Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105297/Gau-41446.inp" -scrdir="/scratch/8105297/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 41468. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-p12.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 -0.70672 1.04185 2.10352 6 -1.29903 0.28125 1.58427 1 -1.09852 -0.69342 2.04054 1 -2.35987 0.51564 1.71362 6 -0.94931 0.29138 0.10463 1 -1.25853 1.22915 -0.36263 6 0.52817 0.02182 -0.24734 1 0.61883 -0.01305 -1.34169 6 1.12353 -1.25052 0.36474 1 0.40774 -2.06382 0.1926 1 1.20333 -1.12279 1.45128 6 2.49029 -1.6241 -0.22178 1 3.22889 -0.83497 -0.04635 1 2.42367 -1.79475 -1.3036 1 2.86703 -2.54527 0.23692 8 -1.69684 -0.77101 -0.59317 8 -2.96296 -0.44135 -0.79131 8 1.33749 1.09876 0.2447 8 1.00315 2.29867 -0.51754 1 1.86551 2.48195 -0.9328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0941 estimate D2E/DX2 ! ! R4 R(2,5) 1.5204 estimate D2E/DX2 ! ! R5 R(5,6) 1.0924 estimate D2E/DX2 ! ! R6 R(5,7) 1.5426 estimate D2E/DX2 ! ! R7 R(5,16) 1.4746 estimate D2E/DX2 ! ! R8 R(7,8) 1.0987 estimate D2E/DX2 ! ! R9 R(7,9) 1.5323 estimate D2E/DX2 ! ! R10 R(7,18) 1.4342 estimate D2E/DX2 ! ! R11 R(9,10) 1.097 estimate D2E/DX2 ! ! R12 R(9,11) 1.0969 estimate D2E/DX2 ! ! R13 R(9,12) 1.5335 estimate D2E/DX2 ! ! R14 R(12,13) 1.095 estimate D2E/DX2 ! ! R15 R(12,14) 1.0972 estimate D2E/DX2 ! ! R16 R(12,15) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.3233 estimate D2E/DX2 ! ! R18 R(18,19) 1.4603 estimate D2E/DX2 ! ! R19 R(19,20) 0.9745 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7685 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.64 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.4164 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6065 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.6792 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6724 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.9073 estimate D2E/DX2 ! ! A8 A(2,5,7) 116.18 estimate D2E/DX2 ! ! A9 A(2,5,16) 109.8228 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.8773 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.8177 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.5769 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.1718 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.221 estimate D2E/DX2 ! ! A15 A(5,7,18) 109.3293 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.8444 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.6022 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.4985 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.4213 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.1015 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.3161 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8115 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.9336 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0214 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3674 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.1539 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.5542 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1194 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.8689 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6282 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.1124 estimate D2E/DX2 ! ! A32 A(7,18,19) 107.9825 estimate D2E/DX2 ! ! A33 A(18,19,20) 100.0408 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -65.9548 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.057 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 177.438 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 173.5655 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -61.4228 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 56.9582 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 53.1176 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 178.1293 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -63.4896 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 175.9547 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 52.6193 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -65.9506 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -58.0047 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 178.66 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 60.0901 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 54.7368 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -68.5985 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 172.8316 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 76.7101 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -43.0512 