.035388 0.063942 8 H 0.380414 0.917362 -0.286475 -0.089347 -0.008431 0.034033 9 C -0.067113 -0.286475 5.939032 0.494155 0.437489 -0.008310 10 H -0.143763 -0.089347 0.494155 0.630849 -0.014995 -0.131091 11 H -0.035388 -0.008431 0.437489 -0.014995 0.449074 -0.023194 12 C 0.063942 0.034033 -0.008310 -0.131091 -0.023194 5.900792 13 H -0.005173 0.003307 0.012396 0.005802 -0.004105 0.312377 14 H -0.014217 0.003806 0.018397 -0.007557 0.005415 0.381823 15 H 0.002725 0.002807 -0.057963 -0.025752 -0.016153 0.488287 16 O 0.079308 0.055858 -0.007991 0.000334 -0.002679 0.007799 17 O 0.008668 -0.061834 0.016964 0.001646 0.002384 -0.000291 18 H 0.011176 -0.016482 -0.003306 0.000285 0.000331 0.000256 19 O -0.182081 -0.079770 0.032346 0.018320 -0.007706 -0.000699 20 O -0.140826 0.031415 0.007933 -0.012864 0.002206 -0.003081 13 14 15 16 17 18 1 H 0.001430 0.000844 -0.000075 -0.003727 0.003388 -0.000907 2 C 0.002145 0.003302 -0.001290 0.087800 0.009084 0.005942 3 H -0.000015 -0.000081 -0.000562 0.010574 0.006294 0.000822 4 H -0.000758 -0.000099 -0.000084 0.008650 0.002692 0.000708 5 C -0.011763 -0.007101 -0.002036 -0.430928 -0.081754 0.026149 6 H -0.004726 -0.001310 -0.000373 -0.016809 -0.005877 0.001772 7 C -0.005173 -0.014217 0.002725 0.079308 0.008668 0.011176 8 H 0.003307 0.003806 0.002807 0.055858 -0.061834 -0.016482 9 C 0.012396 0.018397 -0.057963 -0.007991 0.016964 -0.003306 10 H 0.005802 -0.007557 -0.025752 0.000334 0.001646 0.000285 11 H -0.004105 0.005415 -0.016153 -0.002679 0.002384 0.000331 12 C 0.312377 0.381823 0.488287 0.007799 -0.000291 0.000256 13 H 0.389388 0.002740 -0.015037 0.000033 -0.000278 -0.000072 14 H 0.002740 0.344970 -0.010614 0.001216 -0.000150 -0.000147 15 H -0.015037 -0.010614 0.432776 0.000339 -0.000012 -0.000037 16 O 0.000033 0.001216 0.000339 8.871374 -0.160433 0.024644 17 O -0.000278 -0.000150 -0.000012 -0.160433 8.481829 0.182324 18 H -0.000072 -0.000147 -0.000037 0.024644 0.182324 0.516924 19 O -0.000336 0.004420 -0.000535 -0.009692 0.008791 -0.006781 20 O -0.000775 -0.000575 -0.001049 -0.020019 -0.002352 -0.009926 19 20 1 H 0.002033 0.000043 2 C 0.010039 -0.006287 3 H 0.006317 -0.001725 4 H -0.003401 0.000680 5 C 0.091966 0.048258 6 H 0.075159 -0.011858 7 C -0.182081 -0.140826 8 H -0.079770 0.031415 9 C 0.032346 0.007933 10 H 0.018320 -0.012864 11 H -0.007706 0.002206 12 C -0.000699 -0.003081 13 H -0.000336 -0.000775 14 H 0.004420 -0.000575 15 H -0.000535 -0.001049 16 O -0.009692 -0.020019 17 O 0.008791 -0.002352 18 H -0.006781 -0.009926 19 O 8.590465 -0.251154 20 O -0.251154 8.750414 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000260 0.000356 0.000405 -0.001089 -0.003175 0.001657 2 C 0.000356 -0.011079 0.000044 -0.001061 0.043503 -0.003674 3 H 0.000405 0.000044 0.000427 -0.001325 -0.005291 0.002398 4 H -0.001089 -0.001061 -0.001325 0.005263 0.011215 -0.008135 5 C -0.003175 0.043503 -0.005291 0.011215 -0.045600 -0.059503 6 H 0.001657 -0.003674 0.002398 -0.008135 -0.059503 0.069541 7 C 0.000988 -0.014626 0.001880 -0.003293 0.066256 -0.009508 8 H 0.000008 -0.010249 0.002122 -0.001948 0.009662 0.015662 9 C 0.000234 0.000920 -0.000291 0.000764 0.006969 -0.015799 10 H 0.000157 0.000195 -0.000315 0.000310 0.000905 -0.006171 11 H 0.000215 0.003188 -0.000126 -0.000054 -0.010552 0.002233 12 C -0.000152 -0.003883 0.000462 -0.000697 0.010534 0.006955 13 H -0.000037 0.000189 -0.000069 0.000241 0.001701 -0.003314 14 H 0.000022 -0.000366 0.000013 -0.000031 0.001991 -0.000374 15 H -0.000146 -0.000405 -0.000015 -0.000033 0.000677 0.000801 16 O -0.000169 -0.000097 -0.000673 0.001368 0.002729 -0.001094 17 O 0.000114 0.000350 0.000209 -0.000423 -0.004804 0.001492 18 H 0.000001 0.000571 0.000037 0.000050 -0.001338 0.000000 19 O 0.000160 0.001082 0.000119 -0.000440 -0.031938 0.023511 20 O -0.000110 0.000644 -0.000111 0.000390 0.009710 -0.011068 7 8 9 10 11 12 1 H 0.000988 0.000008 0.000234 0.000157 0.000215 -0.000152 2 C -0.014626 -0.010249 0.000920 0.000195 0.003188 -0.003883 3 H 0.001880 0.002122 -0.000291 -0.000315 -0.000126 0.000462 4 H -0.003293 -0.001948 0.000764 0.000310 -0.000054 -0.000697 5 C 0.066256 0.009662 0.006969 0.000905 -0.010552 0.010534 6 H -0.009508 0.015662 -0.015799 -0.006171 0.002233 0.006955 7 C 0.034337 0.006604 -0.042898 -0.052485 0.014692 -0.004531 8 H 0.006604 0.047439 -0.037747 -0.016602 0.006919 -0.001420 9 C -0.042898 -0.037747 0.056897 0.032365 -0.012811 -0.001296 10 H -0.052485 -0.016602 0.032365 0.037750 -0.011952 0.003432 11 H 0.014692 0.006919 -0.012811 -0.011952 0.000929 0.006565 12 C -0.004531 -0.001420 -0.001296 0.003432 0.006565 -0.014462 13 H -0.000648 -0.000858 0.002350 0.000984 -0.000777 0.000247 14 H -0.003284 -0.000453 0.000498 0.001865 -0.000154 -0.001328 15 H 0.002644 0.000237 -0.000161 -0.003004 0.002122 -0.001707 16 O -0.003888 -0.002706 0.001539 0.000377 -0.000017 -0.000375 17 O 0.001443 0.001473 -0.000474 -0.000098 -0.000006 0.000118 18 H 0.000905 0.000830 -0.000343 -0.000113 -0.000041 0.000053 19 O -0.032659 -0.018301 0.023398 0.019501 -0.001578 0.000514 20 O 0.012004 0.006028 -0.007542 -0.002359 0.000275 0.000139 13 14 15 16 17 18 1 H -0.000037 0.000022 -0.000146 -0.000169 0.000114 0.000001 2 C 0.000189 -0.000366 -0.000405 -0.000097 0.000350 0.000571 3 H -0.000069 0.000013 -0.000015 -0.000673 0.000209 0.000037 4 H 0.000241 -0.000031 -0.000033 0.001368 -0.000423 0.000050 5 C 0.001701 0.001991 0.000677 0.002729 -0.004804 -0.001338 6 H -0.003314 -0.000374 0.000801 -0.001094 0.001492 0.000000 7 C -0.000648 -0.003284 0.002644 -0.003888 0.001443 0.000905 8 H -0.000858 -0.000453 0.000237 -0.002706 0.001473 0.000830 9 C 0.002350 0.000498 -0.000161 0.001539 -0.000474 -0.000343 10 H 0.000984 0.001865 -0.003004 0.000377 -0.000098 -0.000113 11 H -0.000777 -0.000154 0.002122 -0.000017 -0.000006 -0.000041 12 C 0.000247 -0.001328 -0.001707 -0.000375 0.000118 0.000053 13 H 0.000292 -0.000288 0.000103 0.000029 -0.000015 -0.000004 14 H -0.000288 0.002946 -0.000871 -0.000044 0.000030 0.000010 15 H 0.000103 -0.000871 0.000469 -0.000026 0.000000 0.000009 16 O 0.000029 -0.000044 -0.000026 0.006713 0.000232 -0.000271 17 O -0.000015 0.000030 0.000000 0.000232 -0.000225 -0.000093 18 H -0.000004 0.000010 0.000009 -0.000271 -0.000093 0.000094 19 O -0.000632 -0.000182 -0.000839 0.002965 0.000602 -0.000357 20 O 0.000181 0.000345 0.000020 -0.001508 -0.001599 -0.001662 19 20 1 H 0.000160 -0.000110 2 C 0.001082 0.000644 3 H 0.000119 -0.000111 4 H -0.000440 0.000390 5 C -0.031938 0.009710 6 H 0.023511 -0.011068 7 C -0.032659 0.012004 8 H -0.018301 0.006028 9 C 0.023398 -0.007542 10 H 0.019501 -0.002359 11 H -0.001578 0.000275 12 C 0.000514 0.000139 13 H -0.000632 0.000181 14 H -0.000182 0.000345 15 H -0.000839 0.000020 16 O 0.002965 -0.001508 17 O 0.000602 -0.001599 18 H -0.000357 -0.001662 19 O 0.456810 -0.148500 20 O -0.148500 0.844135 Mulliken charges and spin densities: 1 2 1 H 0.326890 -0.000302 2 C -1.057621 0.005603 3 H 0.268511 -0.000101 4 H 0.196304 0.001069 5 C 0.491261 0.003649 6 H 0.281517 0.005608 7 C 0.615734 -0.026068 8 H 0.356545 0.006698 9 C -0.466732 0.006573 10 H 0.251394 0.004744 11 H 0.184559 -0.000930 12 C -0.924760 -0.000831 13 H 0.313418 -0.000327 14 H 0.274916 0.000343 15 H 0.204636 -0.000123 16 O -0.495653 0.005085 17 O -0.411083 -0.001673 18 H 0.266325 -0.001664 19 O -0.297702 0.293237 20 O -0.378458 0.699411 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.265917 0.006269 5 C 0.772777 0.009257 7 C 0.972279 -0.019370 9 C -0.030779 0.010387 12 C -0.131790 -0.000939 16 O -0.495653 0.005085 17 O -0.144757 -0.003337 19 O -0.297702 0.293237 20 O -0.378458 0.699411 Electronic spatial extent (au): = 1309.1095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1890 Y= 1.6960 Z= 1.3324 Tot= 3.8499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0744 YY= -57.1801 ZZ= -53.7853 XY= 2.2064 XZ= -1.1477 YZ= -1.8458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0611 YY= -1.1668 ZZ= 2.2280 XY= 2.2064 XZ= -1.1477 YZ= -1.8458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1792 YYY= 3.7453 ZZZ= -0.2935 XYY= -5.6550 XXY= -12.8152 XXZ= 4.4042 XZZ= -3.3513 YZZ= -4.3102 YYZ= 0.9128 XYZ= 1.5222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.6747 YYYY= -592.1503 ZZZZ= -168.2237 XXXY= 27.1039 XXXZ= 0.2113 YYYX= -8.0506 YYYZ= -7.7139 ZZZX= -2.3889 ZZZY= -1.4658 XXYY= -239.1829 XXZZ= -182.1388 YYZZ= -120.2111 XXYZ= -4.1813 YYXZ= 0.4124 ZZXY= 0.7704 N-N= 5.106288298278D+02 E-N=-2.187787582817D+03 KE= 4.946825564161D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.29138 -0.10397 -0.09719 2 C(13) 0.00266 2.98557 1.06533 0.99588 3 H(1) -0.00006 -0.27503 -0.09814 -0.09174 4 H(1) 0.00016 0.73175 0.26111 0.24408 5 C(13) 0.00936 10.52051 3.75398 3.50926 6 H(1) -0.00016 -0.72678 -0.25933 -0.24243 7 C(13) -0.00958 -10.76961 -3.84287 -3.59236 8 H(1) 0.00199 8.90649 3.17806 2.97088 9 C(13) 0.00217 2.43919 0.87036 0.81362 10 H(1) -0.00011 -0.48509 -0.17309 -0.16181 11 H(1) 0.00007 0.32802 0.11705 0.10942 12 C(13) -0.00031 -0.34608 -0.12349 -0.11544 13 H(1) 0.00000 0.00264 0.00094 0.00088 14 H(1) 0.00011 0.48939 0.17463 0.16324 15 H(1) 0.00010 0.43014 0.15348 0.14348 16 O(17) 0.00027 -0.16401 -0.05852 -0.05471 17 O(17) 0.00006 -0.03863 -0.01378 -0.01288 18 H(1) 0.00017 0.74673 0.26645 0.24908 19 O(17) 0.04137 -25.07564 -8.94761 -8.36433 20 O(17) 0.04014 -24.33489 -8.68329 -8.11725 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001005 0.002665 -0.001661 2 Atom -0.004436 0.007832 -0.003396 3 Atom -0.001845 0.002711 -0.000866 4 Atom -0.001323 0.002609 -0.001286 5 Atom -0.007369 0.018589 -0.011220 6 Atom -0.004942 0.005890 -0.000948 7 Atom -0.004026 0.012458 -0.008432 8 Atom -0.008171 0.006158 0.002013 9 Atom 0.003554 0.002122 -0.005675 10 Atom 0.004545 -0.003118 -0.001426 11 Atom -0.000233 0.001386 -0.001153 12 Atom 0.002910 -0.000103 -0.002806 13 Atom 0.000689 0.000974 -0.001663 14 Atom 0.004952 -0.002533 -0.002419 15 Atom 0.001975 -0.000518 -0.001456 16 Atom -0.011255 0.030140 -0.018886 17 Atom -0.000075 0.000930 -0.000854 18 Atom 0.007238 0.000528 -0.007766 19 Atom -0.499592 -0.337466 0.837058 20 Atom -0.818170 -0.679306 1.497476 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001163 0.000242 0.000596 2 Atom -0.000757 -0.000358 0.003447 3 Atom -0.000568 -0.000423 0.001655 4 Atom -0.000629 0.000246 -0.000283 5 Atom -0.012466 0.005411 -0.010938 6 Atom 0.001437 -0.001153 -0.005790 7 Atom 0.003177 0.004446 0.006823 8 Atom 0.001953 0.001202 0.014388 9 Atom 0.009862 0.003257 0.003031 10 Atom 0.003952 0.005966 0.002270 11 Atom 0.002873 0.001546 0.002183 12 Atom 0.003962 -0.000568 -0.000483 13 Atom 0.002725 -0.000906 -0.000979 14 Atom 0.003318 -0.003321 -0.001395 15 Atom 0.001755 -0.000100 -0.000084 16 Atom -0.021036 0.002030 -0.008669 17 Atom -0.003175 -0.000912 0.006740 18 Atom -0.014495 -0.007159 0.005702 19 Atom -0.408001 0.784511 -0.833055 20 Atom -0.769627 1.435130 -1.559730 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.938 -0.335 -0.313 -0.1866 -0.0829 0.9789 1 H(1) Bbb -0.0013 -0.711 -0.254 -0.237 0.9422 -0.2973 0.1544 Bcc 0.0031 1.648 0.588 0.550 0.2782 0.9512 0.1336 Baa -0.0046 -0.614 -0.219 -0.205 0.8327 -0.1005 0.5445 2 C(13) Bbb -0.0043 -0.574 -0.205 -0.192 -0.5502 -0.2602 0.7934 Bcc 0.0089 1.189 0.424 0.396 -0.0620 0.9603 0.2720 Baa -0.0020 -1.069 -0.381 -0.357 0.9275 -0.0193 0.3732 3 H(1) Bbb -0.0014 -0.771 -0.275 -0.257 -0.3511 -0.3875 0.8524 Bcc 0.0034 1.840 0.656 0.614 -0.1281 0.9217 0.3662 Baa -0.0016 -0.839 -0.299 -0.280 0.7930 0.0785 -0.6041 4 H(1) Bbb -0.0012 -0.619 -0.221 -0.206 0.5885 0.1576 0.7930 Bcc 0.0027 1.458 0.520 0.486 -0.1574 0.9844 -0.0788 Baa -0.0153 -2.056 -0.734 -0.686 -0.3767 0.1561 0.9131 5 C(13) Bbb -0.0121 -1.626 -0.580 -0.542 0.8524 0.4443 0.2757 Bcc 0.0274 3.682 1.314 1.228 -0.3627 0.8822 -0.3004 Baa -0.0053 -2.804 -1.000 -0.935 0.9539 0.0321 0.2985 6 H(1) Bbb -0.0042 -2.225 -0.794 -0.742 -0.2727 0.5088 0.8165 Bcc 0.0094 5.029 1.794 1.677 0.1257 0.8603 -0.4941 Baa -0.0120 -1.611 -0.575 -0.538 -0.4175 -0.1934 0.8879 7 C(13) Bbb -0.0035 -0.464 -0.166 -0.155 0.8815 -0.3235 0.3440 Bcc 0.0155 2.075 0.741 0.692 0.2207 0.9263 0.3055 Baa -0.0105 -5.610 -2.002 -1.871 0.1684 -0.6552 0.7364 8 H(1) Bbb -0.0083 -4.427 -1.580 -1.477 0.9822 0.0482 -0.1817 Bcc 0.0188 10.037 3.581 3.348 0.0836 0.7539 0.6517 Baa -0.0071 -0.946 -0.338 -0.316 -0.6805 0.7327 -0.0032 9 C(13) Bbb -0.0067 -0.898 -0.321 -0.300 -0.1657 -0.1497 0.9747 Bcc 0.0137 1.844 0.658 0.615 0.7138 0.6638 0.2233 Baa -0.0052 -2.751 -0.982 -0.918 -0.5838 0.2861 0.7598 10 H(1) Bbb -0.0047 -2.495 -0.890 -0.832 -0.1111 0.8989 -0.4238 Bcc 0.0098 5.246 1.872 1.750 0.8042 0.3318 0.4930 Baa -0.0025 -1.316 -0.469 -0.439 -0.4967 0.6778 -0.5422 11 H(1) Bbb -0.0023 -1.229 -0.438 -0.410 -0.6744 0.0918 0.7326 Bcc 0.0048 2.544 0.908 0.849 0.5463 0.7295 0.4115 Baa -0.0029 -0.393 -0.140 -0.131 -0.2967 0.5493 0.7812 12 C(13) Bbb -0.0028 -0.373 -0.133 -0.124 0.4900 -0.6146 0.6182 Bcc 0.0057 0.766 0.273 0.255 0.8197 0.5662 -0.0869 Baa -0.0020 -1.060 -0.378 -0.354 0.0262 0.2921 0.9560 13 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.7430 -0.6455 0.1769 Bcc 0.0039 2.071 0.739 0.691 0.6688 0.7057 -0.2340 Baa -0.0039 -2.071 -0.739 -0.691 -0.0952 0.8193 0.5654 14 H(1) Bbb -0.0036 -1.939 -0.692 -0.647 0.4697 -0.4638 0.7512 Bcc 0.0075 4.010 1.431 1.338 0.8777 0.3371 -0.3407 Baa -0.0015 -0.788 -0.281 -0.263 -0.2005 0.4438 0.8734 15 H(1) Bbb -0.0014 -0.751 -0.268 -0.251 -0.4136 0.7698 -0.4861 Bcc 0.0029 1.539 0.549 0.513 0.8881 0.4587 -0.0292 Baa -0.0216 1.562 0.558 0.521 0.5986 0.3631 0.7140 16 O(17) Bbb -0.0187 1.351 0.482 0.451 0.7057 0.1826 -0.6845 Bcc 0.0403 -2.913 -1.039 -0.972 -0.3789 0.9137 -0.1469 Baa -0.0071 0.512 0.183 0.171 -0.2160 -0.6777 0.7029 17 O(17) Bbb -0.0009 0.065 0.023 0.022 0.9102 0.1208 0.3961 Bcc 0.0080 -0.576 -0.206 -0.192 -0.3534 0.7253 0.5908 Baa -0.0110 -5.867 -2.093 -1.957 0.6171 0.7866 -0.0211 18 H(1) Bbb -0.0106 -5.665 -2.021 -1.890 0.2465 -0.1678 0.9545 Bcc 0.0216 11.531 4.115 3.846 0.7473 -0.5942 -0.2974 Baa -0.8659 62.653 22.356 20.899 0.9238 0.1852 -0.3350 19 O(17) Bbb -0.7694 55.676 19.867 18.572 -0.0093 0.8858 0.4639 Bcc 1.6353 -118.329 -42.223 -39.470 0.3827 -0.4255 0.8201 Baa -1.5219 110.127 39.296 36.734 0.7924 0.6068 -0.0632 20 O(17) Bbb -1.4827 107.287 38.283 35.787 -0.4675 0.6705 0.5761 Bcc 3.0047 -217.414 -77.579 -72.522 0.3919 -0.4269 0.8150 --------------------------------------------------------------------------------- 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 -0.003047304 -0.002046597 -0.000549485 2 6 -0.000007129 -0.001144424 -0.000669602 3 1 0.001668647 -0.000677332 -0.003199716 4 1 0.002168574 -0.002729127 0.002124430 5 6 -0.004338574 -0.001711694 -0.000032487 6 1 -0.000601480 -0.000028174 0.003153881 7 6 -0.000190030 -0.004302334 -0.003248725 8 1 0.001311324 0.000923673 -0.002438878 9 6 -0.000923741 0.000202424 -0.000244506 10 1 -0.001597645 0.003023092 -0.002372447 11 1 -0.000616750 -0.002865740 -0.002597882 12 6 -0.000423830 0.000061970 0.000334939 13 1 0.000106488 -0.003012831 0.002417773 14 1 -0.000271412 0.002946760 0.002670809 15 1 -0.004196203 -0.000367475 -0.000889490 16 8 -0.001197143 0.000602066 0.015803061 17 8 0.010422917 -0.008264845 -0.012562038 18 1 0.000049293 0.011164290 -0.000864669 19 8 -0.016746974 -0.002638553 0.005840295 20 8 0.018430974 0.010864850 -0.002675264 ------------------------------------------------------------------- Cartesian Forces: Max 0.018430974 RMS 0.005317806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021536420 RMS 0.003949825 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 --- 0.00230 0.00303 0.00338 0.00368 0.00560 Eigenvalues --- 0.00730 0.01296 0.03196 0.03728 0.03792 Eigenvalues --- 0.04557 0.04713 0.04731 0.05308 0.05477 Eigenvalues --- 0.05572 0.05763 0.07668 0.07887 0.08874 Eigenvalues --- 0.12583 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17174 0.17350 Eigenvalues --- 0.19410 0.20357 0.21960 0.25000 0.25000 Eigenvalues --- 0.28402 0.28969 0.29206 0.29414 0.34009 Eigenvalues --- 0.34022 0.34034 0.34108 0.34171 0.34211 Eigenvalues --- 0.34218 0.34310 0.34325 0.34449 0.35416 Eigenvalues --- 0.37525 0.41006 0.51353 0.61049 RFO step: Lambda=-4.19668271D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995500 RMS(Int)= 0.00251040 Iteration 2 RMS(Cart)= 0.00252370 RMS(Int)= 0.00002305 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00002281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06964 -0.00363 0.00000 -0.01047 -0.01047 2.05918 R2 2.06810 -0.00359 0.00000 -0.01033 -0.01033 2.05777 R3 2.06785 -0.00407 0.00000 -0.01171 -0.01171 2.05613 R4 2.89146 -0.00696 0.00000 -0.02333 -0.02333 2.86813 R5 2.07293 -0.00309 0.00000 -0.00897 -0.00897 2.06396 R6 2.91268 -0.00747 0.00000 -0.02593 -0.02593 2.88675 R7 2.70209 -0.01018 0.00000 -0.02458 -0.02458 2.67751 R8 2.06579 -0.00285 0.00000 -0.00817 -0.00817 2.05762 R9 2.89575 -0.00781 0.00000 -0.02636 -0.02636 2.86940 R10 2.78305 -0.00884 0.00000 -0.02467 -0.02467 2.75838 R11 2.07315 -0.00415 0.00000 -0.01206 -0.01206 2.06109 R12 2.07273 -0.00388 0.00000 -0.01126 -0.01126 2.06147 R13 2.90068 -0.00647 0.00000 -0.02201 -0.02201 2.87867 R14 2.07148 -0.00375 0.00000 -0.01087 -0.01087 2.06061 R15 2.06975 -0.00394 0.00000 -0.01137 -0.01137 2.05838 R16 2.07042 -0.00429 0.00000 -0.01242 -0.01242 2.05800 R17 2.75061 -0.01722 0.00000 -0.04538 -0.04538 2.70523 R18 1.85224 -0.01116 0.00000 -0.02155 -0.02155 1.83069 R19 2.50120 -0.02154 0.00000 -0.03504 -0.03504 2.46616 A1 1.89919 0.00072 0.00000 0.00235 0.00232 1.90151 A2 1.89040 0.00056 0.00000 0.00400 0.00400 1.89440 A3 1.94356 -0.00096 0.00000 -0.00665 -0.00667 1.93689 A4 1.88922 0.00061 0.00000 0.00531 0.00531 1.89454 A5 1.93856 -0.00082 0.00000 -0.00534 -0.00535 1.93321 A6 1.90153 -0.00004 0.00000 0.00089 0.00090 1.90242 A7 1.92536 0.00027 0.00000 0.00039 0.00034 1.92569 A8 1.96215 -0.00157 0.00000 -0.01168 -0.01170 1.95044 A9 1.95219 0.00072 0.00000 0.00245 0.00242 1.95461 A10 1.90651 0.00029 0.00000 -0.00067 -0.00070 1.90581 A11 1.75607 0.00030 0.00000 0.01283 0.01282 1.76889 A12 1.95063 0.00022 0.00000 -0.00070 -0.00071 1.94991 A13 1.91275 0.00093 0.00000 0.00459 0.00454 1.91729 A14 2.02120 -0.00301 0.00000 -0.01922 -0.01924 2.00197 A15 1.90600 0.00073 0.00000 0.00204 0.00200 1.90800 A16 1.92326 0.00074 0.00000 0.00238 0.00235 1.92561 A17 1.84607 -0.00016 0.00000 0.01005 0.01002 1.85609 A18 1.84545 0.00099 0.00000 0.00268 0.00264 1.84809 A19 1.86866 0.00081 0.00000 0.00504 0.00509 1.87374 A20 1.87767 0.00075 0.00000 -0.00196 -0.00204 1.87563 A21 2.02317 -0.00296 0.00000 -0.01523 -0.01526 2.00791 A22 1.85105 -0.00024 0.00000 0.00595 0.00594 1.85699 A23 1.91195 0.00117 0.00000 0.00922 0.00925 1.92120 A24 1.92298 0.00065 0.00000 -0.00124 -0.00134 1.92164 A25 1.95925 -0.00115 0.00000 -0.00796 -0.00797 1.95128 A26 1.94580 -0.00055 0.00000 -0.00366 -0.00368 1.94212 A27 1.91786 -0.00001 0.00000 0.00122 0.00122 1.91908 A28 1.88561 0.00068 0.00000 0.00189 0.00185 1.88746 A29 1.87238 0.00065 0.00000 0.00455 0.00455 1.87693 A30 1.87971 0.00049 0.00000 0.00478 0.00479 1.88449 A31 1.90772 -0.00381 0.00000 -0.01500 -0.01500 1.89273 A32 1.73044 -0.00072 0.00000 -0.00440 -0.00440 1.72603 A33 1.97211 -0.00252 0.00000 -0.00991 -0.00991 1.96220 D1 -1.00033 0.00037 0.00000 0.00943 0.00943 -0.99089 D2 1.13236 -0.00015 0.00000 0.00070 0.00071 1.13307 D3 -2.93950 -0.00054 0.00000 -0.00768 -0.00767 -2.94717 D4 -3.12006 0.00068 0.00000 0.01472 0.01471 -3.10535 D5 -0.98737 0.00016 0.00000 0.00599 0.00599 -0.98139 D6 1.22395 -0.00022 0.00000 -0.00239 -0.00240 1.22155 D7 1.08365 0.00045 0.00000 0.01086 0.01086 1.09451 D8 -3.06684 -0.00007 0.00000 0.00213 0.00213 -3.06471 D9 -0.85552 -0.00046 0.00000 -0.00625 -0.00625 -0.86177 D10 1.09145 -0.00002 0.00000 0.03409 0.03409 1.12554 D11 -1.09701 0.00053 0.00000 0.04197 0.04198 -1.05503 D12 3.10619 0.00071 0.00000 0.04982 0.04982 -3.12717 D13 -3.04842 -0.00054 0.00000 0.02615 0.02615 -3.02226 D14 1.04632 0.00001 0.00000 0.03403 0.03404 1.08036 D15 -1.03367 0.00019 0.00000 0.04188 0.04188 -0.99179 D16 -1.12072 0.00009 0.00000 0.04077 0.04075 -1.07996 D17 2.97402 0.00064 0.00000 0.04864 0.04864 3.02266 D18 0.89403 0.00082 0.00000 0.05649 0.05648 0.95051 D19 -1.14925 0.00096 0.00000 0.02243 0.02246 -1.12679 D20 3.08995 0.00019 0.00000 0.01395 0.01394 3.10389 D21 1.06831 -0.00039 0.00000 0.00814 0.00813 1.07644 D22 -3.09589 0.00020 0.00000 0.02541 0.02541 -3.07048 D23 1.20411 -0.00027 0.00000 0.01707 0.01709 1.22119 D24 -0.95665 0.00036 0.00000 0.03102 0.03101 -0.92564 D25 1.00422 0.00068 0.00000 0.03230 0.03229 1.03652 D26 -0.97896 0.00020 0.00000 0.02396 0.02397 -0.95499 D27 -3.13972 0.00083 0.00000 0.03791 0.03789 -3.10183 D28 -0.98305 -0.00001 0.00000 0.01806 0.01806 -0.96498 D29 -2.96623 -0.00048 0.00000 0.00972 0.00974 -2.95649 D30 1.15620 0.00015 0.00000 0.02367 0.02366 1.17986 D31 -1.43404 -0.00150 0.00000 -0.02641 -0.02644 -1.46048 D32 0.62307 -0.00013 0.00000 -0.01454 -0.01454 0.60853 D33 2.66317 0.00110 0.00000 -0.00598 -0.00595 2.65722 D34 1.14331 -0.00032 0.00000 -0.00749 -0.00745 1.13585 D35 -0.97509 0.00002 0.00000 -0.00164 -0.00162 -0.97671 D36 -3.05777 -0.00024 0.00000 -0.00607 -0.00605 -3.06382 D37 -3.02364 -0.00042 0.00000 -0.00442 -0.00443 -3.02807 D38 1.14114 -0.00009 0.00000 0.00143 0.00140 1.14255 D39 -0.94154 -0.00035 0.00000 -0.00301 -0.00303 -0.94456 D40 -0.99370 0.00035 0.00000 0.00747 0.00747 -0.98622 D41 -3.11209 0.00069 0.00000 0.01332 0.01330 -3.09879 D42 1.08841 0.00043 0.00000 0.00888 0.00887 1.09728 D43 -1.72993 0.00162 0.00000 0.16551 0.16551 -1.56442 Item Value Threshold Converged? Maximum Force 0.021536 0.000450 NO RMS Force 0.003950 0.000300 NO Maximum Displacement 0.265913 0.001800 NO RMS Displacement 0.070220 0.001200 NO Predicted change in Energy=-2.229374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.736310 2.514482 0.281187 2 6 0 -0.284317 2.143007 0.193403 3 1 0 -0.739545 2.122827 1.182405 4 1 0 -0.849533 2.829263 -0.433857 5 6 0 -0.307806 0.763037 -0.438021 6 1 0 0.182985 0.783609 -1.413519 7 6 0 0.377530 -0.276318 0.447206 8 1 0 -0.176272 -0.392670 1.377447 9 6 0 1.841798 0.002782 0.736377 10 1 0 2.226930 -0.841426 1.309589 11 1 0 1.885578 0.869463 1.397417 12 6 0 2.708565 0.238418 -0.493952 13 1 0 2.418006 1.144509 -1.026500 14 1 0 2.644926 -0.598339 -1.188396 15 1 0 3.750638 0.351322 -0.198378 16 8 0 -1.620064 0.364921 -0.794431 17 8 0 -2.395887 0.239030 0.402056 18 1 0 -2.212951 -0.691044 0.602026 19 8 0 0.342012 -1.575487 -0.217283 20 8 0 -0.783224 -2.205858 -0.018301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089669 0.000000 3 H 1.773058 1.088928 0.000000 4 H 1.767845 1.088059 1.767329 0.000000 5 C 2.162174 1.517750 2.158982 2.136066 0.000000 6 H 2.484777 2.156046 3.063231 2.492094 1.092198 7 C 2.818661 2.521030 2.746684 3.453490 1.527603 8 H 3.238228 2.800588 2.585158 3.756988 2.156127 9 C 2.781715 3.065249 3.369995 4.074520 2.564761 10 H 3.813355 4.056979 4.195587 5.096881 3.471791 11 H 2.296274 2.789267 2.916919 3.830825 2.862008 12 C 3.109838 3.613483 4.272075 4.401835 3.062164 13 H 2.532779 3.128532 3.975738 3.723766 2.814583 14 H 3.936006 4.243208 4.947735 4.952680 3.336920 15 H 3.741044 4.432211 5.020611 5.230413 4.086307 16 O 3.366016 2.433439 2.788086 2.607051 1.416878 17 O 3.873364 2.850858 2.626995 3.130378 2.310929 18 H 4.367663 3.452311 3.228875 3.914656 2.612590 19 O 4.139056 3.793172 4.099563 4.568207 2.437147 20 O 4.967925 4.382505 4.492339 5.052675 3.035873 6 7 8 9 10 6 H 0.000000 7 C 2.150254 0.000000 8 H 3.049949 1.088845 0.000000 9 C 2.825493 1.518419 2.154057 0.000000 10 H 3.772767 2.117388 2.445684 1.090681 0.000000 11 H 3.287485 2.118943 2.417561 1.090883 1.746819 12 C 2.742515 2.566019 3.496097 1.523325 2.156571 13 H 2.296813 2.890346 3.856444 2.177911 3.072094 14 H 2.832246 2.814245 3.819033 2.170510 2.544355 15 H 3.793625 3.491213 4.296205 2.153815 2.453222 16 O 1.951808 2.437874 2.715793 3.802500 4.547696 17 O 3.200541 2.821252 2.505418 4.257412 4.833367 18 H 3.460857 2.628033 2.199628 4.115876 4.498423 19 O 2.649831 1.459674 2.052033 2.376922 2.534384 20 O 3.437602 2.299385 2.367310 3.512602 3.561741 11 12 13 14 15 11 H 0.000000 12 C 2.157036 0.000000 13 H 2.496899 1.090428 0.000000 14 H 3.068792 1.089250 1.765000 0.000000 15 H 2.508681 1.089049 1.758079 1.761985 0.000000 16 O 4.165127 4.340889 4.119177 4.390127 5.403693 17 O 4.440622 5.182495 5.102375 5.351684 6.176803 18 H 4.457103 5.127025 5.240908 5.178144 6.106682 19 O 3.311741 2.994557 3.516100 2.683522 3.915569 20 O 4.310958 4.288744 4.742288 3.963011 5.208407 16 17 18 19 20 16 O 0.000000 17 O 1.431549 0.000000 18 H 1.848424 0.968758 0.000000 19 O 2.819224 3.342476 2.825127 0.000000 20 O 2.812753 2.958861 2.173380 1.305036 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 0.746220 2.512652 0.282265 2 6 0 -0.276527 2.145828 0.199749 3 1 0 -0.726970 2.128380 1.190990 4 1 0 -0.841657 2.834279 -0.425181 5 6 0 -0.309477 0.765576 -0.430636 6 1 0 0.176597 0.783261 -1.408550 7 6 0 0.375414 -0.276358 0.451900 8 1 0 -0.174334 -0.389560 1.384930 9 6 0 1.842357 -0.003823 0.733681 10 1 0 2.226414 -0.849429 1.305553 11 1 0 1.893379 0.863071 1.393922 12 6 0 2.704134 0.227028 -0.501053 13 1 0 2.415134 1.134106 -1.032767 14 1 0 2.633227 -0.609873 -1.194619 15 1 0 3.748158 0.335318 -0.210682 16 8 0 -1.625292 0.373283 -0.780323 17 8 0 -2.395789 0.251736 0.420048 18 1 0 -2.216156 -0.679043 0.619733 19 8 0 0.330644 -1.575775 -0.211544 20 8 0 -0.796491 -2.200826 -0.006612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0431578 1.4033999 0.9584733 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.3054374934 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.2921802549 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000982 -0.001282 0.002762 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864005339 A.U. after 16 cycles NFock= 16 Conv=0.86D-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 -0.000508997 0.000370633 -0.000124726 2 6 0.000489670 0.001222264 -0.000041404 3 1 0.000205054 0.000274161 -0.000069868 4 1 -0.000008290 0.000184139 0.000275923 5 6 -0.001437288 0.000322846 -0.002373185 6 1 0.000341168 -0.000211436 0.000357105 7 6 0.002917385 -0.002945544 -0.002635355 8 1 0.000566457 -0.000180913 0.000277375 9 6 0.000361220 0.001110941 0.001517914 10 1 0.000249659 0.000135430 -0.000082969 11 1 0.000392723 -0.000463468 0.000313896 12 6 0.000887803 0.000007175 0.000033832 13 1 0.000428013 -0.000133931 0.000049483 14 1 0.000085551 0.000078236 -0.000175337 15 1 0.000003884 -0.000009934 -0.000415059 16 8 -0.001465089 0.001542605 0.004836675 17 8 0.003430365 -0.002874960 -0.004606073 18 1 -0.004605747 -0.001034467 0.000643400 19 8 -0.005019988 0.000191302 0.002255862 20 8 0.002686447 0.002414919 -0.000037491 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019988 RMS 0.001711276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012229477 RMS 0.001857840 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= -1.28D-03 DEPred=-2.23D-03 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D-01 7.5053D-01 Trust test= 5.75D-01 RLast= 2.