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -157.9574 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 47.136 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -68.2974 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 168.7599 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -75.3083 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 169.2584 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 46.3156 estimate D2E/DX2 ! ! D28 D(18,7,9,10) 167.8193 estimate D2E/DX2 ! ! D29 D(18,7,9,11) 52.3859 estimate D2E/DX2 ! ! D30 D(18,7,9,12) -70.5569 estimate D2E/DX2 ! ! D31 D(5,7,18,19) -67.3272 estimate D2E/DX2 ! ! D32 D(8,7,18,19) 50.498 estimate D2E/DX2 ! ! D33 D(9,7,18,19) 168.2099 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.8526 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.776 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.2408 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -178.9419 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 60.4295 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -59.0352 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -61.5809 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 177.7906 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.3258 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -118.0597 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 -0.706717 1.041855 2.103518 2 6 0 -1.299029 0.281250 1.584274 3 1 0 -1.098520 -0.693423 2.040536 4 1 0 -2.359871 0.515642 1.713618 5 6 0 -0.949306 0.291379 0.104627 6 1 0 -1.258530 1.229154 -0.362626 7 6 0 0.528168 0.021816 -0.247339 8 1 0 0.618834 -0.013053 -1.341688 9 6 0 1.123530 -1.250522 0.364735 10 1 0 0.407735 -2.063817 0.192600 11 1 0 1.203334 -1.122790 1.451281 12 6 0 2.490291 -1.624098 -0.221776 13 1 0 3.228890 -0.834970 -0.046351 14 1 0 2.423671 -1.794751 -1.303599 15 1 0 2.867028 -2.545265 0.236924 16 8 0 -1.696837 -0.771012 -0.593166 17 8 0 -2.962961 -0.441348 -0.791311 18 8 0 1.337491 1.098755 0.244697 19 8 0 1.003146 2.298671 -0.517537 20 1 0 1.865508 2.481950 -0.932804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094974 0.000000 3 H 1.780075 1.094699 0.000000 4 H 1.778156 1.094100 1.777560 0.000000 5 C 2.148867 1.520449 2.177118 2.151474 0.000000 6 H 2.534057 2.165775 3.081735 2.456184 1.092413 7 C 2.844635 2.600146 2.896904 3.525618 1.542554 8 H 3.839188 3.510850 3.853784 4.299662 2.154894 9 C 3.410009 3.114866 2.838340 4.131937 2.596491 10 H 3.812979 3.217008 2.749846 4.077591 2.719604 11 H 2.959628 2.872427 2.414562 3.930612 2.906408 12 C 4.768140 4.609893 4.343245 5.643431 3.950496 13 H 4.861421 4.940338 4.806413 6.012977 4.329986 14 H 5.427164 5.148600 4.980160 6.109320 4.208564 15 H 5.396597 5.211580 4.733699 6.234601 4.756938 16 O 3.396900 2.450867 2.701923 2.723297 1.474582 17 O 3.958606 2.989017 3.399859 2.748494 2.322585 18 O 2.763556 3.068227 3.517256 4.020974 2.429180 19 O 3.372410 3.713167 4.462439 4.412157 2.868515 20 H 4.231958 4.603592 5.263953 5.359454 3.714572 6 7 8 9 10 6 H 0.000000 7 C 2.159455 0.000000 8 H 2.454819 1.098652 0.000000 9 C 3.514549 1.532297 2.167470 0.000000 10 H 3.732074 2.134928 2.569871 1.097015 0.000000 11 H 3.857807 2.156683 3.061671 1.096935 1.761473 12 C 4.713231 2.561174 2.711461 1.533489 2.168433 13 H 4.949503 2.840489 3.027513 2.184998 3.086435 14 H 4.856752 2.829935 2.536402 2.184008 2.524877 15 H 5.623693 3.506377 3.736106 2.175426 2.506368 16 O 2.060564 2.387220 2.548945 3.016948 2.591910 17 O 2.424754 3.563483 3.649056 4.323264 3.868085 18 O 2.669301 1.434190 2.066205 2.362052 3.296820 19 O 2.506600 2.341512 2.484147 3.659189 4.459833 20 H 3.413827 2.882811 2.818940 4.020633 4.904654 11 12 13 14 15 11 H 0.000000 12 C 2.169490 0.000000 13 H 2.535472 1.095000 0.000000 14 H 3.087089 1.097225 1.774889 0.000000 15 H 2.503193 1.095849 1.770960 1.770042 0.000000 16 O 3.565740 4.289257 4.956398 4.304805 4.966476 17 O 4.780334 5.609031 6.248914 5.577629 6.282715 18 O 2.531621 2.993405 2.720550 3.456788 3.952015 19 O 3.952558 4.205614 3.872423 4.403622 5.244710 20 H 4.372240 4.213733 3.694126 4.328880 5.257775 16 17 18 19 20 16 O 0.000000 17 O 1.323257 0.000000 18 O 3.661310 4.683921 0.000000 19 O 4.088836 4.828319 1.460338 0.000000 20 H 4.836054 5.646220 1.891703 0.974529 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 -0.706717 1.041855 2.103518 2 6 0 -1.299029 0.281250 1.584274 3 1 0 -1.098520 -0.693423 2.040536 4 1 0 -2.359871 0.515642 1.713618 5 6 0 -0.949306 0.291379 0.104627 6 1 0 -1.258530 1.229154 -0.362626 7 6 0 0.528168 0.021816 -0.247339 8 1 0 0.618834 -0.013053 -1.341688 9 6 0 1.123530 -1.250522 0.364735 10 1 0 0.407735 -2.063817 0.192600 11 1 0 1.203334 -1.122790 1.451281 12 6 0 2.490291 -1.624099 -0.221776 13 1 0 3.228890 -0.834971 -0.046351 14 1 0 2.423671 -1.794752 -1.303599 15 1 0 2.867028 -2.545266 0.236924 16 8 0 -1.696837 -0.771012 -0.593166 17 8 0 -2.962961 -0.441348 -0.791311 18 8 0 1.337491 1.098755 0.244697 19 8 0 1.003146 2.298671 -0.517537 20 1 0 1.865508 2.481950 -0.932804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9051984 1.0813843 0.8585469 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 496.4324280272 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 = 496.4205540826 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-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) = -497.860547377 A.U. after 20 cycles NFock= 20 Conv=0.36D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -- -19.37142 -19.32970 -19.32504 -19.32489 -10.36111 Alpha occ. eigenvalues -- -10.35871 -10.30258 -10.28976 -10.28635 -1.29145 Alpha occ. eigenvalues -- -1.23453 -1.03892 -0.98702 -0.88646 -0.85474 Alpha occ. eigenvalues -- -0.78842 -0.73173 -0.67816 -0.63452 -0.61942 Alpha occ. eigenvalues -- -0.60322 -0.59006 -0.56618 -0.54266 -0.53046 Alpha occ. eigenvalues -- -0.52644 -0.50081 -0.48577 -0.47334 -0.46888 Alpha occ. eigenvalues -- -0.45269 -0.43925 -0.42275 -0.40873 -0.37560 Alpha occ. eigenvalues -- -0.36849 -0.36347 Alpha virt. eigenvalues -- 0.02674 0.03289 0.03774 0.04380 0.05245 Alpha virt. eigenvalues -- 0.05480 0.05842 0.06135 0.06667 0.07718 Alpha virt. eigenvalues -- 0.08137 0.08586 0.09938 0.10508 0.11313 Alpha virt. eigenvalues -- 0.11642 0.11912 0.12360 0.12863 0.12928 Alpha virt. eigenvalues -- 0.13738 0.13946 0.14089 0.14848 0.15104 Alpha virt. eigenvalues -- 0.15385 0.15660 0.16330 0.16703 0.17971 Alpha virt. eigenvalues -- 0.18341 0.19305 0.19444 0.19654 0.20238 Alpha virt. eigenvalues -- 0.20318 0.21679 0.21869 0.22304 0.23268 Alpha virt. eigenvalues -- 0.23443 0.23927 0.24409 0.24516 0.25363 Alpha virt. eigenvalues -- 0.25772 0.25990 0.26940 0.27370 0.27868 Alpha virt. eigenvalues -- 0.28342 0.28903 0.30189 0.30381 0.30895 Alpha virt. eigenvalues -- 0.31597 0.31633 0.32351 0.32421 0.33087 Alpha virt. eigenvalues -- 0.33262 0.34018 0.34673 0.35175 0.35410 Alpha virt. eigenvalues -- 0.36050 0.36454 0.36714 0.37201 0.37719 Alpha virt. eigenvalues -- 0.38172 0.38570 0.38897 0.39501 0.39891 Alpha virt. eigenvalues -- 0.40164 0.40558 0.40810 0.41653 0.41936 Alpha virt. eigenvalues -- 0.42631 0.43018 0.43673 0.44423 0.44690 Alpha virt. eigenvalues -- 0.45082 0.45758 0.45947 0.46381 0.46836 Alpha virt. eigenvalues -- 0.47789 0.48251 0.48791 0.48858 0.50024 Alpha virt. eigenvalues -- 0.50562 0.51227 0.51857 0.52118 0.52316 Alpha virt. eigenvalues -- 0.53150 0.53954 0.54999 0.55303 0.55817 Alpha virt. eigenvalues -- 0.56222 0.56768 0.57124 0.57722 0.58369 Alpha virt. eigenvalues -- 0.58761 0.59465 0.60393 0.60565 0.61000 Alpha virt. eigenvalues -- 0.62189 0.62773 0.63633 0.64320 0.65647 Alpha virt. eigenvalues -- 0.66147 0.66852 0.67051 0.67858 0.69566 Alpha virt. eigenvalues -- 0.70441 0.70892 0.71800 0.72152 0.73306 Alpha virt. eigenvalues -- 0.73648 0.74470 0.75215 0.75988 0.76406 Alpha virt. eigenvalues -- 0.76906 0.77677 0.78433 0.78477 0.79990 Alpha virt. eigenvalues -- 0.80324 0.80800 0.81061 0.81375 0.81680 Alpha virt. eigenvalues -- 0.82738 0.83679 0.84479 0.84955 0.85542 Alpha virt. eigenvalues -- 0.86212 0.86994 0.87763 0.88312 0.88561 Alpha virt. eigenvalues -- 0.88901 0.89794 0.90482 0.90881 0.91059 Alpha virt. eigenvalues -- 0.92098 0.92157 0.92987 0.94033 0.94330 Alpha virt. eigenvalues -- 0.94744 0.95786 0.96214 0.96232 0.97787 Alpha virt. eigenvalues -- 0.98199 0.99080 0.99698 0.99897 1.00551 Alpha virt. eigenvalues -- 1.01956 1.02195 1.02745 1.03015 1.03356 Alpha virt. eigenvalues -- 1.04107 1.05515 1.05886 1.06198 1.06369 Alpha virt. eigenvalues -- 1.07410 1.08087 1.08552 1.10226 1.10555 Alpha virt. eigenvalues -- 1.11168 1.12205 1.12753 1.13172 1.13453 Alpha virt. eigenvalues -- 1.14346 1.15734 1.16267 1.16443 1.17648 Alpha virt. eigenvalues -- 1.18462 1.19453 1.20230 1.20806 1.21988 Alpha virt. eigenvalues -- 1.22225 1.23672 1.24196 1.25627 1.25867 Alpha virt. eigenvalues -- 1.26325 1.27299 1.27739 1.28804 1.29969 Alpha virt. eigenvalues -- 1.30200 1.30666 1.32092 1.33292 1.33716 Alpha virt. eigenvalues -- 1.35035 1.35371 1.36146 1.36851 1.37582 Alpha virt. eigenvalues -- 1.38050 1.39030 1.39405 1.40927 1.42037 Alpha virt. eigenvalues -- 1.42471 1.43594 1.44732 1.45212 1.46011 Alpha virt. eigenvalues -- 1.46442 1.46820 1.49280 1.49479 1.50189 Alpha virt. eigenvalues -- 1.51314 