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00303 0.00336 0.00367 0.00724 Eigenvalues --- 0.00865 0.01365 0.03300 0.03835 0.03901 Eigenvalues --- 0.04620 0.04732 0.05047 0.05378 0.05548 Eigenvalues --- 0.05580 0.05776 0.07551 0.07727 0.08723 Eigenvalues --- 0.12470 0.15342 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16191 0.16825 0.17186 Eigenvalues --- 0.19319 0.20003 0.21532 0.22567 0.25174 Eigenvalues --- 0.28581 0.29031 0.29331 0.31074 0.33459 Eigenvalues --- 0.34018 0.34027 0.34068 0.34130 0.34188 Eigenvalues --- 0.34231 0.34276 0.34319 0.34432 0.35064 Eigenvalues --- 0.36727 0.42444 0.50665 0.57257 RFO step: Lambda=-3.57946155D-03 EMin= 2.48512962D-03 Quartic linear search produced a step of -0.28278. Iteration 1 RMS(Cart)= 0.08244783 RMS(Int)= 0.02214480 Iteration 2 RMS(Cart)= 0.03468109 RMS(Int)= 0.00371274 Iteration 3 RMS(Cart)= 0.00371197 RMS(Int)= 0.00002717 Iteration 4 RMS(Cart)= 0.00003480 RMS(Int)= 0.00001677 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00036 0.00296 -0.01418 -0.01122 2.04796 R2 2.05777 -0.00015 0.00292 -0.01355 -0.01063 2.04715 R3 2.05613 -0.00004 0.00331 -0.01507 -0.01176 2.04437 R4 2.86813 0.00189 0.00660 -0.02504 -0.01844 2.84969 R5 2.06396 -0.00017 0.00254 -0.01185 -0.00932 2.05464 R6 2.88675 0.00209 0.00733 -0.02765 -0.02032 2.86643 R7 2.67751 0.00289 0.00695 -0.02619 -0.01924 2.65827 R8 2.05762 -0.00003 0.00231 -0.01052 -0.00821 2.04941 R9 2.86940 0.00269 0.00745 -0.02682 -0.01936 2.85003 R10 2.75838 -0.00327 0.00698 -0.03848 -0.03150 2.72688 R11 2.06109 -0.00006 0.00341 -0.01556 -0.01215 2.04894 R12 2.06147 -0.00016 0.00318 -0.01477 -0.01158 2.04989 R13 2.87867 0.00121 0.00622 -0.02503 -0.01881 2.85986 R14 2.06061 -0.00025 0.00307 -0.01446 -0.01138 2.04923 R15 2.05838 0.00005 0.00322 -0.01445 -0.01123 2.04715 R16 2.05800 -0.00011 0.00351 -0.01613 -0.01262 2.04539 R17 2.70523 -0.00233 0.01283 -0.06273 -0.04990 2.65534 R18 1.83069 0.00026 0.00609 -0.02724 -0.02115 1.80954 R19 2.46616 -0.00349 0.00991 -0.04922 -0.03931 2.42685 A1 1.90151 -0.00033 -0.00066 0.00200 0.00134 1.90284 A2 1.89440 -0.00043 -0.00113 0.00273 0.00160 1.89600 A3 1.93689 0.00050 0.00189 -0.00601 -0.00413 1.93276 A4 1.89454 -0.00031 -0.00150 0.00503 0.00352 1.89806 A5 1.93321 0.00028 0.00151 -0.00535 -0.00384 1.92937 A6 1.90242 0.00026 -0.00025 0.00201 0.00176 1.90419 A7 1.92569 0.00012 -0.00010 -0.00401 -0.00417 1.92153 A8 1.95044 -0.00050 0.00331 -0.01211 -0.00886 1.94158 A9 1.95461 0.00008 -0.00068 0.00828 0.00763 1.96223 A10 1.90581 -0.00020 0.00020 -0.00562 -0.00548 1.90033 A11 1.76889 -0.00096 -0.00363 0.00433 0.00074 1.76963 A12 1.94991 0.00141 0.00020 0.01025 0.01047 1.96039 A13 1.91729 -0.00008 -0.00128 0.00170 0.00040 1.91768 A14 2.00197 0.00173 0.00544 -0.01246 -0.00703 1.99493 A15 1.90800 -0.00169 -0.00056 -0.00027 -0.00080 1.90720 A16 1.92561 -0.00109 -0.00067 -0.00255 -0.00322 1.92239 A17 1.85609 -0.00062 -0.00283 -0.00140 -0.00422 1.85186 A18 1.84809 0.00162 -0.00075 0.01619 0.01547 1.86356 A19 1.87374 -0.00035 -0.00144 0.00392 0.00247 1.87622 A20 1.87563 -0.00005 0.00058 0.00126 0.00185 1.87748 A21 2.00791 0.00119 0.00432 -0.01437 -0.01005 1.99786 A22 1.85699 0.00000 -0.00168 0.00386 0.00218 1.85917 A23 1.92120 -0.00056 -0.00262 0.00695 0.00433 1.92554 A24 1.92164 -0.00030 0.00038 -0.00035 0.00004 1.92168 A25 1.95128 0.00029 0.00225 -0.00879 -0.00654 1.94474 A26 1.94212 0.00014 0.00104 -0.00392 -0.00289 1.93923 A27 1.91908 0.00045 -0.00034 0.00345 0.00311 1.92219 A28 1.88746 -0.00021 -0.00052 0.00164 0.00110 1.88856 A29 1.87693 -0.00041 -0.00129 0.00368 0.00240 1.87933 A30 1.88449 -0.00031 -0.00135 0.00460 0.00324 1.88774 A31 1.89273 0.01223 0.00424 0.01729 0.02153 1.91426 A32 1.72603 0.00572 0.00125 0.02081 0.02206 1.74809 A33 1.96220 -0.00231 0.00280 -0.01954 -0.01674 1.94546 D1 -0.99089 -0.00001 -0.00267 0.02100 0.01832 -0.97257 D2 1.13307 -0.00052 -0.00020 0.00277 0.00259 1.13566 D3 -2.94717 0.00103 0.00217 0.01342 0.01558 -2.93159 D4 -3.10535 -0.00012 -0.00416 0.02615 0.02198 -3.08337 D5 -0.98139 -0.00063 -0.00169 0.00793 0.00625 -0.97514 D6 1.22155 0.00093 0.00068 0.01857 0.01924 1.24079 D7 1.09451 -0.00008 -0.00307 0.02196 0.01888 1.11339 D8 -3.06471 -0.00058 -0.00060 0.00373 0.00315 -3.06156 D9 -0.86177 0.00097 0.00177 0.01438 0.01614 -0.84563 D10 1.12554 0.00015 -0.00964 -0.05338 -0.06304 1.06250 D11 -1.05503 0.00037 -0.01187 -0.04186 -0.05376 -1.10878 D12 -3.12717 -0.00162 -0.01409 -0.05426 -0.06837 3.08765 D13 -3.02226 -0.00017 -0.00740 -0.07040 -0.07778 -3.10004 D14 1.08036 0.00005 -0.00963 -0.05888 -0.06850 1.01186 D15 -0.99179 -0.00193 -0.01184 -0.07128 -0.08311 -1.07489 D16 -1.07996 -0.00068 -0.01152 -0.06296 -0.07448 -1.15444 D17 3.02266 -0.00046 -0.01375 -0.05144 -0.06520 2.95746 D18 0.95051 -0.00245 -0.01597 -0.06384 -0.07981 0.87071 D19 -1.12679 -0.00186 -0.00635 -0.05341 -0.05981 -1.18660 D20 3.10389 -0.00150 -0.00394 -0.05479 -0.05872 3.04517 D21 1.07644 -0.00134 -0.00230 -0.05494 -0.05720 1.01924 D22 -3.07048 0.00013 -0.00719 0.02581 0.01864 -3.05185 D23 1.22119 0.00033 -0.00483 0.01884 0.01401 1.23521 D24 -0.92564 -0.00006 -0.00877 0.02808 0.01933 -0.90631 D25 1.03652 -0.00019 -0.00913 0.03519 0.02605 1.06257 D26 -0.95499 0.00000 -0.00678 0.02822 0.02143 -0.93357 D27 -3.10183 -0.00038 -0.01071 0.03746 0.02675 -3.07508 D28 -0.96498 0.00019 -0.00511 0.02934 0.02423 -0.94075 D29 -2.95649 0.00039 -0.00276 0.02237 0.01961 -2.93688 D30 1.17986 0.00001 -0.00669 0.03162 0.02493 1.20479 D31 -1.46048 0.00117 0.00748 -0.01725 -0.00975 -1.47023 D32 0.60853 -0.00016 0.00411 -0.01616 -0.01205 0.59648 D33 2.65722 -0.00093 0.00168 -0.01201 -0.01035 2.64687 D34 1.13585 0.00029 0.00211 0.00321 0.00532 1.14117 D35 -0.97671 0.00026 0.00046 0.00997 0.01042 -0.96629 D36 -3.06382 0.00026 0.00171 0.00448 0.00619 -3.05764 D37 -3.02807 0.00025 0.00125 0.00346 0.00472 -3.02335 D38 1.14255 0.00022 -0.00040 0.01022 0.00982 1.15237 D39 -0.94456 0.00022 0.00086 0.00473 0.00559 -0.93898 D40 -0.98622 -0.00027 -0.00211 0.01212 0.01001 -0.97621 D41 -3.09879 -0.00030 -0.00376 0.01888 0.01511 -3.08368 D42 1.09728 -0.00030 -0.00251 0.01339 0.01088 1.10816 D43 -1.56442 -0.00649 -0.04680 -0.36204 -0.40884 -1.97326 Item Value Threshold Converged? Maximum Force 0.012229 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.603310 0.001800 NO RMS Displacement 0.106281 0.001200 NO Predicted change in Energy=-2.494359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.738963 2.515729 0.327102 2 6 0 -0.272576 2.139264 0.229434 3 1 0 -0.732658 2.104629 1.209573 4 1 0 -0.835790 2.819639 -0.395265 5 6 0 -0.274249 0.771044 -0.404609 6 1 0 0.241022 0.802121 -1.361521 7 6 0 0.407807 -0.248862 0.487259 8 1 0 -0.119250 -0.323417 1.432135 9 6 0 1.872204 0.018822 0.729071 10 1 0 2.266919 -0.816396 1.296709 11 1 0 1.944162 0.889915 1.371498 12 6 0 2.686621 0.231327 -0.528650 13 1 0 2.382784 1.132459 -1.049782 14 1 0 2.579823 -0.605218 -1.208607 15 1 0 3.735323 0.332771 -0.280732 16 8 0 -1.562198 0.362347 -0.795698 17 8 0 -2.354874 0.141736 0.343347 18 1 0 -2.477525 -0.806009 0.282768 19 8 0 0.318290 -1.552492 -0.124945 20 8 0 -0.799119 -2.123882 0.147386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083732 0.000000 3 H 1.764490 1.083304 0.000000 4 H 1.758983 1.081836 1.759937 0.000000 5 C 2.146142 1.507992 2.143402 2.124184 0.000000 6 H 2.456796 2.140764 3.042221 2.482650 1.087268 7 C 2.788956 2.496505 2.713175 3.426525 1.516851 8 H 3.165182 2.744958 2.514202 3.705620 2.143711 9 C 2.771345 3.057121 3.371465 4.054865 2.541324 10 H 3.791812 4.040301 4.187773 5.070535 3.445574 11 H 2.277397 2.789105 2.943996 3.817514 2.844298 12 C 3.121566 3.601633 4.268741 4.373160 3.012214 13 H 2.551744 3.114641 3.969355 3.692450 2.758024 14 H 3.935414 4.211451 4.915628 4.904853 3.268981 15 H 3.756720 4.425714 5.032231 5.205065 4.035356 16 O 3.345605 2.423109 2.782947 2.593511 1.406697 17 O 3.899735 2.887743 2.689774 3.166122 2.298797 18 H 4.624036 3.679576 3.517861 4.037369 2.795355 19 O 4.114819 3.755499 4.032365 4.529956 2.414153 20 O 4.891214 4.296323 4.360385 4.973350 2.993456 6 7 8 9 10 6 H 0.000000 7 C 2.133160 0.000000 8 H 3.033339 1.084499 0.000000 9 C 2.764939 1.508173 2.139466 0.000000 10 H 3.713495 2.105612 2.440322 1.084252 0.000000 11 H 3.221457 2.106912 2.394477 1.084754 1.738177 12 C 2.645834 2.540797 3.467756 1.513373 2.146115 13 H 2.189395 2.858510 3.813091 2.159907 3.052455 14 H 2.733858 2.778598 3.786545 2.155168 2.533596 15 H 3.687620 3.464170 4.268750 2.142307 2.442358 16 O 1.940401 2.429089 2.741461 3.773333 4.519926 17 O 3.175116 2.793865 2.529791 4.246420 4.815381 18 H 3.560936 2.945737 2.667471 4.449682 4.851591 19 O 2.660695 1.443003 2.031395 2.369181 2.521922 20 O 3.452562 2.255633 2.313974 3.473543 3.525769 11 12 13 14 15 11 H 0.000000 12 C 2.143722 0.000000 13 H 2.472613 1.084405 0.000000 14 H 3.049004 1.083307 1.756010 0.000000 15 H 2.499706 1.082373 1.749372 1.753841 0.000000 16 O 4.155673 4.259218 4.027470 4.273524 5.322574 17 O 4.483144 5.117136 5.036641 5.226637 6.125070 18 H 4.859301 5.329434 5.399626 5.276484 6.341438 19 O 3.293653 2.992320 3.510901 2.680706 3.905714 20 O 4.255233 4.260800 4.707598 3.944909 5.174900 16 17 18 19 20 16 O 0.000000 17 O 1.405144 0.000000 18 H 1.834658 0.957567 0.000000 19 O 2.766361 3.199299 2.922336 0.000000 20 O 2.766411 2.755322 2.138261 1.284232 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 0.851620 2.461260 0.396481 2 6 0 -0.178010 2.139949 0.291146 3 1 0 -0.635325 2.092764 1.272056 4 1 0 -0.708671 2.870118 -0.305195 5 6 0 -0.251267 0.797583 -0.392029 6 1 0 0.261079 0.837595 -1.350179 7 6 0 0.382019 -0.287181 0.458307 8 1 0 -0.144339 -0.369555 1.402923 9 6 0 1.859016 -0.102471 0.701104 10 1 0 2.213351 -0.976629 1.235796 11 1 0 1.977413 0.739888 1.374235 12 6 0 2.678074 0.114548 -0.552827 13 1 0 2.418014 1.048227 -1.039188 14 1 0 2.526475 -0.690209 -1.262009 15 1 0 3.731544 0.154020 -0.307524 16 8 0 -1.559755 0.468705 -0.790141 17 8 0 -2.357985 0.246831 0.344773 18 1 0 -2.528548 -0.690707 0.250616 19 8 0 0.224380 -1.561461 -0.200190 20 8 0 -0.919340 -2.085493 0.057781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1125581 1.4242898 0.9811365 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 521.5283684719 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 = 521.5152081929 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.007371 -0.000732 0.022092 Ang= -2.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860805149 A.U. after 17 cycles NFock= 17 Conv=0.57D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.002968901 0.002255502 0.000624999 2 6 -0.000529432 0.001923818 0.000330543 3 1 -0.001607628 0.000807371 0.003835161 4 1 -0.002083087 0.003225397 -0.001908369 5 6 0.000477075 -0.000796270 -0.001804025 6 1 0.000482409 0.000137090 -0.002994862 7 6 0.001041718 0.000708940 0.003449047 8 1 -0.002499181 -0.000311755 0.001907091 9 6 0.001261097 0.001233312 0.000627106 10 1 0.001923959 -0.003083876 0.002352022 11 1 0.000878406 0.002523579 0.003025168 12 6 0.001920502 0.000196245 -0.000057123 13 1 0.000298569 0.003135827 -0.002295583 14 1 0.000140879 -0.002946097 -0.003107003 15 1 0.004478811 0.000383597 0.000147245 16 8 0.001815574 0.000794795 -0.012535197 17 8 -0.011139884 0.009660068 0.008526766 18 1 0.001977123 -0.006837037 0.003369179 19 8 0.010243897 0.002814210 -0.003046581 20 8 -0.012049708 -0.015824714 -0.000445585 ------------------------------------------------------------------- Cartesian Forces: Max 0.015824714 RMS 0.004506838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023085337 RMS 0.004918046 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.20D-03 DEPred=-2.49D-03 R=-1.28D+00 Trust test=-1.28D+00 RLast= 4.91D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74192. Iteration 1 RMS(Cart)= 0.06283681 RMS(Int)= 0.01212690 Iteration 2 RMS(Cart)= 0.02084702 RMS(Int)= 0.00118690 Iteration 3 RMS(Cart)= 0.00113720 RMS(Int)= 0.00000360 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000335 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04796 0.00361 0.00832 0.00000 0.00832 2.05628 R2 2.04715 0.00413 0.00788 0.00000 0.00788 2.05503 R3 2.04437 0.00422 0.00873 0.00000 0.00873 2.05310 R4 2.84969 0.00866 0.01368 0.00000 0.01368 2.86337 R5 2.05464 0.00287 0.00691 0.00000 0.00691 2.06155 R6 2.86643 0.01245 0.01508 0.00000 0.01508 2.88151 R7 2.65827 0.00585 0.01428 0.00000 0.01428 2.67255 R8 2.04941 0.00290 0.00609 0.00000 0.00609 2.05550 R9 2.85003 0.01095 0.01437 0.00000 0.01437 2.86440 R10 2.72688 0.01335 0.02337 0.00000 0.02337 2.75025 R11 2.04894 0.00431 0.00901 0.00000 0.00901 2.05795 R12 2.04989 0.00388 0.00859 0.00000 0.00859 2.05848 R13 2.85986 0.00821 0.01395 0.00000 0.01395 2.87381 R14 2.04923 0.00363 0.00844 0.00000 0.00844 2.05767 R15 2.04715 0.00421 0.00833 0.00000 0.00833 2.05549 R16 2.04539 0.00441 0.00936 0.00000 0.00936 2.05475 R17 2.65534 0.01437 0.03702 0.00000 0.03702 2.69236 R18 1.80954 0.00630 0.01569 0.00000 0.01569 1.82523 R19 2.42685 0.01743 0.02917 0.00000 0.02917 2.45601 A1 1.90284 -0.00103 -0.00099 0.00000 -0.00099 1.90185 A2 1.89600 -0.00099 -0.00119 0.00000 -0.00119 1.89481 A3 1.93276 0.00122 0.00306 0.00000 0.00307 1.93582 A4 1.89806 -0.00089 -0.00262 0.00000 -0.00262 1.89545 A5 1.92937 0.00097 0.00285 0.00000 0.00285 1.93222 A6 1.90419 0.00064 -0.00131 0.00000 -0.00131 1.90288 A7 1.92153 0.00010 0.00309 0.00000 0.00310 1.92463 A8 1.94158 0.00397 0.00658 0.00000 0.00659 1.94817 A9 1.96223 -0.00544 -0.00566 0.00000 -0.00566 1.95657 A10 1.90033 -0.00287 0.00407 0.00000 0.00408 1.90441 A11 1.76963 0.00159 -0.00055 0.00000 -0.00055 1.76908 A12 1.96039 0.00232 -0.00777 0.00000 -0.00777 1.95261 A13 1.91768 -0.00140 -0.00029 0.00000 -0.00029 1.91740 A14 1.99493 0.00178 0.00522 0.00000 0.00522 2.00015 A15 1.90720 0.00321 0.00059 0.00000 0.00059 1.90779 A16 1.92239 -0.00011 0.00239 0.00000 0.00239 1.92478 A17 1.85186 0.00166 0.00313 0.00000 0.00313 1.85500 A18 1.86356 -0.00516 -0.01148 0.00000 -0.01148 1.85208 A19 1.87622 -0.00180 -0.00184 0.00000 -0.00184 1.87438 A20 1.87748 -0.00124 -0.00137 0.00000 -0.00137 1.87611 A21 1.99786 0.00557 0.00745 0.00000 0.00746 2.00532 A22 1.85917 0.00046 -0.00162 0.00000 -0.00162 1.85755 A23 1.92554 -0.00198 -0.00322 0.00000 -0.00322 1.92232 A24 1.92168 -0.00131 -0.00003 0.00000 -0.00003 1.92165 A25 1.94474 0.00150 0.00485 0.00000 0.00485 1.94959 A26 1.93923 0.00067 0.00214 0.00000 0.00215 1.94137 A27 1.92219 0.00068 -0.00231 0.00000 -0.00231 1.91988 A28 1.88856 -0.00088 -0.00082 0.00000 -0.00081 1.88775 A29 1.87933 -0.00124 -0.00178 0.00000 -0.00178 1.87755 A30 1.88774 -0.00089 -0.00241 0.00000 -0.00241 1.88533 A31 1.91426 -0.00408 -0.01598 0.00000 -0.01598 1.89828 A32 1.74809 0.00290 -0.01636 0.00000 -0.01636 1.73173 A33 1.94546 0.02309 0.01242 0.00000 0.01242 1.95788 D1 -0.97257 0.00007 -0.01359 0.00000 -0.01359 -0.98616 D2 1.13566 -0.00086 -0.00192 0.00000 -0.00193 1.13374 D3 -2.93159 0.00114 -0.01156 0.00000 -0.01156 -2.94315 D4 -3.08337 -0.00008 -0.01631 0.00000 -0.01630 -3.09968 D5 -0.97514 -0.00102 -0.00464 0.00000 -0.00464 -0.97978 D6 1.24079 0.00098 -0.01428 0.00000 -0.01428 1.22652 D7 1.11339 0.00001 -0.01401 0.00000 -0.01400 1.09938 D8 -3.06156 -0.00093 -0.00234 0.00000 -0.00234 -3.06390 D9 -0.84563 0.00108 -0.01198 0.00000 -0.01197 -0.85761 D10 1.06250 -0.00001 0.04677 0.00000 0.04677 1.10927 D11 -1.10878 -0.00008 0.03988 0.00000 0.03989 -1.06890 D12 3.08765 0.00304 0.05072 0.00000 0.05073 3.13837 D13 -3.10004 0.00075 0.05771 0.00000 0.05770 -3.04234 D14 1.01186 0.00067 0.05082 0.00000 0.05082 1.06268 D15 -1.07489 0.00380 0.06166 0.00000 0.06165 -1.01324 D16 -1.15444 0.00224 0.05526 0.00000 0.05526 -1.09919 D17 2.95746 0.00217 0.04837 0.00000 0.04837 3.00583 D18 0.87071 0.00529 0.05921 0.00000 0.05921 0.92992 D19 -1.18660 0.00444 0.04437 0.00000 0.04438 -1.14222 D20 3.04517 0.00583 0.04357 0.00000 0.04357 3.08873 D21 1.01924 0.00729 0.04243 0.00000 0.04243 1.06167 D22 -3.05185 -0.00104 -0.01383 0.00000 -0.01383 -3.06568 D23 1.23521 -0.00009 -0.01040 0.00000 -0.01040 1.22481 D24 -0.90631 -0.00120 -0.01434 0.00000 -0.01435 -0.92066 D25 1.06257 -0.00043 -0.01933 0.00000 -0.01933 1.04324 D26 -0.93357 0.00052 -0.01590 0.00000 -0.01590 -0.94946 D27 -3.07508 -0.00059 -0.01985 0.00000 -0.01984 -3.09492 D28 -0.94075 0.00047 -0.01798 0.00000 -0.01798 -0.95873 D29 -2.93688 0.00142 -0.01455 0.00000 -0.01455 -2.95143 D30 1.20479 0.00031 -0.01849 0.00000 -0.01849 1.18629 D31 -1.47023 -0.00094 0.00723 0.00000 0.00723 -1.46299 D32 0.59648 -0.00001 0.00894 0.00000 0.00894 0.60542 D33 2.64687 -0.00180 0.00768 0.00000 0.00768 2.65455 D34 1.14117 0.00072 -0.00395 0.00000 -0.00395 1.13722 D35 -0.96629 0.00035 -0.00773 0.00000 -0.00773 -0.97402 D36 -3.05764 0.00058 -0.00459 0.00000 -0.00459 -3.06223 D37 -3.02335 0.00082 -0.00350 0.00000 -0.00350 -3.02685 D38 1.15237 0.00045 -0.00729 0.00000 -0.00729 1.14508 D39 -0.93898 0.00069 -0.00415 0.00000 -0.00414 -0.94312 D40 -0.97621 -0.00060 -0.00743 0.00000 -0.00743 -0.98364 D41 -3.08368 -0.00097 -0.01121 0.00000 -0.01121 -3.09489 D42 1.10816 -0.00074 -0.00807 0.00000 -0.00807 1.10009 D43 -1.97326 0.00792 0.30333 0.00000 0.30333 -1.66993 Item Value Threshold Converged? Maximum Force 0.023085 0.000450 NO RMS Force 0.004918 0.000300 NO Maximum Displacement 0.448375 0.001800 NO RMS Displacement 0.078281 0.001200 NO Predicted change in Energy=-9.757280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.737678 2.515625 0.292625 2 6 0 -0.280701 2.143187 0.201865 3 1 0 -0.737718 2.119693 1.188368 4 1 0 -0.844843 2.827957 -0.425202 5 6 0 -0.298709 0.766063 -0.429906 6 1 0 0.198966 0.788880 -1.400430 7 6 0 0.385022 -0.268273 0.457654 8 1 0 -0.162441 -0.373418 1.391662 9 6 0 1.849412 0.007640 0.735159 10 1 0 2.236560 -0.834165 1.307390 11 1 0 1.900452 0.875688 1.391257 12 6 0 2.703387 0.236720 -0.502157 13 1 0 2.409780 1.141419 -1.032213 14 1 0 2.628654 -0.600230 -1.192850 15 1 0 3.747285 0.346553 -0.218445 16 8 0 -1.604743 0.365524 -0.795897 17 8 0 -2.386130 0.215338 0.385943 18 1 0 -2.282736 -0.735574 0.520038 19 8 0 0.335266 -1.569062 -0.193176 20 8 0 -0.788759 -2.184037 0.024790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088137 0.000000 3 H 1.770850 1.087476 0.000000 4 H 1.765559 1.086453 1.765424 0.000000 5 C 2.158035 1.515232 2.154960 2.133001 0.000000 6 H 2.477558 2.152110 3.057829 2.489667 1.090926 7 C 2.810995 2.514707 2.738041 3.446541 1.524828 8 H 3.219420 2.786198 2.566685 3.743724 2.152927 9 C 2.778809 3.063061 3.370372 4.069353 2.558711 10 H 3.807557 4.052580 4.193539 5.089996 3.465042 11 H 2.290946 2.789020 2.923808 3.827208 2.857440 12 C 3.112732 3.610407 4.271377 4.394357 3.049263 13 H 2.537629 3.124928 3.974260 3.715568 2.799925 14 H 3.935858 4.235081 4.939700 4.940337 3.319382 15 H 3.744837 4.430487 5.023783 5.223768 4.073177 16 O 3.360766 2.430782 2.786781 2.603543 1.414251 17 O 3.880491 2.860650 2.643430 3.139953 2.307864 18 H 4.443525 3.520886 3.314558 3.957242 2.663394 19 O 4.133111 3.783683 4.082508 4.558538 2.431208 20 O 4.948592 4.360544 4.458544 5.032467 3.024894 6 7 8 9 10 6 H 0.000000 7 C 2.145849 0.000000 8 H 3.045871 1.087723 0.000000 9 C 2.809813 1.515775 2.150292 0.000000 10 H 3.757440 2.114350 2.444298 1.089022 0.000000 11 H 3.270491 2.115843 2.411596 1.089302 1.744592 12 C 2.717334 2.559506 3.488809 1.520757 2.153877 13 H 2.268825 2.882114 3.845286 2.173263 3.067031 14 H 2.806439 2.805039 3.810690 2.166550 2.541587 15 H 3.766074 3.484241 4.289145 2.150847 2.450420 16 O 1.948860 2.435622 2.722441 3.795180 4.540779 17 O 3.194182 2.813949 2.510557 4.254986 4.829056 18 H 3.488696 2.709095 2.320891 4.203961 4.588429 19 O 2.652532 1.455371 2.046702 2.374959 2.531144 20 O 3.441669 2.288074 2.353499 3.502573 3.552432 11 12 13 14 15 11 H 0.000000 12 C 2.153602 0.000000 13 H 2.490629 1.088873 0.000000 14 H 3.063694 1.087716 1.762683 0.000000 15 H 2.506375 1.087326 1.755833 1.759886 0.000000 16 O 4.162968 4.320053 4.095638 4.360264 5.383123 17 O 4.452135 5.166466 5.086212 5.320319 6.164518 18 H 4.566646 5.181859 5.286993 5.203273 6.170698 19 O 3.307119 2.994047 3.514868 2.682837 3.913067 20 O 4.296627 4.281684 4.733557 3.958509 5.199879 16 17 18 19 20 16 O 0.000000 17 O 1.424734 0.000000 18 H 1.844932 0.965870 0.000000 19 O 2.805268 3.305368 2.838540 0.000000 20 O 2.799932 2.905000 2.138992 1.299667 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 0.777135 2.499498 0.312919 2 6 0 -0.248044 2.145732 0.224038 3 1 0 -0.700331 2.120780 1.212683 4 1 0 -0.803355 2.846179 -0.393526 5 6 0 -0.293340 0.775227 -0.420626 6 1 0 0.199669 0.798642 -1.393515 7 6 0 0.376773 -0.279287 0.453474 8 1 0 -0.167641 -0.383798 1.389334 9 6 0 1.847162 -0.031576 0.725812 10 1 0 2.222484 -0.885421 1.287996 11 1 0 1.916720 0.829146 1.389812 12 6 0 2.698645 0.194405 -0.513789 13 1 0 2.418163 1.109100 -1.033701 14 1 0 2.605764 -0.634483 -1.211962 15 1 0 3.745744 0.283331 -0.234587 16 8 0 -1.608030 0.401004 -0.783463 17 8 0 -2.385844 0.253166 0.401027 18 1 0 -2.298383 -0.700639 0.525571 19 8 0 0.300969 -1.572737 -0.209358 20 8 0 -0.832488 -2.170100 0.008734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0609931 1.4089768 0.9641746 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.6472841187 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.6340285814 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002122 -0.000116 0.006306 Ang= -0.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.005279 0.000614 -0.015795 Ang= 1.91 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) = -497.864548107 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0056 = 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 0.000376048 0.000860950 0.000062615 2 6 0.000234425 0.001343810 0.000054528 3 1 -0.000268631 0.000381870 0.000931689 4 1 -0.000528274 0.000958418 -0.000292115 5 6 -0.000894462 -0.000010184 -0.002171318 6 1 0.000361853 -0.000109081 -0.000537443 7 6 0.002285602 -0.001830330 -0.000943051 8 1 -0.000429963 -0.000188942 0.000535976 9 6 0.000610305 0.001084769 0.001196610 10 1 0.000679754 -0.000684831 0.000550421 11 1 0.000464198 0.000279530 0.001013843 12 6 0.001152053 0.000066732 0.000042926 13 1 0.000402136 0.000699580 -0.000550796 14 1 0.000135129 -0.000690378 -0.000935469 15 1 0.001138906 0.000095786 -0.000242418 16 8 -0.000877122 0.001170641 0.000837567 17 8 -0.000626354 0.000252318 -0.002044680 18 1 -0.001640117 -0.002470910 0.001826668 19 8 -0.001447575 0.000770937 0.001369229 20 8 -0.001127913 -0.001980683 -0.000704784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470910 RMS 0.001012121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006507209 RMS 0.001432970 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00303 0.00339 0.00367 0.00735 Eigenvalues --- 0.01120 0.03035 0.03309 0.03843 0.04087 Eigenvalues --- 0.04620 0.04757 0.05307 0.05392 0.05562 Eigenvalues --- 0.05578 0.05777 0.07527 0.07707 0.08696 Eigenvalues --- 0.12454 0.15611 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16074 0.17061 0.17178 Eigenvalues --- 0.19590 0.20567 0.22104 0.24059 0.28543 Eigenvalues --- 0.29015 0.29293 0.30375 0.31575 0.34008 Eigenvalues --- 0.34027 0.34066 0.34116 0.34184 0.34195 Eigenvalues --- 0.34270 0.34318 0.34430 0.34754 0.35575 Eigenvalues --- 0.37082 0.42053 0.51553 0.57934 RFO step: Lambda=-7.28984353D-04 EMin= 2.59919946D-03 Quartic linear search produced a step of 0.02777. Iteration 1 RMS(Cart)= 0.03242009 RMS(Int)= 0.00042276 Iteration 2 RMS(Cart)= 0.00045800 RMS(Int)= 0.00001791 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05628 0.00065 -0.00008 0.00112 0.00104 2.05732 R2 2.05503 0.00095 -0.00008 0.00189 0.00181 2.05685 R3 2.05310 0.00105 -0.00008 0.00201 0.00192 2.05502 R4 2.86337 0.00354 -0.00013 0.00897 0.00884 2.87221 R5 2.06155 0.00064 -0.00007 0.00114 0.00107 2.06262 R6 2.88151 0.00411 -0.00015 0.01133 0.01118 2.89269 R7 2.67255 0.00304 -0.00014 0.00458 0.00444 2.67699 R8 2.05550 0.00069 -0.00006 0.00131 0.00125 2.05675 R9 2.86440 0.00478 -0.00014 0.01254 0.01240 2.87680 R10 2.75025 0.00087 -0.00023 0.00155 0.00132 2.75158 R11 2.05795 0.00106 -0.00009 0.00205 0.00197 2.05992 R12 2.05848 0.00085 -0.00008 0.00158 0.00150 2.05998 R13 2.87381 0.00299 -0.00013 0.00766 0.00753 2.88134 R14 2.05767 0.00074 -0.00008 0.00131 0.00123 2.05890 R15 2.05549 0.00112 -0.00008 0.00221 0.00213 2.05761 R16 2.05475 0.00104 -0.00009 0.00197 0.00188 2.05663 R17 2.69236 0.00130 -0.00036 0.00072 0.00036 2.69272 R18 1.82523 0.00251 -0.00015 0.00271 0.00256 1.82779 R19 2.45601 0.00179 -0.00028 0.00075 0.00047 2.45648 A1 1.90185 -0.00050 0.00001 -0.00186 -0.00185 1.90000 A2 1.89481 -0.00059 0.00001 -0.00318 -0.00318 1.89164 A3 1.93582 0.00072 -0.00003 0.00359 0.00356 1.93938 A4 1.89545 -0.00043 0.00003 -0.00235 -0.00232 1.89312 A5 1.93222 0.00039 -0.00003 0.00194 0.00191 1.93412 A6 1.90288 0.00036 0.00001 0.00163 0.00164 1.90452 A7 1.92463 -0.00018 -0.00003 -0.00251 -0.00253 1.92210 A8 1.94817 0.00105 -0.00006 0.00655 0.00647 1.95464 A9 1.95657 -0.00058 0.00005 -0.00087 -0.00086 1.95571 A10 1.90441 -0.00052 -0.00004 -0.00488 -0.00491 1.89950 A11 1.76908 -0.00009 0.00001 -0.00399 -0.00398 1.76509 A12 1.95261 0.00018 0.00007 0.00434 0.00440 1.95701 A13 1.91740 -0.00073 0.00000 -0.00648 -0.00647 1.91092 A14 2.00015 0.00230 -0.00005 0.01193 0.01186 2.01201 A15 1.90779 -0.00105 -0.00001 -0.00020 -0.00030 1.90750 A16 1.92478 -0.00082 -0.00002 -0.00454 -0.00453 1.92025 A17 1.85500 -0.00002 -0.00003 -0.00636 -0.00640 1.84860 A18 1.85208 0.00020 0.00011 0.00476 0.00482 1.85691 A19 1.87438 -0.00071 0.00002 -0.00431 -0.00426 1.87012 A20 1.87611 -0.00039 0.00001 0.00389 0.00385 1.87996 A21 2.00532 0.00233 -0.00007 0.01013 0.01003 2.01535 A22 1.85755 0.00011 0.00002 -0.00529 -0.00527 1.85228 A23 1.92232 -0.00093 0.00003 -0.00689 -0.00684 1.91548 A24 1.92165 -0.00055 0.00000 0.00143 0.00136 1.92301 A25 1.94959 0.00059 -0.00005 0.00289 0.00284 1.95244 A26 1.94137 0.00028 -0.00002 0.00149 0.00147 1.94284 A27 1.91988 0.00052 0.00002 0.00244 0.00246 1.92235 A28 1.88775 -0.00038 0.00001 -0.00125 -0.00124 1.88651 A29 1.87755 -0.00062 0.00002 -0.00343 -0.00342 1.87413 A30 1.88533 -0.00046 0.00002 -0.00254 -0.00252 1.88281 A31 1.89828 0.00651 0.00015 0.01899 0.01914 1.91742 A32 1.73173 0.00420 0.00016 0.02138 0.02154 1.75326 A33 1.95788 0.00384 -0.00012 0.01531 0.01519 1.97307 D1 -0.98616 -0.00001 0.00013 0.01611 0.01625 -0.96991 D2 1.13374 -0.00009 0.00002 0.01260 0.01262 1.14636 D3 -2.94315 0.00054 0.00011 0.02294 0.02305 -2.92010 D4 -3.09968 -0.00013 0.00016 0.01474 0.01490 -3.08478 D5 -0.97978 -0.00021 0.00004 0.01123 0.01127 -0.96850 D6 1.22652 0.00042 0.00014 0.02157 0.02170 1.24822 D7 1.09938 -0.00006 0.00014 0.01542 0.01556 1.11494 D8 -3.06390 -0.00014 0.00002 0.01191 0.01193 -3.05197 D9 -0.85761 0.00049 0.00012 0.02225 0.02236 -0.83524 D10 1.10927 0.00025 -0.00045 0.02403 0.02358 1.13285 D11 -1.06890 0.00020 -0.00039 0.02629 0.02593 -1.04297 D12 3.13837 -0.00080 -0.00049 0.01255 0.01208 -3.13274 D13 -3.04234 0.00036 -0.00056 0.02183 0.02126 -3.02108 D14 1.06268 0.00031 -0.00049 0.02409 0.02361 1.08629 D15 -1.01324 -0.00069 -0.00060 0.01035 0.00976 -1.00348 D16 -1.09919 0.00005 -0.00053 0.01657 0.01601 -1.08317 D17 3.00583 0.00000 -0.00047 0.01883 0.01836 3.02419 D18 0.92992 -0.00100 -0.00057 0.00509 0.00451 0.93442 D19 -1.14222 -0.00062 -0.00043 0.01153 0.01111 -1.13111 D20 3.08873 -0.00010 -0.00042 0.01708 0.01665 3.10539 D21 1.06167 0.00048 -0.00041 0.02308 0.02267 1.08434 D22 -3.06568 -0.00009 0.00013 0.00482 0.00493 -3.06074 D23 1.22481 0.00031 0.00010 0.01114 0.01123 1.23604 D24 -0.92066 -0.00026 0.00014 -0.00051 -0.00041 -0.92106 D25 1.04324 -0.00020 0.00019 0.00807 0.00825 1.05149 D26 -0.94946 0.00020 0.00015 0.01438 0.01455 -0.93491 D27 -3.09492 -0.00037 0.00019 0.00274 0.00291 -3.09201 D28 -0.95873 0.00012 0.00017 0.01517 0.01537 -0.94336 D29 -2.95143 0.00052 0.00014 0.02149 0.02167 -2.92976 D30 1.18629 -0.00005 0.00018 0.00984 0.01003 1.19632 D31 -1.46299 0.00137 -0.00007 0.01532 0.01524 -1.44776 D32 0.60542 -0.00006 -0.00009 0.00401 0.00393 0.60934 D33 2.65455 -0.00091 -0.00007 -0.00195 -0.00202 2.65253 D34 1.13722 0.00038 0.00004 0.02656 0.02661 1.16384 D35 -0.97402 0.00027 0.00007 0.02512 0.02520 -0.94882 D36 -3.06223 0.00033 0.00004 0.02574 0.02580 -3.03643 D37 -3.02685 0.00040 0.00003 0.02284 0.02287 -3.00398 D38 1.14508 0.00029 0.00007 0.02140 0.02146 1.16654 D39 -0.94312 0.00034 0.00004 0.02202 0.02205 -0.92107 D40 -0.98364 -0.00035 0.00007 0.01312 0.01319 -0.97045 D41 -3.09489 -0.00046 0.00011 0.01168 0.01178 -3.08311 D42 1.10009 -0.00040 0.00008 0.01230 0.01237 1.11246 D43 -1.66993 -0.00131 -0.00293 -0.04470 -0.04763 -1.71757 Item Value Threshold Converged? Maximum Force 0.006507 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.168753 0.001800 NO RMS Displacement 0.032455 0.001200 NO Predicted change in Energy=-3.710948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.735020 2.530112 0.242404 2 6 0 -0.282543 2.147034 0.187120 3 1 0 -0.708689 2.134442 1.188587 4 1 0 -0.870556 2.823230 -0.428991 5 6 0 -0.312123 0.758356 -0.429990 6 1 0 0.169338 0.772258 -1.409456 7 6 0 0.391734 -0.275994 0.451987 8 1 0 -0.153854 -0.387191 1.387160 9 6 0 1.860988 0.003732 0.735804 10 1 0 2.247504 -0.846878 1.297323 11 1 0 1.911643 0.859391 1.409289 12 6 0 2.730981 0.248657 -0.492186 13 1 0 2.460431 1.171886 -1.003569 14 1 0 2.648136 -0.569745 -1.205580 15 1 0 3.776043 0.332937 -0.200313 16 8 0 -1.626064 0.358262 -0.776746 17 8 0 -2.420034 0.232099 0.399734 18 1 0 -2.372036 -0.723366 0.542235 19 8 0 0.339382 -1.577840 -0.198092 20 8 0 -0.779624 -2.205855 0.009755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088687 0.000000 3 H 1.770908 1.088437 0.000000 4 H 1.764813 1.087472 1.765556 0.000000 5 C 2.165120 1.519910 2.161173 2.139054 0.000000 6 H 2.477639 2.154823 3.062075 2.499836 1.091491 7 C 2.834784 2.529005 2.750220 3.460446 1.530744 8 H 3.257487 2.806947 2.589576 3.757508 2.153917 9 C 2.809599 3.080507 3.368706 4.094833 2.578943 10 H 3.847665 4.073965 4.199901 5.115873 3.480241 11 H 2.353162 2.822441 2.922431 3.869957 2.887610 12 C 3.119057 3.625826 4.267612 4.427583 3.086121 13 H 2.524731 3.145244 3.971824 3.761988 2.861303 14 H 3.919922 4.231948 4.930816 4.949401 3.335945 15 H 3.777750 4.462418 5.028646 5.276811 4.116654 16 O 3.366054 2.435938 2.803377 2.601498 1.416600 17 O 3.906403 2.877681 2.677666 3.130755 2.325656 18 H 4.508749 3.568092 3.369208 3.971909 2.717345 19 O 4.150402 3.796033 4.099069 4.570195 2.436400 20 O 4.977717 4.384768 4.498095 5.049007 3.032900 6 7 8 9 10 6 H 0.000000 7 C 2.147851 0.000000 8 H 3.044640 1.088384 0.000000 9 C 2.838037 1.522335 2.153294 0.000000 10 H 3.777172 2.117636 2.446610 1.090062 0.000000 11 H 3.314898 2.125006 2.412620 1.090093 1.742611 12 C 2.770841 2.576586 3.501216 1.524741 2.153204 13 H 2.360838 2.914534 3.870503 2.179297 3.068363 14 H 2.826125 2.815168 3.821881 2.171969 2.549869 15 H 3.829276 3.499977 4.299156 2.156879 2.443626 16 O 1.948122 2.446135 2.721322 3.817464 4.556167 17 O 3.204651 2.857784 2.548353 4.300261 4.873989 18 H 3.536180 2.801199 2.397341 4.299376 4.682474 19 O 2.649392 1.456072 2.043025 2.385123 2.532094 20 O 3.432761 2.300438 2.365666 3.518843 3.559235 11 12 13 14 15 11 H 0.000000 12 C 2.158684 0.000000 13 H 2.494134 1.089524 0.000000 14 H 3.069592 1.088843 1.763327 0.000000 15 H 2.518722 1.088323 1.754962 1.759992 0.000000 16 O 4.188705 4.367703 4.172873 4.394757 5.432833 17 O 4.491784 5.227691 5.164436 5.376462 6.225881 18 H 4.648313 5.296758 5.416108 5.317950 6.282200 19 O 3.315988 3.023628 3.564917 2.713233 3.932138 20 O 4.312465 4.312879 4.788937 3.987911 5.219550 16 17 18 19 20 16 O 0.000000 17 O 1.424925 0.000000 18 H 1.861748 0.967225 0.000000 19 O 2.818920 3.353752 2.937686 0.000000 20 O 2.812427 2.964229 2.239885 1.299915 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 0.764653 2.520712 0.258804 2 6 0 -0.257977 2.151205 0.204648 3 1 0 -0.680334 2.136333 1.207688 4 1 0 -0.839618 2.839674 -0.403873 5 6 0 -0.307886 0.767852 -0.423021 6 1 0 0.169884 0.783151 -1.404272 7 6 0 0.386007 -0.282283 0.448132 8 1 0 -0.157313 -0.393698 1.384599 9 6 0 1.859845 -0.023706 0.728206 10 1 0 2.237543 -0.883551 1.281601 11 1 0 1.924169 0.825981 1.408057 12 6 0 2.728122 0.219517 -0.501335 13 1 0 2.467512 1.150092 -1.004501 14 1 0 2.631936 -0.592193 -1.220677 15 1 0 3.775317 0.288070 -0.213012 16 8 0 -1.628225 0.387408 -0.767582 17 8 0 -2.419154 0.262355 0.411063 18 1 0 -2.382933 -0.694725 0.546003 19 8 0 0.314320 -1.578266 -0.211745 20 8 0 -0.811877 -2.193417 -0.004261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0465885 1.3837723 0.9474406 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 514.8887553566 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 = 514.8755131621 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000290 0.000018 -0.002875 Ang= 0.33 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) = -497.864758145 A.U. after 16 cycles NFock= 16 Conv=0.35D-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 0.000385242 0.000060781 0.000063660 2 6 -0.000080403 -0.000282497 0.000199576 3 1 -0.000087593 0.000166246 0.000431381 4 1 -0.000301212 0.000142330 -0.000200006 5 6 0.000093528 0.000191015 0.000187701 6 1 0.000237457 0.000000040 -0.000446619 7 6 -0.000556212 -0.000784022 0.000127778 8 1 -0.000431561 0.000284469 0.000705988 9 6 -0.000262503 -0.000109101 -0.000374621 10 1 0.000052358 -0.000432161 0.000225508 11 1 -0.000240603 0.000328014 0.000157414 12 6 -0.000421399 -0.000033921 0.000107550 13 1 -0.000278501 0.000394120 -0.000340631 14 1 -0.000013408 -0.000316612 -0.000270227 15 1 0.000353415 -0.000029229 0.000139852 16 8 -0.000490029 -0.000657239 0.000080255 17 8 0.001320055 0.000296221 -0.000276439 18 1 0.000524739 -0.000331116 -0.000433589 19 8 0.001085910 0.000604003 -0.000776458 20 8 -0.000889280 0.000508659 0.000691928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320055 RMS 0.000428955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002666274 RMS 0.000607474 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 Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.10D-04 DEPred=-3.71D-04 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 4.2426D-01 3.8612D-01 Trust test= 5.66D-01 RLast= 1.29D-01 DXMaxT set to 3.86D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00320 0.00348 0.00367 0.00725 Eigenvalues --- 0.01131 0.03162 0.03266 0.03785 0.03957 Eigenvalues --- 0.04626 0.04767 0.05323 0.05369 0.05530 Eigenvalues --- 0.05558 0.05757 0.07560 0.07776 0.08812 Eigenvalues --- 0.12530 0.15552 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16079 0.17308 0.17658 Eigenvalues --- 0.19621 0.20520 0.22157 0.26834 0.28600 Eigenvalues --- 0.28917 0.29192 0.29690 0.31821 0.34013 Eigenvalues --- 0.34031 0.34058 0.34128 0.34184 0.34209 Eigenvalues --- 0.34258 0.34321 0.34402 0.34789 0.37120 Eigenvalues --- 0.39987 0.43510 0.50975 0.59055 RFO step: Lambda=-2.36889026D-04 EMin= 2.82144770D-03 Quartic linear search produced a step of -0.29586. Iteration 1 RMS(Cart)= 0.05311933 RMS(Int)= 0.00117567 Iteration 2 RMS(Cart)= 0.00147158 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 0.00039 -0.00031 0.00138 0.00107 2.05839 R2 2.05685 0.00043 -0.00054 0.00197 0.00143 2.05828 R3 2.05502 0.00036 -0.00057 0.00187 0.00130 2.05632 R4 2.87221 0.00028 -0.00262 0.00596 0.00335 2.87556 R5 2.06262 0.00051 -0.00032 0.00161 0.00129 2.06391 R6 2.89269 -0.00079 -0.00331 0.00507 0.00176 2.89445 R7 2.67699 -0.00091 -0.00131 0.00069 -0.00062 2.67636 R8 2.05675 0.00079 -0.00037 0.00224 0.00187 2.05861 R9 2.87680 -0.00089 -0.00367 0.00566 0.00199 2.87879 R10 2.75158 -0.00096 -0.00039 -0.00040 -0.00080 2.75078 R11 2.05992 0.00047 -0.00058 0.00211 0.00153 2.06144 R12 2.05998 0.00034 -0.00044 0.00156 0.00112 2.06110 R13 2.88134 0.00009 -0.00223 0.00484 0.00261 2.88395 R14 2.05890 0.00056 -0.00036 0.00182 0.00145 2.06035 R15 2.05761 0.00042 -0.00063 0.00210 0.00147 2.05908 R16 2.05663 0.00037 -0.00056 0.00187 0.00131 2.05794 R17 2.69272 -0.00161 -0.00011 -0.00276 -0.00286 2.68986 R18 1.82779 0.00029 -0.00076 0.00182 0.00106 1.82885 R19 2.45648 