1.51420 1.52559 1.52635 1.53510 Alpha virt. eigenvalues -- 1.54290 1.54701 1.54990 1.55679 1.56669 Alpha virt. eigenvalues -- 1.57568 1.58038 1.59005 1.59635 1.60290 Alpha virt. eigenvalues -- 1.60592 1.61442 1.63288 1.63505 1.64043 Alpha virt. eigenvalues -- 1.64518 1.65108 1.65687 1.66025 1.67431 Alpha virt. eigenvalues -- 1.67595 1.69305 1.69975 1.70836 1.71324 Alpha virt. eigenvalues -- 1.72273 1.73600 1.74387 1.74971 1.75553 Alpha virt. eigenvalues -- 1.76081 1.77522 1.78045 1.79245 1.80765 Alpha virt. eigenvalues -- 1.81499 1.82274 1.82650 1.84187 1.84871 Alpha virt. eigenvalues -- 1.85643 1.85856 1.87738 1.88447 1.89518 Alpha virt. eigenvalues -- 1.90494 1.92237 1.92762 1.93091 1.93738 Alpha virt. eigenvalues -- 1.94989 1.96129 1.96362 1.97720 1.98829 Alpha virt. eigenvalues -- 1.99521 2.01883 2.02262 2.03104 2.05434 Alpha virt. eigenvalues -- 2.06341 2.06911 2.08739 2.09152 2.10023 Alpha virt. eigenvalues -- 2.10368 2.11807 2.12599 2.13235 2.14037 Alpha virt. eigenvalues -- 2.15163 2.15624 2.16477 2.16691 2.17562 Alpha virt. eigenvalues -- 2.18290 2.20072 2.20442 2.21639 2.23817 Alpha virt. eigenvalues -- 2.24463 2.25415 2.25796 2.27716 2.29029 Alpha virt. eigenvalues -- 2.30215 2.31430 2.32377 2.34561 2.35488 Alpha virt. eigenvalues -- 2.36125 2.36512 2.37885 2.39477 2.40489 Alpha virt. eigenvalues -- 2.41194 2.42635 2.43548 2.44526 2.44718 Alpha virt. eigenvalues -- 2.47007 2.49355 2.50147 2.52287 2.54464 Alpha virt. eigenvalues -- 2.54972 2.55940 2.58577 2.59576 2.61509 Alpha virt. eigenvalues -- 2.64951 2.65170 2.68072 2.69140 2.71909 Alpha virt. eigenvalues -- 2.72412 2.75269 2.75604 2.77597 2.78615 Alpha virt. eigenvalues -- 2.79526 2.82325 2.84560 2.85975 2.88934 Alpha virt. eigenvalues -- 2.91315 2.93176 2.93705 2.95134 2.97645 Alpha virt. eigenvalues -- 3.00175 3.02412 3.04599 3.06374 3.08449 Alpha virt. eigenvalues -- 3.11770 3.12785 3.15450 3.18305 3.19038 Alpha virt. eigenvalues -- 3.20578 3.22522 3.24306 3.24948 3.26447 Alpha virt. eigenvalues -- 3.28949 3.30883 3.33338 3.34061 3.34873 Alpha virt. eigenvalues -- 3.36642 3.37896 3.38856 3.39317 3.42165 Alpha virt. eigenvalues -- 3.43606 3.44668 3.45291 3.46586 3.47759 Alpha virt. eigenvalues -- 3.48044 3.50055 3.51231 3.53150 3.53909 Alpha virt. eigenvalues -- 3.56102 3.56539 3.57905 3.58559 3.59686 Alpha virt. eigenvalues -- 3.61129 3.62707 3.63291 3.65550 3.67671 Alpha virt. eigenvalues -- 3.68496 3.69048 3.70098 3.71419 3.72575 Alpha virt. eigenvalues -- 3.72999 3.75066 3.76725 3.77369 3.78409 Alpha virt. eigenvalues -- 3.80005 3.80861 3.81871 3.82684 3.84866 Alpha virt. eigenvalues -- 3.86594 3.87093 3.87857 3.89060 3.92540 Alpha virt. eigenvalues -- 3.95775 3.96536 3.97648 3.98207 3.98483 Alpha virt. eigenvalues -- 4.01053 4.02790 4.03476 4.05146 4.06054 Alpha virt. eigenvalues -- 4.06219 4.06837 4.07178 4.09698 4.12379 Alpha virt. eigenvalues -- 4.13283 4.14230 4.15097 4.17705 4.18164 Alpha virt. eigenvalues -- 4.20045 4.21710 4.22838 4.24025 4.25156 Alpha virt. eigenvalues -- 4.27607 4.29884 4.30817 4.32480 4.33047 Alpha virt. eigenvalues -- 4.35339 4.35418 4.38271 4.38604 4.39973 Alpha virt. eigenvalues -- 4.41363 4.42752 4.44814 4.46319 4.47294 Alpha virt. eigenvalues -- 4.49281 4.50980 4.51518 4.53078 4.54159 Alpha virt. eigenvalues -- 4.56526 4.57089 4.59628 4.60724 4.61058 Alpha virt. eigenvalues -- 4.62871 4.63343 4.65575 4.66763 4.69502 Alpha virt. eigenvalues -- 4.70909 4.71577 4.72672 4.74125 4.78207 Alpha virt. eigenvalues -- 4.79657 4.80892 4.81781 4.87504 4.88303 Alpha virt. eigenvalues -- 4.89107 4.90626 4.93066 4.94969 4.96107 Alpha virt. eigenvalues -- 4.96500 4.97844 4.98857 5.01005 5.02552 Alpha virt. eigenvalues -- 5.03852 5.06082 5.06927 5.07924 5.10193 Alpha virt. eigenvalues -- 5.11868 5.13066 5.13941 5.16769 5.17547 Alpha virt. eigenvalues -- 5.19059 5.20465 5.22204 5.23389 5.23849 Alpha virt. eigenvalues -- 5.25137 5.28437 5.30953 5.33577 5.34940 Alpha virt. eigenvalues -- 5.37115 5.38770 5.40295 5.43204 5.44399 Alpha virt. eigenvalues -- 5.48117 5.51489 5.54265 5.54711 5.56176 Alpha virt. eigenvalues -- 5.59903 5.61118 5.65311 5.66714 5.69479 Alpha virt. eigenvalues -- 5.72854 5.74611 5.75905 5.83484 5.85354 Alpha virt. eigenvalues -- 5.90303 5.92042 5.94048 5.95436 5.96105 Alpha virt. eigenvalues -- 5.97434 5.99234 6.02547 6.06797 6.08958 Alpha virt. eigenvalues -- 6.14477 6.19239 6.22856 6.24222 6.24492 Alpha virt. eigenvalues -- 6.28910 6.29636 6.34204 6.41225 6.43419 Alpha virt. eigenvalues -- 6.43728 6.46956 6.48921 6.51279 6.52589 Alpha virt. eigenvalues -- 6.54737 6.56978 6.58298 6.61413 6.63081 Alpha virt. eigenvalues -- 6.64368 6.68023 6.69742 6.71332 6.75575 Alpha virt. eigenvalues -- 6.75814 6.77464 6.80741 6.85442 6.86528 Alpha virt. eigenvalues -- 6.90434 6.92708 6.94784 6.96506 6.98831 Alpha virt. eigenvalues -- 7.04239 7.07495 7.08066 7.13741 7.15646 Alpha virt. eigenvalues -- 7.19495 7.21523 7.23069 7.26323 7.29533 Alpha virt. eigenvalues -- 7.38620 7.46189 7.46809 7.53419 7.66293 Alpha virt. eigenvalues -- 7.79125 7.81684 7.91471 8.12824 8.28368 Alpha virt. eigenvalues -- 8.31803 13.26132 14.89404 14.95801 15.47511 Alpha virt. eigenvalues -- 17.19726 17.32823 17.74327 18.01802 18.65130 Beta occ. eigenvalues -- -19.36274 -19.32970 -19.32504 -19.30780 -10.36108 Beta occ. eigenvalues -- -10.35903 -10.30258 -10.28952 -10.28635 -1.26290 Beta occ. eigenvalues -- -1.23446 -1.03807 -0.95886 -0.88304 -0.84382 Beta occ. eigenvalues -- -0.78644 -0.72877 -0.67548 -0.63267 -0.61066 Beta occ. eigenvalues -- -0.59541 -0.56739 -0.54612 -0.53773 -0.52780 Beta occ. eigenvalues -- -0.51825 -0.48982 -0.47779 -0.47134 -0.45257 Beta occ. eigenvalues -- -0.44924 -0.43873 -0.41740 -0.40773 -0.37060 Beta occ. eigenvalues -- -0.34921 Beta virt. eigenvalues -- -0.03446 0.02678 0.03296 0.03807 0.04393 Beta virt. eigenvalues -- 0.05260 0.05499 0.05892 0.06173 0.06661 Beta virt. eigenvalues -- 0.07745 0.08136 0.08624 0.09966 0.10594 Beta virt. eigenvalues -- 0.11360 0.11761 0.11944 0.12393 0.12944 Beta virt. eigenvalues -- 0.13031 0.13890 0.13964 0.14264 0.14942 Beta virt. eigenvalues -- 0.15163 0.15387 0.15792 0.16376 0.16711 Beta virt. eigenvalues -- 0.17985 0.18452 0.19357 0.19490 0.19702 Beta virt. eigenvalues -- 0.20304 0.20708 0.21869 0.22017 0.22460 Beta virt. eigenvalues -- 0.23396 0.23547 0.23971 0.24530 0.24673 Beta virt. eigenvalues -- 0.25475 0.25847 0.26124 0.26939 0.27464 Beta virt. eigenvalues -- 0.27916 0.28520 0.28974 0.30273 0.30508 Beta virt. eigenvalues -- 0.31032 0.31650 0.31706 0.32383 0.32503 Beta virt. eigenvalues -- 0.33180 0.33277 0.34105 0.34716 0.35215 Beta virt. eigenvalues -- 0.35419 0.36100 0.36456 0.36725 0.37213 Beta virt. eigenvalues -- 0.37766 0.38213 0.38568 0.38934 0.39503 Beta virt. eigenvalues -- 0.39906 0.40179 0.40571 0.40852 0.41709 Beta virt. eigenvalues -- 0.41951 0.42652 0.43034 0.43707 0.44460 Beta virt. eigenvalues -- 0.44712 0.45118 0.45793 0.45979 0.46417 Beta virt. eigenvalues -- 0.46875 0.47861 0.48288 0.48816 0.48873 Beta virt. eigenvalues -- 0.50060 0.50585 0.51239 0.51899 0.52127 Beta virt. eigenvalues -- 0.52333 0.53160 0.53986 0.55014 0.55343 Beta virt. eigenvalues -- 0.55830 0.56246 0.56829 0.57146 0.57760 Beta virt. eigenvalues -- 0.58384 0.58774 0.59528 0.60452 0.60603 Beta virt. eigenvalues -- 0.61023 0.62240 0.62814 0.63674 0.64348 Beta virt. eigenvalues -- 0.65746 0.66172 0.66894 0.67073 0.68023 Beta virt. eigenvalues -- 0.69772 0.70489 0.70932 0.71864 0.72232 Beta virt. eigenvalues -- 0.73346 0.73735 0.74503 0.75273 0.76067 Beta virt. eigenvalues -- 0.76455 0.77106 0.77714 0.78489 0.78687 Beta virt. eigenvalues -- 0.80020 0.80740 0.80928 0.81269 0.81414 Beta virt. eigenvalues -- 0.81744 0.82783 0.83865 0.84498 0.85139 Beta virt. eigenvalues -- 0.85561 0.86383 0.87052 0.87816 0.88454 Beta virt. eigenvalues -- 0.88638 0.88976 0.89895 0.90537 0.90932 Beta virt. eigenvalues -- 0.91139 0.92174 0.92201 0.93008 0.94076 Beta virt. eigenvalues -- 0.94400 0.94797 0.95874 0.96301 0.96325 Beta virt. eigenvalues -- 0.97807 0.98230 0.99245 0.99796 0.99961 Beta virt. eigenvalues -- 1.00610 1.02004 1.02266 1.02821 1.03071 Beta virt. eigenvalues -- 1.03449 1.04135 1.05581 1.05939 1.06218 Beta virt. eigenvalues -- 1.06477 1.07517 1.08134 1.08605 1.10236 Beta virt. eigenvalues -- 1.10637 1.11200 1.12235 1.12795 1.13199 Beta virt. eigenvalues -- 1.13486 1.14364 1.15779 1.16357 1.16461 Beta virt. eigenvalues -- 1.17687 1.18502 1.19591 1.20264 1.20955 Beta virt. eigenvalues -- 1.22097 1.22265 1.23700 1.24219 1.25701 Beta virt. eigenvalues -- 1.25924 1.26392 1.27387 1.27777 1.28825 Beta virt. eigenvalues -- 1.30010 1.30289 1.30712 1.32226 1.33338 Beta virt. eigenvalues -- 1.33755 1.35078 1.35402 1.36201 1.36879 Beta virt. eigenvalues -- 1.37906 1.38111 1.39151 1.39732 1.40948 Beta virt. eigenvalues -- 1.42149 1.42546 1.43660 1.44930 1.45413 Beta virt. eigenvalues -- 1.46058 1.46480 1.46860 1.49328 1.49601 Beta virt. eigenvalues -- 1.50274 1.51373 1.51457 1.52654 1.52685 Beta virt. eigenvalues -- 1.53542 1.54353 1.54770 1.55060 1.55767 Beta virt. eigenvalues -- 1.56731 1.57634 1.58070 1.59108 1.59696 Beta virt. eigenvalues -- 1.60359 1.60649 1.61522 1.63330 1.63617 Beta virt. eigenvalues -- 1.64093 1.64615 1.65159 1.65705 1.66085 Beta