0.00063 -0.00014 0.00091 0.00077 2.45726 A1 1.90000 -0.00011 0.00055 -0.00165 -0.00110 1.89890 A2 1.89164 0.00012 0.00094 -0.00140 -0.00046 1.89118 A3 1.93938 -0.00010 -0.00105 0.00170 0.00064 1.94003 A4 1.89312 -0.00007 0.00069 -0.00160 -0.00091 1.89222 A5 1.93412 0.00029 -0.00056 0.00222 0.00166 1.93578 A6 1.90452 -0.00013 -0.00049 0.00057 0.00009 1.90461 A7 1.92210 -0.00015 0.00075 0.00145 0.00219 1.92430 A8 1.95464 -0.00009 -0.00191 0.00307 0.00115 1.95579 A9 1.95571 0.00113 0.00025 0.00108 0.00134 1.95706 A10 1.89950 0.00058 0.00145 0.00134 0.00278 1.90229 A11 1.76509 -0.00004 0.00118 -0.00133 -0.00015 1.76494 A12 1.95701 -0.00141 -0.00130 -0.00592 -0.00721 1.94980 A13 1.91092 0.00006 0.00191 -0.00450 -0.00260 1.90833 A14 2.01201 -0.00034 -0.00351 0.00533 0.00182 2.01384 A15 1.90750 -0.00042 0.00009 -0.00255 -0.00244 1.90505 A16 1.92025 0.00023 0.00134 0.00010 0.00143 1.92169 A17 1.84860 -0.00004 0.00189 -0.00240 -0.00051 1.84809 A18 1.85691 0.00054 -0.00143 0.00359 0.00218 1.85908 A19 1.87012 0.00025 0.00126 -0.00190 -0.00065 1.86947 A20 1.87996 0.00006 -0.00114 0.00090 -0.00023 1.87973 A21 2.01535 -0.00085 -0.00297 0.00335 0.00039 2.01574 A22 1.85228 -0.00006 0.00156 -0.00183 -0.00027 1.85201 A23 1.91548 0.00029 0.00202 -0.00256 -0.00054 1.91494 A24 1.92301 0.00036 -0.00040 0.00159 0.00121 1.92422 A25 1.95244 -0.00003 -0.00084 0.00165 0.00081 1.95325 A26 1.94284 0.00000 -0.00043 0.00070 0.00026 1.94310 A27 1.92235 -0.00004 -0.00073 0.00153 0.00080 1.92315 A28 1.88651 -0.00003 0.00037 -0.00116 -0.00079 1.88571 A29 1.87413 0.00010 0.00101 -0.00130 -0.00028 1.87385 A30 1.88281 0.00000 0.00074 -0.00165 -0.00090 1.88191 A31 1.91742 -0.00267 -0.00566 0.00215 -0.00352 1.91391 A32 1.75326 -0.00125 -0.00637 0.00703 0.00065 1.75392 A33 1.97307 -0.00261 -0.00449 0.00479 0.00029 1.97336 D1 -0.96991 -0.00002 -0.00481 0.00862 0.00381 -0.96610 D2 1.14636 0.00056 -0.00373 0.01340 0.00967 1.15603 D3 -2.92010 -0.00050 -0.00682 0.00879 0.00197 -2.91813 D4 -3.08478 -0.00001 -0.00441 0.00805 0.00365 -3.08113 D5 -0.96850 0.00057 -0.00334 0.01284 0.00950 -0.95900 D6 1.24822 -0.00049 -0.00642 0.00822 0.00180 1.25002 D7 1.11494 -0.00001 -0.00460 0.00830 0.00370 1.11864 D8 -3.05197 0.00056 -0.00353 0.01308 0.00955 -3.04241 D9 -0.83524 -0.00050 -0.00662 0.00847 0.00185 -0.83340 D10 1.13285 -0.00015 -0.00698 -0.05904 -0.06602 1.06684 D11 -1.04297 -0.00024 -0.00767 -0.05951 -0.06719 -1.11016 D12 -3.13274 -0.00039 -0.00357 -0.06585 -0.06942 3.08103 D13 -3.02108 0.00000 -0.00629 -0.05427 -0.06056 -3.08163 D14 1.08629 -0.00009 -0.00698 -0.05475 -0.06173 1.02456 D15 -1.00348 -0.00024 -0.00289 -0.06108 -0.06396 -1.06744 D16 -1.08317 -0.00046 -0.00474 -0.05819 -0.06293 -1.14610 D17 3.02419 -0.00055 -0.00543 -0.05867 -0.06410 2.96009 D18 0.93442 -0.00070 -0.00133 -0.06500 -0.06633 0.86809 D19 -1.13111 -0.00055 -0.00329 -0.01733 -0.02062 -1.15173 D20 3.10539 -0.00084 -0.00493 -0.01874 -0.02366 3.08172 D21 1.08434 -0.00090 -0.00671 -0.01711 -0.02381 1.06053 D22 -3.06074 0.00014 -0.00146 0.00153 0.00008 -3.06067 D23 1.23604 0.00006 -0.00332 0.00414 0.00081 1.23686 D24 -0.92106 0.00014 0.00012 -0.00099 -0.00086 -0.92192 D25 1.05149 0.00013 -0.00244 0.00343 0.00099 1.05248 D26 -0.93491 0.00006 -0.00431 0.00604 0.00173 -0.93318 D27 -3.09201 0.00013 -0.00086 0.00091 0.00005 -3.09196 D28 -0.94336 -0.00022 -0.00455 0.00427 -0.00028 -0.94364 D29 -2.92976 -0.00030 -0.00641 0.00688 0.00046 -2.92930 D30 1.19632 -0.00022 -0.00297 0.00175 -0.00122 1.19511 D31 -1.44776 -0.00006 -0.00451 0.00888 0.00437 -1.44339 D32 0.60934 -0.00022 -0.00116 0.00098 -0.00018 0.60916 D33 2.65253 0.00028 0.00060 0.00165 0.00224 2.65477 D34 1.16384 -0.00015 -0.00787 0.00467 -0.00321 1.16063 D35 -0.94882 -0.00009 -0.00746 0.00452 -0.00294 -0.95176 D36 -3.03643 -0.00006 -0.00763 0.00513 -0.00250 -3.03894 D37 -3.00398 -0.00019 -0.00677 0.00256 -0.00421 -3.00819 D38 1.16654 -0.00014 -0.00635 0.00241 -0.00394 1.16261 D39 -0.92107 -0.00011 -0.00652 0.00302 -0.00350 -0.92457 D40 -0.97045 0.00011 -0.00390 -0.00025 -0.00415 -0.97460 D41 -3.08311 0.00017 -0.00349 -0.00040 -0.00388 -3.08699 D42 1.11246 0.00019 -0.00366 0.00021 -0.00345 1.10902 D43 -1.71757 0.00025 0.01409 0.07805 0.09214 -1.62543 Item Value Threshold Converged? Maximum Force 0.002666 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.209329 0.001800 NO RMS Displacement 0.052934 0.001200 NO Predicted change in Energy=-1.527968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.685201 2.572807 0.300803 2 6 0 -0.321221 2.165510 0.213049 3 1 0 -0.772641 2.128870 1.203614 4 1 0 -0.909856 2.837424 -0.408343 5 6 0 -0.301054 0.784693 -0.426054 6 1 0 0.208191 0.822320 -1.391508 7 6 0 0.393178 -0.250893 0.463688 8 1 0 -0.146971 -0.337159 1.405776 9 6 0 1.871723 0.002425 0.729109 10 1 0 2.246026 -0.849093 1.299029 11 1 0 1.946612 0.866099 1.390968 12 6 0 2.735441 0.211300 -0.511622 13 1 0 2.477429 1.131247 -1.036849 14 1 0 2.631087 -0.617436 -1.211319 15 1 0 3.785459 0.280683 -0.231256 16 8 0 -1.594152 0.358150 -0.815640 17 8 0 -2.404451 0.169731 0.339354 18 1 0 -2.261264 -0.773282 0.503158 19 8 0 0.304325 -1.559391 -0.167865 20 8 0 -0.827378 -2.158477 0.058382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089255 0.000000 3 H 1.771285 1.089193 0.000000 4 H 1.765536 1.088158 1.766149 0.000000 5 C 2.167573 1.521682 2.164492 2.141182 0.000000 6 H 2.481060 2.158481 3.066555 2.505452 1.092176 7 C 2.843430 2.532231 2.751345 3.463530 1.531678 8 H 3.222014 2.777825 2.552181 3.735103 2.153577 9 C 2.863239 3.123181 3.426308 4.131368 2.582112 10 H 3.891276 4.105843 4.241429 5.144427 3.483215 11 H 2.385890 2.866885 3.004003 3.909355 2.891401 12 C 3.231135 3.699631 4.350373 4.493928 3.091343 13 H 2.660730 3.234870 4.071594 3.844446 2.865858 14 H 4.031207 4.299969 4.995945 5.011897 3.343660 15 H 3.892109 4.540352 5.123566 5.349231 4.122082 16 O 3.368472 2.438259 2.808508 2.604027 1.416269 17 O 3.914359 2.887722 2.692206 3.147928 2.321272 18 H 4.463061 3.533332 3.336034 3.961608 2.670794 19 O 4.176096 3.796221 4.079716 4.567719 2.434723 20 O 4.973098 4.356258 4.438006 5.018333 3.028851 6 7 8 9 10 6 H 0.000000 7 C 2.151222 0.000000 8 H 3.048823 1.089372 0.000000 9 C 2.817193 1.523389 2.155997 0.000000 10 H 3.766348 2.118652 2.449471 1.090869 0.000000 11 H 3.281187 2.126188 2.414775 1.090687 1.743555 12 C 2.744911 2.578963 3.505070 1.526122 2.154627 13 H 2.317468 2.916510 3.874288 2.181679 3.071095 14 H 2.824144 2.819263 3.826924 2.173965 2.550252 15 H 3.799526 3.503297 4.304139 2.159193 2.447043 16 O 1.948209 2.440716 2.740889 3.811178 4.547112 17 O 3.201196 2.831803 2.547628 4.297157 4.856534 18 H 3.497701 2.705644 2.339905 4.211218 4.577644 19 O 2.679383 1.455652 2.043004 2.387586 2.535056 20 O 3.472712 2.300631 2.365507 3.522004 3.563636 11 12 13 14 15 11 H 0.000000 12 C 2.161217 0.000000 13 H 2.499273 1.090292 0.000000 14 H 3.072666 1.089619 1.764070 0.000000 15 H 2.521047 1.089016 1.755956 1.760601 0.000000 16 O 4.202873 4.342737 4.150227 4.354420 5.411813 17 O 4.530184 5.210027 5.162480 5.327369 6.217145 18 H 4.602390 5.192903 5.334235 5.186407 6.181672 19 O 3.318142 3.027184 3.566098 2.718437 3.938044 20 O 4.314958 4.316761 4.789944 3.993486 5.226055 16 17 18 19 20 16 O 0.000000 17 O 1.423410 0.000000 18 H 1.861291 0.967785 0.000000 19 O 2.775030 3.253399 2.765951 0.000000 20 O 2.772231 2.826067 2.042699 1.300324 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 0.742272 2.551593 0.342035 2 6 0 -0.273248 2.167247 0.255585 3 1 0 -0.717205 2.122065 1.249165 4 1 0 -0.852576 2.862626 -0.348498 5 6 0 -0.287614 0.798194 -0.408496 6 1 0 0.214380 0.842687 -1.377449 7 6 0 0.391771 -0.267832 0.456410 8 1 0 -0.142342 -0.359868 1.401388 9 6 0 1.877483 -0.050585 0.713658 10 1 0 2.238303 -0.920047 1.264877 11 1 0 1.976099 0.799108 1.390337 12 6 0 2.735233 0.162644 -0.530467 13 1 0 2.492492 1.097244 -1.036763 14 1 0 2.607591 -0.650815 -1.244093 15 1 0 3.788750 0.204778 -0.257919 16 8 0 -1.592619 0.406148 -0.794605 17 8 0 -2.397233 0.213806 0.363712 18 1 0 -2.272741 -0.734843 0.509226 19 8 0 0.270009 -1.562436 -0.197881 20 8 0 -0.872252 -2.141584 0.027219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0690328 1.3868697 0.9552562 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.1610551172 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.1479454697 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001813 0.000210 0.005070 Ang= -0.62 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) = -497.864648845 A.U. after 16 cycles NFock= 16 Conv=0.63D-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 0.000436131 -0.000229722 0.000015943 2 6 0.000352475 -0.000819641 0.000230156 3 1 -0.000013548 -0.000084266 -0.000120014 4 1 0.000046525 -0.000243382 -0.000075949 5 6 -0.000552983 0.000599518 -0.000867302 6 1 0.000157883 0.000189131 0.000168513 7 6 -0.000313556 0.000406553 0.000651623 8 1 0.000314594 0.000210007 0.000311738 9 6 -0.000322051 -0.000421514 -0.000576970 10 1 -0.000076670 0.000021179 0.000037112 11 1 -0.000354199 0.000218481 -0.000214694 12 6 -0.000591961 0.000108163 0.000078794 13 1 -0.000174488 0.000047178 0.000109423 14 1 -0.000082820 0.000024035 0.000095389 15 1 -0.000144762 -0.000071486 0.000182984 16 8 -0.000222238 -0.000672613 0.000548556 17 8 -0.000573122 0.003126991 0.000531263 18 1 0.000005919 -0.001383284 -0.000725781 19 8 0.001143306 -0.000682606 -0.000271557 20 8 0.000965562 -0.000342722 -0.000109225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003126991 RMS 0.000598425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002833321 RMS 0.000824025 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 3 2 4 5 6 DE= 1.09D-04 DEPred=-1.53D-04 R=-7.15D-01 Trust test=-7.15D-01 RLast= 2.20D-01 DXMaxT set to 1.93D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00306 0.00334 0.00361 0.00480 0.00755 Eigenvalues --- 0.01615 0.02923 0.03303 0.03728 0.04108 Eigenvalues --- 0.04618 0.04772 0.05358 0.05497 0.05549 Eigenvalues --- 0.05569 0.05752 0.07614 0.08205 0.08823 Eigenvalues --- 0.12516 0.14137 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16028 0.16087 0.17378 0.18809 Eigenvalues --- 0.19886 0.21761 0.22854 0.24470 0.27837 Eigenvalues --- 0.29031 0.29511 0.30669 0.30974 0.34012 Eigenvalues --- 0.34031 0.34059 0.34129 0.34188 0.34230 Eigenvalues --- 0.34280 0.34321 0.34409 0.34888 0.36905 Eigenvalues --- 0.40277 0.43427 0.51736 0.58877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.47658621D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33234 0.66766 Iteration 1 RMS(Cart)= 0.03553294 RMS(Int)= 0.00063701 Iteration 2 RMS(Cart)= 0.00073435 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05839 0.00032 -0.00072 0.00088 0.00016 2.05855 R2 2.05828 -0.00010 -0.00095 0.00065 -0.00030 2.05798 R3 2.05632 -0.00013 -0.00087 0.00057 -0.00029 2.05603 R4 2.87556 -0.00124 -0.00224 -0.00027 -0.00251 2.87305 R5 2.06391 -0.00007 -0.00086 0.00075 -0.00012 2.06380 R6 2.89445 0.00066 -0.00118 -0.00048 -0.00166 2.89279 R7 2.67636 0.00030 0.00042 -0.00051 -0.00010 2.67626 R8 2.05861 0.00010 -0.00125 0.00115 -0.00010 2.05851 R9 2.87879 -0.00176 -0.00133 -0.00232 -0.00364 2.87514 R10 2.75078 0.00096 0.00053 0.00022 0.00075 2.75153 R11 2.06144 -0.00002 -0.00102 0.00078 -0.00024 2.06120 R12 2.06110 0.00002 -0.00075 0.00065 -0.00010 2.06100 R13 2.88395 -0.00093 -0.00174 -0.00028 -0.00202 2.88193 R14 2.06035 0.00003 -0.00097 0.00092 -0.00005 2.06030 R15 2.05908 -0.00007 -0.00098 0.00065 -0.00032 2.05876 R16 2.05794 -0.00010 -0.00087 0.00063 -0.00024 2.05770 R17 2.68986 -0.00007 0.00191 -0.00064 0.00127 2.69112 R18 1.82885 0.00123 -0.00071 0.00108 0.00038 1.82923 R19 2.45726 -0.00070 -0.00052 0.00108 0.00057 2.45782 A1 1.89890 0.00021 0.00074 -0.00009 0.00064 1.89954 A2 1.89118 0.00033 0.00031 0.00078 0.00109 1.89227 A3 1.94003 -0.00044 -0.00043 -0.00085 -0.00128 1.93874 A4 1.89222 0.00015 0.00061 0.00008 0.00069 1.89290 A5 1.93578 -0.00001 -0.00111 0.00074 -0.00037 1.93541 A6 1.90461 -0.00021 -0.00006 -0.00063 -0.00069 1.90392 A7 1.92430 0.00060 -0.00146 0.00067 -0.00079 1.92351 A8 1.95579 -0.00195 -0.00077 -0.00271 -0.00348 1.95232 A9 1.95706 -0.00093 -0.00090 0.00060 -0.00029 1.95676 A10 1.90229 -0.00022 -0.00186 0.00160 -0.00026 1.90203 A11 1.76494 -0.00011 0.00010 0.00159 0.00169 1.76663 A12 1.94980 0.00283 0.00481 -0.00120 0.00361 1.95341 A13 1.90833 0.00063 0.00173 0.00147 0.00320 1.91152 A14 2.01384 -0.00218 -0.00122 -0.00440 -0.00562 2.00821 A15 1.90505 0.00235 0.00163 0.00108 0.00269 1.90775 A16 1.92169 0.00043 -0.00096 0.00084 -0.00011 1.92157 A17 1.84809 0.00019 0.00034 0.00353 0.00387 1.85196 A18 1.85908 -0.00124 -0.00145 -0.00191 -0.00337 1.85572 A19 1.86947 0.00027 0.00044 0.00107 0.00151 1.87098 A20 1.87973 0.00000 0.00015 -0.00170 -0.00155 1.87818 A21 2.01574 -0.00077 -0.00026 -0.00272 -0.00298 2.01276 A22 1.85201 -0.00001 0.00018 0.00143 0.00161 1.85363 A23 1.91494 0.00036 0.00036 0.00194 0.00230 1.91724 A24 1.92422 0.00021 -0.00080 0.00027 -0.00054 1.92368 A25 1.95325 -0.00022 -0.00054 -0.00025 -0.00079 1.95246 A26 1.94310 -0.00005 -0.00017 -0.00016 -0.00033 1.94277 A27 1.92315 -0.00024 -0.00053 -0.00044 -0.00098 1.92217 A28 1.88571 0.00014 0.00053 -0.00007 0.00046 1.88617 A29 1.87385 0.00024 0.00019 0.00084 0.00103 1.87488 A30 1.88191 0.00016 0.00060 0.00013 0.00073 1.88264 A31 1.91391 0.00050 0.00235 -0.00534 -0.00299 1.91091 A32 1.75392 -0.00118 -0.00044 -0.00585 -0.00629 1.74762 A33 1.97336 0.00152 -0.00019 -0.00270 -0.00289 1.97047 D1 -0.96610 0.00024 -0.00255 0.00106 -0.00149 -0.96759 D2 1.15603 -0.00096 -0.00646 0.00172 -0.00474 1.15130 D3 -2.91813 0.00054 -0.00131 -0.00160 -0.00291 -2.92105 D4 -3.08113 0.00028 -0.00243 0.00125 -0.00118 -3.08232 D5 -0.95900 -0.00091 -0.00635 0.00192 -0.00443 -0.96343 D6 1.25002 0.00059 -0.00120 -0.00141 -0.00261 1.24741 D7 1.11864 0.00024 -0.00247 0.00110 -0.00137 1.11727 D8 -3.04241 -0.00096 -0.00638 0.00176 -0.00462 -3.04703 D9 -0.83340 0.00054 -0.00123 -0.00156 -0.00279 -0.83619 D10 1.06684 -0.00017 0.04408 -0.00270 0.04137 1.10820 D11 -1.11016 0.00038 0.04486 -0.00171 0.04315 -1.06701 D12 3.08103 0.00170 0.04635 0.00293 0.04928 3.13031 D13 -3.08163 -0.00086 0.04043 -0.00254 0.03789 -3.04374 D14 1.02456 -0.00030 0.04121 -0.00154 0.03967 1.06423 D15 -1.06744 0.00101 0.04270 0.00309 0.04580 -1.02164 D16 -1.14610 0.00035 0.04201 -0.00037 0.04165 -1.10445 D17 2.96009 0.00091 0.04280 0.00063 0.04343 3.00352 D18 0.86809 0.00223 0.04429 0.00526 0.04956 0.91765 D19 -1.15173 0.00148 0.01377 -0.00256 0.01121 -1.14052 D20 3.08172 0.00125 0.01580 -0.00449 0.01131 3.09303 D21 1.06053 0.00040 0.01590 -0.00670 0.00920 1.06973 D22 -3.06067 -0.00038 -0.00005 0.00096 0.00091 -3.05976 D23 1.23686 -0.00049 -0.00054 -0.00040 -0.00095 1.23591 D24 -0.92192 -0.00023 0.00057 0.00248 0.00304 -0.91888 D25 1.05248 0.00010 -0.00066 0.00167 0.00100 1.05348 D26 -0.93318 -0.00002 -0.00115 0.00030 -0.00085 -0.93403 D27 -3.09196 0.00025 -0.00004 0.00318 0.00314 -3.08882 D28 -0.94364 0.00033 0.00019 -0.00186 -0.00167 -0.94531 D29 -2.92930 0.00022 -0.00030 -0.00323 -0.00352 -2.93282 D30 1.19511 0.00048 0.00081 -0.00035 0.00047 1.19558 D31 -1.44339 -0.00167 -0.00292 -0.01195 -0.01487 -1.45826 D32 0.60916 0.00035 0.00012 -0.00777 -0.00764 0.60152 D33 2.65477 0.00035 -0.00150 -0.00602 -0.00752 2.64726 D34 1.16063 -0.00016 0.00214 -0.00372 -0.00158 1.15905 D35 -0.95176 -0.00015 0.00196 -0.00335 -0.00139 -0.95314 D36 -3.03894 -0.00016 0.00167 -0.00312 -0.00145 -3.04039 D37 -3.00819 -0.00007 0.00281 -0.00273 0.00008 -3.00811 D38 1.16261 -0.00006 0.00263 -0.00236 0.00027 1.16288 D39 -0.92457 -0.00008 0.00234 -0.00213 0.00021 -0.92436 D40 -0.97460 0.00025 0.00277 0.00033 0.00310 -0.97151 D41 -3.08699 0.00025 0.00259 0.00070 0.00329 -3.08370 D42 1.10902 0.00024 0.00230 0.00092 0.00322 1.11224 D43 -1.62543 -0.00130 -0.06152 -0.00905 -0.07057 -1.69600 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.130224 0.001800 NO RMS Displacement 0.035764 0.001200 NO Predicted change in Energy=-2.375920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.725596 2.539987 0.265630 2 6 0 -0.290059 2.152100 0.197438 3 1 0 -0.726213 2.131308 1.195101 4 1 0 -0.875914 2.829323 -0.420540 5 6 0 -0.305632 0.767352 -0.430022 6 1 0 0.187814 0.788957 -1.404065 7 6 0 0.389546 -0.268334 0.457351 8 1 0 -0.155711 -0.368995 1.394996 9 6 0 1.860536 0.003985 0.734605 10 1 0 2.244814 -0.845750 1.300291 11 1 0 1.916698 0.864546 1.402258 12 6 0 2.724687 0.237536 -0.500095 13 1 0 2.452962 1.157777 -1.017780 14 1 0 2.636158 -0.586653 -1.207039 15 1 0 3.772007 0.321380 -0.214144 16 8 0 -1.612984 0.360885 -0.792357 17 8 0 -2.406302 0.211457 0.380812 18 1 0 -2.330176 -0.743827 0.517309 19 8 0 0.329162 -1.572578 -0.187146 20 8 0 -0.791310 -2.194925 0.033873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089339 0.000000 3 H 1.771633 1.089034 0.000000 4 H 1.766175 1.088004 1.766333 0.000000 5 C 2.165548 1.520353 2.162935 2.139400 0.000000 6 H 2.478547 2.156695 3.064803 2.502385 1.092115 7 C 2.834847 2.527433 2.747267 3.459416 1.530800 8 H 3.242583 2.794300 2.572342 3.747545 2.155099 9 C 2.817683 3.086747 3.380655 4.099396 2.575145 10 H 3.852501 4.077863 4.207248 5.119214 3.478628 11 H 2.348989 2.824741 2.938124 3.870609 2.881917 12 C 3.143880 3.638791 4.285881 4.437118 3.077085 13 H 2.557624 3.160632 3.993965 3.772555 2.847408 14 H 3.949036 4.246890 4.946022 4.962068 3.330348 15 H 3.799082 4.474518 5.049335 5.285408 4.107631 16 O 3.367014 2.436859 2.805487 2.602827 1.416218 17 O 3.904370 2.877187 2.677983 3.136475 2.319329 18 H 4.492718 3.556795 3.361325 3.970118 2.698124 19 O 4.156363 3.795334 4.091845 4.569837 2.436642 20 O 4.977359 4.378885 4.479842 5.045465 3.037461 6 7 8 9 10 6 H 0.000000 7 C 2.150216 0.000000 8 H 3.048541 1.089319 0.000000 9 C 2.826320 1.521460 2.154178 0.000000 10 H 3.770550 2.118012 2.449242 1.090742 0.000000 11 H 3.296999 2.123314 2.411754 1.090633 1.744468 12 C 2.748991 2.574004 3.500849 1.525053 2.155267 13 H 2.327260 2.909896 3.867518 2.180151 3.070977 14 H 2.815229 2.814035 3.822629 2.172654 2.550879 15 H 3.805388 3.498530 4.300339 2.157449 2.447044 16 O 1.949437 2.442911 2.727798 3.811081 4.551676 17 O 3.201364 2.837749 2.535873 4.286504 4.857572 18 H 3.518718 2.761625 2.374685 4.262453 4.642626 19 O 2.660397 1.456047 2.046188 2.383334 2.531890 20 O 3.453969 2.299022 2.364457 3.515468 3.555578 11 12 13 14 15 11 H 0.000000 12 C 2.159846 0.000000 13 H 2.496027 1.090264 0.000000 14 H 3.071162 1.089447 1.764204 0.000000 15 H 2.519912 1.088887 1.756494 1.760828 0.000000 16 O 4.186725 4.349256 4.149430 4.373214 5.416089 17 O 4.489789 5.206124 5.144320 5.346462 6.207862 18 H 4.626655 5.248793 5.371313 5.259520 6.237493 19 O 3.314521 3.018773 3.557431 2.708221 3.929502 20 O 4.308845 4.308622 4.782456 3.984211 5.217007 16 17 18 19 20 16 O 0.000000 17 O 1.424081 0.000000 18 H 1.857411 0.967985 0.000000 19 O 2.806508 3.314833 2.873179 0.000000 20 O 2.808909 2.918774 2.169678 1.300624 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 0.767484 2.525020 0.293714 2 6 0 -0.255126 2.155750 0.226119 3 1 0 -0.686304 2.129588 1.225816 4 1 0 -0.832335 2.851012 -0.379847 5 6 0 -0.298157 0.779744 -0.419040 6 1 0 0.190444 0.805417 -1.395424 7 6 0 0.383527 -0.279293 0.451072 8 1 0 -0.158446 -0.382632 1.390328 9 6 0 1.860486 -0.036188 0.723714 10 1 0 2.232867 -0.899740 1.276279 11 1 0 1.935170 0.814529 1.402083 12 6 0 2.722050 0.198327 -0.512610 13 1 0 2.463686 1.129792 -1.016889 14 1 0 2.615432 -0.614953 -1.229619 15 1 0 3.772167 0.260248 -0.231370 16 8 0 -1.614293 0.400783 -0.779385 17 8 0 -2.403893 0.249941 0.396109 18 1 0 -2.343718 -0.708213 0.519862 19 8 0 0.297008 -1.573815 -0.209838 20 8 0 -0.832965 -2.179423 0.009305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0500980 1.3914469 0.9527935 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.6280344147 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.6148118086 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000709 -0.000232 -0.002529 Ang= 0.30 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) = -497.864849716 A.U. after 16 cycles NFock= 16 Conv=0.50D-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 0.000022694 -0.000013561 -0.000016392 2 6 0.000042417 -0.000045115 0.000054707 3 1 0.000025657 0.000030375 0.000013182 4 1 -0.000033832 -0.000005476 -0.000001359 5 6 -0.000105620 0.000011786 -0.000256118 6 1 0.000067566 0.000021100 0.000070812 7 6 0.000090489 -0.000338837 -0.000009669 8 1 -0.000030525 0.000028004 -0.000051215 9 6 0.000059476 0.000094163 -0.000023166 10 1 0.000023788 0.000004274 -0.000012326 11 1 0.000004809 -0.000001542 -0.000000381 12 6 -0.000033438 0.000003493 0.000081220 13 1 -0.000010040 0.000004429 0.000003054 14 1 -0.000006234 -0.000021030 -0.000010806 15 1 0.000004905 -0.000014630 -0.000013352 16 8 -0.000048805 -0.000001748 0.000262818 17 8 0.000159301 -0.000228623 -0.000309392 18 1 -0.000082331 -0.000019875 0.000125098 19 8 -0.000111488 0.000190919 0.000104889 20 8 -0.000038790 0.000301895 -0.000011602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338837 RMS 0.000105511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583503 RMS 0.000128426 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 3 2 4 5 6 7 DE= -2.01D-04 DEPred=-2.38D-04 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 3.2469D-01 4.5721D-01 Trust test= 8.45D-01 RLast= 1.52D-01 DXMaxT set to 3.25D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00306 0.00338 0.00363 0.00487 0.00802 Eigenvalues --- 0.01702 0.03263 0.03382 0.03787 0.04254 Eigenvalues --- 0.04639 0.04776 0.05365 0.05466 0.05535 Eigenvalues --- 0.05562 0.05758 0.07578 0.08270 0.08804 Eigenvalues --- 0.12505 0.15631 0.15996 0.16000 0.16000 Eigenvalues --- 0.16003 0.16021 0.16179 0.17507 0.18845 Eigenvalues --- 0.20027 0.21845 0.23350 0.26766 0.28211 Eigenvalues --- 0.29053 0.29550 0.30446 0.32041 0.34004 Eigenvalues --- 0.34028 0.34064 0.34131 0.34186 0.34231 Eigenvalues --- 0.34244 0.34322 0.34379 0.34849 0.37695 Eigenvalues --- 0.38789 0.43180 0.52037 0.58997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.16738689D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88980 0.08390 0.02630 Iteration 1 RMS(Cart)= 0.00310399 RMS(Int)= 0.00001383 Iteration 2 RMS(Cart)= 0.00001431 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 2.05855 0.00002 -0.00005 0.00022 0.00018 2.05873 R2 2.05798 0.00000 0.00000 0.00009 0.00008 2.05806 R3 2.05603 0.00001 0.00000 0.00009 0.00009 2.05612 R4 2.87305 -0.00001 0.00019 -0.00028 -0.00009 2.87296 R5 2.06380 -0.00003 -0.00002 -0.00001 -0.00003 2.06377 R6 2.89279 -0.00016 0.00014 -0.00022 -0.00009 2.89271 R7 2.67626 0.00003 0.00003 -0.00003 0.00000 2.67626 R8 2.05851 -0.00003 -0.00004 0.00009 0.00005 2.05857 R9 2.87514 0.00006 0.00035 -0.00040 -0.00006 2.87509 R10 2.75153 -0.00048 -0.00006 -0.00095 -0.00101 2.75052 R11 2.06120 0.00000 -0.00001 0.00010 0.00009 2.06129 R12 2.06100 0.00000 -0.00002 0.00009 0.00007 2.06106 R13 2.88193 -0.00008 0.00015 -0.00043 -0.00028 2.88166 R14 2.06030 0.00001 -0.00003 0.00014 0.00011 2.06041 R15 2.05876 0.00002 0.00000 0.00015 0.00014 2.05890 R16 2.05770 0.00000 -0.00001 0.00007 0.00006 2.05776 R17 2.69112 -0.00017 -0.00006 -0.00066 -0.00072 2.69040 R18 1.82923 0.00003 -0.00007 0.00033 0.00026 1.82949 R19 2.45782 -0.00011 -0.00008 -0.00022 -0.00030 2.45752 A1 1.89954 -0.00001 -0.00004 -0.00005 -0.00009 1.89945 A2 1.89227 0.00003 -0.00011 0.00033 0.00022 1.89249 A3 1.93874 -0.00004 0.00012 -0.00058 -0.00045 1.93829 A4 1.89290 -0.00001 -0.00005 0.00005 0.00000 1.89290 A5 1.93541 0.00006 0.00000 0.00046 0.00046 1.93587 A6 1.90392 -0.00002 0.00007 -0.00020 -0.00013 1.90379 A7 1.92351 -0.00006 0.00003 -0.00024 -0.00021 1.92329 A8 1.95232 -0.00004 0.00035 -0.00140 -0.00105 1.95127 A9 1.95676 0.00028 0.00000 0.00101 0.00101 1.95777 A10 1.90203 0.00010 -0.00004 0.00008 0.00004 1.90207 A11 1.76663 0.00000 -0.00018 0.00118 0.00099 1.76762 A12 1.95341 -0.00028 -0.00021 -0.00040 -0.00061 1.95280 A13 1.91152 -0.00005 -0.00028 -0.00032 -0.00060 1.91093 A14 2.00821 0.00015 0.00057 -0.00075 -0.00018 2.00804 A15 1.90775 -0.00035 -0.00023 -0.00082 -0.00105 1.90669 A16 1.92157 -0.00002 -0.00003 0.00061 0.00058 1.92215 A17 1.85196 -0.00001 -0.00041 0.00080 0.00038 1.85234 A18 1.85572 0.00027 0.00031 0.00062 0.00093 1.85665 A19 1.87098 0.00003 -0.00015 0.00043 0.00028 1.87126 A20 1.87818 0.00002 0.00018 -0.00030 -0.00012 1.87806 A21 2.01276 -0.00005 0.00032 -0.00075 -0.00043 2.01233 A22 1.85363 -0.00001 -0.00017 0.00035 0.00018 1.85381 A23 1.91724 0.00000 -0.00024 0.00033 0.00009 1.91733 A24 1.92368 0.00002 0.00003 0.00003 0.00005 1.92373 A25 1.95246 -0.00002 0.00007 -0.00019 -0.00012 1.95234 A26 1.94277 -0.00001 0.00003 -0.00013 -0.00010 1.94267 A27 1.92217 0.00002 0.00009 0.00005 0.00014 1.92231 A28 1.88617 0.00001 -0.00003 0.00003 0.00000 1.88618 A29 1.87488 0.00000 -0.00011 0.00025 0.00015 1.87502 A30 1.88264 -0.00001 -0.00006 0.00000 -0.00006 1.88258 A31 1.91091 0.00026 0.00042 0.00035 0.00077 1.91168 A32 1.74762 0.00027 0.00068 0.00051 0.00118 1.74881 A33 1.97047 -0.00058 0.00031 -0.00135 -0.00104 1.96944 D1 -0.96759 0.00004 0.00006 0.00339 0.00345 -0.96414 D2 1.15130 0.00009 0.00027 0.00238 0.00265 1.15394 D3 -2.92105 -0.00009 0.00027 0.00153 0.00180 -2.91925 D4 -3.08232 0.00004 0.00003 0.00353 0.00356 -3.07875 D5 -0.96343 0.00010 0.00024 0.00252 0.00276 -0.96067 D6 1.24741 -0.00009 0.00024 0.00167 0.00191 1.24932 D7 1.11727 0.00003 0.00005 0.00331 0.00336 1.12063 D8 -3.04703 0.00009 0.00026 0.00230 0.00256 -3.04447 D9 -0.83619 -0.00009 0.00026 0.00145 0.00171 -0.83448 D10 1.10820 0.00008 -0.00282 0.00200 -0.00082 1.10738 D11 -1.06701 0.00004 -0.00299 0.00201 -0.00097 -1.06798 D12 3.13031 -0.00015 -0.00360 0.00232 -0.00129 3.12902 D13 -3.04374 0.00005 -0.00258 0.00083 -0.00175 -3.04549 D14 1.06423 0.00001 -0.00275 0.00085 -0.00190 1.06233 D15 -1.02164 -0.00018 -0.00336 0.00115 -0.00221 -1.02386 D16 -1.10445 -0.00004 -0.00293 0.00208 -0.00085 -1.10531 D17 3.00352 -0.00008 -0.00310 0.00209 -0.00101 3.00251 D18 0.91765 -0.00027 -0.00372 0.00240 -0.00132 0.91633 D19 -1.14052 -0.00009 -0.00069 0.00044 -0.00025 -1.14077 D20 3.09303 -0.00015 -0.00062 -0.00038 -0.00100 3.09203 D21 1.06973 -0.00014 -0.00039 -0.00095 -0.00134 1.06839 D22 -3.05976 0.00008 -0.00010 0.00131 0.00121 -3.05855 D23 1.23591 0.00006 0.00008 0.00084 0.00092 1.23683 D24 -0.91888 0.00006 -0.00031 0.00156 0.00125 -0.91763 D25 1.05348 0.00004 -0.00014 0.00181 0.00168 1.05516 D26 -0.93403 0.00003 0.00005 0.00134 0.00139 -0.93264 D27 -3.08882 0.00003 -0.00035 0.00206 0.00171 -3.08710 D28 -0.94531 -0.00008 0.00019 0.00025 0.00044 -0.94487 D29 -2.93282 -0.00010 0.00038 -0.00022 0.00015 -2.93267 D30 1.19558 -0.00010 -0.00002 0.00050 0.00048 1.19605 D31 -1.45826 0.00024 0.00152 0.00952 0.01105 -1.44722 D32 0.60152 0.00000 0.00085 0.00917 0.01001 0.61153 D33 2.64726 0.00010 0.00077 0.01054 0.01131 2.65856 D34 1.15905 0.00000 0.00026 0.00087 0.00113 1.16018 D35 -0.95314 0.00001 0.00023 0.00105 0.00128 -0.95187 D36 -3.04039 0.00001 0.00023 0.00110 0.00133 -3.03906 D37 -3.00811 0.00000 0.00010 0.00116 0.00126 -3.00685 D38 1.16288 0.00001 0.00007 0.00134 0.00141 1.16429 D39 -0.92436 0.00001 0.00007 0.00139 0.00146 -0.92290 D40 -0.97151 0.00000 -0.00023 0.00180 0.00157 -0.96994 D41 -3.08370 0.00000 -0.00026 0.00197 0.00171 -3.08199 D42 1.11224 0.00001 -0.00026 0.00203 0.00176 1.11400 D43 -1.69600 0.00000 0.00535 -0.00354 0.00181 -1.69418 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.015614 0.001800 NO RMS Displacement 0.003102 0.001200 NO Predicted change in Energy=-4.616927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.726164 2.539765 0.263132 2 6 0 -0.289510 2.151275 0.197192 3 1 0 -0.723498 2.130633 1.195850 4 1 0 -0.877219 2.827820 -0.419853 5 6 0 -0.304996 0.766492 -0.430079 6 1 0 0.189624 0.787963 -1.403512 7 6 0 0.389953 -0.268005 0.458780 8 1 0 -0.155835 -0.366828 1.396344 9 6 0 1.860970 0.004614 0.735439 10 1 0 2.245852 -0.844771 1.301330 11 1 0 1.917113 0.865637 1.402556 12 6 0 2.724051 0.237797 -0.499899 13 1 0 2.452417 1.158434 -1.017045 14 1 0 2.634054 -0.586193 -1.207007 15 1 0 3.771790 0.320616 -0.215070 16 8 0 -1.611862 0.358456 -0.792407 17 8 0 -2.405639 0.207838 0.379835 18 1 0 -2.327674 -0.747179 0.518121 19 8 0 0.328154 -1.572172 -0.184530 20 8 0 -0.798230 -2.186662 0.027298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089434 0.000000 3 H 1.771686 1.089078 0.000000 4 H 1.766432 1.088053 1.766407 0.000000 5 C 2.165255 1.520307 2.163255 2.139303 0.000000 6 H 2.476770 2.156488 3.064839 2.503348 1.092099 7 C 2.834588 2.526463 2.745271 3.458591 1.530754 8 H 3.241971 2.792253 2.568998 3.744962 2.154643 9 C 2.817419 3.085843 3.378078 4.099130 2.574937 10 H 3.852583 4.077190 4.204902 5.118981 3.478617 11 H 2.349330 2.823996 2.935263 3.870352 2.882039 12 C 3.142106 3.637153 4.282988 4.436639 3.075633 13 H 2.554775 3.158839 3.991053 3.772262 2.846308 14 H 3.946260 4.244141 4.942472 4.960255 3.327370 15 H 3.798570 4.473860 5.047224 5.285952 4.106728 16 O 3.367289 2.437646 2.807662 2.603123 1.416217 17 O 3.906366 2.878943 2.681906 3.136857 2.319646 18 H 4.493880 3.557829 3.363704 3.970420 2.698428 19 O 4.155339 3.793584 4.089277 4.568175 2.435266 20 O 4.971772 4.370968 4.473270 5.034999 3.028794 6 7 8 9 10 6 H 0.000000 7 C 2.150193 0.000000 8 H 3.048291 1.089347 0.000000 9 C 2.825269 1.521431 2.154592 0.000000 10 H 3.769624 2.118233 2.450625 1.090789 0.000000 11 H 3.296099 2.123223 2.411664 1.090669 1.744653 12 C 2.746364 2.573502 3.500721 1.524907 2.155238 13 H 2.325260 2.909732 3.867021 2.179980 3.070889 14 H 2.811078 2.812842 3.822178 2.172512 2.551336 15 H 3.802988 3.498195 4.300637 2.157443 2.446647 16 O 1.950199 2.442373 2.727028 3.810522 4.551203 17 O 3.201915 2.836899 2.534788 4.286223 4.857315 18 H 3.519393 2.760186 2.373358 4.261122 4.641130 19 O 2.659952 1.455513 2.046036 2.383720 2.532678 20 O 3.445500 2.297651 2.366169 3.517740 3.562340 11 12 13 14 15 11 H 0.000000 12 C 2.159784 0.000000 13 H 2.495345 1.090320 0.000000 14 H 3.071097 1.089523 1.764314 0.000000 15 H 2.520633 1.088919 1.756658 1.760876 0.000000 16 O 4.186736 4.347442 4.148347 4.369446 5.414652 17 O 4.490528 5.204666 5.143502 5.342945 6.207033 18 H 4.626189 5.246567 5.370043 5.255543 6.235481 19 O 3.314596 3.019233 3.558340 2.708282 3.929658 20 O 4.310563 4.308410 4.779856 3.983163 5.218263 16 17 18 19 20 16 O 0.000000 17 O 1.423699 0.000000 18 H 1.858037 0.968122 0.000000 19 O 2.803658 3.310675 2.868406 0.000000 20 O 2.794914 2.905457 2.156900 1.300465 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 0.776812 2.522356 0.288883 2 6 0 -0.247038 2.155689 0.224447 3 1 0 -0.675542 2.131880 1.225401 4 1 0 -0.824223 2.851624 -0.380855 5 6 0 -0.294782 0.779227 -0.419296 6 1 0 0.194504 0.802312 -1.395383 7 6 0 0.383803 -0.280062 0.452849 8 1 0 -0.158446 -0.378988 1.392454 9 6 0 1.861724 -0.041164 0.723831 10 1 0 2.232260 -0.905094 1.277139 11 1 0 1.939526 0.810367 1.400883 12 6 0 2.722236 0.189161 -0.513832 13 1 0 2.466678 1.121400 -1.018232 14 1 0 2.611122 -0.624166 -1.230222 15 1 0 3.773103 0.246930 -0.234392 16 8 0 -1.611886 0.402610 -0.778559 17 8 0 -2.401772 0.254164 0.396584 18 1 0 -2.342753 -0.703863 0.522920 19 8 0 0.291329 -1.574783 -0.205683 20 8 0 -0.846259 -2.168475 0.005584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0561282 1.3914449 0.9540831 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8650318631 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.8518103645 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000240 -0.000112 0.001731 Ang= 0.20 