virt. eigenvalues -- 1.67494 1.67736 1.69380 1.70066 1.70898 Beta virt. eigenvalues -- 1.71444 1.72356 1.73696 1.74433 1.75041 Beta virt. eigenvalues -- 1.75604 1.76111 1.77567 1.78209 1.79270 Beta virt. eigenvalues -- 1.80838 1.81540 1.82317 1.82697 1.84278 Beta virt. eigenvalues -- 1.84922 1.85669 1.85971 1.87823 1.88495 Beta virt. eigenvalues -- 1.89672 1.90599 1.92297 1.92819 1.93215 Beta virt. eigenvalues -- 1.93882 1.95113 1.96318 1.96633 1.97773 Beta virt. eigenvalues -- 1.98909 1.99795 2.01930 2.02546 2.03261 Beta virt. eigenvalues -- 2.05558 2.06487 2.07358 2.08971 2.09721 Beta virt. eigenvalues -- 2.10254 2.10523 2.12254 2.13009 2.13534 Beta virt. eigenvalues -- 2.14825 2.15503 2.16380 2.16729 2.17003 Beta virt. eigenvalues -- 2.17959 2.18423 2.20482 2.20841 2.21998 Beta virt. eigenvalues -- 2.24043 2.24823 2.25567 2.26159 2.28084 Beta virt. eigenvalues -- 2.29322 2.30313 2.31699 2.32597 2.34827 Beta virt. eigenvalues -- 2.35624 2.36344 2.36748 2.38006 2.39641 Beta virt. eigenvalues -- 2.40679 2.41323 2.42829 2.43789 2.44920 Beta virt. eigenvalues -- 2.45137 2.47266 2.49605 2.50350 2.52451 Beta virt. eigenvalues -- 2.54619 2.55151 2.56171 2.58841 2.59772 Beta virt. eigenvalues -- 2.61752 2.65081 2.65313 2.68519 2.69234 Beta virt. eigenvalues -- 2.72145 2.72830 2.75473 2.75832 2.77793 Beta virt. eigenvalues -- 2.78712 2.79724 2.82577 2.84769 2.86216 Beta virt. eigenvalues -- 2.89075 2.91428 2.93451 2.93957 2.95436 Beta virt. eigenvalues -- 2.97760 3.00368 3.02623 3.04876 3.06473 Beta virt. eigenvalues -- 3.08659 3.12049 3.12939 3.15559 3.18975 Beta virt. eigenvalues -- 3.19236 3.20724 3.22597 3.24504 3.25294 Beta virt. eigenvalues -- 3.26916 3.29345 3.31491 3.33427 3.34148 Beta virt. eigenvalues -- 3.35043 3.36817 3.38086 3.39159 3.39475 Beta virt. eigenvalues -- 3.42188 3.43640 3.44733 3.45362 3.46726 Beta virt. eigenvalues -- 3.47803 3.48165 3.50130 3.51250 3.53224 Beta virt. eigenvalues -- 3.53934 3.56167 3.56603 3.57933 3.58630 Beta virt. eigenvalues -- 3.59722 3.61168 3.62801 3.63398 3.65593 Beta virt. eigenvalues -- 3.67732 3.68559 3.69125 3.70109 3.71481 Beta virt. eigenvalues -- 3.72627 3.73048 3.75127 3.76787 3.77391 Beta virt. eigenvalues -- 3.78438 3.80079 3.80915 3.81928 3.82765 Beta virt. eigenvalues -- 3.84960 3.86700 3.87138 3.87912 3.89156 Beta virt. eigenvalues -- 3.92708 3.95821 3.96578 3.97785 3.98291 Beta virt. eigenvalues -- 3.98595 4.01089 4.02836 4.03537 4.05229 Beta virt. eigenvalues -- 4.06153 4.06292 4.06940 4.07211 4.09908 Beta virt. eigenvalues -- 4.12413 4.13345 4.14300 4.15127 4.17866 Beta virt. eigenvalues -- 4.18244 4.20148 4.21819 4.22924 4.24098 Beta virt. eigenvalues -- 4.25243 4.27644 4.30190 4.30941 4.32913 Beta virt. eigenvalues -- 4.33270 4.35585 4.36155 4.38744 4.39389 Beta virt. eigenvalues -- 4.40367 4.41498 4.42796 4.44883 4.46587 Beta virt. eigenvalues -- 4.47967 4.49372 4.51233 4.51545 4.53549 Beta virt. eigenvalues -- 4.54268 4.56566 4.57759 4.59737 4.60922 Beta virt. eigenvalues -- 4.61519 4.63087 4.63545 4.65710 4.66845 Beta virt. eigenvalues -- 4.70068 4.71247 4.71618 4.72786 4.74285 Beta virt. eigenvalues -- 4.78349 4.80289 4.81130 4.81848 4.87691 Beta virt. eigenvalues -- 4.88405 4.89155 4.90863 4.93128 4.94997 Beta virt. eigenvalues -- 4.96202 4.96613 4.97888 4.98926 5.01069 Beta virt. eigenvalues -- 5.02702 5.03927 5.06135 5.07070 5.07952 Beta virt. eigenvalues -- 5.10254 5.11944 5.13110 5.14014 5.16858 Beta virt. eigenvalues -- 5.17578 5.19085 5.20518 5.22229 5.23422 Beta virt. eigenvalues -- 5.23891 5.25185 5.28471 5.31073 5.33605 Beta virt. eigenvalues -- 5.34967 5.37228 5.38789 5.40331 5.43225 Beta virt. eigenvalues -- 5.44436 5.48172 5.51514 5.54315 5.54873 Beta virt. eigenvalues -- 5.56273 5.60000 5.61251 5.65382 5.66738 Beta virt. eigenvalues -- 5.69618 5.73129 5.75048 5.76272 5.83645 Beta virt. eigenvalues -- 5.85417 5.90398 5.92121 5.94539 5.95773 Beta virt. eigenvalues -- 5.96889 5.97961 5.99716 6.02921 6.07805 Beta virt. eigenvalues -- 6.09183 6.14757 6.22861 6.24646 6.25965 Beta virt. eigenvalues -- 6.27291 6.29808 6.30375 6.34294 6.41958 Beta virt. eigenvalues -- 6.44044 6.45729 6.47258 6.49221 6.51594 Beta virt. eigenvalues -- 6.54018 6.55349 6.57247 6.59785 6.62793 Beta virt. eigenvalues -- 6.63705 6.65410 6.68128 6.70949 6.71788 Beta virt. eigenvalues -- 6.75930 6.79499 6.81846 6.83029 6.85701 Beta virt. eigenvalues -- 6.86821 6.91373 6.92839 6.96728 6.98326 Beta virt. eigenvalues -- 7.00212 7.05629 7.07625 7.09050 7.16362 Beta virt. eigenvalues -- 7.17567 7.20496 7.21750 7.24155 7.28813 Beta virt. eigenvalues -- 7.29959 7.39928 7.46268 7.49749 7.53447 