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) = -497.864853238 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 -0.000043841 -0.000009480 -0.000022698 2 6 -0.000044271 0.000049330 -0.000005534 3 1 0.000016123 0.000015413 -0.000018334 4 1 0.000001757 0.000011678 0.000029402 5 6 -0.000116649 0.000035638 0.000015785 6 1 -0.000043871 -0.000016268 0.000038428 7 6 0.000069054 -0.000189191 -0.000085753 8 1 0.000026586 0.000012490 -0.000026060 9 6 -0.000002093 0.000011556 0.000017441 10 1 0.000005689 0.000027038 -0.000016296 11 1 0.000008984 -0.000044018 -0.000003633 12 6 0.000034261 -0.000006991 -0.000001637 13 1 0.000022962 -0.000032065 0.000013239 14 1 0.000006347 0.000016626 0.000010768 15 1 -0.000017015 -0.000001870 -0.000022539 16 8 0.000009922 0.000098567 0.000063503 17 8 0.000011325 0.000015640 -0.000083925 18 1 0.000061569 0.000033135 -0.000066846 19 8 0.000062617 0.000128039 0.000138857 20 8 -0.000069457 -0.000155266 0.000025834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189191 RMS 0.000055460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249255 RMS 0.000061656 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.52D-06 DEPred=-4.62D-06 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.4606D-01 6.6037D-02 Trust test= 7.63D-01 RLast= 2.20D-02 DXMaxT set to 3.25D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00301 0.00335 0.00349 0.00489 0.00937 Eigenvalues --- 0.01627 0.03270 0.03461 0.03789 0.04273 Eigenvalues --- 0.04709 0.04781 0.05365 0.05519 0.05557 Eigenvalues --- 0.05755 0.05872 0.07567 0.08211 0.08801 Eigenvalues --- 0.12487 0.15557 0.15982 0.16000 0.16000 Eigenvalues --- 0.16015 0.16046 0.16310 0.17555 0.19104 Eigenvalues --- 0.20104 0.21901 0.23185 0.27276 0.27658 Eigenvalues --- 0.29087 0.29559 0.30519 0.33180 0.33991 Eigenvalues --- 0.34027 0.34061 0.34123 0.34187 0.34229 Eigenvalues --- 0.34271 0.34321 0.34438 0.34997 0.37978 Eigenvalues --- 0.42950 0.43199 0.51513 0.59604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.47798280D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64212 0.32600 0.04413 -0.01225 Iteration 1 RMS(Cart)= 0.00273117 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 -0.00005 -0.00006 -0.00001 -0.00007 2.05866 R2 2.05806 -0.00002 0.00000 -0.00004 -0.00004 2.05802 R3 2.05612 -0.00001 -0.00001 -0.00002 -0.00002 2.05610 R4 2.87296 0.00005 0.00015 -0.00007 0.00008 2.87305 R5 2.06377 -0.00005 0.00003 -0.00016 -0.00013 2.06364 R6 2.89271 0.00025 0.00011 0.00051 0.00062 2.89332 R7 2.67626 -0.00010 0.00000 -0.00018 -0.00018 2.67608 R8 2.05857 -0.00004 0.00001 -0.00008 -0.00007 2.05850 R9 2.87509 0.00005 0.00016 -0.00007 0.00009 2.87518 R10 2.75052 -0.00005 0.00033 -0.00061 -0.00028 2.75024 R11 2.06129 -0.00003 -0.00001 -0.00005 -0.00005 2.06124 R12 2.06106 -0.00004 -0.00001 -0.00007 -0.00008 2.06099 R13 2.88166 0.00003 0.00019 -0.00021 -0.00001 2.88165 R14 2.06041 -0.00004 -0.00002 -0.00005 -0.00007 2.06033 R15 2.05890 -0.00002 -0.00002 -0.00001 -0.00003 2.05887 R16 2.05776 -0.00002 0.00000 -0.00006 -0.00005 2.05771 R17 2.69040 -0.00017 0.00018 -0.00072 -0.00054 2.68986 R18 1.82949 -0.00004 -0.00009 0.00007 -0.00002 1.82947 R19 2.45752 0.00014 0.00010 -0.00010 0.00000 2.45752 A1 1.89945 0.00000 0.00000 -0.00003 -0.00003 1.89942 A2 1.89249 -0.00002 -0.00012 0.00008 -0.00004 1.89245 A3 1.93829 -0.00001 0.00021 -0.00036 -0.00015 1.93814 A4 1.89290 -0.00003 -0.00003 -0.00005 -0.00008 1.89282 A5 1.93587 0.00002 -0.00013 0.00029 0.00016 1.93603 A6 1.90379 0.00004 0.00007 0.00008 0.00014 1.90394 A7 1.92329 0.00003 0.00013 -0.00028 -0.00015 1.92314 A8 1.95127 0.00000 0.00050 -0.00053 -0.00003 1.95124 A9 1.95777 -0.00009 -0.00034 0.00026 -0.00007 1.95770 A10 1.90207 -0.00003 0.00003 -0.00026 -0.00023 1.90184 A11 1.76762 -0.00004 -0.00041 0.00006 -0.00035 1.76727 A12 1.95280 0.00013 0.00001 0.00077 0.00078 1.95359 A13 1.91093 -0.00003 0.00008 -0.00028 -0.00019 1.91073 A14 2.00804 -0.00003 0.00026 -0.00040 -0.00014 2.00790 A15 1.90669 0.00018 0.00026 0.00061 0.00087 1.90756 A16 1.92215 0.00003 -0.00019 -0.00002 -0.00021 1.92195 A17 1.85234 -0.00003 -0.00027 0.00018 -0.00009 1.85225 A18 1.85665 -0.00011 -0.00020 -0.00002 -0.00022 1.85643 A19 1.87126 -0.00001 -0.00016 0.00014 -0.00002 1.87124 A20 1.87806 -0.00001 0.00009 0.00000 0.00009 1.87815 A21 2.01233 0.00004 0.00026 -0.00015 0.00011 2.01243 A22 1.85381 0.00000 -0.00012 0.00002 -0.00010 1.85370 A23 1.91733 -0.00003 -0.00011 -0.00011 -0.00022 1.91711 A24 1.92373 0.00000 0.00001 0.00012 0.00013 1.92386 A25 1.95234 0.00001 0.00008 -0.00005 0.00002 1.95236 A26 1.94267 0.00000 0.00005 -0.00006 -0.00001 1.94267 A27 1.92231 0.00002 -0.00001 0.00013 0.00012 1.92243 A28 1.88618 -0.00001 -0.00003 0.00000 -0.00003 1.88615 A29 1.87502 -0.00002 -0.00009 0.00004 -0.00005 1.87497 A30 1.88258 -0.00001 -0.00001 -0.00006 -0.00007 1.88251 A31 1.91168 0.00005 -0.00022 0.00060 0.00038 1.91206 A32 1.74881 -0.00016 -0.00021 -0.00016 -0.00037 1.74843 A33 1.96944 0.00021 0.00047 0.00010 0.00057 1.97000 D1 -0.96414 -0.00002 -0.00114 0.00291 0.00177 -0.96237 D2 1.15394 -0.00003 -0.00068 0.00204 0.00136 1.15530 D3 -2.91925 0.00007 -0.00053 0.00286 0.00233 -2.91692 D4 -3.07875 -0.00002 -0.00119 0.00300 0.00181 -3.07695 D5 -0.96067 -0.00003 -0.00073 0.00212 0.00139 -0.95928 D6 1.24932 0.00007 -0.00058 0.00294 0.00237 1.25169 D7 1.12063 -0.00002 -0.00111 0.00283 0.00172 1.12235 D8 -3.04447 -0.00003 -0.00065 0.00196 0.00131 -3.04316 D9 -0.83448 0.00007 -0.00050 0.00278 0.00228 -0.83220 D10 1.10738 -0.00005 -0.00183 -0.00142 -0.00326 1.10413 D11 -1.06798 -0.00004 -0.00185 -0.00087 -0.00272 -1.07070 D12 3.12902 -0.00001 -0.00196 -0.00102 -0.00298 3.12604 D13 -3.04549 -0.00003 -0.00132 -0.00230 -0.00362 -3.04911 D14 1.06233 -0.00002 -0.00134 -0.00174 -0.00308 1.05924 D15 -1.02386 0.00001 -0.00145 -0.00190 -0.00335 -1.02721 D16 -1.10531 -0.00003 -0.00179 -0.00197 -0.00376 -1.10907 D17 3.00251 -0.00002 -0.00181 -0.00141 -0.00322 2.99929 D18 0.91633 0.00001 -0.00192 -0.00157 -0.00349 0.91284 D19 -1.14077 -0.00004 -0.00052 0.00022 -0.00030 -1.14107 D20 3.09203 -0.00001 -0.00029 0.00040 0.00011 3.09214 D21 1.06839 0.00000 -0.00011 0.00034 0.00024 1.06863 D22 -3.05855 -0.00005 -0.00046 -0.00004 -0.00050 -3.05905 D23 1.23683 -0.00005 -0.00029 -0.00013 -0.00042 1.23641 D24 -0.91763 -0.00007 -0.00055 -0.00018 -0.00073 -0.91836 D25 1.05516 -0.00002 -0.00062 0.00065 0.00003 1.05519 D26 -0.93264 -0.00001 -0.00045 0.00057 0.00012 -0.93253 D27 -3.08710 -0.00003 -0.00071 0.00052 -0.00020 -3.08730 D28 -0.94487 0.00007 -0.00011 0.00046 0.00035 -0.94451 D29 -2.93267 0.00008 0.00006 0.00038 0.00044 -2.93223 D30 1.19605 0.00006 -0.00020 0.00033 0.00013 1.19618 D31 -1.44722 -0.00006 -0.00343 0.00076 -0.00267 -1.44988 D32 0.61153 -0.00002 -0.00334 0.00084 -0.00250 0.60903 D33 2.65856 -0.00006 -0.00378 0.00090 -0.00288 2.65568 D34 1.16018 0.00001 -0.00039 0.00112 0.00072 1.16090 D35 -0.95187 0.00001 -0.00045 0.00120 0.00075 -0.95112 D36 -3.03906 0.00001 -0.00046 0.00122 0.00076 -3.03830 D37 -3.00685 0.00001 -0.00051 0.00111 0.00060 -3.00625 D38 1.16429 0.00001 -0.00056 0.00119 0.00062 1.16491 D39 -0.92290 0.00001 -0.00057 0.00121 0.00064 -0.92227 D40 -0.96994 -0.00001 -0.00071 0.00113 0.00042 -0.96952 D41 -3.08199 -0.00001 -0.00077 0.00121 0.00044 -3.08155 D42 1.11400 -0.00001 -0.00078 0.00123 0.00046 1.11446 D43 -1.69418 0.00003 0.00273 0.00058 0.00330 -1.69088 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010893 0.001800 NO RMS Displacement 0.002731 0.001200 NO Predicted change in Energy=-1.291386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.723815 2.541698 0.265256 2 6 0 -0.291307 2.151920 0.199024 3 1 0 -0.725173 2.129813 1.197680 4 1 0 -0.879950 2.828322 -0.417263 5 6 0 -0.304754 0.767694 -0.429630 6 1 0 0.191398 0.790642 -1.402173 7 6 0 0.390226 -0.267216 0.459287 8 1 0 -0.154859 -0.364872 1.397339 9 6 0 1.861623 0.004720 0.734855 10 1 0 2.246285 -0.844434 1.301186 11 1 0 1.918797 0.866155 1.401287 12 6 0 2.724294 0.236081 -0.501104 13 1 0 2.453550 1.156711 -1.018647 14 1 0 2.632842 -0.588200 -1.207663 15 1 0 3.772307 0.317737 -0.217054 16 8 0 -1.610590 0.359449 -0.795036 17 8 0 -2.406874 0.206835 0.374898 18 1 0 -2.325947 -0.747869 0.513574 19 8 0 0.327510 -1.571969 -0.182406 20 8 0 -0.797512 -2.187687 0.033062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089397 0.000000 3 H 1.771619 1.089056 0.000000 4 H 1.766366 1.088041 1.766328 0.000000 5 C 2.165158 1.520351 2.163390 2.139437 0.000000 6 H 2.475880 2.156366 3.064753 2.503992 1.092031 7 C 2.835300 2.526745 2.745011 3.458908 1.531081 8 H 3.240653 2.790845 2.566821 3.743665 2.154760 9 C 2.819820 3.087505 3.379607 4.100772 2.575139 10 H 3.854472 4.078268 4.205523 5.120113 3.478862 11 H 2.350743 2.825453 2.937493 3.871720 2.882035 12 C 3.147236 3.640668 4.286130 4.440419 3.076175 13 H 2.560972 3.163447 3.995411 3.777323 2.847194 14 H 3.950967 4.247078 4.944647 4.963574 3.327650 15 H 3.804199 4.477757 5.050982 5.290238 4.107320 16 O 3.366880 2.437543 2.808748 2.602284 1.416120 17 O 3.907022 2.879221 2.683828 3.135476 2.319642 18 H 4.492657 3.556330 3.363262 3.968187 2.696626 19 O 4.156888 3.794176 4.088517 4.568991 2.436165 20 O 4.973473 4.372182 4.472401 5.036858 3.031695 6 7 8 9 10 6 H 0.000000 7 C 2.150262 0.000000 8 H 3.048339 1.089310 0.000000 9 C 2.823865 1.521479 2.154456 0.000000 10 H 3.768844 2.118238 2.450453 1.090761 0.000000 11 H 3.293782 2.123305 2.411532 1.090628 1.744529 12 C 2.745001 2.573623 3.500679 1.524901 2.155053 13 H 2.323452 2.910183 3.867299 2.179961 3.070695 14 H 2.810639 2.812665 3.821935 2.172489 2.551353 15 H 3.801455 3.498297 4.300564 2.157504 2.446311 16 O 1.949796 2.443215 2.729524 3.810861 4.551809 17 O 3.201535 2.838241 2.538465 4.288413 4.859534 18 H 3.517688 2.758908 2.375154 4.260411 4.640579 19 O 2.662384 1.455364 2.045815 2.383448 2.532203 20 O 3.450838 2.297955 2.365779 3.517125 3.560502 11 12 13 14 15 11 H 0.000000 12 C 2.159841 0.000000 13 H 2.495289 1.090282 0.000000 14 H 3.071096 1.089508 1.764253 0.000000 15 H 2.520970 1.088891 1.756574 1.760798 0.000000 16 O 4.187739 4.346590 4.147634 4.367496 5.413999 17 O 4.494397 5.205490 5.144702 5.341846 6.208461 18 H 4.627198 5.244299 5.368307 5.251452 6.233622 19 O 3.314321 3.019137 3.558798 2.708046 3.929227 20 O 4.310026 4.308493 4.781265 3.983101 5.217563 16 17 18 19 20 16 O 0.000000 17 O 1.423413 0.000000 18 H 1.857511 0.968111 0.000000 19 O 2.803912 3.309318 2.864326 0.000000 20 O 2.799061 2.905277 2.154085 1.300465 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 0.772047 2.524774 0.293615 2 6 0 -0.250924 2.155842 0.228763 3 1 0 -0.679000 2.128973 1.229798 4 1 0 -0.829940 2.851751 -0.374796 5 6 0 -0.295424 0.780611 -0.417941 6 1 0 0.195100 0.806754 -1.393254 7 6 0 0.384537 -0.279405 0.452823 8 1 0 -0.156589 -0.378821 1.392980 9 6 0 1.862657 -0.039987 0.722519 10 1 0 2.234034 -0.903946 1.275161 11 1 0 1.940836 0.811243 1.399842 12 6 0 2.722100 0.190838 -0.515787 13 1 0 2.466320 1.123377 -1.019436 14 1 0 2.610134 -0.622046 -1.232525 15 1 0 3.773239 0.248199 -0.237402 16 8 0 -1.611248 0.402875 -0.780317 17 8 0 -2.403176 0.250353 0.392582 18 1 0 -2.340170 -0.707508 0.518170 19 8 0 0.292260 -1.574049 -0.205558 20 8 0 -0.843297 -2.170446 0.008992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0550642 1.3911439 0.9537306 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8120985560 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7988797833 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000008 -0.000525 Ang= -0.06 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) = -497.864854163 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 -0.000006752 0.000000282 -0.000009805 2 6 0.000002710 0.000000667 0.000025014 3 1 0.000003351 0.000009517 -0.000002838 4 1 0.000003535 -0.000004345 0.000006087 5 6 -0.000055886 0.000010867 -0.000050629 6 1 -0.000017411 -0.000005039 -0.000001609 7 6 -0.000056951 -0.000037929 -0.000018064 8 1 -0.000008871 -0.000007585 0.000005618 9 6 0.000012299 0.000012827 0.000007934 10 1 -0.000006508 0.000007397 0.000000755 11 1 0.000006629 -0.000009086 -0.000001341 12 6 0.000008899 0.000002888 -0.000013094 13 1 0.000011746 -0.000005417 0.000004375 14 1 0.000003016 0.000005869 0.000004558 15 1 -0.000004795 -0.000000466 -0.000002562 16 8 0.000111579 0.000031876 -0.000081196 17 8 -0.000002023 -0.000016321 0.000068353 18 1 -0.000010989 -0.000006076 0.000025763 19 8 0.000073151 0.000043120 0.000040976 20 8 -0.000066728 -0.000033049 -0.000008296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111579 RMS 0.000029926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107508 RMS 0.000022579 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -9.25D-07 DEPred=-1.29D-06 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 5.4606D-01 3.9042D-02 Trust test= 7.16D-01 RLast= 1.30D-02 DXMaxT set to 3.25D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00286 0.00326 0.00342 0.00580 0.00954 Eigenvalues --- 0.01669 0.03205 0.03364 0.03768 0.04356 Eigenvalues --- 0.04705 0.04779 0.05370 0.05526 0.05556 Eigenvalues --- 0.05664 0.05760 0.07565 0.08244 0.08802 Eigenvalues --- 0.12514 0.15436 0.15970 0.16000 0.16000 Eigenvalues --- 0.16028 0.16037 0.16511 0.17391 0.19153 Eigenvalues --- 0.20097 0.21947 0.23077 0.27344 0.29027 Eigenvalues --- 0.29207 0.29555 0.31737 0.32907 0.33994 Eigenvalues --- 0.34027 0.34062 0.34126 0.34188 0.34221 Eigenvalues --- 0.34271 0.34325 0.34497 0.35946 0.38517 Eigenvalues --- 0.42377 0.43869 0.51201 0.58645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.45750494D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81263 0.15283 0.02849 0.00830 -0.00225 Iteration 1 RMS(Cart)= 0.00078583 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 -0.00001 0.00001 -0.00003 -0.00002 2.05864 R2 2.05802 0.00000 0.00001 -0.00002 -0.00001 2.05801 R3 2.05610 -0.00001 0.00001 -0.00002 -0.00002 2.05608 R4 2.87305 0.00001 0.00001 0.00005 0.00006 2.87310 R5 2.06364 -0.00001 0.00003 -0.00006 -0.00003 2.06361 R6 2.89332 0.00001 -0.00010 0.00024 0.00014 2.89347 R7 2.67608 -0.00010 0.00003 -0.00024 -0.00021 2.67587 R8 2.05850 0.00001 0.00002 0.00000 0.00002 2.05852 R9 2.87518 0.00003 0.00001 0.00008 0.00009 2.87527 R10 2.75024 -0.00002 0.00008 -0.00019 -0.00010 2.75013 R11 2.06124 -0.00001 0.00001 -0.00003 -0.00002 2.06122 R12 2.06099 -0.00001 0.00002 -0.00004 -0.00002 2.06096 R13 2.88165 0.00002 0.00003 0.00002 0.00005 2.88169 R14 2.06033 -0.00001 0.00001 -0.00004 -0.00002 2.06031 R15 2.05887 -0.00001 0.00001 -0.00002 -0.00001 2.05886 R16 2.05771 -0.00001 0.00001 -0.00003 -0.00001 2.05769 R17 2.68986 0.00009 0.00011 0.00001 0.00012 2.68998 R18 1.82947 0.00001 -0.00001 0.00005 0.00004 1.82951 R19 2.45752 0.00007 0.00001 0.00012 0.00013 2.45766 A1 1.89942 0.00000 0.00000 0.00001 0.00001 1.89943 A2 1.89245 0.00000 -0.00001 -0.00003 -0.00004 1.89241 A3 1.93814 0.00000 0.00005 -0.00012 -0.00006 1.93808 A4 1.89282 -0.00001 0.00001 -0.00005 -0.00004 1.89278 A5 1.93603 0.00001 -0.00004 0.00017 0.00013 1.93615 A6 1.90394 0.00000 -0.00002 0.00003 0.00001 1.90394 A7 1.92314 0.00000 0.00005 0.00006 0.00010 1.92325 A8 1.95124 -0.00001 0.00007 -0.00020 -0.00013 1.95111 A9 1.95770 0.00003 -0.00002 0.00003 0.00001 1.95772 A10 1.90184 0.00002 0.00005 0.00018 0.00023 1.90206 A11 1.76727 0.00000 0.00002 -0.00004 -0.00002 1.76725 A12 1.95359 -0.00004 -0.00016 0.00000 -0.00016 1.95342 A13 1.91073 -0.00001 0.00003 -0.00013 -0.00010 1.91063 A14 2.00790 0.00000 0.00007 -0.00007 0.00000 2.00790 A15 1.90756 0.00002 -0.00015 0.00042 0.00027 1.90784 A16 1.92195 0.00000 0.00002 -0.00006 -0.00004 1.92191 A17 1.85225 0.00000 -0.00002 -0.00006 -0.00008 1.85218 A18 1.85643 -0.00001 0.00003 -0.00009 -0.00006 1.85638 A19 1.87124 -0.00001 -0.00002 -0.00005 -0.00007 1.87117 A20 1.87815 0.00000 0.00000 0.00006 0.00005 1.87821 A21 2.01243 0.00003 0.00001 0.00009 0.00011 2.01254 A22 1.85370 0.00000 0.00000 -0.00007 -0.00007 1.85363 A23 1.91711 0.00000 0.00002 -0.00006 -0.00004 1.91708 A24 1.92386 -0.00001 -0.00002 0.00002 0.00000 1.92386 A25 1.95236 0.00001 0.00001 0.00004 0.00004 1.95241 A26 1.94267 0.00000 0.00001 0.00002 0.00002 1.94269 A27 1.92243 0.00000 -0.00002 0.00002 0.00000 1.92242 A28 1.88615 0.00000 0.00000 0.00001 0.00001 1.88616 A29 1.87497 -0.00001 0.00000 -0.00005 -0.00005 1.87492 A30 1.88251 0.00000 0.00001 -0.00004 -0.00003 1.88248 A31 1.91206 -0.00011 -0.00009 -0.00019 -0.00028 1.91179 A32 1.74843 0.00005 0.00007 0.00005 0.00012 1.74855 A33 1.97000 0.00002 -0.00005 0.00014 0.00009 1.97010 D1 -0.96237 0.00000 -0.00043 0.00135 0.00092 -0.96145 D2 1.15530 0.00003 -0.00030 0.00148 0.00119 1.15649 D3 -2.91692 -0.00001 -0.00048 0.00135 0.00088 -2.91604 D4 -3.07695 0.00000 -0.00045 0.00131 0.00086 -3.07608 D5 -0.95928 0.00002 -0.00031 0.00144 0.00114 -0.95814 D6 1.25169 -0.00002 -0.00049 0.00131 0.00082 1.25251 D7 1.12235 0.00000 -0.00042 0.00126 0.00083 1.12319 D8 -3.04316 0.00002 -0.00028 0.00139 0.00111 -3.04206 D9 -0.83220 -0.00002 -0.00046 0.00126 0.00079 -0.83141 D10 1.10413 0.00000 0.00024 0.00024 0.00048 1.10460 D11 -1.07070 0.00000 0.00013 0.00048 0.00061 -1.07009 D12 3.12604 0.00000 0.00015 0.00033 0.00048 3.12652 D13 -3.04911 0.00001 0.00037 0.00030 0.00068 -3.04844 D14 1.05924 0.00001 0.00026 0.00055 0.00081 1.06005 D15 -1.02721 0.00001 0.00028 0.00040 0.00068 -1.02652 D16 -1.10907 0.00000 0.00034 0.00035 0.00069 -1.10838 D17 2.99929 0.00000 0.00023 0.00060 0.00083 3.00012 D18 0.91284 0.00000 0.00025 0.00045 0.00070 0.91354 D19 -1.14107 0.00000 -0.00005 -0.00056 -0.00060 -1.14167 D20 3.09214 0.00000 -0.00011 -0.00061 -0.00072 3.09142 D21 1.06863 -0.00002 -0.00011 -0.00079 -0.00090 1.06773 D22 -3.05905 -0.00001 0.00005 0.00001 0.00006 -3.05899 D23 1.23641 0.00000 0.00005 0.00009 0.00015 1.23656 D24 -0.91836 -0.00001 0.00007 -0.00004 0.00003 -0.91833 D25 1.05519 0.00000 -0.00007 0.00029 0.00023 1.05542 D26 -0.93253 0.00000 -0.00006 0.00037 0.00031 -0.93221 D27 -3.08730 0.00000 -0.00004 0.00024 0.00019 -3.08711 D28 -0.94451 0.00001 -0.00007 0.00044 0.00037 -0.94415 D29 -2.93223 0.00001 -0.00007 0.00052 0.00045 -2.93178 D30 1.19618 0.00001 -0.00005 0.00038 0.00034 1.19652 D31 -1.44988 0.00002 0.00022 0.00103 0.00125 -1.44863 D32 0.60903 0.00001 0.00017 0.00107 0.00124 0.61027 D33 2.65568 0.00001 0.00020 0.00093 0.00113 2.65681 D34 1.16090 0.00001 -0.00017 0.00076 0.00059 1.16149 D35 -0.95112 0.00000 -0.00018 0.00071 0.00053 -0.95059 D36 -3.03830 0.00000 -0.00018 0.00074 0.00055 -3.03775 D37 -3.00625 0.00001 -0.00017 0.00071 0.00054 -3.00571 D38 1.16491 0.00000 -0.00018 0.00066 0.00048 1.16539 D39 -0.92227 0.00000 -0.00018 0.00068 0.00050 -0.92176 D40 -0.96952 0.00000 -0.00016 0.00060 0.00044 -0.96908 D41 -3.08155 -0.00001 -0.00017 0.00055 0.00038 -3.08117 D42 1.11446 0.00000 -0.00017 0.00057 0.00040 1.11486 D43 -1.69088 0.00001 -0.00005 -0.00014 -0.00019 -1.69107 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003461 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-1.469184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.724179 2.541830 0.263424 2 6 0 -0.290971 2.151918 0.198575 3 1 0 -0.723557 2.129952 1.197785 4 1 0 -0.880467 2.828184 -0.417033 5 6 0 -0.304978 0.767615 -0.429967 6 1 0 0.190695 0.790272 -1.402741 7 6 0 0.389953 -0.267337 0.459068 8 1 0 -0.155324 -0.364951 1.397025 9 6 0 1.861307 0.004750 0.734986 10 1 0 2.245883 -0.844459 1.301275 11 1 0 1.918293 0.866034 1.401609 12 6 0 2.724358 0.236362 -0.500692 13 1 0 2.454105 1.157309 -1.017905 14 1 0 2.632830 -0.587574 -1.207631 15 1 0 3.772325 0.317541 -0.216361 16 8 0 -1.610962 0.359580 -0.794657 17 8 0 -2.406188 0.206518 0.376016 18 1 0 -2.325367 -0.748283 0.514233 19 8 0 0.327567 -1.572192 -0.182324 20 8 0 -0.797999 -2.187537 0.031789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089388 0.000000 3 H 1.771613 1.089052 0.000000 4 H 1.766327 1.088032 1.766291 0.000000 5 C 2.165132 1.520380 2.163503 2.139462 0.000000 6 H 2.475615 2.156454 3.064855 2.504415 1.092014 7 C 2.835737 2.526719 2.744559 3.458868 1.531156 8 H 3.241597 2.790934 2.566540 3.743360 2.154763 9 C 2.819965 3.087129 3.378193 4.100762 2.575242 10 H 3.854824 4.077971 4.204213 5.120054 3.478918 11 H 2.351524 2.825179 2.935712 3.871763 2.882237 12 C 3.146390 3.640128 4.284696 4.440642 3.076379 13 H 2.559560 3.162991 3.994102 3.777862 2.847819 14 H 3.949698 4.246274 4.943309 4.963437 3.327463 15 H 3.803793 4.477441 5.049514 5.290753 4.107626 16 O 3.366695 2.437491 2.809186 2.601966 1.416010 17 O 3.907116 2.879273 2.684427 3.135264 2.319379 18 H 4.493048 3.556624 3.364116 3.968136 2.696559 19 O 4.157063 3.794295 4.088452 4.569217 2.436419 20 O 4.973690 4.372158 4.472784 5.036437 3.031371 6 7 8 9 10 6 H 0.000000 7 C 2.150482 0.000000 8 H 3.048435 1.089320 0.000000 9 C 2.824512 1.521527 2.154478 0.000000 10 H 3.769329 2.118220 2.450488 1.090751 0.000000 11 H 3.294649 2.123378 2.411479 1.090615 1.744467 12 C 2.745898 2.573771 3.500782 1.524927 2.155040 13 H 2.325046 2.910634 3.867593 2.180006 3.070672 14 H 2.810791 2.812638 3.821988 2.172523 2.551534 15 H 3.802505 3.498389 4.300609 2.157519 2.446118 16 O 1.949674 2.443054 2.728973 3.810822 4.551691 17 O 3.201335 2.837224 2.536814 4.287317 4.858232 18 H 3.517457 2.758136 2.373889 4.259581 4.639505 19 O 2.662590 1.455309 2.045717 2.383394 2.531916 20 O 3.450034 2.298035 2.366161 3.517459 3.560993 11 12 13 14 15 11 H 0.000000 12 C 2.159855 0.000000 13 H 2.495192 1.090270 0.000000 14 H 3.071102 1.089500 1.764243 0.000000 15 H 2.521131 1.088884 1.756526 1.760767 0.000000 16 O 4.187567 4.347022 4.148612 4.367771 5.414423 17 O 4.493099 5.204998 5.144849 5.341369 6.207838 18 H 4.626241 5.243979 5.368620 5.251129 6.233105 19 O 3.314242 3.019409 3.559569 2.708314 3.929200 20 O 4.310330 4.308808 4.781844 3.983294 5.217745 16 17 18 19 20 16 O 0.000000 17 O 1.423477 0.000000 18 H 1.857667 0.968133 0.000000 19 O 2.804388 3.308923 2.863927 0.000000 20 O 2.798522 2.904524 2.153382 1.300536 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 0.773382 2.524686 0.291485 2 6 0 -0.249748 2.155978 0.228044 3 1 0 -0.676561 2.129501 1.229624 4 1 0 -0.829347 2.851900 -0.374925 5 6 0 -0.295314 0.780616 -0.418376 6 1 0 0.194747 0.806177 -1.393917 7 6 0 0.384189 -0.279589 0.452646 8 1 0 -0.157179 -0.378640 1.392714 9 6 0 1.862357 -0.040544 0.722686 10 1 0 2.233315 -0.904626 1.275397 11 1 0 1.940655 0.810591 1.400094 12 6 0 2.722289 0.190047 -0.515355 13 1 0 2.467366 1.122921 -1.018791 14 1 0 2.609958 -0.622532 -1.232369 15 1 0 3.773393 0.246569 -0.236688 16 8 0 -1.611414 0.403532 -0.780004 17 8 0 -2.402361 0.250972 0.393629 18 1 0 -2.339826 -0.706986 0.518877 19 8 0 0.291767 -1.574393 -0.205279 20 8 0 -0.844561 -2.169937 0.007983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0550665 1.3912998 0.9538005 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8215366078 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.8083173916 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000018 0.000193 Ang= -0.02 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) = -497.864854305 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.000000497 0.000002971 -0.000001986 2 6 0.000012861 0.000001075 0.000013164 3 1 0.000001137 0.000002139 -0.000001740 4 1 0.000000692 -0.000004418 -0.000002146 5 6 -0.000021316 -0.000016976 -0.000003148 6 1 0.000016576 -0.000000035 -0.000000895 7 6 -0.000017715 -0.000005019 -0.000005125 8 1 0.000003506 0.000010081 0.000000433 9 6 0.000005310 -0.000002736 -0.000003361 10 1 -0.000002774 0.000000025 0.000002650 11 1 -0.000000684 0.000001151 -0.000002493 12 6 -0.000002988 -0.000001624 -0.000004772 13 1 -0.000002624 -0.000001094 -0.000000894 14 1 0.000001088 0.000000367 0.000002445 15 1 -0.000000547 -0.000000521 0.000002243 16 8 0.000031920 -0.000004196 -0.000024747 17 8 -0.000044032 0.000002788 0.000032130 18 1 0.000003837 0.000004930 -0.000002063 19 8 0.000028232 0.000014287 -0.000000016 20 8 -0.000011985 -0.000003196 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044032 RMS 0.000011435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046599 RMS 0.000008264 Search for a local minimum. Step number 10 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 3 2 4 5 6 7 8 9 10 DE= -1.42D-07 DEPred=-1.47D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 4.67D-03 DXMaxT set to 3.25D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00271 0.00314 0.00340 0.00612 0.00908 Eigenvalues --- 0.01688 0.03285 0.03469 0.03830 0.04510 Eigenvalues --- 0.04710 0.04775 0.05369 0.05518 0.05556 Eigenvalues --- 0.05749 0.06422 0.07602 0.08247 0.08815 Eigenvalues --- 0.12510 0.15504 0.15978 0.16000 0.16001 Eigenvalues --- 0.16025 0.16103 0.16621 0.17154 0.19202 Eigenvalues --- 0.20125 0.21748 0.23410 0.28008 0.29038 Eigenvalues --- 0.29439 0.29928 0.32019 0.33095 0.34017 Eigenvalues --- 0.34048 0.34087 0.34170 0.34189 0.34235 Eigenvalues --- 0.34321 0.34372 0.34472 0.35708 0.36966 Eigenvalues --- 0.41995 0.46011 0.51339 0.58474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.44484624D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91141 0.12123 0.00119 -0.03030 -0.00353 Iteration 1 RMS(Cart)= 0.00029732 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00000 0.00001 -0.00001 0.00000 2.05864 R2 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R3 2.05608 0.00000 0.00000 -0.00001 -0.00001 2.05607 R4 2.87310 0.00001 -0.00001 0.00005 0.00003 2.87314 R5 2.06361 0.00001 0.00000 0.00002 0.00001 2.06362 R6 2.89347 -0.00002 0.00000 -0.00002 -0.00002 2.89345 R7 2.67587 0.00001 0.00001 -0.00005 -0.00004 2.67583 R8 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R9 2.87527 0.00000 -0.00002 0.00002 0.00000 2.87527 R10 2.75013 -0.00001 -0.00003 -0.00003 -0.00007 2.75007 R11 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 R12 2.06096 0.00000 0.00000 -0.00001 -0.00001 2.06096 R13 2.88169 0.00000 -0.00002 0.00003 0.00001 2.88170 R14 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R15 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05885 R16 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R17 2.68998 0.00005 -0.00005 0.00017 0.00013 2.69011 R18 1.82951 0.00000 0.00001 0.00000 0.00001 1.82951 R19 2.45766 0.00001 -0.00002 0.00007 0.00005 2.45771 A1 1.89943 0.00000 0.00000 0.00001 0.00001 1.89943 A2 1.89241 0.00000 0.00001 -0.00003 -0.00001 1.89239 A3 1.93808 0.00000 -0.00002 0.00003 0.00001 1.93808 A4 1.89278 0.00000 0.00000 -0.00002 -0.00001 1.89277 A5 1.93615 0.00000 0.00001 0.00005 0.00006 1.93621 A6 1.90394 -0.00001 0.00000 -0.00004 -0.00004 1.90390 A7 1.92325 0.00001 -0.00002 0.00002 -0.00001 1.92324 A8 1.95111 -0.00001 -0.00004 -0.00007 -0.00010 1.95101 A9 1.95772 0.00000 0.00003 0.00004 0.00007 1.95779 A10 1.90206 -0.00001 -0.00003 -0.00005 -0.00007 1.90199 A11 1.76725 0.00000 0.00003 0.00001 0.00004 1.76729 A12 1.95342 0.00002 0.00003 0.00005 0.00008 1.95350 A13 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A14 2.00790 -0.00001 -0.00003 -0.00008 -0.00011 2.00779 A15 1.90784 0.00001 -0.00002 0.00011 0.00008 1.90792 A16 1.92191 0.00001 0.00002 0.00001 0.00002 1.92193 A17 1.85218 0.00001 0.00003 0.00008 0.00011 1.85229 A18 1.85638 -0.00001 0.00002 -0.00011 -0.00009 1.85629 A19 1.87117 0.00000 0.00002 -0.00001 0.00001 1.87117 A20 1.87821 0.00000 -0.00001 0.00001 0.00000 1.87821 A21 2.01254 -0.00001 -0.00003 0.00000 -0.00003 2.01250 A22 1.85363 0.00000 0.00001 -0.00001 0.00000 1.85364 A23 1.91708 0.00000 0.00001 0.00003 0.00003 1.91711 A24 1.92386 0.00000 0.00000 -0.00001 0.00000 1.92386 A25 1.95241 0.00000 -0.00001 0.00001 0.00000 1.95240 A26 1.94269 0.00000 -0.00001 0.00002 0.00001 1.94270 A27 1.92242 0.00000 0.00001 -0.00001 -0.00001 1.92242 A28 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A29 1.87492 0.00000 0.00001 -0.00001 0.00001 1.87493 A30 1.88248 0.00000 0.00000 -0.00001 0.00000 1.88248 A31 1.91179 0.00003 0.00005 0.00000 0.00006 1.91184 A32 1.74855 -0.00001 0.00000 -0.00003 -0.00004 1.74851 A33 1.97010 0.00000 -0.00003 0.00002 -0.00002 1.97008 D1 -0.96145 0.00001 0.00009 0.00050 0.00058 -0.96087 D2 1.15649 -0.00001 0.00001 0.00040 0.00041 1.15690 D3 -2.91604 0.00000 0.00005 0.00045 0.00049 -2.91555 D4 -3.07608 0.00001 0.00010 0.00043 0.00053 -3.07555 D5 -0.95814 -0.00001 0.00002 0.00034 0.00036 -0.95778 D6 1.25251 0.00000 0.00006 0.00038 0.00044 1.25295 D7 1.12319 0.00001 0.00009 0.00045 0.00054 1.12373 D8 -3.04206 -0.00001 0.00001 0.00036 0.00037 -3.04168 D9 -0.83141 0.00000 0.00005 0.00040 0.00045 -0.83095 D10 1.10460 0.00000 -0.00003 -0.00027 -0.00030 1.10431 D11 -1.07009 0.00000 -0.00002 -0.00022 -0.00024 -1.07033 D12 3.12652 0.00001 -0.00001 -0.00011 -0.00012 3.12640 D13 -3.04844 -0.00001 -0.00010 -0.00032 -0.00043 -3.04886 D14 1.06005 -0.00001 -0.00010 -0.00027 -0.00037 1.05968 D15 -1.02652 0.00000 -0.00008 -0.00016 -0.00025 -1.02677 D16 -1.10838 0.00000 -0.00007 -0.00031 -0.00037 -1.10875 D17 3.00012 0.00000 -0.00006 -0.00026 -0.00032 2.99980 D18 0.91354 0.00001 -0.00005 -0.00015 -0.00019 0.91335 D19 -1.14167 0.00002 0.00007 0.00030 0.00037 -1.14130 D20 3.09142 0.00001 0.00007 0.00025 0.00032 3.09174 D21 1.06773 0.00001 0.00007 0.00028 0.00035 1.06808 D22 -3.05899 0.00000 0.00002 -0.00013 -0.00011 -3.05910 D23 1.23656 0.00000 0.00000 -0.00011 -0.00011 1.23645 D24 -0.91833 0.00000 0.00003 -0.00011 -0.00008 -0.91841 D25 1.05542 0.00000 0.00004 -0.00008 -0.00003 1.05539 D26 -0.93221 0.00000 0.00002 -0.00006 -0.00004 -0.93225 D27 -3.08711 0.00000 0.00005 -0.00005 -0.00001 -3.08711 D28 -0.94415 0.00000 -0.00001 -0.00012 -0.00013 -0.94428 D29 -2.93178 0.00000 -0.00003 -0.00011 -0.00014 -2.93192 D30 1.19652 0.00000 -0.00001 -0.00010 -0.00011 1.19641 D31 -1.44863 0.00000 0.00012 0.00043 0.00055 -1.44808 D32 0.61027 0.00000 0.00012 0.00053 0.00065 0.61092 D33 2.65681 0.00001 0.00016 0.00053 0.00069 2.65750 D34 1.16149 0.00000 0.00000 -0.00012 -0.00012 1.16137 D35 -0.95059 0.00000 0.00002 -0.00014 -0.00012 -0.95072 D36 -3.03775 0.00000 0.00002 -0.00014 -0.00012 -3.03787 D37 -3.00571 0.00000 0.00001 -0.00013 -0.00011 -3.00582 D38 1.16539 0.00000 0.00003 -0.00014 -0.00011 1.16528 D39 -0.92176 0.00000 0.00003 -0.00014 -0.00011 -0.92187 D40 -0.96908 0.00000 0.00004 -0.00013 -0.00009 -0.96917 D41 -3.08117 0.00000 0.00005 -0.00014 -0.00009 -3.08126 D42 1.11486 0.00000 0.00005 -0.00014 -0.00009 1.11477 D43 -1.69107 0.00000 -0.00006 0.00029 0.00023 -1.69084 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.451159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5204 -DE/DX = 0.0 ! ! R5 R(5,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5312 -DE/DX = 0.0 ! ! R7 R(5,16) 1.416 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0893 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5215 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4553 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4235 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9681 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3005 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8291 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.427 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0436 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4483 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9334 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.088 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1938 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.7903 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.1689 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9803 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.2559 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.923 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.4712 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.044 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.3109 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1171 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.1219 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.3626 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.21 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.6135 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.3099 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2054 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.8403 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2293 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.8646 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.3079 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.1468 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0691 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.4252 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8584 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.5372 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.1847 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.8782 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.0871 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.262 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -167.077 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.2465 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.8974 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 71.7636 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.3539 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.297 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -47.636 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 63.2891 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.3117 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 179.1364 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -174.6626 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.7367 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -58.8153 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.5053 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 171.8939 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 52.3419 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.4132 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 177.1252 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.1762 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -175.2673 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 70.8497 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -52.6165 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 60.4711 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -53.412 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -176.8781 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -54.0955 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -167.9785 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 68.5553 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -83.0004 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 34.9658 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 152.2238 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 66.5486 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -54.465 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -174.0502 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -172.2143 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 66.772 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -52.8132 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -55.5244 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -176.5381 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 63.8767 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -96.8912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.724179 2.541830 0.263424 2 6 0 -0.290971 2.151918 0.198575 3 1 0 -0.723557 2.129952 1.197785 4 1 0 -0.880467 2.828184 -0.417033 5 6 0 -0.304978 0.767615 -0.429967 6 1 0 0.190695 0.790272 -1.402741 7 6 0 0.389953 -0.267337 0.459068 8 1 0 -0.155324 -0.364951 1.397025 9 6 0 1.861307 0.004750 0.734986 10 1 0 2.245883 -0.844459 1.301275 11 1 0 1.918293 0.866034 1.401609 12 6 0 2.724358 0.236362 -0.500692 13 1 0 2.454105 1.157309 -1.017905 14 1 0 2.632830 -0.587574 -1.207631 15 1 0 3.772325 0.317541 -0.216361 16 8 0 -1.610962 0.359580 -0.794657 17 8 0 -2.406188 0.206518 0.376016 18 1 0 -2.325367 -0.748283 0.514233 19 8 0 0.327567 -1.572192 -0.182324 20 8 0 -0.797999 -2.187537 0.031789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089388 0.000000 3 H 1.771613 1.089052 0.000000 4 H 1.766327 1.088032 1.766291 0.000000 5 C 2.165132 1.520380 2.163503 2.139462 0.000000 6 H 2.475615 2.156454 3.064855 2.504415 1.092014 7 C 2.835737 2.526719 2.744559 3.458868 1.531156 8 H 3.241597 2.790934 2.566540 3.743360 2.154763 9 C 2.819965 3.087129 3.378193 4.100762 2.575242 10 H 3.854824 4.077971 4.204213 5.120054 3.478918 11 H 2.351524 2.825179 2.935712 3.871763 2.882237 12 C 3.146390 3.640128 4.284696 4.440642 3.076379 13 H 2.559560 3.162991 3.994102 3.777862 2.847819 14 H 3.949698 4.246274 4.943309 4.963437 3.327463 15 H 3.803793 4.477441 5.049514 5.290753 4.107626 16 O 3.366695 2.437491 2.809186 2.601966 1.416010 17 O 3.907116 2.879273 2.684427 3.135264 2.319379 18 H 4.493048 3.556624 3.364116 3.968136 2.696559 19 O 4.157063 3.794295 4.088452 4.569217 2.436419 20 O 4.973690 4.372158 4.472784 5.036437 3.031371 6 7 8 9 10 6 H 0.000000 7 C 2.150482 0.000000 8 H 3.048435 1.089320 0.000000 9 C 2.824512 1.521527 2.154478 0.000000 10 H 3.769329 2.118220 2.450488 1.090751 0.000000 11 H 3.294649 2.123378 2.411479 1.090615 1.744467 12 C 2.745898 2.573771 3.500782 1.524927 2.155040 13 H 2.325046 2.910634 3.867593 2.180006 3.070672 14 H 2.810791 2.812638 3.821988 2.172523 2.551534 15 H 3.802505 3.498389 4.300609 2.157519 2.446118 16 O 1.949674 2.443054 2.728973 3.810822 4.551691 17 O 3.201335 2.837224 2.536814 4.287317 4.858232 18 H 3.517457 2.758136 2.373889 4.259581 4.639505 19 O 2.662590 1.455309 2.045717 2.383394 2.531916 20 O 3.450034 2.298035 2.366161 3.517459 3.560993 11 12 13 14 15 11 H 0.000000 12 C 2.159855 0.000000 13 H 2.495192 1.090270 0.000000 14 H 3.071102 1.089500 1.764243 0.000000 15 H 2.521131 1.088884 1.756526 1.760767 0.000000 16 O 4.187567 4.347022 4.148612 4.367771 5.414423 17 O 4.493099 5.204998 5.144849 5.341369 6.207838 18 H 4.626241 5.243979 5.368620 5.251129 6.233105 19 O 3.314242 3.019409 3.559569 2.708314 3.929200 20 O 4.310330 4.308808 4.781844 3.983294 5.217745 16 17 18 19 20 16 O 0.000000 17 O 1.423477 0.000000 18 H 1.857667 0.968133 0.000000 19 O 2.804388 3.308923 2.863927 0.000000 20 O 2.798522 2.904524 2.153382 1.300536 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 0.773382 2.524686 0.291485 2 6 0 -0.249748 2.155978 0.228044 3 1 0 -0.676561 2.129501 1.229624 4 1 0 -0.829347 2.851900 -0.374925 5 6 0 -0.295314 0.780616 -0.418376 6 1 0 0.194747 0.806177 -1.393917 7 6 0 0.384189 -0.279589 0.452646 8 1 0 -0.157179 -0.378640 1.392714 9 6 0 1.862357 -0.040544 0.722686 10 1 0 2.233315 -0.904626 1.275397 11 1 0 1.940655 0.810591 1.400094 12 6 0 2.722289 0.190047 -0.515355 13 1 0 2.467366 1.122921 -1.018791 14 1 0 2.609958 -0.622532 -1.232369 15 1 0 3.773393 0.246569 -0.236688 16 8 0 -1.611414 0.403532 -0.780004 17 8 0 -2.402361 0.250972 0.393629 18 1 0 -2.339826 -0.706986 0.518877 19 8 0 0.291767 -1.574393 -0.205279 20 8 0 -0.844561 -2.169937 0.007983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0550665 1.3912998 0.9538005 ********************************************************************** 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 -- -19.38257 -19.33338 -19.31545 -19.30430 -10.36371 Alpha occ. eigenvalues -- -10.35878 -10.31045 -10.29205 -10.28937 -1.31843 Alpha occ. eigenvalues -- -1.23772 -1.02901 -0.99631 -0.90015 -0.85873 Alpha occ. eigenvalues -- -0.79574 -0.74425 -0.68892 -0.64220 -0.62850 Alpha occ. eigenvalues -- -0.61510 -0.58840 -0.57277 -0.54571 -0.54043 Alpha occ. eigenvalues -- -0.52554 -0.50820 -0.49503 -0.48514 -0.47033 Alpha occ. eigenvalues -- -0.45506 -0.44909 -0.43155 -0.38728 -0.38460 Alpha occ. eigenvalues -- -0.37381 -0.35471 Alpha virt. eigenvalues -- 0.02618 0.03352 0.03700 0.04321 0.05430 Alpha virt. eigenvalues -- 0.05542 0.05838 0.06195 0.06661 0.07870 Alpha virt. eigenvalues -- 0.08445 0.09772 0.10278 0.10597 0.11186 Alpha virt. eigenvalues -- 0.11459 0.11767 0.12059 0.12429 0.12915 Alpha virt. eigenvalues -- 0.13898 0.13976 0.14384 0.14683 0.15026 Alpha virt. eigenvalues -- 0.15454 0.15743 0.16311 0.16891 0.17531 Alpha virt. eigenvalues -- 0.18117 0.18752 0.19236 0.19396 0.20639 Alpha virt. eigenvalues -- 0.20994 0.21547 0.22039 0.22450 0.22941 Alpha virt. eigenvalues -- 0.23763 0.24270 0.24495 0.24784 0.25508 Alpha virt. eigenvalues -- 0.26090 0.26576 0.27099 0.27234 0.28361 Alpha virt. eigenvalues -- 0.28916 0.29477 0.29894 0.30182 0.30564 Alpha virt. eigenvalues -- 0.31266 0.31346 0.31672 0.32447 0.32634 Alpha virt. eigenvalues -- 0.33298 0.34057 0.34376 0.34977 0.35749 Alpha virt. eigenvalues -- 0.36205 0.36576 0.37121 0.37259 0.37812 Alpha virt. eigenvalues -- 0.37961 0.38840 0.39137 0.39377 0.39716 Alpha virt. eigenvalues -- 0.40291 0.40683 0.41669 0.41727 0.42260 Alpha virt. eigenvalues -- 0.42942 0.43695 0.44258 0.44426 0.45616 Alpha virt. eigenvalues -- 0.46305 0.46619 0.47190 0.47500 0.48046 Alpha virt. eigenvalues -- 0.48189 0.49546 0.49738 0.50057 0.50709 Alpha virt. eigenvalues -- 0.51048 0.51456 0.52496 0.53148 0.53600 Alpha virt. eigenvalues -- 0.54147 0.54731 0.55096 0.55391 0.55557 Alpha virt. eigenvalues -- 0.56311 0.57101 0.57706 0.58454 0.59285 Alpha virt. eigenvalues -- 0.59663 0.60099 0.60790 0.61138 0.61402 Alpha virt. eigenvalues -- 0.61601 0.62382 0.62983 0.63884 0.65338 Alpha virt. eigenvalues -- 0.65732 0.66375 0.67316 0.68273 0.68541 Alpha virt. eigenvalues -- 0.69615 0.70672 0.71642 0.72938 0.73103 Alpha virt. eigenvalues -- 0.73461 0.73680 0.74510 0.75941 0.76551 Alpha virt. eigenvalues -- 0.76640 0.77976 0.78456 0.79524 0.80160 Alpha virt. eigenvalues -- 0.81157 0.81300 0.82279 0.82870 0.83255 Alpha virt. eigenvalues -- 0.84197 0.84935 0.85606 0.86190 0.86469 Alpha virt. eigenvalues -- 0.86845 0.87455 0.88024 0.88125 0.88691 Alpha virt. eigenvalues -- 0.89721 0.90040 0.90788 0.91508 0.91670 Alpha virt. eigenvalues -- 0.92209 0.93593 0.94326 0.94801 0.95651 Alpha virt. eigenvalues -- 0.96142 0.96461 0.97111 0.97744 0.98952 Alpha virt. eigenvalues -- 0.99876 1.00475 1.01123 1.01231 1.01695 Alpha virt. eigenvalues -- 1.01894 1.02721 1.04188 1.04831 1.05695 Alpha virt. eigenvalues -- 1.06670 1.07258 1.07819 1.08051 1.08954 Alpha virt. eigenvalues -- 1.09449 1.10231 1.11370 1.11946 1.12613 Alpha virt. eigenvalues -- 1.13251 1.13788 1.14183 1.14889 1.15623 Alpha virt. eigenvalues -- 1.15751 1.16810 1.18069 1.19736 1.20155 Alpha virt. eigenvalues -- 1.20567 1.21554 1.21650 1.22083 1.23200 Alpha virt. eigenvalues -- 1.24732 1.24877 1.25967 1.26869 1.27891 Alpha virt. eigenvalues -- 1.27970 1.28846 1.29733 1.30348 1.31333 Alpha virt. eigenvalues -- 1.31912 1.32542 1.33621 1.34807 1.35375 Alpha virt. eigenvalues -- 1.35979 1.37122 1.37492 1.37934 1.39473 Alpha virt. eigenvalues -- 1.40566 1.41341 1.42593 1.42834 1.42978 Alpha virt. eigenvalues -- 1.43613 1.44768 1.45351 1.46062 1.47514 Alpha virt. eigenvalues -- 1.48223 1.48984 1.49551 1.50011 1.51603 Alpha virt. eigenvalues -- 1.51830 1.52095 1.53611 1.53753 1.54623 Alpha virt. eigenvalues -- 1.55723 1.56816 1.57385 1.58381 1.59024 Alpha virt. eigenvalues -- 1.60175 1.60980 1.61440 1.62210 1.63008 Alpha virt. eigenvalues -- 1.63479 1.64407 1.65296 1.65696 1.66992 Alpha virt. eigenvalues -- 1.68001 1.68467 1.69020 1.69669 1.70106 Alpha virt. eigenvalues -- 1.70565 1.71258 1.72233 1.73243 1.73728 Alpha virt. eigenvalues -- 1.74691 1.75934 1.76406 1.77157 1.77957 Alpha virt. eigenvalues -- 1.79282 1.79398 1.80311 1.80705 1.82533 Alpha virt. eigenvalues -- 1.83845 1.85020 1.85418 1.85824 1.86318 Alpha virt. eigenvalues -- 1.87021 1.88240 1.88534 1.89447 1.90587 Alpha virt. eigenvalues -- 1.92347 1.92963 1.94310 1.94802 1.96075 Alpha virt. eigenvalues -- 1.96757 1.97273 1.98900 1.99588 2.00712 Alpha virt. eigenvalues -- 2.01860 2.02770 2.04971 2.05525 2.06464 Alpha virt. eigenvalues -- 2.07291 2.08073 2.09186 2.10205 2.12332 Alpha virt. eigenvalues -- 2.14116 2.14465 2.14480 2.15997 2.16875 Alpha virt. eigenvalues -- 2.17674 2.17874 2.19002 2.19591 2.20353 Alpha virt. eigenvalues -- 2.21540 2.22709 2.23315 2.24139 2.26206 Alpha virt. eigenvalues -- 2.26830 2.27992 2.29548 2.30846 2.31882 Alpha virt. eigenvalues -- 2.32922 2.33462 2.34502 2.34711 2.36614 Alpha virt. eigenvalues -- 2.37075 2.38441 2.39652 2.42836 2.44193 Alpha virt. eigenvalues -- 2.45925 2.46775 2.48131 2.48690 2.50492 Alpha virt. eigenvalues -- 2.51632 2.53586 2.55797 2.56428 2.57496 Alpha virt. eigenvalues -- 2.59029 2.61406 2.63726 2.64591 2.66086 Alpha virt. eigenvalues -- 2.67193 2.69112 2.70102 2.71582 2.76055 Alpha virt. eigenvalues -- 2.77847 2.79135 2.81130 2.83014 2.84088 Alpha virt. eigenvalues -- 2.84687 2.86360 2.91078 2.91986 2.93226 Alpha virt. eigenvalues -- 2.94422 2.97241 2.99080 2.99640 3.00768 Alpha virt. eigenvalues -- 3.03626 3.06310 3.09782 3.12010 3.12445 Alpha virt. eigenvalues -- 3.14940 3.17453 3.18980 3.21004 3.21687 Alpha virt. eigenvalues -- 3.22945 3.23638 3.24558 3.26395 3.27408 Alpha virt. eigenvalues -- 3.29462 3.31874 3.33400 3.34419 3.38152 Alpha virt. eigenvalues -- 3.39735 3.40409 3.42116 3.42808 3.43923 Alpha virt. eigenvalues -- 3.45121 3.47314 3.47568 3.49232 3.49566 Alpha virt. eigenvalues -- 3.50363 3.51722 3.52636 3.53733 3.54933 Alpha virt. eigenvalues -- 3.55753 3.58032 3.60092 3.60853 3.61707 Alpha virt. eigenvalues -- 3.63495 3.64337 3.66441 3.67568 3.68452 Alpha virt. eigenvalues -- 3.70521 3.71860 3.73489 3.74205 3.75093 Alpha virt. eigenvalues -- 3.77038 3.77610 3.79118 3.79843 3.80522 Alpha virt. eigenvalues -- 3.81133 3.83219 3.84120 3.85454 3.86801 Alpha virt. eigenvalues -- 3.87445 3.88873 3.92040 3.93444 3.94616 Alpha virt. eigenvalues -- 3.95628 3.97083 3.99293 4.00065 4.01220 Alpha virt. eigenvalues -- 4.02175 4.04227 4.05304 4.05477 4.06732 Alpha virt. eigenvalues -- 4.08680 4.09574 4.10824 4.12800 4.13080 Alpha virt. eigenvalues -- 4.14242 4.14944 4.15942 4.17843 4.20095 Alpha virt. eigenvalues -- 4.21223 4.22505 4.24274 4.25247 4.26636 Alpha virt. eigenvalues -- 4.29000 4.29709 4.31067 4.33381 4.34775 Alpha virt. eigenvalues -- 4.38744 4.39432 4.41395 4.41727 4.43949 Alpha virt. eigenvalues -- 4.44658 4.46432 4.47487 4.48328 4.49075 Alpha virt. eigenvalues -- 4.52723 4.53118 4.54576 4.55899 4.57430 Alpha virt. eigenvalues -- 4.60266 4.61466 4.62233 4.64334 4.65510 Alpha virt. eigenvalues -- 4.66562 4.67343 4.67833 4.70612 4.72059 Alpha virt. eigenvalues -- 4.73488 4.74558 4.78239 4.79448 4.80495 Alpha virt. eigenvalues -- 4.83019 4.85283 4.88327 4.88469 4.91894 Alpha virt. eigenvalues -- 4.92613 4.94002 4.96169 4.97649 4.99061 Alpha virt. eigenvalues -- 5.01135 5.01820 5.03628 5.04874 5.05799 Alpha virt. eigenvalues -- 5.07125 5.07378 5.10750 5.12097 5.12685 Alpha virt. eigenvalues -- 5.16548 5.17106 5.18406 5.19158 5.21603 Alpha virt. eigenvalues -- 5.22561 5.24052 5.25358 5.27005 5.29077 Alpha virt. eigenvalues -- 5.30975 5.32468 5.35166 5.36218 5.37775 Alpha virt. eigenvalues -- 5.39860 5.42027 5.43254 5.44555 5.46270 Alpha virt. eigenvalues -- 5.50057 5.54244 5.54740 5.56095 5.57349 Alpha virt. eigenvalues -- 5.61927 5.65039 5.66686 5.68172 5.71845 Alpha virt. eigenvalues -- 5.76858 5.79062 5.83466 5.86257 5.89768 Alpha virt. eigenvalues -- 5.91799 5.92760 5.96356 5.99013 5.99960 Alpha virt. eigenvalues -- 6.00331 6.01689 6.04826 6.09626 6.10736 Alpha virt. eigenvalues -- 6.17087 6.24041 6.26739 6.28254 6.29061 Alpha virt. eigenvalues -- 6.34763 6.38919 6.39709 6.44201 6.45855 Alpha virt. eigenvalues -- 6.48626 6.51863 6.52431 6.54218 6.54795 Alpha virt. eigenvalues -- 6.59467 6.61008 6.63618 6.65003 6.65377 Alpha virt. eigenvalues -- 6.68147 6.70632 6.72050 6.73606 6.80209 Alpha virt. eigenvalues -- 6.81500 6.82007 6.87084 6.93370 6.94449 Alpha virt. eigenvalues -- 6.96721 6.99079 7.00591 7.03095 7.05315 Alpha virt. eigenvalues -- 7.08542 7.11905 7.13558 7.16295 7.19555 Alpha virt. eigenvalues -- 7.25433 7.27783 7.29408 7.33407 7.42755 Alpha virt. eigenvalues -- 7.44718 7.47431 7.51202 7.67931 7.74571 Alpha virt. eigenvalues -- 7.81794 7.86154 7.96178 8.25840 8.38335 Alpha virt. eigenvalues -- 8.41796 13.69293 15.37046 15.46408 15.61029 Alpha virt. eigenvalues -- 17.27987 17.69490 17.71271 18.35329 19.27341 Beta occ. eigenvalues -- -19.37345 -19.31677 -19.31529 -19.30432 -10.36402 Beta occ. eigenvalues -- -10.35849 -10.31038 -10.29205 -10.28929 -1.29031 Beta occ. eigenvalues -- -1.23716 -1.02504 -0.97461 -0.88702 -0.85831 Beta occ. eigenvalues -- -0.78913 -0.74265 -0.68547 -0.63341 -0.61997 Beta occ. eigenvalues -- -0.59628 -0.57431 -0.56590 -0.53939 -0.52549 Beta occ. eigenvalues -- -0.51372 -0.49780 -0.49406 -0.47617 -0.46903 Beta occ. eigenvalues -- -0.44944 -0.44775 -0.42480 -0.38372 -0.36551 Beta occ. eigenvalues -- -0.35764 Beta virt. eigenvalues -- -0.04144 0.02626 0.03383 0.03709 0.04359 Beta virt. eigenvalues -- 0.05450 0.05553 0.05866 0.06220 0.06687 Beta virt. eigenvalues -- 0.07920 0.08463 0.09802 0.10318 0.10663 Beta virt. eigenvalues -- 0.11245 0.11475 0.11792 0.12055 0.12496 Beta virt. eigenvalues -- 0.12996 0.13961 0.14140 0.14485 0.14767 Beta virt. eigenvalues -- 0.15057 0.15548 0.15847 0.16343 0.16978 Beta virt. eigenvalues -- 0.17608 0.18154 0.18772 0.19340 0.19577 Beta virt. eigenvalues -- 0.20706 0.21016 0.21709 0.22201 0.22486 Beta virt. eigenvalues -- 0.23200 0.24005 0.24322 0.24609 0.24983 Beta virt. eigenvalues -- 0.25732 0.26181 0.26661 0.27230 0.27278 Beta virt. eigenvalues -- 0.28367 0.29172 0.29660 0.29966 0.30223 Beta virt. eigenvalues -- 0.30616 0.31300 0.31408 0.31731 0.32496 Beta virt. eigenvalues -- 0.32737 0.33329 0.34087 0.34447 0.35055 Beta virt. eigenvalues -- 0.35775 0.36235 0.36594 0.37152 0.37329 Beta virt. eigenvalues -- 0.37844 0.37994 0.38873 0.39141 0.39397 Beta virt. eigenvalues -- 0.39788 0.40306 0.40774 0.41689 0.41799 Beta virt. eigenvalues -- 0.42319 0.42952 0.43705 0.44284 0.44458 Beta virt. eigenvalues -- 0.45651 0.46316 0.46660 0.47220 0.47531 Beta virt. eigenvalues -- 0.48120 0.48203 0.49609 0.49764 0.50098 Beta virt. eigenvalues -- 0.50757 0.51083 0.51499 0.52529 0.53183 Beta virt. eigenvalues -- 0.53627 0.54179 0.54748 0.55153 0.55408 Beta virt. eigenvalues -- 0.55588 0.56364 0.57157 0.57716 0.58515 Beta virt. eigenvalues -- 0.59334 0.59715 0.60143 0.60812 0.61179 Beta virt. eigenvalues -- 0.61440 0.61764 0.62423 0.63005 0.63947 Beta virt. eigenvalues -- 0.65354 0.65795 0.66451 0.67354 0.68361 Beta virt. eigenvalues -- 0.68646 0.69754 0.70814 0.71668 0.72981 Beta virt. eigenvalues -- 0.73155 0.73493 0.73736 0.74584 0.75977 Beta virt. eigenvalues -- 0.76627 0.76931 0.78058 0.78606 0.79620 Beta virt. eigenvalues -- 0.80194 0.81314 0.81480 0.82318 0.82955 Beta virt. eigenvalues -- 0.83328 0.84233 0.84995 0.85675 0.86242 Beta virt. eigenvalues -- 0.86520 0.87001 0.87479 0.88132 0.88203 Beta virt. eigenvalues -- 0.88768 0.89774 0.90094 0.90856 0.91597 Beta virt. eigenvalues -- 0.91718 0.92315 0.93628 0.94370 0.94865 Beta virt. eigenvalues -- 0.95742 0.96196 0.96559 0.97154 0.97853 Beta virt. eigenvalues -- 0.99035 0.99894 1.00539 1.01189 1.01287 Beta virt. eigenvalues -- 1.01816 1.01945 1.02782 1.04426 1.04887 Beta virt. eigenvalues -- 1.05761 1.06774 1.07308 1.07925 1.08128 Beta virt. eigenvalues -- 1.08991 1.09501 1.10294 1.11413 1.11977 Beta virt. eigenvalues -- 1.12643 1.13282 1.13842 1.14262 1.14915 Beta virt. eigenvalues -- 1.15702 1.15782 1.16895 1.18084 1.19772 Beta virt. eigenvalues -- 1.20212 1.20618 1.21581 1.21729 1.22166 Beta virt. eigenvalues -- 1.23272 1.24828 1.24923 1.26002 1.27018 Beta virt. eigenvalues -- 1.27943 1.28076 1.28863 1.29760 1.30379 Beta virt. eigenvalues -- 1.31388 1.32076 1.32589 1.33699 1.34864 Beta virt. eigenvalues -- 1.35394 1.36114 1.37228 1.37513 1.38014 Beta virt. eigenvalues -- 1.39601 1.40943 1.41500 1.42613 1.42944 Beta virt. eigenvalues -- 1.43244 1.43645 1.44867 1.45403 1.46128 Beta virt. eigenvalues -- 1.47531 1.48240 1.49018 1.49599 1.50135 Beta virt. eigenvalues -- 1.51678 1.51914 1.52249 1.53656 1.53804 Beta virt. eigenvalues -- 1.54698 1.55790 1.56858 1.57436 1.58401 Beta virt. eigenvalues -- 1.59065 1.60224 1.61069 1.61505 1.62234 Beta virt. eigenvalues -- 1.63070 1.63561 1.64570 1.65327 1.65753 Beta virt. eigenvalues -- 1.67095 1.68045 1.68522 1.69099 1.69695 Beta virt. eigenvalues -- 1.70174 1.70620 1.71331 1.72343 1.73313 Beta virt. eigenvalues -- 1.73842 1.74731 1.76108 1.76523 1.77261 Beta virt. eigenvalues -- 1.78055 1.79403 1.79542 1.80367 1.80816 Beta virt. eigenvalues -- 1.82605 1.83960 1.85078 1.85454 1.85908 Beta virt. eigenvalues -- 1.86425 1.87092 1.88332 1.88587 1.89522 Beta virt. eigenvalues -- 1.90647 1.92380 1.93062 1.94400 1.94954 Beta virt. eigenvalues -- 1.96227 1.96915 1.97371 1.98980 1.99692 Beta virt. eigenvalues -- 2.00827 2.02077 2.02919 2.05211 2.05782 Beta virt. eigenvalues -- 2.06655 2.07462 2.08201 2.09663 2.10547 Beta virt. eigenvalues -- 2.12471 2.14418 2.14570 2.14778 2.16330 Beta virt. eigenvalues -- 2.17206 2.17898 2.18259 2.19771 2.20111 Beta virt. eigenvalues -- 2.20611 2.21740 2.22878 2.23473 2.24430 Beta virt. eigenvalues -- 2.26496 2.27185 2.28172 2.29642 2.31154 Beta virt. eigenvalues -- 2.32045 2.33238 2.33819 2.34768 2.35035 Beta virt. eigenvalues -- 2.36693 2.37569 2.38641 2.39878 2.42931 Beta virt. eigenvalues -- 2.44459 2.46321 2.47067 2.48323 2.48877 Beta virt. eigenvalues -- 2.50768 2.51879 2.53869 2.56203 2.56660 Beta virt. eigenvalues -- 2.57745 2.59290 2.61634 2.64006 2.64935 Beta virt. eigenvalues -- 2.66331 2.67403 2.69456 2.70296 2.71754 Beta virt. eigenvalues -- 2.76276 2.78053 2.79304 2.81544 2.83250 Beta virt. eigenvalues -- 2.84270 2.85061 2.86562 2.91299 2.92283 Beta virt. eigenvalues -- 2.93518 2.94726 2.97407 2.99170 2.99739 Beta virt. eigenvalues -- 3.00976 3.04035 3.06589 3.10109 3.12137 Beta virt. eigenvalues -- 3.12647 3.15134 3.17600 3.19080 3.21198 Beta virt. eigenvalues -- 3.22160 3.23240 3.23711 3.24808 3.26510 Beta virt. eigenvalues -- 3.27838 3.29542 3.32147 3.33532 3.34679 Beta virt. eigenvalues -- 3.38568 3.39971 3.40534 3.42485 3.42864 Beta virt. eigenvalues -- 3.44009 3.45273 3.47394 3.47607 3.49299 Beta virt. eigenvalues -- 3.49636 3.50471 3.51804 3.52751 3.53889 Beta virt. eigenvalues -- 3.55121 3.55809 3.58074 3.60176 3.60901 Beta virt. eigenvalues -- 3.61796 3.63552 3.64462 3.66565 3.67652 Beta virt. eigenvalues -- 3.68485 3.70552 3.71916 3.73534 3.74251 Beta virt. eigenvalues -- 3.75133 3.77096 3.77681 3.79145 3.79881 Beta virt. eigenvalues -- 3.80562 3.81198 3.83253 3.84162 3.85551 Beta virt. eigenvalues -- 3.86861 3.87486 3.88954 3.92083 3.93467 Beta virt. eigenvalues -- 3.94678 3.95777 3.97127 3.99435 4.00122 Beta virt. eigenvalues -- 4.01291 4.02262 4.04377 4.05413 4.05540 Beta virt. eigenvalues -- 4.06810 4.08816 4.09628 4.10992 4.13010 Beta virt. eigenvalues -- 4.13150 4.14321 4.15145 4.16092 4.17941 Beta virt. eigenvalues -- 4.20204 4.21293 4.22573 4.24340 4.25326 Beta virt. eigenvalues -- 4.26767 4.29096 4.29798 4.31227 4.33554 Beta virt. eigenvalues -- 4.34936 4.38915 4.39548 4.41582 4.42015 Beta virt. eigenvalues -- 4.44187 4.44971 4.46526 4.48323 4.48819 Beta virt. eigenvalues -- 4.49503 4.52991 4.54016 4.54899 4.55938 Beta virt. eigenvalues -- 4.57492 4.60362 4.61649 4.62299 4.64601 Beta virt. eigenvalues -- 4.65611 4.66631 4.67497 4.68055 4.70703 Beta virt. eigenvalues -- 4.72216 4.73558 4.75492 4.78396 4.79677 Beta virt. eigenvalues -- 4.80793 4.83358 4.85474 4.88538 4.88981 Beta virt. eigenvalues -- 4.92036 4.92948 4.94149 4.96222 4.97933 Beta virt. eigenvalues -- 4.99146 5.01253 5.01898 5.03683 5.04939 Beta virt. eigenvalues -- 5.05917 5.07174 5.07458 5.10800 5.12229 Beta virt. eigenvalues -- 5.12770 5.16618 5.17189 5.18557 5.19283 Beta virt. eigenvalues -- 5.21645 5.22668 5.24089 5.25409 5.27075 Beta virt. eigenvalues -- 5.29109 5.31037 5.32537 5.35225 5.36299 Beta virt. eigenvalues -- 5.37977 5.39911 5.42094 5.43280 5.44617 Beta virt. eigenvalues -- 5.46371 5.50100 5.54285 5.54842 5.56142 Beta virt. eigenvalues -- 5.57491 5.62028 5.65085 5.66737 5.68254 Beta virt. eigenvalues -- 5.71921 5.77380 5.79093 5.83751 5.86752 Beta virt. eigenvalues -- 5.89838 5.91983 5.93934 5.97018 5.99264 Beta virt. eigenvalues -- 6.00156 6.00593 6.02826 6.05065 6.09991 Beta virt. eigenvalues -- 6.11021 6.17306 6.26077 6.28093 6.29063 Beta virt. eigenvalues -- 6.30676 6.35380 6.40269 6.42083 6.45982 Beta virt. eigenvalues -- 6.46278 6.50043 6.52145 6.53023 6.54823 Beta virt. eigenvalues -- 6.56226 6.59620 6.61313 6.64259 6.66126 Beta virt. eigenvalues -- 6.66954 6.68680 6.71428 6.72511 6.74457 Beta virt. eigenvalues -- 6.82092 6.82375 6.85393 6.91180 6.93893 Beta virt. eigenvalues -- 6.95479 6.97874 7.00269 7.01412 7.03648 Beta virt. eigenvalues -- 7.07520 7.10301 7.12161 7.14032 7.17916 Beta virt. eigenvalues -- 7.21767 7.26888 7.28700 7.31785 7.33882 Beta virt. eigenvalues -- 7.43990 7.45605 7.48612 7.52726 7.67997 Beta virt. eigenvalues -- 7.74648 7.81991 7.86997 7.97368 8.25874 Beta virt. eigenvalues -- 8.38916 8.42207 13.72087 15.37198 15.47661 Beta virt. eigenvalues -- 15.61105 17.28009 17.69509 17.71285 18.35337 Beta virt. eigenvalues -- 19.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409953 0.312581 -0.025882 -0.023845 0.030532 0.003354 2 C 0.312581 6.161090 0.390336 0.521967 -0.395428 -0.156838 3 H -0.025882 0.390336 0.407030 0.000738 -0.030137 0.006449 4 H -0.023845 0.521967 0.000738 0.430278 -0.103559 -0.051382 5 C 0.030532 -0.395428 -0.030137 -0.103559 6.614825 0.358925 6 H 0.003354 -0.156838 0.006449 -0.051382 0.358925 0.720507 7 C -0.034702 0.174460 -0.009540 0.032653 -0.392662 -0.163770 8 H 0.010528 -0.041823 -0.042111 -0.002832 -0.202309 -0.003004 9 C -0.001480 -0.005552 0.005677 0.011232 0.016629 -0.056802 10 H -0.000427 0.004679 0.002316 0.000553 0.020453 -0.000727 11 H -0.011091 -0.011946 0.005381 -0.001915 0.036411 0.012719 12 C 0.006896 0.010794 -0.004419 -0.002644 -0.114871 -0.001566 13 H 0.002201 0.000727 0.000207 -0.002173 -0.008506 -0.006955 14 H 0.000963 0.003723 0.000007 -0.000272 -0.007589 -0.002219 15 H -0.000410 -0.002034 -0.000864 0.000020 -0.001585 -0.000339 16 O -0.005358 0.084084 0.011876 0.007454 -0.459049 -0.005244 17 O 0.005344 0.003610 0.006719 0.003115 -0.081472 -0.008857 18 H -0.001274 0.005545 0.000998 0.000828 0.038215 0.003128 19 O 0.002021 0.009981 0.006867 -0.003830 0.083255 0.081486 20 O 0.000226 -0.005805 -0.001985 0.000902 0.051605 -0.015298 7 8 9 10 11 12 1 H -0.034702 0.010528 -0.001480 -0.000427 -0.011091 0.006896 2 C 0.174460 -0.041823 -0.005552 0.004679 -0.011946 0.010794 3 H -0.009540 -0.042111 0.005677 0.002316 0.005381 -0.004419 4 H 0.032653 -0.002832 0.011232 0.000553 -0.001915 -0.002644 5 C -0.392662 -0.202309 0.016629 0.020453 0.036411 -0.114871 6 H -0.163770 -0.003004 -0.056802 -0.000727 0.012719 -0.001566 7 C 5.888596 0.381139 -0.086344 -0.172504 -0.027721 0.079984 8 H 0.381139 0.964077 -0.307408 -0.096572 -0.011815 0.037130 9 C -0.086344 -0.307408 5.958079 0.497647 0.445364 -0.040273 10 H -0.172504 -0.096572 0.497647 0.691707 -0.024469 -0.150476 11 H -0.027721 -0.011815 0.445364 -0.024469 0.464481 -0.019194 12 C 0.079984 0.037130 -0.040273 -0.150476 -0.019194 5.926590 13 H -0.011383 0.003510 0.015843 0.010546 -0.007162 0.298946 14 H -0.018353 0.003623 0.025855 -0.006945 0.006367 0.375727 15 H 0.008202 0.003993 -0.070155 -0.035807 -0.016143 0.504064 16 O 0.068632 0.067305 -0.012503 0.000691 -0.002599 0.008047 17 O 0.012199 -0.070670 0.019339 0.001898 0.002183 -0.000586 18 H 0.009544 -0.018488 -0.003917 0.000373 0.000477 0.000283 19 O -0.190168 -0.080958 0.032569 0.023049 -0.011144 -0.003385 20 O -0.142069 0.028357 0.007935 -0.014787 0.002582 -0.002299 13 14 15 16 17 18 1 H 0.002201 0.000963 -0.000410 -0.005358 0.005344 -0.001274 2 C 0.000727 0.003723 -0.002034 0.084084 0.003610 0.005545 3 H 0.000207 0.000007 -0.000864 0.011876 0.006719 0.000998 4 H -0.002173 -0.000272 0.000020 0.007454 0.003115 0.000828 5 C -0.008506 -0.007589 -0.001585 -0.459049 -0.081472 0.038215 6 H -0.006955 -0.002219 -0.000339 -0.005244 -0.008857 0.003128 7 C -0.011383 -0.018353 0.008202 0.068632 0.012199 0.009544 8 H 0.003510 0.003623 0.003993 0.067305 -0.070670 -0.018488 9 C 0.015843 0.025855 -0.070155 -0.012503 0.019339 -0.003917 10 H 0.010546 -0.006945 -0.035807 0.000691 0.001898 0.000373 11 H -0.007162 0.006367 -0.016143 -0.002599 0.002183 0.000477 12 C 0.298946 0.375727 0.504064 0.008047 -0.000586 0.000283 13 H 0.420107 0.006811 -0.026248 0.000011 -0.000373 -0.000146 14 H 0.006811 0.347594 -0.015628 0.001361 -0.000264 -0.000166 15 H -0.026248 -0.015628 0.462543 0.000276 -0.000007 -0.000030 16 O 0.000011 0.001361 0.000276 8.945906 -0.207058 0.023293 17 O -0.000373 -0.000264 -0.000007 -0.207058 8.535875 0.171401 18 H -0.000146 -0.000166 -0.000030 0.023293 0.171401 0.540547 19 O 0.000991 0.005459 -0.001597 -0.007104 0.008862 -0.006471 20 O -0.000976 -0.000321 -0.001098 -0.022988 -0.000045 -0.008486 19 20 1 H 0.002021 0.000226 2 C 0.009981 -0.005805 3 H 0.006867 -0.001985 4 H -0.003830 0.000902 5 C 0.083255 0.051605 6 H 0.081486 -0.015298 7 C -0.190168 -0.142069 8 H -0.080958 0.028357 9 C 0.032569 0.007935 10 H 0.023049 -0.014787 11 H -0.011144 0.002582 12 C -0.003385 -0.002299 13 H 0.000991 -0.000976 14 H 0.005459 -0.000321 15 H -0.001597 -0.001098 16 O -0.007104 -0.022988 17 O 0.008862 -0.000045 18 H -0.006471 -0.008486 19 O 8.647785 -0.303430 20 O -0.303430 8.822182 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000489 0.000881 0.000163 -0.000724 -0.002859 0.000195 2 C 0.000881 -0.009593 -0.000277 -0.001142 0.044199 -0.005226 3 H 0.000163 -0.000277 0.000751 -0.001552 -0.005774 0.003114 4 H -0.000724 -0.001142 -0.001552 0.005526 0.012132 -0.009151 5 C -0.002859 0.044199 -0.005774 0.012132 -0.034544 -0.072499 6 H 0.000195 -0.005226 0.003114 -0.009151 -0.072499 0.086244 7 C 0.001230 -0.014452 0.001963 -0.003697 0.067120 -0.008293 8 H -0.000530 -0.011725 0.002866 -0.002380 0.007016 0.020707 9 C 0.000797 0.001130 -0.000686 0.001103 0.010833 -0.020150 10 H 0.000464 0.000239 -0.000498 0.000406 0.002091 -0.008332 11 H -0.000013 0.003341 -0.000090 -0.000133 -0.011809 0.003120 12 C -0.000292 -0.003873 0.000576 -0.000723 0.011546 0.007163 13 H 0.000100 0.000293 -0.000137 0.000352 0.002323 -0.004940 14 H 0.000058 -0.000344 0.000016 -0.000041 0.001774 -0.000546 15 H -0.000230 -0.000422 -0.000001 -0.000045 0.000606 0.001376 16 O -0.000071 0.000359 -0.000863 0.001710 0.003079 -0.002353 17 O 0.000113 0.000273 0.000316 -0.000587 -0.006119 0.002153 18 H -0.000012 0.000637 0.000004 0.000100 -0.000956 -0.000193 19 O 0.000093 0.000872 0.000110 -0.000459 -0.035618 0.026988 20 O -0.000097 0.000611 -0.000112 0.000425 0.011810 -0.013060 7 8 9 10 11 12 1 H 0.001230 -0.000530 0.000797 0.000464 -0.000013 -0.000292 2 C -0.014452 -0.011725 0.001130 0.000239 0.003341 -0.003873 3 H 0.001963 0.002866 -0.000686 -0.000498 -0.000090 0.000576 4 H -0.003697 -0.002380 0.001103 0.000406 -0.000133 -0.000723 5 C 0.067120 0.007016 0.010833 0.002091 -0.011809 0.011546 