Beta virt. eigenvalues -- 7.66336 7.80077 7.81732 7.92646 8.12832 Beta virt. eigenvalues -- 8.29331 8.31840 13.29043 14.89501 14.97130 Beta virt. eigenvalues -- 15.47524 17.19728 17.32822 17.74334 18.01818 Beta virt. eigenvalues -- 18.65133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.337796 0.357890 -0.009349 -0.003878 0.037785 0.003152 2 C 0.357890 6.249162 0.370581 0.483714 -0.221382 -0.246751 3 H -0.009349 0.370581 0.435458 -0.020457 -0.060755 -0.010555 4 H -0.003878 0.483714 -0.020457 0.440114 -0.057362 -0.061262 5 C 0.037785 -0.221382 -0.060755 -0.057362 5.949059 0.435133 6 H 0.003152 -0.246751 -0.010555 -0.061262 0.435133 0.782323 7 C -0.037839 0.024334 -0.004699 0.001312 -0.198346 -0.151362 8 H -0.003196 0.048196 0.007690 0.003032 -0.158426 -0.094213 9 C 0.004409 -0.064788 0.000598 -0.005936 0.035748 0.050397 10 H -0.000040 -0.010763 -0.003569 -0.000839 0.014605 0.008353 11 H -0.008378 -0.028169 -0.009077 0.001810 -0.014359 0.003456 12 C 0.001344 -0.005422 -0.001620 -0.000918 -0.007345 0.002971 13 H 0.000069 0.001740 0.000273 0.000024 0.003160 -0.000276 14 H 0.000143 -0.000002 -0.000290 0.000079 0.006777 0.000815 15 H -0.000053 -0.001830 -0.000364 -0.000147 -0.000833 0.000477 16 O -0.000628 0.102101 0.030972 0.007156 -0.081416 -0.065509 17 O 0.000707 0.005244 -0.003567 -0.003580 -0.147600 0.078089 18 O 0.017139 0.001765 -0.000517 0.005460 0.019367 -0.007147 19 O 0.007984 0.003436 -0.000171 -0.000132 0.017853 -0.023476 20 H 0.000001 -0.001555 0.000075 -0.000471 0.001102 0.002909 7 8 9 10 11 12 1 H -0.037839 -0.003196 0.004409 -0.000040 -0.008378 0.001344 2 C 0.024334 0.048196 -0.064788 -0.010763 -0.028169 -0.005422 3 H -0.004699 0.007690 0.000598 -0.003569 -0.009077 -0.001620 4 H 0.001312 0.003032 -0.005936 -0.000839 0.001810 -0.000918 5 C -0.198346 -0.158426 0.035748 0.014605 -0.014359 -0.007345 6 H -0.151362 -0.094213 0.050397 0.008353 0.003456 0.002971 7 C 5.722533 0.417307 -0.135748 -0.040991 -0.040461 0.048591 8 H 0.417307 0.708177 -0.160248 -0.005532 0.009123 -0.017765 9 C -0.135748 -0.160248 5.994227 0.386861 0.422216 -0.070250 10 H -0.040991 -0.005532 0.386861 0.399908 -0.022539 -0.050009 11 H -0.040461 0.009123 0.422216 -0.022539 0.535943 -0.052018 12 C 0.048591 -0.017765 -0.070250 -0.050009 -0.052018 6.000472 13 H -0.009450 -0.001971 0.008945 0.004785 -0.017883 0.374773 14 H -0.004193 -0.017124 0.007566 -0.003439 -0.004486 0.394477 15 H -0.007184 -0.003853 -0.038334 -0.007898 0.003258 0.437890 16 O 0.005050 -0.010394 -0.015378 -0.008592 -0.010061 0.002356 17 O -0.011429 -0.015316 -0.002866 0.003123 0.001094 -0.000289 18 O -0.133149 -0.079717 0.069664 -0.005469 0.010761 -0.010570 19 O -0.131117 0.020531 -0.004585 -0.000882 -0.004186 -0.002411 20 H 0.007676 0.016217 -0.005660 -0.000017 -0.001255 -0.000381 13 14 15 16 17 18 1 H 0.000069 0.000143 -0.000053 -0.000628 0.000707 0.017139 2 C 0.001740 -0.000002 -0.001830 0.102101 0.005244 0.001765 3 H 0.000273 -0.000290 -0.000364 0.030972 -0.003567 -0.000517 4 H 0.000024 0.000079 -0.000147 0.007156 -0.003580 0.005460 5 C 0.003160 0.006777 -0.000833 -0.081416 -0.147600 0.019367 6 H -0.000276 0.000815 0.000477 -0.065509 0.078089 -0.007147 7 C -0.009450 -0.004193 -0.007184 0.005050 -0.011429 -0.133149 8 H -0.001971 -0.017124 -0.003853 -0.010394 -0.015316 -0.079717 9 C 0.008945 0.007566 -0.038334 -0.015378 -0.002866 0.069664 10 H 0.004785 -0.003439 -0.007898 -0.008592 0.003123 -0.005469 11 H -0.017883 -0.004486 0.003258 -0.010061 0.001094 0.010761 12 C 0.374773 0.394477 0.437890 0.002356 -0.000289 -0.010570 13 H 0.360971 0.009604 -0.017948 0.000462 -0.000061 -0.006691 14 H 0.009604 0.359461 0.001881 0.000053 0.000375 -0.005561 15 H -0.017948 0.001881 0.380593 -0.000046 -0.000027 0.003066 16 O 0.000462 0.000053 -0.000046 8.504407 -0.248017 0.014537 17 O -0.000061 0.000375 -0.000027 -0.248017 8.745181 -0.002302 18 O -0.006691 -0.005561 0.003066 0.014537 -0.002302 8.740851 19 O -0.000965 -0.000271 -0.000037 0.002553 0.001780 -0.127555 20 H -0.000203 -0.000425 0.000027 -0.001348 -0.000226 0.017941 19 20 1 H 0.007984 0.000001 2 C 0.003436 -0.001555 3 H -0.000171 0.000075 4 H -0.000132 -0.000471 5 C 0.017853 0.001102 6 H -0.023476 0.002909 7 C -0.131117 0.007676 8 H 0.020531 0.016217 9 C -0.004585 -0.005660 10 H -0.000882 -0.000017 11 H -0.004186 -0.001255 12 C -0.002411 -0.000381 13 H -0.000965 -0.000203 14 H -0.000271 -0.000425 15 H -0.000037 0.000027 16 O 0.002553 -0.001348 17 O 0.001780 -0.000226 18 O -0.127555 0.017941 19 O 8.402854 0.167808 20 H 0.167808 0.617759 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003221 0.008925 0.000277 0.004199 -0.007999 -0.005902 