6 H -0.008293 0.020707 -0.020150 -0.008332 0.003120 0.007163 7 C 0.049482 0.009403 -0.052848 -0.067840 0.019455 -0.003629 8 H 0.009403 0.061481 -0.047876 -0.022502 0.009456 -0.001938 9 C -0.052848 -0.047876 0.070056 0.042434 -0.017148 -0.003096 10 H -0.067840 -0.022502 0.042434 0.051504 -0.016086 0.003645 11 H 0.019455 0.009456 -0.017148 -0.016086 0.000966 0.008094 12 C -0.003629 -0.001938 -0.003096 0.003645 0.008094 -0.015814 13 H -0.001537 -0.001339 0.004103 0.002218 -0.001499 -0.000155 14 H -0.003434 -0.000401 0.000308 0.002039 -0.000320 -0.000976 15 H 0.004624 0.000401 -0.001200 -0.005332 0.003612 -0.002029 16 O -0.004161 -0.003437 0.002087 0.000608 -0.000129 -0.000383 17 O 0.002090 0.002246 -0.000726 -0.000175 0.000009 0.000121 18 H 0.000879 0.000566 -0.000283 -0.000114 -0.000057 0.000057 19 O -0.037548 -0.021453 0.027188 0.023666 -0.002029 -0.000002 20 O 0.012661 0.007511 -0.008803 -0.003149 0.000338 0.000435 13 14 15 16 17 18 1 H 0.000100 0.000058 -0.000230 -0.000071 0.000113 -0.000012 2 C 0.000293 -0.000344 -0.000422 0.000359 0.000273 0.000637 3 H -0.000137 0.000016 -0.000001 -0.000863 0.000316 0.000004 4 H 0.000352 -0.000041 -0.000045 0.001710 -0.000587 0.000100 5 C 0.002323 0.001774 0.000606 0.003079 -0.006119 -0.000956 6 H -0.004940 -0.000546 0.001376 -0.002353 0.002153 -0.000193 7 C -0.001537 -0.003434 0.004624 -0.004161 0.002090 0.000879 8 H -0.001339 -0.000401 0.000401 -0.003437 0.002246 0.000566 9 C 0.004103 0.000308 -0.001200 0.002087 -0.000726 -0.000283 10 H 0.002218 0.002039 -0.005332 0.000608 -0.000175 -0.000114 11 H -0.001499 -0.000320 0.003612 -0.000129 0.000009 -0.000057 12 C -0.000155 -0.000976 -0.002029 -0.000383 0.000121 0.000057 13 H 0.000703 0.000133 -0.000517 0.000097 -0.000030 -0.000004 14 H 0.000133 0.003116 -0.001150 -0.000029 0.000039 0.000010 15 H -0.000517 -0.001150 0.001251 -0.000050 0.000000 0.000013 16 O 0.000097 -0.000029 -0.000050 0.007722 -0.000224 -0.000129 17 O -0.000030 0.000039 0.000000 -0.000224 0.000143 -0.000293 18 H -0.000004 0.000010 0.000013 -0.000129 -0.000293 0.000164 19 O -0.000651 -0.000045 -0.001096 0.002489 0.000720 -0.000595 20 O 0.000236 0.000311 0.000026 -0.001093 -0.001902 -0.001278 19 20 1 H 0.000093 -0.000097 2 C 0.000872 0.000611 3 H 0.000110 -0.000112 4 H -0.000459 0.000425 5 C -0.035618 0.011810 6 H 0.026988 -0.013060 7 C -0.037548 0.012661 8 H -0.021453 0.007511 9 C 0.027188 -0.008803 10 H 0.023666 -0.003149 11 H -0.002029 0.000338 12 C -0.000002 0.000435 13 H -0.000651 0.000236 14 H -0.000045 0.000311 15 H -0.001096 0.000026 16 O 0.002489 -0.001093 17 O 0.000720 -0.001902 18 H -0.000595 -0.001278 19 O 0.474811 -0.158651 20 O -0.158651 0.845912 Mulliken charges and spin densities: 1 2 1 H 0.319870 -0.000247 2 C -1.064150 0.005781 3 H 0.270337 -0.000111 4 H 0.182711 0.001120 5 C 0.546315 0.004351 6 H 0.286433 0.006316 7 C 0.593808 -0.028532 8 H 0.378328 0.008071 9 C -0.451737 0.007222 10 H 0.248804 0.005284 11 H 0.169233 -0.000923 12 C -0.908747 -0.001272 13 H 0.304024 -0.000251 14 H 0.274266 0.000519 15 H 0.192845 -0.000163 16 O -0.497033 0.005229 17 O -0.401212 -0.001832 18 H 0.244345 -0.001483 19 O -0.294237 0.298790 20 O -0.394203 0.692133 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.291232 0.006543 5 C 0.832748 0.010667 7 C 0.972136 -0.020462 9 C -0.033700 0.011583 12 C -0.137613 -0.001167 16 O -0.497033 0.005229 17 O -0.156867 -0.003315 19 O -0.294237 0.298790 20 O -0.394203 0.692133 Electronic spatial extent (au): = 1283.7250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2064 Y= 1.5861 Z= 1.3426 Tot= 3.8209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9798 YY= -57.4231 ZZ= -53.6997 XY= 2.0773 XZ= -1.2282 YZ= -1.8346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9456 YY= -1.3889 ZZ= 2.3345 XY= 2.0773 XZ= -1.2282 YZ= -1.8346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0639 YYY= 4.0584 ZZZ= -0.2493 XYY= -4.4466 XXY= -12.6380 XXZ= 4.4490 XZZ= -3.5682 YZZ= -4.3394 YYZ= 0.8208 XYZ= 1.4930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -887.5011 YYYY= -584.3168 ZZZZ= -166.1038 XXXY= 25.8493 XXXZ= -0.2375 YYYX= -10.0825 YYYZ= -7.9087 ZZZX= -2.5270 ZZZY= -0.7882 XXYY= -236.1896 XXZZ= -177.4343 YYZZ= -118.9592 XXYZ= -4.3913 YYXZ= 0.6627 ZZXY= 0.8520 N-N= 5.158083173916D+02 E-N=-2.198296250566D+03 KE= 4.950162041337D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.29917 -0.10675 -0.09979 2 C(13) 0.00283 3.17931 1.13446 1.06050 3 H(1) -0.00006 -0.28834 -0.10289 -0.09618 4 H(1) 0.00019 0.83125 0.29661 0.27728 5 C(13) 0.01013 11.38663 4.06303 3.79817 6 H(1) -0.00016 -0.69915 -0.24947 -0.23321 7 C(13) -0.01007 -11.32138 -4.03975 -3.77641 8 H(1) 0.00206 9.22909 3.29317 3.07849 9 C(13) 0.00255 2.87212 1.02484 0.95803 10 H(1) -0.00012 -0.51698 -0.18447 -0.17245 11 H(1) 0.00012 0.55450 0.19786 0.18496 12 C(13) -0.00032 -0.36498 -0.13023 -0.12174 13 H(1) 0.00000 0.00731 0.00261 0.00244 14 H(1) 0.00013 0.56045 0.19998 0.18694 15 H(1) 0.00009 0.42110 0.15026 0.14046 16 O(17) 0.00036 -0.22026 -0.07859 -0.07347 17 O(17) 0.00027 -0.16120 -0.05752 -0.05377 18 H(1) 0.00018 0.81449 0.29063 0.27168 19 O(17) 0.04163 -25.23858 -9.00575 -8.41868 20 O(17) 0.04141 -25.10503 -8.95810 -8.37414 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000954 0.002699 -0.001745 2 Atom -0.004708 0.008153 -0.003445 3 Atom -0.001969 0.002794 -0.000825 4 Atom -0.001382 0.002721 -0.001339 5 Atom -0.008379 0.020369 -0.011990 6 Atom -0.005127 0.005988 -0.000861 7 Atom -0.004517 0.013550 -0.009033 8 Atom -0.008392 0.006109 0.002283 9 Atom 0.004129 0.001915 -0.006044 10 Atom 0.005062 -0.003436 -0.001626 11 Atom -0.000167 0.001268 -0.001101 12 Atom 0.002943 -0.000068 -0.002875 13 Atom 0.000697 0.001026 -0.001723 14 Atom 0.004848 -0.002466 -0.002382 15 Atom 0.002056 -0.000559 -0.001498 16 Atom -0.012404 0.031866 -0.019462 17 Atom 0.000225 0.001029 -0.001254 18 Atom 0.005999 0.001354 -0.007352 19 Atom -0.500505 -0.319106 0.819611 20 Atom -0.812462 -0.617986 1.430448 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001337 0.000264 0.000598 2 Atom -0.000338 -0.000239 0.003784 3 Atom -0.000424 -0.000369 0.001772 4 Atom -0.000568 0.000258 -0.000254 5 Atom -0.012959 0.005440 -0.011678 6 Atom 0.001719 -0.001347 -0.006023 7 Atom 0.003607 0.004910 0.007918 8 Atom 0.002165 0.001383 0.014737 9 Atom 0.010494 0.003659 0.003250 10 Atom 0.003871 0.006256 0.002143 11 Atom 0.002965 0.001680 0.002318 12 Atom 0.004038 -0.000566 -0.000439 13 Atom 0.002764 -0.000855 -0.000935 14 Atom 0.003482 -0.003456 -0.001508 15 Atom 0.001772 -0.000120 -0.000091 16 Atom -0.020594 0.001895 -0.008659 17 Atom -0.003224 -0.000848 0.006185 18 Atom -0.014115 -0.007011 0.006018 19 Atom -0.426028 0.794133 -0.871896 20 Atom -0.790067 1.409939 -1.578719 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.982 -0.350 -0.327 -0.1752 -0.0778 0.9815 1 H(1) Bbb -0.0014 -0.737 -0.263 -0.246 0.9345 -0.3269 0.1409 Bcc 0.0032 1.719 0.613 0.573 0.3099 0.9418 0.1299 Baa -0.0048 -0.644 -0.230 -0.215 0.8624 -0.1212 0.4916 2 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 -0.5055 -0.2597 0.8228 Bcc 0.0093 1.247 0.445 0.416 -0.0280 0.9581 0.2852 Baa -0.0021 -1.111 -0.396 -0.370 0.9429 -0.0382 0.3309 3 H(1) Bbb -0.0015 -0.793 -0.283 -0.265 -0.3190 -0.3893 0.8641 Bcc 0.0036 1.904 0.679 0.635 -0.0958 0.9203 0.3793 Baa -0.0016 -0.872 -0.311 -0.291 0.7797 0.0654 -0.6227 4 H(1) Bbb -0.0012 -0.631 -0.225 -0.210 0.6107 0.1397 0.7794 Bcc 0.0028 1.503 0.536 0.501 -0.1379 0.9880 -0.0690 Baa -0.0162 -2.179 -0.777 -0.727 -0.3658 0.1628 0.9163 5 C(13) Bbb -0.0131 -1.759 -0.628 -0.587 0.8631 0.4278 0.2685 Bcc 0.0293 3.938 1.405 1.314 -0.3483 0.8891 -0.2970 Baa -0.0055 -2.944 -1.050 -0.982 0.9585 0.0060 0.2851 6 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 -0.2465 0.5204 0.8176 Bcc 0.0098 5.232 1.867 1.745 0.1434 0.8539 -0.5002 Baa -0.0132 -1.769 -0.631 -0.590 -0.4160 -0.2062 0.8857 7 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 0.8810 -0.3327 0.3363 Bcc 0.0172 2.306 0.823 0.769 0.2253 0.9202 0.3201 Baa -0.0107 -5.728 -2.044 -1.911 0.1802 -0.6607 0.7287 8 H(1) Bbb -0.0086 -4.564 -1.629 -1.522 0.9794 0.0517 -0.1953 Bcc 0.0193 10.292 3.673 3.433 0.0914 0.7489 0.6564 Baa -0.0075 -1.011 -0.361 -0.337 -0.6816 0.7262 0.0895 9 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 -0.1083 -0.2211 0.9692 Bcc 0.0147 1.976 0.705 0.659 0.7237 0.6509 0.2293 Baa -0.0054 -2.889 -1.031 -0.964 -0.5620 0.2436 0.7904 10 H(1) Bbb -0.0048 -2.576 -0.919 -0.859 -0.1247 0.9198 -0.3721 Bcc 0.0102 5.464 1.950 1.823 0.8177 0.3077 0.4866 Baa -0.0026 -1.378 -0.492 -0.459 -0.4548 0.6896 -0.5636 11 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 -0.6974 0.1178 0.7070 Bcc 0.0050 2.643 0.943 0.882 0.5539 0.7145 0.4273 Baa -0.0030 -0.396 -0.141 -0.132 -0.1800 0.3896 0.9032 12 C(13) Bbb -0.0029 -0.383 -0.137 -0.128 -0.5457 0.7244 -0.4212 Bcc 0.0058 0.779 0.278 0.260 0.8184 0.5687 -0.0822 Baa -0.0020 -1.073 -0.383 -0.358 0.0188 0.2786 0.9602 13 H(1) Bbb -0.0019 -1.016 -0.362 -0.339 0.7434 -0.6461 0.1729 Bcc 0.0039 2.089 0.745 0.697 0.6686 0.7105 -0.2193 Baa -0.0039 -2.103 -0.750 -0.701 -0.1012 0.8178 0.5666 14 H(1) Bbb -0.0037 -1.982 -0.707 -0.661 0.4863 -0.4561 0.7453 Bcc 0.0077 4.085 1.458 1.363 0.8679 0.3510 -0.3515 Baa -0.0015 -0.808 -0.288 -0.270 -0.1569 0.3779 0.9124 15 H(1) Bbb -0.0014 -0.769 -0.274 -0.257 -0.4238 0.8087 -0.4079 Bcc 0.0030 1.577 0.563 0.526 0.8921 0.4507 -0.0333 Baa -0.0220 1.593 0.568 0.531 0.5938 0.3439 0.7274 16 O(17) Bbb -0.0192 1.391 0.496 0.464 0.7199 0.1765 -0.6712 Bcc 0.0412 -2.983 -1.064 -0.995 -0.3592 0.9223 -0.1428 Baa -0.0067 0.486 0.174 0.162 -0.2203 -0.6628 0.7157 17 O(17) Bbb -0.0007 0.054 0.019 0.018 0.8934 0.1573 0.4207 Bcc 0.0075 -0.540 -0.193 -0.180 -0.3914 0.7321 0.5575 Baa -0.0106 -5.676 -2.025 -1.893 0.5970 0.7852 -0.1643 18 H(1) Bbb -0.0104 -5.525 -1.972 -1.843 0.3445 -0.0660 0.9365 Bcc 0.0210 11.201 3.997 3.736 0.7245 -0.6157 -0.3099 Baa -0.8754 63.344 22.603 21.129 0.9227 0.1501 -0.3551 19 O(17) Bbb -0.7910 57.234 20.422 19.091 0.0340 0.8858 0.4628 Bcc 1.6664 -120.578 -43.025 -40.221 0.3840 -0.4391 0.8122 Baa -1.5121 109.411 39.041 36.496 0.8113 0.5794 -0.0779 20 O(17) Bbb -1.4652 106.021 37.831 35.365 -0.4335 0.6856 0.5849 Bcc 2.9773 -215.432 -76.871 -71.860 0.3923 -0.4407 0.8074 --------------------------------------------------------------------------------- 1\1\GINC-NODE229\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.7241793 233,2.5418296014,0.2634243028\C,-0.2909706592,2.1519178886,0.198574806 8\H,-0.7235571167,2.1299519723,1.1977845984\H,-0.8804674691,2.82818354 36,-0.4170328644\C,-0.3049781675,0.7676148806,-0.4299672246\H,0.190695 0101,0.7902715009,-1.4027408712\C,0.3899529949,-0.2673373762,0.4590680 884\H,-0.1553240873,-0.3649513103,1.3970245423\C,1.8613069167,0.004750 1246,0.7349863224\H,2.245882601,-0.8444590469,1.3012753432\H,1.9182929 529,0.8660335636,1.4016087122\C,2.724357851,0.2363621231,-0.5006916785 \H,2.4541050937,1.1573086711,-1.0179046542\H,2.6328297456,-0.587574134 5,-1.2076308255\H,3.7723248058,0.3175414574,-0.2163610839\O,-1.6109623 473,0.3595801524,-0.7946566826\O,-2.4061880221,0.2065178868,0.37601573 03\H,-2.3253670774,-0.7482831023,0.5142327637\O,0.3275670454,-1.572192 4652,-0.1823243659\O,-0.7979993937,-2.1875369311,0.03178904\\Version=E M64L-G09RevD.01\State=2-A\HF=-497.8648543\S2=0.754609\S2-1=0.\S2A=0.75 0014\RMSD=5.302e-09\RMSF=1.144e-05\Dipole=1.2453862,0.6559703,0.527684 8\Quadrupole=-0.7533106,-1.0062273,1.7595379,1.546699,-0.921891,-1.336 44\PG=C01 [X(C5H11O4)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 3 days 21 hours 56 minutes 35.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:20:46 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: "23-hp-ss-r027.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.7241793233,2.5418296014,0.2634243028 C,0,-0.2909706592,2.1519178886,0.1985748068 H,0,-0.7235571167,2.1299519723,1.1977845984 H,0,-0.8804674691,2.8281835436,-0.4170328644 C,0,-0.3049781675,0.7676148806,-0.4299672246 H,0,0.1906950101,0.7902715009,-1.4027408712 C,0,0.3899529949,-0.2673373762,0.4590680884 H,0,-0.1553240873,-0.3649513103,1.3970245423 C,0,1.8613069167,0.0047501246,0.7349863224 H,0,2.245882601,-0.8444590469,1.3012753432 H,0,1.9182929529,0.8660335636,1.4016087122 C,0,2.724357851,0.2363621231,-0.5006916785 H,0,2.4541050937,1.1573086711,-1.0179046542 H,0,2.6328297456,-0.5875741345,-1.2076308255 H,0,3.7723248058,0.3175414574,-0.2163610839 O,0,-1.6109623473,0.3595801524,-0.7946566826 O,0,-2.4061880221,0.2065178868,0.3760157303 H,0,-2.3253670774,-0.7482831023,0.5142327637 O,0,0.3275670454,-1.5721924652,-0.1823243659 O,0,-0.7979993937,-2.1875369311,0.03178904 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5204 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.092 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5312 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.416 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5215 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4553 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5249 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4235 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9681 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3005 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8291 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.427 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.0436 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4483 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9334 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.088 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.1938 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.7903 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.1689 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.9803 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.2559 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.923 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.4712 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.044 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.3109 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.1171 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.1219 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.3626 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.21 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6135 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 115.3099 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2054 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.8403 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2293 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.8646 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.3079 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.1468 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.0691 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.4252 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8584 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.5372 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.1847 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.8782 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -55.0871 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.262 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -167.077 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.2465 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -54.8974 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 71.7636 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 64.3539 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -174.297 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -47.636 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 63.2891 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -61.3117 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) 179.1364 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -174.6626 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 60.7367 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -58.8153 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -63.5053 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 171.8939 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 52.3419 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -65.4132 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 177.1252 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 61.1762 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -175.2673 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 70.8497 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -52.6165 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 60.4711 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -53.412 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -176.8781 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -54.0955 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -167.9785 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 68.5553 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -83.0004 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 34.9658 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 152.2238 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 66.5486 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -54.465 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -174.0502 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -172.2143 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 66.772 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -52.8132 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -55.5244 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -176.5381 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 63.8767 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -96.8912 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 0.724179 2.541830 0.263424 2 6 0 -0.290971 2.151918 0.198575 3 1 0 -0.723557 2.129952 1.197785 4 1 0 -0.880467 2.828184 -0.417033 5 6 0 -0.304978 0.767615 -0.429967 6 1 0 0.190695 0.790272 -1.402741 7 6 0 0.389953 -0.267337 0.459068 8 1 0 -0.155324 -0.364951 1.397025 9 6 0 1.861307 0.004750 0.734986 10 1 0 2.245883 -0.844459 1.301275 11 1 0 1.918293 0.866034 1.401609 12 6 0 2.724358 0.236362 -0.500692 13 1 0 2.454105 1.157309 -1.017905 14 1 0 2.632830 -0.587574 -1.207631 15 1 0 3.772325 0.317541 -0.216361 16 8 0 -1.610962 0.359580 -0.794657 17 8 0 -2.406188 0.206518 0.376016 18 1 0 -2.325367 -0.748283 0.514233 19 8 0 0.327567 -1.572192 -0.182324 20 8 0 -0.797999 -2.187537 0.031789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089388 0.000000 3 H 1.771613 1.089052 0.000000 4 H 1.766327 1.088032 1.766291 0.000000 5 C 2.165132 1.520380 2.163503 2.139462 0.000000 6 H 2.475615 2.156454 3.064855 2.504415 1.092014 7 C 2.835737 2.526719 2.744559 3.458868 1.531156 8 H 3.241597 2.790934 2.566540 3.743360 2.154763 9 C 2.819965 3.087129 3.378193 4.100762 2.575242 10 H 3.854824 4.077971 4.204213 5.120054 3.478918 11 H 2.351524 2.825179 2.935712 3.871763 2.882237 12 C 3.146390 3.640128 4.284696 4.440642 3.076379 13 H 2.559560 3.162991 3.994102 3.777862 2.847819 14 H 3.949698 4.246274 4.943309 4.963437 3.327463 15 H 3.803793 4.477441 5.049514 5.290753 4.107626 16 O 3.366695 2.437491 2.809186 2.601966 1.416010 17 O 3.907116 2.879273 2.684427 3.135264 2.319379 18 H 4.493048 3.556624 3.364116 3.968136 2.696559 19 O 4.157063 3.794295 4.088452 4.569217 2.436419 20 O 4.973690 4.372158 4.472784 5.036437 3.031371 6 7 8 9 10 6 H 0.000000 7 C 2.150482 0.000000 8 H 3.048435 1.089320 0.000000 9 C 2.824512 1.521527 2.154478 0.000000 10 H 3.769329 2.118220 2.450488 1.090751 0.000000 11 H 3.294649 2.123378 2.411479 1.090615 1.744467 12 C 2.745898 2.573771 3.500782 1.524927 2.155040 13 H 2.325046 2.910634 3.867593 2.180006 3.070672 14 H 2.810791 2.812638 3.821988 2.172523 2.551534 15 H 3.802505 3.498389 4.300609 2.157519 2.446118 16 O 1.949674 2.443054 2.728973 3.810822 4.551691 17 O 3.201335 2.837224 2.536814 4.287317 4.858232 18 H 3.517457 2.758136 2.373889 4.259581 4.639505 19 O 2.662590 1.455309 2.045717 2.383394 2.531916 20 O 3.450034 2.298035 2.366161 3.517459 3.560993 11 12 13 14 15 11 H 0.000000 12 C 2.159855 0.000000 13 H 2.495192 1.090270 0.000000 14 H 3.071102 1.089500 1.764243 0.000000 15 H 2.521131 1.088884 1.756526 1.760767 0.000000 16 O 4.187567 4.347022 4.148612 4.367771 5.414423 17 O 4.493099 5.204998 5.144849 5.341369 6.207838 18 H 4.626241 5.243979 5.368620 5.251129 6.233105 19 O 3.314242 3.019409 3.559569 2.708314 3.929200 20 O 4.310330 4.308808 4.781844 3.983294 5.217745 16 17 18 19 20 16 O 0.000000 17 O 1.423477 0.000000 18 H 1.857667 0.968133 0.000000 19 O 2.804388 3.308923 2.863927 0.000000 20 O 2.798522 2.904524 2.153382 1.300536 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 0.773382 2.524686 0.291485 2 6 0 -0.249748 2.155978 0.228044 3 1 0 -0.676561 2.129501 1.229624 4 1 0 -0.829347 2.851900 -0.374925 5 6 0 -0.295314 0.780616 -0.418376 6 1 0 0.194747 0.806177 -1.393917 7 6 0 0.384189 -0.279589 0.452646 8 1 0 -0.157179 -0.378640 1.392714 9 6 0 1.862357 -0.040544 0.722686 10 1 0 2.233315 -0.904626 1.275397 11 1 0 1.940655 0.810591 1.400094 12 6 0 2.722289 0.190047 -0.515355 13 1 0 2.467366 1.122921 -1.018791 14 1 0 2.609958 -0.622532 -1.232369 15 1 0 3.773393 0.246569 -0.236688 16 8 0 -1.611414 0.403532 -0.780004 17 8 0 -2.402361 0.250972 0.393629 18 1 0 -2.339826 -0.706986 0.518877 19 8 0 0.291767 -1.574393 -0.205279 20 8 0 -0.844561 -2.169937 0.007983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0550665 1.3912998 0.9538005 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8215366078 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.8083173916 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r027.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) = -497.864854305 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 0.83397503D+02 **** Warning!!: The largest beta MO coefficient is 0.78789245D+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= 6.44D+01 1.52D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D+01 4.38D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.59D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-02 1.48D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-04 1.72D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-06 9.39D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-08 1.07D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-10 1.13D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-12 9.38D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.76D-14 1.25D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.91D-15 3.60D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.80D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 82.13 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 -- -19.38257 -19.33338 -19.31545 -19.30430 -10.36371 Alpha occ. eigenvalues -- -10.35878 -10.31045 -10.29205 -10.28937 -1.31843 Alpha occ. eigenvalues -- -1.23772 -1.02901 -0.99631 -0.90015 -0.85873 Alpha occ. eigenvalues -- -0.79574 -0.74425 -0.68892 -0.64220 -0.62850 Alpha occ. eigenvalues -- -0.61510 -0.58840 -0.57277 -0.54571 -0.54043 Alpha occ. eigenvalues -- -0.52554 -0.50820 -0.49503 -0.48514 -0.47033 Alpha occ. eigenvalues -- -0.45506 -0.44909 -0.43155 -0.38728 -0.38460 Alpha occ. eigenvalues -- -0.37381 -0.35471 Alpha virt. eigenvalues -- 0.02618 0.03352 0.03700 0.04321 0.05430 Alpha virt. eigenvalues -- 0.05542 0.05838 0.06195 0.06661 0.07870 Alpha virt. eigenvalues -- 0.08445 0.09772 0.10278 0.10597 0.11186 Alpha virt. eigenvalues -- 0.11459 0.11767 0.12059 0.12429 0.12915 Alpha virt. eigenvalues -- 0.13898 0.13976 0.14384 0.14683 0.15026 Alpha virt. eigenvalues -- 0.15454 0.15743 0.16311 0.16891 0.17531 Alpha virt. eigenvalues -- 0.18117 0.18752 0.19236 0.19396 0.20639 Alpha virt. eigenvalues -- 0.20994 0.21547 0.22039 0.22450 0.22941 Alpha virt. eigenvalues -- 0.23763 0.24270 0.24495 0.24784 0.25508 Alpha virt. eigenvalues -- 0.26090 0.26576 0.27099 0.27234 0.28361 Alpha virt. eigenvalues -- 0.28916 0.29477 0.29894 0.30182 0.30564 Alpha virt. eigenvalues -- 0.31266 0.31346 0.31672 0.32447 0.32634 Alpha virt. eigenvalues -- 0.33298 0.34057 0.34376 0.34977 0.35749 Alpha virt. eigenvalues -- 0.36205 0.36576 0.37121 0.37259 0.37812 Alpha virt. eigenvalues -- 0.37961 0.38840 0.39137 0.39377 0.39716 Alpha virt. eigenvalues -- 0.40291 0.40683 0.41669 0.41727 0.42260 Alpha virt. eigenvalues -- 0.42942 0.43695 0.44258 0.44426 0.45616 Alpha virt. eigenvalues -- 0.46305 0.46619 0.47190 0.47500 0.48046 Alpha virt. eigenvalues -- 0.48189 0.49546 0.49738 0.50057 0.50709 Alpha virt. eigenvalues -- 0.51048 0.51456 0.52496 0.53148 0.53600 Alpha virt. eigenvalues -- 0.54147 0.54731 0.55096 0.55391 0.55557 Alpha virt. eigenvalues -- 0.56311 0.57101 0.57706 0.58454 0.59285 Alpha virt. eigenvalues -- 0.59663 0.60099 0.60790 0.61138 0.61402 Alpha virt. eigenvalues -- 0.61601 0.62382 0.62983 0.63884 0.65338 Alpha virt. eigenvalues -- 0.65732 0.66375 0.67316 0.68273 0.68541 Alpha virt. eigenvalues -- 0.69615 0.70672 0.71642 0.72938 0.73103 Alpha virt. eigenvalues -- 0.73461 0.73680 0.74510 0.75941 0.76551 Alpha virt. eigenvalues -- 0.76640 0.77976 0.78456 0.79524 0.80160 Alpha virt. eigenvalues -- 0.81157 0.81300 0.82279 0.82870 0.83255 Alpha virt. eigenvalues -- 0.84197 0.84935 0.85606 0.86190 0.86469 Alpha virt. eigenvalues -- 0.86845 0.87455 0.88024 0.88125 0.88691 Alpha virt. eigenvalues -- 0.89721 0.90040 0.90788 0.91508 0.91670 Alpha virt. eigenvalues -- 0.92209 0.93593 0.94326 0.94801 0.95651 Alpha virt. eigenvalues -- 0.96142 0.96461 0.97111 0.97744 0.98952 Alpha virt. eigenvalues -- 0.99876 1.00475 1.01123 1.01231 1.01695 Alpha virt. eigenvalues -- 1.01894 1.02721 1.04188 1.04831 1.05695 Alpha virt. eigenvalues -- 1.06670 1.07258 1.07819 1.08051 1.08954 Alpha virt. eigenvalues -- 1.09449 1.10231 1.11370 1.11946 1.12613 Alpha virt. eigenvalues -- 1.13251 1.13788 1.14183 1.14889 1.15623 Alpha virt. eigenvalues -- 1.15751 1.16810 1.18069 1.19736 1.20155 Alpha virt. eigenvalues -- 1.20567 1.21554 1.21650 1.22083 1.23200 Alpha virt. eigenvalues -- 1.24732 1.24877 1.25967 1.26869 1.27891 Alpha virt. eigenvalues -- 1.27970 1.28846 1.29733 1.30348 1.31333 Alpha virt. eigenvalues -- 1.31912 1.32542 1.33621 1.34807 1.35375 Alpha virt. eigenvalues -- 1.35979 1.37122 1.37492 1.37934 1.39473 Alpha virt. eigenvalues -- 1.40566 1.41341 1.42593 1.42834 1.42978 Alpha virt. eigenvalues -- 1.43613 1.44768 1.45351 1.46062 1.47514 Alpha virt. eigenvalues -- 1.48223 1.48984 1.49551 1.50011 1.51603 Alpha virt. eigenvalues -- 1.51830 1.52095 1.53611 1.53753 1.54623 Alpha virt. eigenvalues -- 1.55723 1.56816 1.57385 1.58381 1.59024 Alpha virt. eigenvalues -- 1.60175 1.60980 1.61440 1.62210 1.63008 Alpha virt. eigenvalues -- 1.63479 1.64407 1.65296 1.65696 1.66992 Alpha virt. eigenvalues -- 1.68001 1.68467 1.69020 1.69669 1.70106 Alpha virt. eigenvalues -- 1.70565 1.71258 1.72233 1.73243 1.73728 Alpha virt. eigenvalues -- 1.74691 1.75934 1.76406 1.77157 1.77957 Alpha virt. eigenvalues -- 1.79282 1.79398 1.80311 1.80705 1.82533 Alpha virt. eigenvalues -- 1.83845 1.85020 1.85418 1.85824 1.86318 Alpha virt. eigenvalues -- 1.87021 1.88240 1.88534 1.89447 1.90587 Alpha virt. eigenvalues -- 1.92347 1.92963 1.94310 1.94802 1.96075 Alpha virt. eigenvalues -- 1.96757 1.97273 1.98900 1.99588 2.00712 Alpha virt. eigenvalues -- 2.01860 2.02770 2.04971 2.05525 2.06464 Alpha virt. eigenvalues -- 2.07291 2.08073 2.09186 2.10205 2.12332 Alpha virt. eigenvalues -- 2.14116 2.14465 2.14480 2.15997 2.16875 Alpha virt. eigenvalues -- 2.17674 2.17874 2.19002 2.19591 2.20353 Alpha virt. eigenvalues -- 2.21540 2.22709 2.23315 2.24139 2.26206 Alpha virt. eigenvalues -- 2.26830 2.27992 2.29548 2.30846 2.31882 Alpha virt. eigenvalues -- 2.32922 2.33462 2.34502 2.34711 2.36614 Alpha virt. eigenvalues -- 2.37075 2.38441 2.39652 2.42836 2.44193 Alpha virt. eigenvalues -- 2.45925 2.46775 2.48131 2.48690 2.50492 Alpha virt. eigenvalues -- 2.51632 2.53586 2.55797 2.56428 2.57496 Alpha virt. eigenvalues -- 2.59029 2.61406 2.63726 2.64591 2.66086 Alpha virt. eigenvalues -- 2.67193 2.69112 2.70102 2.71582 2.76055 Alpha virt. eigenvalues -- 2.77847 2.79135 2.81130 2.83014 2.84088 Alpha virt. eigenvalues -- 2.84687 2.86360 2.91078 2.91986 2.93226 Alpha virt. eigenvalues -- 2.94422 2.97241 2.99080 2.99640 3.00768 Alpha virt. eigenvalues -- 3.03626 3.06310 3.09782 3.12010 3.12445 Alpha virt. eigenvalues -- 3.14940 3.17453 3.18980 3.21004 3.21687 Alpha virt. eigenvalues -- 3.22945 3.23638 3.24558 3.26395 3.27408 Alpha virt. eigenvalues -- 3.29462 3.31874 3.33400 3.34419 3.38152 Alpha virt. eigenvalues -- 3.39735 3.40409 3.42116 3.42808 3.43923 Alpha virt. eigenvalues -- 3.45121 3.47314 3.47568 3.49232 3.49566 Alpha virt. eigenvalues -- 3.50363 3.51722 3.52636 3.53733 3.54933 Alpha virt. eigenvalues -- 3.55753 3.58032 3.60092 3.60853 3.61707 Alpha virt. eigenvalues -- 3.63495 3.64337 3.66441 3.67568 3.68452 Alpha virt. eigenvalues -- 3.70521 3.71860 3.73489 3.74205 3.75093 Alpha virt. eigenvalues -- 3.77038 3.77610 3.79118 3.79843 3.80522 Alpha virt. eigenvalues -- 3.81133 3.83219 3.84120 3.85454 3.86801 Alpha virt. eigenvalues -- 3.87445 3.88873 3.92040 3.93444 3.94616 Alpha virt. eigenvalues -- 3.95628 3.97083 3.99293 4.00065 4.01220 Alpha virt. eigenvalues -- 4.02175 4.04227 4.05304 4.05477 4.06732 Alpha virt. eigenvalues -- 4.08680 4.09574 4.10824 4.12800 4.13080 Alpha virt. eigenvalues -- 4.14242 4.14944 4.15942 4.17843 4.20095 Alpha virt. eigenvalues -- 4.21223 4.22505 4.24274 4.25247 4.26636 Alpha virt. eigenvalues -- 4.29000 4.29709 4.31067 4.33381 4.34775 Alpha virt. eigenvalues -- 4.38744 4.39432 4.41395 4.41727 4.43949 Alpha virt. eigenvalues -- 4.44658 4.46432 4.47487 4.48328 4.49075 Alpha virt. eigenvalues -- 4.52723 4.53118 4.54576 4.55899 4.57430 Alpha virt. eigenvalues -- 4.60266 4.61466 4.62233 4.64334 4.65510 Alpha virt. eigenvalues -- 4.66562 4.67343 4.67833 4.70612 4.72059 Alpha virt. eigenvalues -- 4.73488 4.74558 4.78239 4.79448 4.80495 Alpha virt. eigenvalues -- 4.83019 4.85283 4.88327 4.88469 4.91894 Alpha virt. eigenvalues -- 4.92613 4.94002 4.96169 4.97649 4.99061 Alpha virt. eigenvalues -- 5.01135 5.01820 5.03628 5.04874 5.05799 Alpha virt. eigenvalues -- 5.07125 5.07378 5.10750 5.12097 5.12685 Alpha virt. eigenvalues -- 5.16548 5.17106 5.18406 5.19158 5.21603 Alpha virt. eigenvalues -- 5.22561 5.24052 5.25358 5.27005 5.29077 Alpha virt. eigenvalues -- 5.30975 5.32468 5.35166 5.36218 5.37775 Alpha virt. eigenvalues -- 5.39860 5.42027 5.43254 5.44555 5.46270 Alpha virt. eigenvalues -- 5.50057 5.54244 5.54740 5.56095 5.57349 Alpha virt. eigenvalues -- 5.61927 5.65039 5.66686 5.68172 5.71845 Alpha virt. eigenvalues -- 5.76858 5.79062 5.83466 5.86257 5.89768 Alpha virt. eigenvalues -- 5.91799 5.92760 5.96356 5.99013 5.99960 Alpha virt. eigenvalues -- 6.00331 6.01689 6.04826 6.09626 6.10736 Alpha virt. eigenvalues -- 6.17087 6.24041 6.26739 6.28254 6.29061 Alpha virt. eigenvalues -- 6.34763 6.38919 6.39709 6.44201 6.45855 Alpha virt. eigenvalues -- 6.48626 6.51863 6.52431 6.54218 6.54795 Alpha virt. eigenvalues -- 6.59467 6.61008 6.63618 6.65003 6.65377 Alpha virt. eigenvalues -- 6.68147 6.70632 6.72050 6.73606 6.80209 Alpha virt. eigenvalues -- 6.81500 6.82007 6.87084 6.93370 6.94449 Alpha virt. eigenvalues -- 6.96721 6.99079 7.00591 7.03095 7.05315 Alpha virt. eigenvalues -- 7.08542 7.11905 7.13558 7.16295 7.19555 Alpha virt. eigenvalues -- 7.25433 7.27783 7.29408 7.33407 7.42755 Alpha virt. eigenvalues -- 7.44718 7.47431 7.51202 7.67931 7.74571 Alpha virt. eigenvalues -- 7.81794 7.86154 7.96178 8.25840 8.38335 Alpha virt. eigenvalues -- 8.41796 13.69293 15.37046 15.46408 15.61029 Alpha virt. eigenvalues -- 17.27987 17.69490 17.71271 18.35329 19.27341 Beta occ. eigenvalues -- -19.37345 -19.31677 -19.31529 -19.30432 -10.36402 Beta occ. eigenvalues -- -10.35849 -10.31038 -10.29205 -10.28929 -1.29031 Beta occ. eigenvalues -- -1.23716 -1.02504 -0.97461 -0.88702 -0.85831 Beta occ. eigenvalues -- -0.78913 -0.74265 -0.68547 -0.63341 -0.61997 Beta occ. eigenvalues -- -0.59628 -0.57431 -0.56590 -0.53939 -0.52549 Beta occ. eigenvalues -- -0.51372 -0.49780 -0.49406 -0.47617 -0.46903 Beta occ. eigenvalues -- -0.44944 -0.44775 -0.42480 -0.38372 -0.36551 Beta occ. eigenvalues -- -0.35764 Beta virt. eigenvalues -- -0.04144 0.02626 0.03383 0.03709 0.04359 Beta virt. eigenvalues -- 0.05450 0.05553 0.05866 0.06220 0.06687 Beta virt. eigenvalues -- 0.07920 0.08463 0.09802 0.10318 0.10663 Beta virt. eigenvalues -- 0.11245 0.11475 0.11792 0.12055 0.12496 Beta virt. eigenvalues -- 0.12996 0.13961 0.14140 0.14485 0.14767 Beta virt. eigenvalues -- 0.15057 0.15548 0.15847 0.16343 0.16978 Beta virt. eigenvalues -- 0.17608 0.18154 0.18772 0.19340 0.19577 Beta virt. eigenvalues -- 0.20706 0.21016 0.21709 0.22201 0.22486 Beta virt. eigenvalues -- 0.23200 0.24005 0.24322 0.24609 0.24983 Beta virt. eigenvalues -- 0.25732 0.26181 0.26661 0.27230 0.27278 Beta virt. eigenvalues -- 0.28367 0.29172 0.29660 0.29966 0.30223 Beta virt. eigenvalues -- 0.30616 0.31300 0.31408 0.31731 0.32496 Beta virt. eigenvalues -- 0.32737 0.33329 0.34087 0.34447 0.35055 Beta virt. eigenvalues -- 0.35775 0.36235 0.36594 0.37152 0.37329 Beta virt. eigenvalues -- 0.37844 0.37994 0.38873 0.39141 0.39397 Beta virt. eigenvalues -- 0.39788 0.40306 0.40774 0.41689 0.41799 Beta virt. eigenvalues -- 0.42319 0.42952 0.43705 0.44284 0.44458 Beta virt. eigenvalues -- 0.45651 0.46316 0.46660 0.47220 0.47531 Beta virt. eigenvalues -- 0.48120 0.48203 0.49609 0.49764 0.50098 Beta virt. eigenvalues -- 0.50757 0.51083 0.51499 0.52529 0.53183 Beta virt. eigenvalues -- 0.53627 0.54179 0.54748 0.55153 0.55408 Beta virt. eigenvalues -- 0.55588 0.56364 0.57157 0.57716 0.58515 Beta virt. eigenvalues -- 0.59334 0.59715 0.60143 0.60812 0.61179 Beta virt. eigenvalues -- 0.61440 0.61764 0.62423 0.63005 0.63947 Beta virt. eigenvalues -- 0.65354 0.65795 0.66451 0.67354 0.68361 Beta virt. eigenvalues -- 0.68646 0.69754 0.70814 0.71668 0.72981 Beta virt. eigenvalues -- 0.73155 0.73493 0.73736 0.74584 0.75977 Beta virt. eigenvalues -- 0.76627 0.76931 0.78058 0.78606 0.79620 Beta virt. eigenvalues -- 0.80194 0.81314 0.81480 0.82318 0.82955 Beta virt. eigenvalues -- 0.83328 0.84233 0.84995 0.85675 0.86242 Beta virt. eigenvalues -- 0.86520 0.87001 0.87479 0.88132 0.88203 Beta virt. eigenvalues -- 0.88768 0.89774 0.90094 0.90856 0.91597 Beta virt. eigenvalues -- 0.91718 0.92315 0.93628 0.94370 0.94865 Beta virt. eigenvalues -- 0.95742 0.96196 0.96559 0.97154 0.97853 Beta virt. eigenvalues -- 0.99035 0.99894 1.00539 1.01189 1.01287 Beta virt. eigenvalues -- 1.01816 1.01945 1.02782 1.04426 1.04887 Beta virt. eigenvalues -- 1.05761 1.06774 1.07308 1.07925 1.08128 Beta virt. eigenvalues -- 1.08991 1.09501 1.10294 1.11413 1.11977 Beta virt. eigenvalues -- 1.12643 1.13282 1.13842 1.14262 1.14915 Beta virt. eigenvalues -- 1.15702 1.15782 1.16895 1.18084 1.19772 Beta virt. eigenvalues -- 1.20212 1.20618 1.21581 1.21729 1.22166 Beta virt. eigenvalues -- 1.23272 1.24828 1.24923 1.26002 1.27018 Beta virt. eigenvalues -- 1.27943 1.28076 1.28863 1.29760 1.30379 Beta virt. eigenvalues -- 1.31388 1.32076 1.32589 1.33699 1.34864 Beta virt. eigenvalues -- 1.35394 1.36114 1.37228 1.37513 1.38014 Beta virt. eigenvalues -- 1.39601 1.40943 1.41500 1.42613 1.42944 Beta virt. eigenvalues -- 1.43244 1.43645 1.44867 1.45403 1.46128 Beta virt. eigenvalues -- 1.47531 1.48240 1.49018 1.49599 1.50135 Beta virt. eigenvalues -- 1.51678 1.51914 1.52249 1.53656 1.53804 Beta virt. eigenvalues -- 1.54698 1.55790 1.56858 1.57436 1.58401 Beta virt. eigenvalues -- 1.59065 1.60224 1.61069 1.61505 1.62234 Beta virt. eigenvalues -- 1.63070 1.63561 1.64570 1.65327 1.65753 Beta virt. eigenvalues -- 1.67095 1.68045 1.68522 1.69099 1.69695 Beta virt. eigenvalues -- 1.70174 1.70620 1.71331 1.72343 1.73313 Beta virt. eigenvalues -- 1.73842 1.74731 1.76108 1.76523 1.77261 Beta virt. eigenvalues -- 1.78055 1.79403 1.79542 1.80367 1.80816 Beta virt. eigenvalues -- 1.82605 1.83960 1.85078 1.85454 1.85908 Beta virt. eigenvalues -- 1.86425 1.87092 1.88332 1.88587 1.89522 Beta virt. eigenvalues -- 1.90647 1.92380 1.93062 1.94400 1.94954 Beta virt. eigenvalues -- 1.96227 1.96915 1.97371 1.98980 1.99692 Beta virt. eigenvalues -- 2.00827 2.02077 2.02919 2.05211 2.05782 Beta virt. eigenvalues -- 2.06655 2.07462 2.08201 2.09663 2.10547 Beta virt. eigenvalues -- 2.12471 2.14418 2.14570 2.14778 2.16330 Beta virt. eigenvalues -- 2.17206 2.17898 2.18259 2.19771 2.20111 Beta virt. eigenvalues -- 2.20611 2.21740 2.22878 2.23473 2.24430 Beta virt. eigenvalues -- 2.26496 2.27185 2.28172 2.29642 2.31154 Beta virt. eigenvalues -- 2.32045 2.33238 2.33819 2.34768 2.35035 Beta virt. eigenvalues -- 2.36693 2.37569 2.38641 2.39878 2.42931 Beta virt. eigenvalues -- 2.44459 2.46321 2.47067 2.48323 2.48877 Beta virt. eigenvalues -- 2.50768 2.51879 2.53869 2.56203 2.56660 Beta virt. eigenvalues -- 2.57745 2.59290 2.61634 2.64006 2.64935 Beta virt. eigenvalues -- 2.66331 2.67403 2.69456 2.70296 2.71754 Beta virt. eigenvalues -- 2.76276 2.78053 2.79304 2.81544 2.83250 Beta virt. eigenvalues -- 2.84270 2.85061 2.86562 2.91299 2.92283 Beta virt. eigenvalues -- 2.93518 2.94726 2.97407 2.99170 2.99739 Beta virt. eigenvalues -- 3.00976 3.04035 3.06589 3.10109 3.12137 Beta virt. eigenvalues -- 3.12647 3.15134 3.17600 3.19080 3.21198 Beta virt. eigenvalues -- 3.22160 3.23240 3.23711 3.24808 3.26510 Beta virt. eigenvalues -- 3.27838 3.29542 3.32147 3.33532 3.34679 Beta virt. eigenvalues -- 3.38568 3.39971 3.40534 3.42485 3.42864 Beta virt. eigenvalues -- 3.44009 3.45273 3.47394 3.47607 3.49299 Beta virt. eigenvalues -- 3.49636 3.50471 3.51804 3.52751 3.53889 Beta virt. eigenvalues -- 3.55121 3.55809 3.58074 3.60176 3.60901 Beta virt. eigenvalues -- 3.61796 3.63552 3.64462 3.66565 3.67652 Beta virt. eigenvalues -- 3.68485 3.70552 3.71916 3.73534 3.74251 Beta virt. eigenvalues -- 3.75133 3.77096 3.77681 3.79145 3.79881 Beta virt. eigenvalues -- 3.80562 3.81198 3.83253 3.84162 3.85551 Beta virt. eigenvalues -- 3.86861 3.87486 3.88954 3.92083 3.93467 Beta virt. eigenvalues -- 3.94678 3.95777 3.97127 3.99435 4.00122 Beta virt. eigenvalues -- 4.01291 4.02262 4.04377 4.05413 4.05540 Beta virt. eigenvalues -- 4.06810 4.08816 4.09628 4.10992 4.13010 Beta virt. eigenvalues -- 4.13150 4.14321 4.15145 4.16092 4.17941 Beta virt. eigenvalues -- 4.20204 4.21293 4.22573 4.24340 4.25326 Beta virt. eigenvalues -- 4.26767 4.29096 4.29798 4.31227 4.33554 Beta virt. eigenvalues -- 4.34936 4.38915 4.39548 4.41582 4.42015 Beta virt. eigenvalues -- 4.44187 4.44971 4.46526 4.48323 4.48819 Beta virt. eigenvalues -- 4.49503 4.52991 4.54016 4.54899 4.55938 Beta virt. eigenvalues -- 4.57492 4.60362 4.61649 4.62299 4.64601 Beta virt. eigenvalues -- 4.65611 4.66631 4.67497 4.68055 4.70703 Beta virt. eigenvalues -- 4.72216 4.73558 4.75492 4.78396 4.79677 Beta virt. eigenvalues -- 4.80793 4.83358 4.85474 4.88538 4.88981 Beta virt. eigenvalues -- 4.92036 4.92948 4.94149 4.96222 4.97933 Beta virt. eigenvalues -- 4.99146 5.01253 5.01898 5.03683 5.04939 Beta virt. eigenvalues -- 5.05917 5.07174 5.07458 5.10800 5.12229 Beta virt. eigenvalues -- 5.12770 5.16618 5.17189 5.18557 5.19283 Beta virt. eigenvalues -- 5.21645 5.22668 5.24089 5.25409 5.27075 Beta virt. eigenvalues -- 5.29109 5.31037 5.32537 5.35225 5.36299 Beta virt. eigenvalues -- 5.37977 5.39911 5.42094 5.43280 5.44617 Beta virt. eigenvalues -- 5.46371 5.50100 5.54285 5.54842 5.56142 Beta virt. eigenvalues -- 5.57491 5.62028 5.65085 5.66737 5.68254 Beta virt. eigenvalues -- 5.71921 5.77380 5.79093 5.83751 5.86752 Beta virt. eigenvalues -- 5.89838 5.91983 5.93934 5.97018 5.99264 Beta virt. eigenvalues -- 6.00156 6.00593 6.02826 6.05065 6.09991 Beta virt. eigenvalues -- 6.11021 6.17306 6.26077 6.28093 6.29063 Beta virt. eigenvalues -- 6.30676 6.35380 6.40269 6.42083 6.45982 Beta virt. eigenvalues -- 6.46278 6.50043 6.52145 6.53023 6.54823 Beta virt. eigenvalues -- 6.56226 6.59620 6.61313 6.64259 6.66126 Beta virt. eigenvalues -- 6.66954 6.68680 6.71428 6.72511 6.74457 Beta virt. eigenvalues -- 6.82092 6.82375 6.85393 6.91180 6.93893 Beta virt. eigenvalues -- 6.95479 6.97874 7.00269 7.01412 7.03648 Beta virt. eigenvalues -- 7.07520 7.10301 7.12161 7.14032 7.17916 Beta virt. eigenvalues -- 7.21767 7.26888 7.28700 7.31785 7.33882 Beta virt. eigenvalues -- 7.43990 7.45605 7.48612 7.52726 7.67997 Beta virt. eigenvalues -- 7.74648 7.81991 7.86997 7.97368 8.25874 Beta virt. eigenvalues -- 8.38916 8.42207 13.72087 15.37198 15.47661 Beta virt. eigenvalues -- 15.61105 17.28009 17.69509 17.71285 18.35337 Beta virt. eigenvalues -- 19.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409953 0.312581 -0.025882 -0.023845 0.030532 0.003354 2 C 0.312581 6.161090 0.390336 0.521967 -0.395428 -0.156838 3 H -0.025882 0.390336 0.407030 0.000738 -0.030137 0.006449 4 H -0.023845 0.521967 0.000738 0.430278 -0.103559 -0.051382 5 C 0.030532 -0.395428 -0.030137 -0.103559 6.614824 0.358925 6 H 0.003354 -0.156838 0.006449 -0.051382 0.358925 0.720507 7 C -0.034702 0.174460 -0.009540 0.032653 -0.392662 -0.163770 8 H 0.010528 -0.041823 -0.042111 -0.002832 -0.202309 -0.003004 9 C -0.001480 -0.005552 0.005677 0.011232 0.016629 -0.056802 10 H -0.000427 0.004679 0.002316 0.000553 0.020453 -0.000727 11 H -0.011091 -0.011946 0.005381 -0.001915 0.036411 0.012719 12 C 0.006896 0.010794 -0.004419 -0.002644 -0.114871 -0.001566 13 H 0.002201 0.000727 0.000207 -0.002173 -0.008506 -0.006955 14 H 0.000963 0.003723 0.000007 -0.000272 -0.007589 -0.002219 15 H -0.000410 -0.002034 -0.000864 0.000020 -0.001585 -0.000339 16 O -0.005358 0.084084 0.011876 0.007454 -0.459049 -0.005244 17 O 0.005344 0.003610 0.006719 0.003115 -0.081472 -0.008857 18 H -0.001274 0.005545 0.000998 0.000828 0.038215 0.003128 19 O 0.002021 0.009981 0.006867 -0.003830 0.083255 0.081486 20 O 0.000226 -0.005805 -0.001985 0.000902 0.051605 -0.015298 7 8 9 10 11 12 1 H -0.034702 0.010528 -0.001480 -0.000427 -0.011091 0.006896 2 C 0.174460 -0.041823 -0.005552 0.004679 -0.011946 0.010794 3 H -0.009540 -0.042111 0.005677 0.002316 0.005381 -0.004419 4 H 0.032653 -0.002832 0.011232 0.000553 -0.001915 -0.002644 5 C -0.392662 -0.202309 0.016629 0.020453 0.036411 -0.114871 6 H -0.163770 -0.003004 -0.056802 -0.000727 0.012719 -0.001566 7 C 5.888596 0.381139 -0.086344 -0.172504 -0.027721 0.079984 8 H 0.381139 0.964077 -0.307408 -0.096572 -0.011815 0.037130 9 C -0.086344 -0.307408 5.958079 0.497647 0.445364 -0.040273 10 H -0.172504 -0.096572 0.497647 0.691707 -0.024469 -0.150476 11 H -0.027721 -0.011815 0.445364 -0.024469 0.464481 -0.019194 12 C 0.079984 0.037130 -0.040273 -0.150476 -0.019194 5.926590 13 H -0.011383 0.003510 0.015843 0.010546 -0.007162 0.298946 14 H -0.018353 0.003623 0.025855 -0.006945 0.006367 0.375727 15 H 0.008202 0.003993 -0.070155 -0.035807 -0.016143 0.504065 16 O 0.068632 0.067305 -0.012503 0.000691 -0.002599 0.008047 17 O 0.012199 -0.070670 0.019339 0.001898 0.002183 -0.000586 18 H 0.009544 -0.018488 -0.003917 0.000373 0.000477 0.000283 19 O -0.190168 -0.080958 0.032569 0.023049 -0.011144 -0.003385 20 O -0.142068 0.028357 0.007935 -0.014787 0.002582 -0.002299 13 14 15 16 17 18 1 H 0.002201 0.000963 -0.000410 -0.005358 0.005344 -0.001274 2 C 0.000727 0.003723 -0.002034 0.084084 0.003610 0.005545 3 H 0.000207 0.000007 -0.000864 0.011876 0.006719 0.000998 4 H -0.002173 -0.000272 0.000020 0.007454 0.003115 0.000828 5 C -0.008506 -0.007589 -0.001585 -0.459049 -0.081472 0.038215 6 H -0.006955 -0.002219 -0.000339 -0.005244 -0.008857 0.003128 7 C -0.011383 -0.018353 0.008202 0.068632 0.012199 0.009544 8 H 0.003510 0.003623 0.003993 0.067305 -0.070670 -0.018488 9 C 0.015843 0.025855 -0.070155 -0.012503 0.019339 -0.003917 10 H 0.010546 -0.006945 -0.035807 0.000691 0.001898 0.000373 11 H -0.007162 0.006367 -0.016143 -0.002599 0.002183 0.000477 12 C 0.298946 0.375727 0.504065 0.008047 -0.000586 0.000283 13 H 0.420107 0.006811 -0.026248 0.000011 -0.000373 -0.000146 14 H 0.006811 0.347594 -0.015628 0.001361 -0.000264 -0.000166 15 H -0.026248 -0.015628 0.462543 0.000276 -0.000007 -0.000030 16 O 0.000011 0.001361 0.000276 8.945906 -0.207058 0.023293 17 O -0.000373 -0.000264 -0.000007 -0.207058 8.535875 0.171401 18 H -0.000146 -0.000166 -0.000030 0.023293 0.171401 0.540547 19 O 0.000991 0.005459 -0.001597 -0.007104 0.008862 -0.006471 20 O -0.000976 -0.000321 -0.001098 -0.022988 -0.000045 -0.008486 19 20 1 H 0.002021 0.000226 2 C 0.009981 -0.005805 3 H 0.006867 -0.001985 4 H -0.003830 0.000902 5 C 0.083255 0.051605 6 H 0.081486 -0.015298 7 C -0.190168 -0.142068 8 H -0.080958 0.028357 9 C 0.032569 0.007935 10 H 0.023049 -0.014787 11 H -0.011144 0.002582 12 C -0.003385 -0.002299 13 H 0.000991 -0.000976 14 H 0.005459 -0.000321 15 H -0.001597 -0.001098 16 O -0.007104 -0.022988 17 O 0.008862 -0.000045 18 H -0.006471 -0.008486 19 O 8.647785 -0.303430 20 O -0.303430 8.822182 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000489 0.000881 0.000163 -0.000724 -0.002859 0.000195 2 C 0.000881 -0.009593 -0.000277 -0.001142 0.044199 -0.005226 3 H 0.000163 -0.000277 0.000751 -0.001552 -0.005774 0.003114 4 H -0.000724 -0.001142 -0.001552 0.005526 0.012132 -0.009151 5 C -0.002859 0.044199 -0.005774 0.012132 -0.034544 -0.072499 6 H 0.000195 -0.005226 0.003114 -0.009151 -0.072499 0.086244 7 C 0.001230 -0.014452 0.001963 -0.003697 0.067120 -0.008293 8 H -0.000530 -0.011725 0.002866 -0.002380 0.007016 0.020707 9 C 0.000797 0.001130 -0.000686 0.001103 0.010833 -0.020150 10 H 0.000464 0.000239 -0.000498 0.000406 0.002091 -0.008332 11 H -0.000013 0.003341 -0.000090 -0.000133 -0.011809 0.003120 12 C -0.000292 -0.003873 0.000576 -0.000723 0.011546 0.007163 13 H 0.000100 0.000293 -0.000137 0.000352 0.002323 -0.004940 14 H 0.000058 -0.000344 0.000016 -0.000041 0.001774 -0.000546 15 H -0.000230 -0.000422 -0.000001 -0.000045 0.000606 0.001376 16 O -0.000071 0.000359 -0.000863 0.001710 0.003079 -0.002353 17 O 0.000113 0.000273 0.000316 -0.000587 -0.006119 0.002153 18 H -0.000012 0.000637 0.000004 0.000100 -0.000956 -0.000193 19 O 0.000093 0.000872 0.000110 -0.000459 -0.035618 0.026988 20 O -0.000097 0.000611 -0.000112 0.000425 0.011810 -0.013060 7 8 9 10 11 12 1 H 0.001230 -0.000530 0.000797 0.000464 -0.000013 -0.000292 2 C -0.014452 -0.011725 0.001130 0.000239 0.003341 -0.003873 3 H 0.001963 0.002866 -0.000686 -0.000498 -0.000090 0.000576 4 H -0.003697 -0.002380 0.001103 0.000406 -0.000133 -0.000723 5 C 0.067120 0.007016 0.010833 0.002091 -0.011809 0.011546 6 H -0.008293 0.020707 -0.020150 -0.008332 0.003120 0.007163 7 C 0.049482 0.009403 -0.052848 -0.067840 0.019455 -0.003629 8 H 0.009403 0.061481 -0.047876 -0.022502 0.009456 -0.001938 9 C -0.052848 -0.047876 0.070056 0.042434 -0.017148 -0.003096 10 H -0.067840 -0.022502 0.042434 0.051504 -0.016086 0.003645 11 H 0.019455 0.009456 -0.017148 -0.016086 0.000966 0.008094 12 C -0.003629 -0.001938 -0.003096 0.003645 0.008094 -0.015814 13 H -0.001537 -0.001339 0.004103 0.002218 -0.001499 -0.000155 14 H -0.003434 -0.000401 0.000308 0.002039 -0.000320 -0.000976 15 H 0.004624 0.000401 -0.001200 -0.005332 0.003612 -0.002029 16 O -0.004161 -0.003437 0.002087 0.000608 -0.000129 -0.000383 17 O 0.002090 0.002246 -0.000726 -0.000175 0.000009 0.000121 18 H 0.000879 0.000566 -0.000283 -0.000114 -0.000057 0.000057 19 O -0.037548 -0.021453 0.027188 0.023666 -0.002029 -0.000002 20 O 0.012661 0.007511 -0.008803 -0.003149 0.000338 0.000435 13 14 15 16 17 18 1 H 0.000100 0.000058 -0.000230 -0.000071 0.000113 -0.000012 2 C 0.000293 -0.000344 -0.000422 0.000359 0.000273 0.000637 3 H -0.000137 0.000016 -0.000001 -0.000863 0.000316 0.000004 4 H 0.000352 -0.000041 -0.000045 0.001710 -0.000587 0.000100 5 C 0.002323 0.001774 0.000606 0.003079 -0.006119 -0.000956 6 H -0.004940 -0.000546 0.001376 -0.002353 0.002153 -0.000193 7 C -0.001537 -0.003434 0.004624 -0.004161 0.002090 0.000879 8 H -0.001339 -0.000401 0.000401 -0.003437 0.002246 0.000566 9 C 0.004103 0.000308 -0.001200 0.002087 -0.000726 -0.000283 10 H 0.002218 0.002039 -0.005332 0.000608 -0.000175 -0.000114 11 H -0.001499 -0.000320 0.003612 -0.000129 0.000009 -0.000057 12 C -0.000155 -0.000976 -0.002029 -0.000383 0.000121 0.000057 13 H 0.000703 0.000133 -0.000517 0.000097 -0.000030 -0.000004 14 H 0.000133 0.003116 -0.001150 -0.000029 0.000039 0.000010 15 H -0.000517 -0.001150 0.001251 -0.000050 0.000000 0.000013 16 O 0.000097 -0.000029 -0.000050 0.007722 -0.000224 -0.000129 17 O -0.000030 0.000039 0.000000 -0.000224 0.000143 -0.000293 18 H -0.000004 0.000010 0.000013 -0.000129 -0.000293 0.000164 19 O -0.000651 -0.000045 -0.001096 0.002489 0.000720 -0.000595 20 O 0.000236 0.000311 0.000026 -0.001093 -0.001902 -0.001278 19 20 1 H 0.000093 -0.000097 2 C 0.000872 0.000611 3 H 0.000110 -0.000112 4 H -0.000459 0.000425 5 C -0.035618 0.011810 6 H 0.026988 -0.013060 7 C -0.037548 0.012661 8 H -0.021453 0.007511 9 C 0.027188 -0.008803 10 H 0.023666 -0.003149 11 H -0.002029 0.000338 12 C -0.000002 0.000435 13 H -0.000651 0.000236 14 H -0.000045 0.000311 15 H -0.001096 0.000026 16 O 0.002489 -0.001093 17 O 0.000720 -0.001902 18 H -0.000595 -0.001278 19 O 0.474811 -0.158651 20 O -0.158651 0.845912 Mulliken charges and spin densities: 1 2 1 H 0.319870 -0.000247 2 C -1.064150 0.005781 3 H 0.270337 -0.000111 4 H 0.182711 0.001120 5 C 0.546315 0.004351 6 H 0.286433 0.006316 7 C 0.593808 -0.028532 8 H 0.378328 0.008071 9 C -0.451736 0.007222 10 H 0.248804 0.005284 11 H 0.169233 -0.000923 12 C -0.908747 -0.001272 13 H 0.304024 -0.000251 14 H 0.274266 0.000519 15 H 0.192845 -0.000163 16 O -0.497032 0.005229 17 O -0.401212 -0.001832 18 H 0.244345 -0.001483 19 O -0.294237 0.298790 20 O -0.394203 0.692133 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.291232 0.006543 5 C 0.832748 0.010667 7 C 0.972136 -0.020462 9 C -0.033700 0.011583 12 C -0.137613 -0.001167 16 O -0.497032 0.005229 17 O -0.156867 -0.003315 19 O -0.294237 0.298790 20 O -0.394203 0.692133 APT charges: 1 1 H 0.005011 2 C -0.011132 3 H 0.014847 4 H 0.003984 5 C 0.390505 6 H -0.013366 7 C 0.302449 8 H -0.011003 9 C 0.084364 10 H -0.020910 11 H -0.012738 12 C 0.034910 13 H -0.010959 14 H 0.007181 15 H -0.010332 16 O -0.331844 17 O -0.303415 18 H 0.293106 19 O -0.291551 20 O -0.119108 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.012710 5 C 0.377139 7 C 0.291446 9 C 0.050716 12 C 0.020800 16 O -0.331844 17 O -0.010309 19 O -0.291551 20 O -0.119108 Electronic spatial extent (au): = 1283.7250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2064 Y= 1.5861 Z= 1.3426 Tot= 3.8209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9798 YY= -57.4231 ZZ= -53.6997 XY= 2.0773 XZ= -1.2282 YZ= -1.8346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9456 YY= -1.3889 ZZ= 2.3345 XY= 2.0773 XZ= -1.2282 YZ= -1.8346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0639 YYY= 4.0584 ZZZ= -0.2493 XYY= -4.4466 XXY= -12.6379 XXZ= 4.4490 XZZ= -3.5682 YZZ= -4.3394 YYZ= 0.8208 XYZ= 1.4930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -887.5010 YYYY= -584.3168 ZZZZ= -166.1038 XXXY= 25.8493 XXXZ= -0.2374 YYYX= -10.0825 YYYZ= -7.9087 ZZZX= -2.5270 ZZZY= -0.7882 XXYY= -236.1896 XXZZ= -177.4343 YYZZ= -118.9592 XXYZ= -4.3913 YYXZ= 0.6627 ZZXY= 0.8520 N-N= 5.158083173916D+02 E-N=-2.198296250719D+03 KE= 4.950162030570D+02 Exact polarizability: 91.760 5.424 84.277 -2.761 -0.476 70.343 Approx polarizability: 92.512 6.233 86.994 -4.299 -0.803 83.281 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.29917 -0.10675 -0.09979 2 C(13) 0.00283 3.17931 1.13446 1.06050 3 H(1) -0.00006 -0.28834 -0.10289 -0.09618 4 H(1) 0.00019 0.83126 0.29661 0.27728 5 C(13) 0.01013 11.38663 4.06303 3.79817 6 H(1) -0.00016 -0.69916 -0.24948 -0.23321 7 C(13) -0.01007 -11.32138 -4.03975 -3.77641 8 H(1) 0.00206 9.22906 3.29316 3.07848 9 C(13) 0.00255 2.87213 1.02485 0.95804 10 H(1) -0.00012 -0.51699 -0.18447 -0.17245 11 H(1) 0.00012 0.55450 0.19786 0.18496 12 C(13) -0.00032 -0.36498 -0.13023 -0.12174 13 H(1) 0.00000 0.00731 0.00261 0.00244 14 H(1) 0.00013 0.56045 0.19998 0.18694 15 H(1) 0.00009 0.42110 0.15026 0.14046 16 O(17) 0.00036 -0.22028 -0.07860 -0.07348 17 O(17) 0.00027 -0.16120 -0.05752 -0.05377 18 H(1) 0.00018 0.81448 0.29063 0.27168 19 O(17) 0.04163 -25.23857 -9.00575 -8.41868 20 O(17) 0.04141 -25.10503 -8.95810 -8.37414 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000954 0.002699 -0.001745 2 Atom -0.004708 0.008153 -0.003445 3 Atom -0.001969 0.002794 -0.000825 4 Atom -0.001382 0.002721 -0.001339 5 Atom -0.008379 0.020369 -0.011990 6 Atom -0.005127 0.005988 -0.000861 7 Atom -0.004517 0.013550 -0.009033 8 Atom -0.008392 0.006109 0.002283 9 Atom 0.004129 0.001915 -0.006044 10 Atom 0.005062 -0.003436 -0.001626 11 Atom -0.000167 0.001268 -0.001101 12 Atom 0.002943 -0.000068 -0.002875 13 Atom 0.000697 0.001026 -0.001723 14 Atom 0.004848 -0.002466 -0.002382 15 Atom 0.002056 -0.000559 -0.001498 16 Atom -0.012404 0.031866 -0.019462 17 Atom 0.000225 0.001029 -0.001254 18 Atom 0.005999 0.001354 -0.007352 19 Atom -0.500504 -0.319106 0.819610 20 Atom -0.812462 -0.617986 1.430448 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001337 0.000264 0.000598 2 Atom -0.000338 -0.000239 0.003784 3 Atom -0.000424 -0.000369 0.001772 4 Atom -0.000568 0.000258 -0.000254 5 Atom -0.012959 0.005440 -0.011678 6 Atom 0.001719 -0.001347 -0.006023 7 Atom 0.003607 0.004910 0.007918 8 Atom 0.002165 0.001383 0.014737 9 Atom 0.010494 0.003659 0.003250 10 Atom 0.003871 0.006256 0.002143 11 Atom 0.002965 0.001680 0.002318 12 Atom 0.004038 -0.000566 -0.000439 13 Atom 0.002764 -0.000855 -0.000935 14 Atom 0.003482 -0.003456 -0.001508 15 Atom 0.001772 -0.000120 -0.000091 16 Atom -0.020594 0.001895 -0.008659 17 Atom -0.003224 -0.000848 0.006185 18 Atom -0.014115 -0.007011 0.006018 19 Atom -0.426029 0.794134 -0.871896 20 Atom -0.790067 1.409939 -1.578719 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.982 -0.350 -0.327 -0.1752 -0.0778 0.9815 1 H(1) Bbb -0.0014 -0.737 -0.263 -0.246 0.9345 -0.3269 0.1409 Bcc 0.0032 1.719 0.613 0.573 0.3099 0.9418 0.1299 Baa -0.0048 -0.644 -0.230 -0.215 0.8624 -0.1212 0.4916 2 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 -0.5055 -0.2597 0.8228 Bcc 0.0093 1.247 0.445 0.416 -0.0280 0.9581 0.2852 Baa -0.0021 -1.111 -0.396 -0.370 0.9429 -0.0382 0.3309 3 H(1) Bbb -0.0015 -0.793 -0.283 -0.265 -0.3190 -0.3893 0.8641 Bcc 0.0036 1.904 0.679 0.635 -0.0958 0.9203 0.3793 Baa -0.0016 -0.872 -0.311 -0.291 0.7797 0.0654 -0.6227 4 H(1) Bbb -0.0012 -0.631 -0.225 -0.210 0.6107 0.1397 0.7794 Bcc 0.0028 1.503 0.536 0.501 -0.1379 0.9880 -0.0690 Baa -0.0162 -2.179 -0.777 -0.727 -0.3658 0.1628 0.9163 5 C(13) Bbb -0.0131 -1.759 -0.628 -0.587 0.8631 0.4278 0.2685 Bcc 0.0293 3.938 1.405 1.314 -0.3483 0.8891 -0.2970 Baa -0.0055 -2.944 -1.050 -0.982 0.9585 0.0060 0.2851 6 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 -0.2465 0.5204 0.8176 Bcc 0.0098 5.232 1.867 1.745 0.1434 0.8539 -0.5002 Baa -0.0132 -1.769 -0.631 -0.590 -0.4160 -0.2062 0.8857 7 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 0.8810 -0.3327 0.3363 Bcc 0.0172 2.306 0.823 0.769 0.2253 0.9202 0.3201 Baa -0.0107 -5.728 -2.044 -1.911 0.1802 -0.6607 0.7287 8 H(1) Bbb -0.0086 -4.564 -1.628 -1.522 0.9794 0.0517 -0.1953 Bcc 0.0193 10.292 3.673 3.433 0.0914 0.7489 0.6564 Baa -0.0075 -1.011 -0.361 -0.337 -0.6816 0.7262 0.0895 9 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 -0.1083 -0.2211 0.9692 Bcc 0.0147 1.976 0.705 0.659 0.7237 0.6509 0.2293 Baa -0.0054 -2.889 -1.031 -0.964 -0.5620 0.2436 0.7904 10 H(1) Bbb -0.0048 -2.576 -0.919 -0.859 -0.1247 0.9198 -0.3721 Bcc 0.0102 5.464 1.950 1.823 0.8177 0.3077 0.4866 Baa -0.0026 -1.378 -0.492 -0.459 -0.4548 0.6896 -0.5636 11 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 -0.6974 0.1178 0.7070 Bcc 0.0050 2.643 0.943 0.882 0.5539 0.7145 0.4273 Baa -0.0030 -0.396 -0.141 -0.132 -0.1800 0.3896 0.9032 12 C(13) Bbb -0.0029 -0.383 -0.137 -0.128 -0.5457 0.7244 -0.4212 Bcc 0.0058 0.779 0.278 0.260 0.8184 0.5687 -0.0822 Baa -0.0020 -1.073 -0.383 -0.358 0.0188 0.2786 0.9602 13 H(1) Bbb -0.0019 -1.016 -0.362 -0.339 0.7434 -0.6461 0.1729 Bcc 0.0039 2.089 0.745 0.697 0.6686 0.7105 -0.2193 Baa -0.0039 -2.103 -0.750 -0.701 -0.1012 0.8178 0.5666 14 H(1) Bbb -0.0037 -1.982 -0.707 -0.661 0.4863 -0.4561 0.7453 Bcc 0.0077 4.085 1.458 1.363 0.8679 0.3510 -0.3515 Baa -0.0015 -0.808 -0.288 -0.270 -0.1569 0.3779 0.9124 15 H(1) Bbb -0.0014 -0.769 -0.274 -0.257 -0.4238 0.8087 -0.4079 Bcc 0.0030 1.577 0.563 0.526 0.8921 0.4507 -0.0333 Baa -0.0220 1.593 0.568 0.531 0.5938 0.3439 0.7274 16 O(17) Bbb -0.0192 1.391 0.496 0.464 0.7200 0.1765 -0.6712 Bcc 0.0412 -2.983 -1.064 -0.995 -0.3592 0.9223 -0.1428 Baa -0.0067 0.486 0.174 0.162 -0.2203 -0.6628 0.7157 17 O(17) Bbb -0.0007 0.054 0.019 0.018 0.8934 0.1573 0.4207 Bcc 0.0075 -0.540 -0.193 -0.180 -0.3915 0.7321 0.5575 Baa -0.0106 -5.676 -2.025 -1.893 0.5970 0.7852 -0.1643 18 H(1) Bbb -0.0104 -5.525 -1.972 -1.843 0.3445 -0.0660 0.9365 Bcc 0.0210 11.201 3.997 3.736 0.7245 -0.6157 -0.3099 Baa -0.8754 63.344 22.603 21.129 0.9227 0.1501 -0.3551 19 O(17) Bbb -0.7910 57.234 20.422 19.091 0.0340 0.8858 0.4628 Bcc 1.6664 -120.578 -43.025 -40.220 0.3840 -0.4391 0.8122 Baa -1.5121 109.411 39.041 36.496 0.8113 0.5794 -0.0779 20 O(17) Bbb -1.4652 106.021 37.831 35.365 -0.4335 0.6856 0.5849 Bcc 2.9773 -215.432 -76.871 -71.860 0.3923 -0.4407 0.8074 --------------------------------------------------------------------------------- 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 --- -9.1289 -6.7784 -0.0005 0.0010 0.0011 5.0664 Low frequencies --- 88.1910 110.0828 126.3966 Diagonal vibrational polarizability: 32.5241994 5.0123450 6.2752758 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 -- 88.1801 110.0697 126.3883 Red. masses -- 4.1805 2.6206 8.3065 Frc consts -- 0.0192 0.0187 0.0782 IR Inten -- 1.6322 0.0138 2.4911 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.02 0.40 0.10 -0.12 0.03 -0.05 0.06 0.02 2 6 -0.10 -0.01 0.23 0.08 -0.05 -0.03 -0.04 0.03 0.10 3 1 -0.23 -0.15 0.17 0.03 -0.03 -0.05 0.07 -0.08 0.15 4 1 -0.05 0.03 0.23 0.16 -0.02 -0.06 -0.14 0.06 0.23 5 6 0.04 0.06 0.07 0.03 -0.06 -0.02 -0.04 0.08 -0.02 6 1 0.14 0.19 0.12 0.03 -0.08 -0.02 -0.06 0.17 -0.03 7 6 0.04 0.03 0.04 0.00 -0.07 -0.01 -0.05 0.00 -0.13 8 1 0.10 0.07 0.08 0.00 -0.06 -0.01 -0.09 -0.13 -0.17 9 6 0.08 -0.03 -0.08 0.00 -0.08 -0.02 -0.07 -0.03 0.00 10 1 0.10 -0.06 -0.15 0.05 -0.20 -0.24 -0.15 -0.01 0.08 11 1 0.18 -0.06 -0.07 -0.01 -0.24 0.19 -0.11 0.00 -0.04 12 6 -0.04 -0.03 -0.16 -0.04 0.27 0.02 0.06 -0.12 0.07 13 1 0.01 0.05 -0.05 -0.05 0.42 0.29 0.07 -0.18 -0.05 14 1 -0.21 0.05 -0.22 -0.05 0.48 -0.21 0.18 -0.20 0.15 15 1 0.00 -0.17 -0.28 -0.03 0.19 0.00 0.03 -0.04 0.18 16 8 0.11 0.01 -0.11 0.02 -0.01 -0.02 -0.04 0.08 -0.03 17 8 -0.03 -0.07 -0.22 0.00 0.10 -0.02 -0.07 0.17 -0.03 18 1 0.09 -0.06 -0.17 -0.08 0.10 0.03 -0.22 0.17 -0.01 19 8 -0.05 0.01 0.08 -0.05 -0.07 0.00 -0.04 0.09 -0.31 20 8 -0.05 0.05 0.18 -0.04 -0.06 0.09 0.29 -0.31 0.33 4 5 6 A A A Frequencies -- 159.5036 195.4829 200.7663 Red. masses -- 4.4705 2.5312 1.5888 Frc consts -- 0.0670 0.0570 0.0377 IR Inten -- 8.3949 1.0481 1.8638 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.03 0.13 -0.13 0.08 -0.12 0.12 0.09 -0.42 2 6 0.06 0.10 -0.09 -0.10 -0.05 0.04 0.13 -0.02 0.04 3 1 -0.16 0.18 -0.18 0.09 -0.18 0.12 0.60 -0.10 0.24 4 1 0.28 0.16 -0.23 -0.31 -0.10 0.20 -0.23 -0.06 0.34 5 6 0.01 0.09 -0.05 -0.01 -0.02 -0.04 0.00 0.00 -0.01 6 1 0.00 0.06 -0.06 -0.04 0.06 -0.05 -0.01 0.01 -0.02 7 6 -0.04 0.06 -0.06 0.05 -0.01 -0.08 -0.03 -0.01 -0.01 8 1 -0.05 0.08 -0.07 0.09 0.02 -0.06 -0.04 0.02 -0.01 9 6 -0.03 -0.07 0.00 0.05 -0.01 -0.05 -0.04 0.06 -0.01 10 1 -0.12 -0.15 -0.07 0.03 0.00 -0.02 0.00 0.10 0.04 11 1 -0.01 -0.15 0.10 -0.02 -0.01 -0.03 -0.09 0.10 -0.05 12 6 0.05 0.02 0.08 0.20 0.04 0.06 -0.04 0.03 -0.01 13 1 0.13 0.09 0.18 0.03 -0.11 -0.12 -0.14 -0.05 -0.12 14 1 0.05 0.11 -0.02 0.56 -0.10 0.16 0.08 -0.06 0.08 15 1 0.04 -0.08 0.15 0.13 0.38 0.25 -0.06 0.20 0.01 16 8 -0.01 0.09 0.00 0.00 -0.10 0.00 -0.01 0.08 -0.03 17 8 0.14 -0.32 0.05 0.01 0.03 0.02 0.00 -0.07 -0.04 18 1 0.40 -0.33 -0.13 0.05 0.05 0.14 0.06 -0.08 -0.12 19 8 -0.14 0.07 -0.09 -0.07 -0.01 -0.05 0.00 -0.04 0.04 20 8 -0.07 0.01 0.13 -0.12 0.11 0.05 -0.02 -0.03 0.02 7 8 9 A A A Frequencies -- 233.6180 276.0599 287.7851 Red. masses -- 1.1646 3.2848 4.0496 Frc consts -- 0.0375 0.1475 0.1976 IR Inten -- 0.4376 2.2720 2.9070 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.17 0.34 0.12 -0.18 0.07 0.14 0.06 -0.37 2 6 0.04 -0.01 0.02 0.07 -0.03 0.01 0.11 0.10 -0.10 3 1 -0.27 0.05 -0.11 0.02 -0.02 -0.01 0.31 0.34 0.00 4 1 0.34 0.09 -0.16 0.20 0.08 0.02 0.03 -0.01 -0.14 5 6 0.00 -0.01 0.01 -0.09 -0.01 -0.03 0.00 -0.01 0.16 6 1 -0.01 -0.02 0.01 -0.16 -0.01 -0.07 -0.01 -0.13 0.15 7 6 0.00 -0.02 0.00 0.03 0.02 -0.06 0.05 -0.01 0.12 8 1 0.02 -0.02 0.01 0.08 0.06 -0.01 0.09 -0.13 0.13 9 6 0.00 0.02 -0.02 0.06 0.01 -0.07 0.09 -0.09 0.03 10 1 0.04 0.05 0.00 -0.02 -0.02 -0.07 0.11 -0.16 -0.09 11 1 -0.02 0.03 -0.04 0.08 -0.02 -0.04 0.18 -0.16 0.11 12 6 0.00 0.02 -0.02 0.21 -0.01 0.02 -0.01 0.01 -0.02 13 1 -0.28 -0.19 -0.27 0.54 0.18 0.20 -0.21 -0.08 -0.07 14 1 0.34 -0.20 0.17 0.01 0.18 -0.16 0.13 -0.06 0.03 15 1 -0.04 0.46 0.04 0.21 -0.42 0.12 -0.01 0.24 -0.07 16 8 -0.02 0.06 0.00 -0.16 0.10 0.02 0.04 -0.11 0.09 17 8 -0.03 -0.01 -0.01 -0.21 -0.05 -0.03 -0.24 -0.07 -0.10 18 1 -0.02 -0.01 -0.06 -0.10 -0.05 -0.07 -0.18 -0.05 0.02 19 8 0.01 -0.03 0.02 0.08 -0.05 0.09 -0.04 0.13 -0.12 20 8 0.00 -0.02 0.00 0.03 0.02 0.01 0.02 0.07 0.01 10 11 12 A A A Frequencies -- 338.8869 384.0349 443.2853 Red. masses -- 2.6427 2.6748 4.2014 Frc consts -- 0.1788 0.2324 0.4864 IR Inten -- 1.2243 0.4542 13.1684 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.36 0.26 -0.05 0.16 -0.04 -0.22 0.23 -0.09 2 6 0.14 -0.14 0.07 -0.02 0.08 -0.02 -0.12 -0.06 -0.09 3 1 -0.01 -0.17 0.00 -0.08 0.23 -0.04 -0.18 -0.06 -0.11 4 1 0.39 0.07 0.07 -0.03 -0.07 -0.18 -0.30 -0.32 -0.20 5 6 0.01 -0.07 -0.03 0.04 -0.01 0.13 0.06 -0.09 0.03 6 1 -0.01 -0.07 -0.04 0.11 -0.04 0.16 0.03 -0.12 0.01 7 6 0.01 -0.01 -0.04 0.00 -0.08 0.06 0.12 -0.16 -0.02 8 1 -0.03 -0.06 -0.06 0.09 -0.14 0.10 0.08 -0.31 -0.06 9 6 -0.05 0.16 0.04 0.00 0.16 -0.05 0.06 -0.01 0.11 10 1 0.01 0.31 0.23 0.16 0.39 0.21 0.16 0.10 0.20 11 1 -0.18 0.30 -0.11 -0.19 0.35 -0.27 -0.09 0.09 0.01 12 6 -0.05 0.00 0.01 0.11 0.03 -0.03 -0.08 -0.01 0.03 13 1 0.10 0.04 0.01 0.33 0.10 -0.02 -0.19 -0.02 0.07 14 1 -0.25 0.01 0.03 0.00 0.07 -0.06 -0.21 -0.01 0.04 15 1 -0.03 -0.21 -0.05 0.10 -0.19 0.06 -0.03 0.00 -0.18 16 8 0.01 -0.11 0.00 0.08 0.03 0.04 -0.04 0.24 0.02 17 8 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.01 18 1 0.04 0.01 0.12 -0.10 -0.02 -0.09 0.15 -0.03 -0.10 19 8 -0.02 0.06 -0.12 -0.11 -0.08 -0.05 0.10 -0.10 -0.13 20 8 -0.02 0.12 0.05 -0.09 -0.14 -0.03 -0.01 0.17 0.10 13 14 15 A A A Frequencies -- 503.7726 532.8946 584.6960 Red. masses -- 1.7739 1.7374 3.4702 Frc consts -- 0.2652 0.2907 0.6990 IR Inten -- 53.9681 79.9143 9.2883 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.08 -0.02 -0.01 -0.09 -0.06 -0.05 0.04 0.12 2 6 -0.02 -0.12 -0.03 -0.01 -0.09 -0.02 0.00 -0.06 -0.02 3 1 -0.01 -0.17 -0.02 0.01 -0.06 -0.01 -0.04 -0.35 -0.05 4 1 -0.06 -0.13 0.00 -0.03 -0.11 -0.02 -0.08 0.02 0.14 5 6 0.01 -0.08 0.00 -0.03 -0.07 0.04 0.08 0.04 -0.15 6 1 0.06 -0.17 0.03 0.08 -0.18 0.09 -0.08 0.02 -0.23 7 6 -0.03 0.02 0.09 -0.04 0.00 0.12 0.12 0.11 -0.02 8 1 -0.02 0.04 0.10 0.06 -0.04 0.18 0.02 0.29 -0.06 9 6 0.03 0.01 -0.01 0.01 0.00 -0.02 0.22 0.05 0.17 10 1 0.03 -0.02 -0.05 0.02 -0.01 -0.06 0.19 0.05 0.19 11 1 0.10 -0.02 0.01 0.07 -0.02 0.00 0.20 0.08 0.14 12 6 0.04 0.01 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 13 1 0.06 0.00 -0.03 0.08 0.01 -0.03 -0.24 -0.05 0.04 14 1 0.06 0.00 -0.02 0.08 0.00 -0.02 -0.27 -0.04 0.11 15 1 0.03 0.01 0.01 0.02 -0.01 0.05 0.10 0.07 -0.39 16 8 -0.02 0.05 -0.03 -0.05 0.06 -0.05 -0.02 0.02 0.04 17 8 0.06 -0.01 0.03 0.02 0.02 -0.03 -0.09 -0.01 0.01 18 1 -0.68 -0.12 -0.57 0.75 0.12 0.47 0.10 0.01 0.11 19 8 -0.05 0.12 0.00 -0.04 0.10 0.00 -0.12 0.02 0.00 20 8 0.02 0.01 0.00 0.03 -0.03 -0.03 -0.07 -0.16 -0.06 16 17 18 A A A Frequencies -- 633.8934 774.4146 857.4125 Red. masses -- 3.5211 1.3282 2.3107 Frc consts -- 0.8336 0.4693 1.0008 IR Inten -- 1.3681 1.7341 4.6488 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.29 0.17 0.00 -0.03 -0.04 -0.05 0.40 0.34 2 6 0.01 -0.10 -0.04 -0.01 -0.02 0.00 0.06 0.15 0.01 3 1 -0.18 -0.39 -0.13 0.00 0.04 0.00 -0.07 -0.35 -0.05 4 1 -0.22 -0.29 -0.04 -0.01 -0.07 -0.05 -0.13 0.23 0.28 5 6 0.22 -0.02 -0.05 0.00 -0.02 0.03 0.11 0.00 -0.11 6 1 0.09 -0.12 -0.12 0.02 0.00 0.04 0.19 -0.32 -0.07 7 6 -0.05 0.05 -0.07 -0.01 0.06 -0.01 -0.06 -0.08 0.14 8 1 -0.13 0.21 -0.10 0.00 -0.03 -0.02 -0.16 -0.17 0.07 9 6 -0.16 -0.02 -0.11 -0.01 0.12 0.01 -0.01 0.01 0.03 10 1 -0.19 -0.02 -0.10 -0.09 -0.23 -0.48 0.15 -0.01 -0.12 11 1 -0.15 -0.02 -0.11 0.17 -0.26 0.45 0.05 -0.05 0.09 12 6 -0.03 0.00 -0.01 0.00 0.03 0.01 0.02 0.02 -0.05 13 1 0.12 0.03 -0.01 0.20 -0.11 -0.34 0.18 0.00 -0.17 14 1 0.15 0.02 -0.06 -0.16 -0.22 0.31 0.07 -0.06 0.03 15 1 -0.09 -0.02 0.26 0.01 -0.18 0.00 -0.01 -0.07 0.08 16 8 0.15 0.05 0.18 0.02 0.01 0.02 -0.07 -0.04 -0.09 17 8 -0.13 -0.03 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.07 18 1 0.10 0.00 0.12 0.01 0.00 -0.01 -0.03 -0.01 0.05 19 8 0.00 0.06 0.05 0.01 -0.06 -0.04 0.02 -0.02 -0.03 20 8 0.03 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 924.4020 933.3564 947.9567 Red. masses -- 2.5692 2.6206 2.2290 Frc consts -- 1.2935 1.3450 1.1801 IR Inten -- 5.2276 10.8474 15.6290 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.28 0.04 0.00 0.06 0.06 -0.03 0.19 -0.08 2 6 -0.05 -0.02 -0.08 0.01 0.02 0.00 0.05 -0.05 0.06 3 1 0.09 -0.35 -0.02 0.00 -0.06 0.00 -0.08 0.29 0.01 4 1 0.02 0.32 0.27 -0.01 0.04 0.05 -0.01 -0.40 -0.29 5 6 -0.08 0.05 -0.03 0.02 -0.02 0.01 0.09 -0.03 0.06 6 1 -0.08 -0.20 -0.03 0.05 -0.08 0.02 0.23 0.13 0.14 7 6 -0.05 0.15 0.15 0.19 0.08 0.04 -0.05 0.17 0.00 8 1 -0.13 -0.07 0.07 0.49 0.09 0.21 -0.17 0.13 -0.07 9 6 -0.01 0.00 0.02 0.03 0.03 -0.17 -0.01 0.02 0.04 10 1 -0.12 0.01 0.10 0.06 0.04 -0.18 -0.29 -0.04 0.12 11 1 0.35 0.09 -0.12 0.15 0.04 -0.20 0.29 0.07 -0.06 12 6 0.00 -0.04 -0.04 -0.18 -0.04 0.15 0.03 -0.04 -0.04 13 1 -0.02 0.08 0.18 0.03 0.03 0.18 -0.13 0.05 0.20 14 1 0.25 0.14 -0.27 0.07 -0.02 0.09 0.14 0.13 -0.24 15 1 -0.06 0.11 0.17 -0.29 -0.08 0.55 0.02 0.17 -0.04 16 8 0.06 0.02 0.11 -0.05 -0.01 -0.06 -0.03 -0.02 -0.13 17 8 0.03 0.01 -0.07 -0.01 0.00 0.02 -0.05 -0.01 0.10 18 1 0.02 0.01 -0.04 -0.04 -0.01 -0.03 0.00 -0.01 0.04 19 8 0.05 -0.14 -0.10 -0.01 -0.02 -0.02 0.02 -0.08 -0.05 20 8 -0.02 0.02 0.02 -0.02 -0.03 -0.01 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 983.2288 1038.1622 1097.7579 Red. masses -- 2.8940 1.4532 2.6499 Frc consts -- 1.6484 0.9228 1.8814 IR Inten -- 5.6851 2.7670 15.4811 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.58 -0.25 0.00 0.00 -0.12 -0.02 0.14 0.07 2 6 -0.10 -0.08 -0.07 0.00 -0.04 0.04 0.01 0.06 0.04 3 1 0.18 -0.02 0.05 -0.02 0.22 0.03 -0.04 0.10 0.02 4 1 0.16 0.24 0.06 0.04 -0.19 -0.18 -0.03 0.01 0.02 5 6 0.00 0.13 -0.03 0.05 0.05 -0.04 -0.11 -0.12 -0.05 6 1 0.20 0.34 0.07 -0.09 0.31 -0.10 -0.12 -0.20 -0.06 7 6 0.01 -0.06 0.05 -0.01 -0.03 0.03 -0.14 -0.09 -0.09 8 1 -0.07 -0.07 0.00 -0.32 0.05 -0.15 -0.27 -0.11 -0.17 9 6 0.00 -0.02 0.01 0.04 -0.01 0.06 0.14 0.11 -0.03 10 1 0.24 0.06 -0.02 0.36 0.06 -0.04 0.15 -0.02 -0.23 11 1 -0.06 0.00 -0.01 0.20 0.05 -0.04 0.63 0.08 -0.07 12 6 -0.03 0.02 -0.02 -0.07 0.01 -0.05 -0.05 -0.07 0.07 13 1 0.17 0.01 -0.14 0.30 0.07 -0.12 -0.12 0.04 0.29 14 1 0.06 -0.05 0.05 0.25 -0.03 -0.05 0.07 0.06 -0.08 15 1 -0.07 -0.08 0.16 -0.19 -0.10 0.43 -0.08 0.09 0.15 16 8 0.15 0.04 -0.13 -0.07 -0.02 0.05 0.13 0.03 -0.01 17 8 -0.13 -0.02 0.17 0.03 0.00 -0.05 -0.03 0.00 0.04 18 1 0.06 -0.04 -0.03 -0.02 0.01 0.04 0.07 -0.01 -0.03 19 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1123.4477 1149.5385 1161.4630 Red. masses -- 2.5117 2.2048 2.2352 Frc consts -- 1.8678 1.7166 1.7765 IR Inten -- 8.5175 1.8930 8.6352 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.22 0.11 0.04 -0.32 -0.22 0.04 -0.24 0.00 2 6 0.10 -0.10 -0.07 -0.11 0.02 0.05 -0.05 -0.01 -0.07 3 1 -0.17 -0.39 -0.20 0.18 0.34 0.18 0.14 -0.21 0.00 4 1 -0.17 -0.33 -0.08 0.21 0.20 -0.03 0.04 0.22 0.11 5 6 -0.04 0.22 0.07 0.16 -0.04 -0.08 0.14 0.08 0.09 6 1 -0.02 0.30 0.09 0.25 -0.03 -0.03 0.25 0.13 0.15 7 6 -0.14 -0.02 0.04 -0.10 0.01 0.07 0.02 -0.11 -0.08 8 1 -0.03 -0.21 0.08 -0.23 0.14 0.00 0.08 -0.26 -0.06 9 6 0.08 -0.01 -0.11 0.03 -0.01 -0.13 -0.02 0.14 0.03 10 1 0.25 0.08 -0.09 0.12 0.06 -0.09 -0.28 -0.12 -0.19 11 1 0.09 0.04 -0.17 0.05 0.03 -0.18 0.27 -0.04 0.20 12 6 0.01 0.01 0.11 0.03 0.01 0.11 0.00 -0.09 -0.02 13 1 -0.16 -0.07 0.06 -0.22 -0.09 0.06 -0.12 0.05 0.29 14 1 -0.24 -0.04 0.20 -0.29 -0.02 0.20 0.14 0.14 -0.29 15 1 0.08 -0.02 -0.18 0.13 0.02 -0.27 -0.03 0.21 0.03 16 8 -0.03 -0.04 0.00 -0.06 0.00 0.05 -0.09 -0.02 0.01 17 8 0.02 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 18 1 -0.04 0.00 0.02 -0.03 0.01 0.06 -0.07 0.01 0.08 19 8 0.02 -0.03 0.00 0.00 -0.03 -0.02 0.01 0.05 0.04 20 8 0.01 0.02 0.01 0.02 0.02 0.00 -0.03 -0.02 0.00 28 29 30 A A A Frequencies -- 1185.1570 1280.1366 1301.3875 Red. masses -- 2.1460 5.9115 1.5384 Frc consts -- 1.7760 5.7077 1.5351 IR Inten -- 2.8993 7.3131 2.4217 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.15 0.12 -0.01 0.01 -0.15 0.00 0.01 0.17 2 6 -0.03 0.03 -0.06 -0.01 -0.02 0.06 0.01 0.02 -0.05 3 1 0.10 -0.24 -0.01 -0.04 0.16 0.04 0.04 -0.11 -0.04 4 1 -0.03 0.21 0.17 0.07 -0.11 -0.12 -0.07 0.10 0.13 5 6 0.04 -0.04 0.18 0.00 0.06 -0.08 0.00 -0.07 0.09 6 1 0.26 -0.39 0.29 0.21 -0.39 0.01 -0.31 0.34 -0.05 7 6 -0.07 0.10 -0.16 -0.05 0.02 -0.01 0.06 -0.01 0.06 8 1 -0.23 0.08 -0.26 0.26 -0.33 0.13 -0.48 0.50 -0.20 9 6 0.09 -0.09 0.03 0.01 -0.07 0.00 -0.04 0.01 -0.04 10 1 0.22 0.06 0.16 -0.19 -0.04 0.17 0.22 0.05 -0.16 11 1 -0.01 0.10 -0.19 0.12 0.08 -0.19 -0.14 -0.06 0.06 12 6 -0.05 0.06 0.00 -0.01 0.06 0.01 0.03 -0.03 0.02 13 1 0.19 0.01 -0.21 0.08 -0.01 -0.17 -0.13 -0.03 0.09 14 1 0.01 -0.11 0.18 -0.03 -0.07 0.14 -0.07 0.04 -0.05 15 1 -0.07 -0.16 0.13 0.01 -0.11 -0.03 0.04 0.04 -0.03 16 8 -0.04 0.00 -0.02 0.00 0.00 0.02 0.00 0.01 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.01 0.04 -0.02 0.00 -0.02 0.02 0.01 0.03 19 8 0.00 -0.01 0.02 0.35 0.19 -0.05 0.07 0.03 -0.03 20 8 0.00 0.00 0.00 -0.33 -0.17 0.07 -0.07 -0.03 0.01 31 32 33 A A A Frequencies -- 1316.6511 1354.1150 1374.8626 Red. masses -- 1.1806 1.3839 1.2753 Frc consts -- 1.2059 1.4951 1.4203 IR Inten -- 2.5805 7.4660 5.4806 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.09 -0.01 0.06 0.10 0.03 -0.12 -0.09 2 6 0.00 0.02 -0.03 0.01 0.01 -0.03 -0.01 0.00 0.02 3 1 0.04 -0.06 -0.01 0.02 -0.01 -0.03 -0.02 -0.05 0.01 4 1 -0.03 0.07 0.06 -0.04 0.10 0.11 0.00 -0.09 -0.09 5 6 0.02 -0.05 0.01 -0.01 -0.08 -0.03 0.02 0.08 0.04 6 1 -0.15 0.41 -0.06 0.32 0.52 0.16 -0.26 -0.41 -0.12 7 6 0.02 -0.04 0.02 -0.12 -0.01 -0.02 -0.04 -0.09 -0.02 8 1 0.00 -0.06 0.00 0.42 0.39 0.34 0.21 0.71 0.21 9 6 -0.02 -0.03 -0.01 0.07 0.01 0.02 -0.02 0.01 0.03 10 1 -0.48 -0.08 0.24 0.00 -0.01 0.05 -0.05 0.00 0.04 11 1 0.53 0.12 -0.27 -0.19 -0.04 0.11 0.25 0.02 -0.02 12 6 0.00 0.08 0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.01 13 1 0.04 -0.03 -0.20 0.12 0.05 0.02 0.04 -0.02 -0.08 14 1 -0.09 -0.07 0.19 0.11 -0.02 -0.03 0.05 0.03 -0.02 15 1 0.02 -0.14 -0.02 -0.04 0.03 0.02 0.01 -0.04 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.01 0.00 0.03 -0.04 0.00 0.02 -0.05 0.00 0.06 19 8 -0.01 0.01 0.01 0.03 -0.01 -0.03 0.01 -0.02 -0.03 20 8 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1391.4930 1405.9177 1419.1917 Red. masses -- 1.4392 1.3666 1.2811 Frc consts -- 1.6418 1.5915 1.5202 IR Inten -- 2.5454 4.9475 11.1246 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.06 -0.01 -0.12 0.29 0.04 -0.21 0.40 0.23 2 6 -0.02 0.00 0.00 0.02 -0.08 -0.02 -0.02 -0.11 -0.05 3 1 0.05 -0.02 0.03 -0.06 0.29 -0.04 0.19 0.46 0.06 4 1 0.03 -0.02 -0.05 0.06 0.16 0.20 0.18 0.33 0.26 5 6 0.05 0.02 0.03 -0.08 0.07 -0.03 0.05 0.01 0.03 6 1 -0.40 -0.06 -0.21 0.48 -0.18 0.25 -0.33 -0.05 -0.16 7 6 -0.05 -0.01 0.03 0.07 -0.07 0.03 -0.04 0.03 -0.02 8 1 -0.11 -0.08 0.00 -0.32 0.32 -0.16 0.21 -0.12 0.10 9 6 0.15 0.03 -0.05 0.03 0.02 -0.03 -0.02 -0.01 0.03 10 1 -0.50 -0.09 0.21 -0.33 -0.07 0.09 0.18 0.00 -0.09 11 1 -0.45 -0.09 0.18 -0.02 -0.01 0.01 0.04 0.04 -0.04 12 6 -0.02 0.01 -0.05 0.00 0.01 -0.02 0.01 0.00 -0.01 13 1 -0.05 0.11 0.17 -0.02 0.04 0.06 -0.05 0.00 0.03 14 1 -0.02 -0.15 0.14 -0.05 -0.08 0.10 -0.01 -0.01 0.01 15 1 -0.11 -0.05 0.28 -0.03 -0.01 0.07 0.01 -0.03 0.02 16 8 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1433.9376 1440.1636 1485.0914 Red. masses -- 1.2656 1.1212 1.0611 Frc consts -- 1.5332 1.3701 1.3789 IR Inten -- 13.8820 65.3564 12.6567 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.06 0.01 0.00 0.00 0.04 0.04 -0.19 0.45 2 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 3 1 -0.01 0.07 -0.01 0.04 -0.01 0.02 0.25 0.24 0.09 4 1 0.02 0.06 0.06 0.01 0.00 -0.02 -0.28 -0.21 0.00 5 6 0.01 0.01 0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 6 1 -0.11 -0.01 -0.05 -0.01 0.01 0.00 0.05 -0.05 0.00 7 6 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.13 -0.05 -0.06 0.02 0.07 0.02 0.00 -0.04 -0.01 9 6 0.05 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.05 10 1 -0.18 -0.05 0.03 0.00 0.00 0.01 0.08 0.31 0.38 11 1 -0.15 -0.02 0.03 0.04 0.00 0.00 0.18 -0.31 0.34 12 6 -0.09 -0.02 0.10 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.38 -0.10 -0.32 -0.03 0.01 0.02 -0.03 -0.03 -0.05 14 1 0.44 0.23 -0.28 -0.02 -0.02 0.02 0.02 0.04 -0.04 15 1 0.09 0.00 -0.51 -0.01 -0.01 0.03 -0.01 -0.04 0.01 16 8 0.00 0.00 0.00 -0.02 -0.05 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 18 1 0.05 0.00 -0.06 0.58 -0.02 -0.80 -0.02 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.6094 1507.3009 1514.0607 Red. masses -- 1.0577 1.0491 1.0492 Frc consts -- 1.4034 1.4044 1.4171 IR Inten -- 0.7211 5.8230 4.2912 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.45 -0.14 0.34 -0.05 0.06 -0.11 -0.14 2 6 -0.02 0.02 -0.02 -0.04 0.00 0.02 0.02 0.00 0.00 3 1 0.41 0.03 0.17 0.32 -0.37 0.15 -0.25 0.10 -0.11 4 1 -0.09 -0.23 -0.22 0.47 0.07 -0.38 -0.14 0.04 0.19 5 6 -0.02 0.02 -0.02 -0.03 -0.01 0.00 0.02 -0.01 0.01 6 1 0.05 -0.04 0.01 0.05 0.04 0.05 -0.03 0.01 -0.01 7 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 0.00 -0.03 0.03 -0.02 0.01 -0.03 0.00 9 6 0.00 0.00 0.04 -0.01 0.00 -0.02 -0.03 0.01 -0.01 10 1 -0.06 -0.24 -0.31 0.06 0.14 0.15 0.08 0.07 0.01 11 1 -0.14 0.25 -0.28 0.08 -0.14 0.16 0.06 -0.05 0.05 12 6 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.03 -0.02 13 1 0.09 0.13 0.18 -0.11 0.02 0.08 -0.13 0.19 0.38 14 1 0.14 -0.15 0.15 0.21 -0.06 0.04 0.48 -0.29 0.26 15 1 0.04 0.00 -0.16 0.03 -0.21 -0.09 0.08 -0.35 -0.29 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 0.02 -0.01 0.00 0.02 0.01 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 -- 1515.9978 3057.4894 3064.8589 Red. masses -- 1.0493 1.0368 1.0360 Frc consts -- 1.4208 5.7107 5.7339 IR Inten -- 9.1457 13.9174 10.3887 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.06 -0.06 0.01 0.00 0.00 0.57 0.20 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 3 1 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.23 -0.02 0.54 4 1 0.07 0.04 -0.01 0.00 0.00 0.00 -0.28 0.32 -0.29 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.07 -0.01 -0.03 -0.04 0.00 0.07 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 9 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.04 0.11 0.13 0.02 -0.04 0.03 -0.04 0.09 -0.05 11 1 0.13 -0.09 0.06 0.00 0.02 0.02 -0.01 -0.10 -0.08 12 6 -0.02 -0.04 -0.02 -0.02 -0.01 0.04 0.00 0.00 0.00 13 1 0.55 0.27 0.23 -0.16 0.55 -0.29 0.00 0.00 0.00 14 1 -0.18 -0.22 0.25 -0.06 -0.42 -0.36 0.00 0.01 0.01 15 1 0.00 0.56 -0.19 0.49 0.02 0.14 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 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 46 47 48 A A A Frequencies -- 3070.7527 3084.4482 3106.0086 Red. masses -- 1.0617 1.0840 1.1010 Frc consts -- 5.8987 6.0761 6.2579 IR Inten -- 15.7426 4.9954 2.4900 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.03 0.00 0.05 0.01 0.00 -0.03 -0.01 0.00 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 3 1 0.04 0.00 -0.10 0.04 0.01 -0.10 -0.02 0.00 0.04 4 1 0.05 -0.06 0.06 -0.02 0.02 -0.02 -0.02 0.02 -0.02 5 6 0.00 0.00 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 6 1 0.03 0.00 -0.05 -0.44 -0.03 0.85 -0.01 0.00 0.01 7 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 8 1 -0.07 -0.01 0.14 0.10 0.02 -0.17 0.14 0.03 -0.24 9 6 0.03 -0.01 0.06 0.00 0.00 0.01 0.01 -0.08 -0.01 10 1 -0.25 0.59 -0.36 -0.02 0.04 -0.03 -0.20 0.45 -0.30 11 1 -0.04 -0.49 -0.37 -0.01 -0.08 -0.06 0.05 0.50 0.40 12 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.24 0.13 14 1 0.00 -0.01 -0.01 0.01 0.07 0.06 -0.03 -0.20 -0.18 15 1 0.12 0.01 0.04 -0.07 -0.01 -0.02 0.08 0.01 0.02 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 -- 3110.5218 3130.7857 3137.8996 Red. masses -- 1.0866 1.1019 1.1026 Frc consts -- 6.1941 6.3633 6.3967 IR Inten -- 10.3330 36.4523 17.5625 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 0.00 -0.07 -0.03 0.00 -0.08 -0.03 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 1 0.01 0.00 -0.03 -0.03 0.00 0.06 -0.02 0.00 0.06 4 1 -0.02 0.03 -0.02 -0.01 0.01 -0.01 -0.02 0.03 -0.03 5 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 -0.01 0.19 0.02 0.00 -0.05 0.00 0.00 0.01 7 6 0.04 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.46 -0.09 0.79 0.01 0.00 -0.02 -0.02 0.00 0.03 9 6 0.00 -0.02 -0.01 0.01 -0.03 0.00 0.00 -0.02 -0.01 10 1 -0.02 0.05 -0.03 -0.10 0.23 -0.15 -0.03 0.06 -0.04 11 1 0.03 0.22 0.17 0.02 0.16 0.13 0.01 0.16 0.13 12 6 0.00 0.01 0.00 0.06 -0.06 0.02 -0.05 -0.06 -0.05 13 1 0.02 -0.05 0.03 -0.16 0.58 -0.31 -0.04 0.10 -0.07 14 1 -0.01 -0.07 -0.06 0.04 0.18 0.18 0.07 0.54 0.47 15 1 -0.04 0.00 -0.01 -0.55 -0.04 -0.15 0.60 0.02 0.16 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 -- 3143.5937 3152.2093 3729.8322 Red. masses -- 1.1020 1.1030 1.0679 Frc consts -- 6.4161 6.4576 8.7529 IR Inten -- 15.6972 11.8246 71.2911 Atom AN X Y Z X Y Z X Y Z 1 1 0.71 0.25 0.05 -0.16 -0.07 0.00 0.00 0.00 0.00 2 6 -0.09 -0.01 0.03 0.03 -0.04 0.08 0.00 0.00 0.00 3 1 0.21 0.02 -0.54 0.22 0.01 -0.48 0.00 0.00 0.00 4 1 0.10 -0.15 0.13 -0.44 0.52 -0.45 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.05 0.00 -0.10 0.04 0.00 -0.08 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 0.01 0.01 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.01 0.07 0.06 0.00 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.07 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.02 0.00 0.01 -0.01 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 -0.06 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.99 -0.13 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 -- 878.191131297.161941892.15804 X 0.99977 0.01879 -0.01021 Y -0.01879 0.99982 -0.00061 Z 0.01020 0.00080 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09863 0.06677 0.04578 Rotational constants (GHZ): 2.05507 1.39130 0.95380 Zero-point vibrational energy 438460.9 (Joules/Mol) 104.79466 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 126.87 158.37 181.84 229.49 281.26 (Kelvin) 288.86 336.12 397.19 414.06 487.58 552.54 637.79 724.82 766.72 841.25 912.03 1114.21 1233.62 1330.01 1342.89 1363.90 1414.65 1493.68 1579.43 1616.39 1653.93 1671.08 1705.17 1841.83 1872.40 1894.36 1948.27 1978.12 2002.05 2022.80 2041.90 2063.11 2072.07 2136.71 2159.04 2168.67 2178.39 2181.18 4399.04 4409.64 4418.12 4437.83 4468.85 4475.34 4504.50 4514.73 4522.92 4535.32 5366.39 Zero-point correction= 0.167001 (Hartree/Particle) Thermal correction to Energy= 0.177422 Thermal correction to Enthalpy= 0.178366 Thermal correction to Gibbs Free Energy= 0.131093 Sum of electronic and zero-point Energies= -497.697853 Sum of electronic and thermal Energies= -497.687432 Sum of electronic and thermal Enthalpies= -497.686488 Sum of electronic and thermal Free Energies= -497.733761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.334 37.620 99.494 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.157 Vibrational 109.557 31.659 28.346 Vibration 1 0.601 1.957 3.700 Vibration 2 0.606 1.941 3.268 Vibration 3 0.611 1.927 3.000 Vibration 4 0.621 1.892 2.556 Vibration 5 0.636 1.846 2.175 Vibration 6 0.638 1.839 2.126 Vibration 7 0.654 1.789 1.851 Vibration 8 0.678 1.718 1.558 Vibration 9 0.685 1.696 1.487 Vibration 10 0.719 1.598 1.217 Vibration 11 0.753 1.504 1.023 Vibration 12 0.803 1.376 0.816 Vibration 13 0.859 1.242 0.649 Vibration 14 0.888 1.177 0.581 Vibration 15 0.942 1.064 0.477 Q Log10(Q) Ln(Q) Total Bot 0.502839D-60 -60.298571 -138.842590 Total V=0 0.328365D+17 16.516357 38.030317 Vib (Bot) 0.775371D-74 -74.110491 -170.645711 Vib (Bot) 1 0.233238D+01 0.367799 0.846889 Vib (Bot) 2 0.186072D+01 0.269681 0.620963 Vib (Bot) 3 0.161445D+01 0.208024 0.478994 Vib (Bot) 4 0.126766D+01 0.103003 0.237173 Vib (Bot) 5 0.102176D+01 0.009348 0.021524 Vib (Bot) 6 0.992880D+00 -0.003103 -0.007145 Vib (Bot) 7 0.841736D+00 -0.074824 -0.172289 Vib (Bot) 8 0.697889D+00 -0.156214 -0.359695 Vib (Bot) 9 0.665300D+00 -0.176982 -0.407517 Vib (Bot) 10 0.548311D+00 -0.260973 -0.600912 Vib (Bot) 11 0.469473D+00 -0.328390 -0.756145 Vib (Bot) 12 0.388955D+00 -0.410100 -0.944290 Vib (Bot) 13 0.325151D+00 -0.487915 -1.123466 Vib (Bot) 14 0.299304D+00 -0.523888 -1.206296 Vib (Bot) 15 0.259391D+00 -0.586045 -1.349419 Vib (V=0) 0.506334D+03 2.704437 6.227196 Vib (V=0) 1 0.288537D+01 0.460202 1.059654 Vib (V=0) 2 0.242673D+01 0.385021 0.886543 Vib (V=0) 3 0.219010D+01 0.340464 0.783948 Vib (V=0) 4 0.186270D+01 0.270144 0.622029 Vib (V=0) 5 0.163754D+01 0.214191 0.493193 Vib (V=0) 6 0.161167D+01 0.207276 0.477271 Vib (V=0) 7 0.147904D+01 0.169980 0.391393 Vib (V=0) 8 0.135852D+01 0.133065 0.306393 Vib (V=0) 9 0.133224D+01 0.124583 0.286862 Vib (V=0) 10 0.124205D+01 0.094141 0.216767 Vib (V=0) 11 0.118586D+01 0.074034 0.170469 Vib (V=0) 12 0.113347D+01 0.054411 0.125285 Vib (V=0) 13 0.109643D+01 0.039979 0.092055 Vib (V=0) 14 0.108274D+01 0.034523 0.079492 Vib (V=0) 15 0.106328D+01 0.026647 0.061358 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.525553D+06 5.720617 13.172207 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000487 0.000002970 -0.000001983 2 6 0.000012865 0.000001096 0.000013165 3 1 0.000001127 0.000002140 -0.000001719 4 1 0.000000681 -0.000004407 -0.000002159 5 6 -0.000021397 -0.000016957 -0.000003117 6 1 0.000016604 -0.000000028 -0.000000934 7 6 -0.000017686 -0.000005049 -0.000005150 8 1 0.000003506 0.000010090 0.000000472 9 6 0.000005331 -0.000002716 -0.000003374 10 1 -0.000002764 0.000000000 0.000002659 11 1 -0.000000680 0.000001167 -0.000002479 12 6 -0.000002972 -0.000001603 -0.000004748 13 1 -0.000002630 -0.000001087 -0.000000904 14 1 0.000001084 0.000000336 0.000002414 15 1 -0.000000531 -0.000000521 0.000002249 16 8 0.000031873 -0.000004200 -0.000024770 17 8 -0.000043996 0.000002797 0.000032144 18 1 0.000003842 0.000004925 -0.000002058 19 8 0.000028189 0.000014245 -0.000000041 20 8 -0.000011961 -0.000003198 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043996 RMS 0.000011431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046583 RMS 0.000008252 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 --- 0.00203 0.00245 0.00448 0.00738 0.00810 Eigenvalues --- 0.01696 0.03385 0.03547 0.03884 0.03891 Eigenvalues --- 0.04347 0.04492 0.04597 0.04608 0.04682 Eigenvalues --- 0.05542 0.06254 0.06405 0.07048 0.07567 Eigenvalues --- 0.10671 0.12278 0.12374 0.13294 0.14398 Eigenvalues --- 0.14660 0.16146 0.16951 0.18541 0.19616 Eigenvalues --- 0.20617 0.22192 0.22706 0.25020 0.28416 Eigenvalues --- 0.29215 0.29655 0.31763 0.33232 0.33589 Eigenvalues --- 0.33725 0.34169 0.34191 0.34336 0.34446 Eigenvalues --- 0.34619 0.34871 0.35020 0.35107 0.36171 Eigenvalues --- 0.40730 0.46440 0.50346 0.54624 Angle between quadratic step and forces= 73.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029637 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R2 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R3 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R4 2.87310 0.00001 0.00000 0.00004 0.00004 2.87314 R5 2.06361 0.00001 0.00000 0.00002 0.00002 2.06363 R6 2.89347 -0.00002 0.00000 -0.00004 -0.00004 2.89343 R7 2.67587 0.00001 0.00000 -0.00007 -0.00007 2.67580 R8 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R9 2.87527 0.00000 0.00000 0.00003 0.00003 2.87530 R10 2.75013 -0.00001 0.00000 -0.00009 -0.00009 2.75004 R11 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 R12 2.06096 0.00000 0.00000 -0.00001 -0.00001 2.06096 R13 2.88169 0.00000 0.00000 0.00000 0.00000 2.88170 R14 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R15 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05885 R16 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R17 2.68998 0.00005 0.00000 0.00015 0.00015 2.69013 R18 1.82951 0.00000 0.00000 -0.00001 -0.00001 1.82950 R19 2.45766 0.00001 0.00000 0.00004 0.00004 2.45770 A1 1.89943 0.00000 0.00000 0.00001 0.00001 1.89944 A2 1.89241 0.00000 0.00000 -0.00001 -0.00001 1.89240 A3 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A4 1.89278 0.00000 0.00000 -0.00001 -0.00001 1.89277 A5 1.93615 0.00000 0.00000 0.00006 0.00006 1.93621 A6 1.90394 -0.00001 0.00000 -0.00006 -0.00006 1.90389 A7 1.92325 0.00001 0.00000 -0.00005 -0.00005 1.92320 A8 1.95111 -0.00001 0.00000 -0.00011 -0.00011 1.95100 A9 1.95772 0.00000 0.00000 0.00009 0.00009 1.95781 A10 1.90206 -0.00001 0.00000 -0.00008 -0.00008 1.90199 A11 1.76725 0.00000 0.00000 0.00005 0.00005 1.76730 A12 1.95342 0.00002 0.00000 0.00010 0.00010 1.95353 A13 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A14 2.00790 -0.00001 0.00000 -0.00010 -0.00010 2.00780 A15 1.90784 0.00001 0.00000 0.00008 0.00008 1.90792 A16 1.92191 0.00001 0.00000 0.00000 0.00000 1.92191 A17 1.85218 0.00001 0.00000 0.00011 0.00011 1.85229 A18 1.85638 -0.00001 0.00000 -0.00007 -0.00007 1.85630 A19 1.87117 0.00000 0.00000 0.00000 0.00000 1.87117 A20 1.87821 0.00000 0.00000 0.00001 0.00001 1.87822 A21 2.01254 -0.00001 0.00000 -0.00003 -0.00003 2.01251 A22 1.85363 0.00000 0.00000 0.00001 0.00001 1.85365 A23 1.91708 0.00000 0.00000 0.00003 0.00003 1.91710 A24 1.92386 0.00000 0.00000 -0.00002 -0.00002 1.92384 A25 1.95241 0.00000 0.00000 0.00000 0.00000 1.95240 A26 1.94269 0.00000 0.00000 0.00001 0.00001 1.94270 A27 1.92242 0.00000 0.00000 -0.00002 -0.00002 1.92240 A28 1.88616 0.00000 0.00000 0.00000 0.00000 1.88617 A29 1.87492 0.00000 0.00000 0.00000 0.00000 1.87493 A30 1.88248 0.00000 0.00000 0.00001 0.00001 1.88249 A31 1.91179 0.00003 0.00000 0.00004 0.00004 1.91182 A32 1.74855 -0.00001 0.00000 -0.00008 -0.00008 1.74847 A33 1.97010 0.00000 0.00000 -0.00003 -0.00003 1.97006 D1 -0.96145 0.00001 0.00000 0.00070 0.00070 -0.96075 D2 1.15649 -0.00001 0.00000 0.00050 0.00050 1.15699 D3 -2.91604 0.00000 0.00000 0.00062 0.00062 -2.91542 D4 -3.07608 0.00001 0.00000 0.00064 0.00064 -3.07544 D5 -0.95814 -0.00001 0.00000 0.00044 0.00044 -0.95771 D6 1.25251 0.00000 0.00000 0.00056 0.00056 1.25307 D7 1.12319 0.00001 0.00000 0.00066 0.00066 1.12384 D8 -3.04206 -0.00001 0.00000 0.00045 0.00045 -3.04161 D9 -0.83141 0.00000 0.00000 0.00058 0.00058 -0.83083 D10 1.10460 0.00000 0.00000 -0.00018 -0.00018 1.10442 D11 -1.07009 0.00000 0.00000 -0.00011 -0.00011 -1.07020 D12 3.12652 0.00001 0.00000 0.00000 0.00000 3.12652 D13 -3.04844 -0.00001 0.00000 -0.00037 -0.00037 -3.04880 D14 1.06005 -0.00001 0.00000 -0.00029 -0.00029 1.05976 D15 -1.02652 0.00000 0.00000 -0.00019 -0.00019 -1.02671 D16 -1.10838 0.00000 0.00000 -0.00030 -0.00030 -1.10868 D17 3.00012 0.00000 0.00000 -0.00023 -0.00023 2.99989 D18 0.91354 0.00001 0.00000 -0.00013 -0.00013 0.91341 D19 -1.14167 0.00002 0.00000 0.00039 0.00039 -1.14128 D20 3.09142 0.00001 0.00000 0.00038 0.00038 3.09180 D21 1.06773 0.00001 0.00000 0.00041 0.00041 1.06813 D22 -3.05899 0.00000 0.00000 -0.00013 -0.00013 -3.05912 D23 1.23656 0.00000 0.00000 -0.00015 -0.00015 1.23641 D24 -0.91833 0.00000 0.00000 -0.00011 -0.00011 -0.91844 D25 1.05542 0.00000 0.00000 -0.00005 -0.00005 1.05537 D26 -0.93221 0.00000 0.00000 -0.00007 -0.00007 -0.93229 D27 -3.08711 0.00000 0.00000 -0.00004 -0.00004 -3.08714 D28 -0.94415 0.00000 0.00000 -0.00014 -0.00014 -0.94429 D29 -2.93178 0.00000 0.00000 -0.00016 -0.00016 -2.93194 D30 1.19652 0.00000 0.00000 -0.00012 -0.00012 1.19639 D31 -1.44863 0.00000 0.00000 0.00044 0.00044 -1.44819 D32 0.61027 0.00000 0.00000 0.00054 0.00054 0.61081 D33 2.65681 0.00001 0.00000 0.00056 0.00056 2.65736 D34 1.16149 0.00000 0.00000 -0.00016 -0.00016 1.16133 D35 -0.95059 0.00000 0.00000 -0.00017 -0.00017 -0.95077 D36 -3.03775 0.00000 0.00000 -0.00017 -0.00017 -3.03792 D37 -3.00571 0.00000 0.00000 -0.00016 -0.00016 -3.00586 D38 1.16539 0.00000 0.00000 -0.00017 -0.00017 1.16522 D39 -0.92176 0.00000 0.00000 -0.00017 -0.00017 -0.92194 D40 -0.96908 0.00000 0.00000 -0.00013 -0.00013 -0.96922 D41 -3.08117 0.00000 0.00000 -0.00015 -0.00015 -3.08132 D42 1.11486 0.00000 0.00000 -0.00015 -0.00015 1.11471 D43 -1.69107 0.00000 0.00000 0.00010 0.00010 -1.69097 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-2.616919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5204 -DE/DX = 0.0 ! ! R5 R(5,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5312 -DE/DX = 0.0 ! ! R7 R(5,16) 1.416 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0893 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5215 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4553 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4235 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9681 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3005 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8291 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.427 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0436 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4483 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9334 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.088 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1938 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.7903 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.1689 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9803 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.2559 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.923 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.4712 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.044 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.3109 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1171 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.1219 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.3626 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.21 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.6135 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.3099 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2054 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.8403 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2293 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.8646 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.3079 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.1468 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0691 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.4252 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8584 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.5372 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.1847 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.8782 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.0871 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.262 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -167.077 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.2465 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.8974 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 71.7636 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.3539 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.297 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -47.636 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 63.2891 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.3117 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 179.1364 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -174.6626 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.7367 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -58.8153 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.5053 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 171.8939 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 52.3419 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.4132 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 177.1252 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.1762 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -175.2673 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 70.8497 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -52.6165 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 60.4711 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -53.412 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -176.8781 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -54.0955 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -167.9785 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 68.5553 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -83.0004 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 34.9658 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 152.2238 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 66.5486 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -54.465 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -174.0502 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -172.2143 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 66.772 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -52.8132 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -55.5244 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -176.5381 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 63.8767 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 10:41:21 2017.