2 C 0.008925 -0.030361 -0.006595 -0.009735 0.035714 0.015022 3 H 0.000277 -0.006595 0.008259 -0.006800 0.004738 0.007595 4 H 0.004199 -0.009735 -0.006800 0.000095 0.007559 -0.004575 5 C -0.007999 0.035714 0.004738 0.007559 0.036305 0.037758 6 H -0.005902 0.015022 0.007595 -0.004575 0.037758 0.067439 7 C 0.004027 -0.001442 -0.009521 0.006194 -0.070014 -0.069007 8 H 0.001375 -0.005678 -0.002442 0.000512 -0.061392 -0.021910 9 C -0.001639 0.013263 0.004930 0.000812 0.002014 -0.002120 10 H -0.000306 0.001523 0.001219 -0.000100 0.002079 0.000956 11 H 0.000251 -0.000178 -0.001188 0.000153 -0.000499 -0.000334 12 C -0.000209 0.002013 0.000316 0.000246 0.000853 -0.000654 13 H -0.000040 0.000165 0.000004 0.000037 0.000719 0.000011 14 H -0.000101 0.000416 0.000071 0.000074 0.003080 0.000318 15 H 0.000027 0.000133 0.000094 -0.000018 -0.000350 -0.000061 16 O 0.000459 -0.016202 0.006862 -0.010026 -0.005123 -0.025198 17 O 0.000715 -0.000316 -0.005958 0.008307 0.000051 0.010416 18 O 0.000084 -0.000972 -0.000348 0.000062 -0.005449 -0.001486 19 O -0.000156 0.000645 0.000237 -0.000023 0.003731 0.001029 20 H -0.000006 0.000022 0.000022 -0.000019 -0.000030 0.000152 7 8 9 10 11 12 1 H 0.004027 0.001375 -0.001639 -0.000306 0.000251 -0.000209 2 C -0.001442 -0.005678 0.013263 0.001523 -0.000178 0.002013 3 H -0.009521 -0.002442 0.004930 0.001219 -0.001188 0.000316 4 H 0.006194 0.000512 0.000812 -0.000100 0.000153 0.000246 5 C -0.070014 -0.061392 0.002014 0.002079 -0.000499 0.000853 6 H -0.069007 -0.021910 -0.002120 0.000956 -0.000334 -0.000654 7 C 0.080506 0.033327 0.008988 -0.001244 0.000282 0.005538 8 H 0.033327 0.045370 0.002577 -0.003376 0.000188 0.002161 9 C 0.008988 0.002577 -0.022584 -0.003466 -0.000773 -0.003599 10 H -0.001244 -0.003376 -0.003466 0.000416 -0.000564 0.001255 11 H 0.000282 0.000188 -0.000773 -0.000564 0.000090 0.002044 12 C 0.005538 0.002161 -0.003599 0.001255 0.002044 -0.005849 13 H -0.001259 -0.001163 0.000706 0.000045 0.000081 -0.000214 14 H -0.004211 -0.005490 0.002609 0.001168 0.000083 -0.002823 15 H 0.003568 0.000775 -0.003110 -0.000257 -0.000162 -0.000100 16 O 0.018947 0.022014 -0.000019 0.001473 -0.000225 -0.001366 17 O -0.006330 -0.004181 -0.000057 -0.000392 0.000230 0.000133 18 O 0.002308 0.002713 0.002403 0.000070 0.000401 -0.000292 19 O -0.002657 -0.001939 -0.000099 0.000042 -0.000059 -0.000021 20 H -0.000281 -0.000067 0.000049 0.000010 -0.000018 -0.000009 13 14 15 16 17 18 1 H -0.000040 -0.000101 0.000027 0.000459 0.000715 0.000084 2 C 0.000165 0.000416 0.000133 -0.016202 -0.000316 -0.000972 3 H 0.000004 0.000071 0.000094 0.006862 -0.005958 -0.000348 4 H 0.000037 0.000074 -0.000018 -0.010026 0.008307 0.000062 5 C 0.000719 0.003080 -0.000350 -0.005123 0.000051 -0.005449 6 H 0.000011 0.000318 -0.000061 -0.025198 0.010416 -0.001486 7 C -0.001259 -0.004211 0.003568 0.018947 -0.006330 0.002308 8 H -0.001163 -0.005490 0.000775 0.022014 -0.004181 0.002713 9 C 0.000706 0.002609 -0.003110 -0.000019 -0.000057 0.002403 10 H 0.000045 0.001168 -0.000257 0.001473 -0.000392 0.000070 11 H 0.000081 0.000083 -0.000162 -0.000225 0.000230 0.000401 12 C -0.000214 -0.002823 -0.000100 -0.001366 0.000133 -0.000292 13 H 0.000618 0.000599 -0.000277 -0.000173 -0.000005 0.000077 14 H 0.000599 0.005801 -0.001328 -0.000629 0.000040 0.000006 15 H -0.000277 -0.001328 0.001218 0.000020 -0.000003 -0.000050 16 O -0.000173 -0.000629 0.000020 0.440882 -0.153209 0.001107 17 O -0.000005 0.000040 -0.000003 -0.153209 0.870561 -0.000153 18 O 0.000077 0.000006 -0.000050 0.001107 -0.000153 -0.000604 19 O 0.000113 0.000150 -0.000035 -0.000746 0.000069 -0.000096 20 H 0.000013 0.000031 -0.000006 -0.000015 0.000025 0.000096 19 20 1 H -0.000156 -0.000006 2 C 0.000645 0.000022 3 H 0.000237 0.000022 4 H -0.000023 -0.000019 5 C 0.003731 -0.000030 6 H 0.001029 0.000152 7 C -0.002657 -0.000281 8 H -0.001939 -0.000067 9 C -0.000099 0.000049 10 H 0.000042 0.000010 11 H -0.000059 -0.000018 12 C -0.000021 -0.000009 13 H 0.000113 0.000013 14 H 0.000150 0.000031 15 H -0.000035 -0.000006 16 O -0.000746 -0.000015 17 O 0.000069 0.000025 18 O -0.000096 0.000096 19 O 0.000235 0.000079 20 H 0.000079 0.000009 Mulliken charges and spin densities: 1 2 1 H 0.294942 0.000761 2 C -1.067499 0.006361 3 H 0.279342 0.001769 4 H 0.212280 -0.003047 5 C 0.427237 -0.016257 6 H 0.292476 0.009451 7 C 0.679165 -0.002278 8 H 0.337482 0.003374 9 C -0.476838 0.000885 10 H 0.342943 0.000551 11 H 0.225211 -0.000197 12 C -1.043878 -0.000574 13 H 0.290642 0.000056 14 H 0.254560 -0.000139 15 H 0.251363 0.000079 16 O -0.228256 0.278833 17 O -0.400313 0.719941 18 O -0.521872 -0.000123 19 O -0.329012 0.000498 20 H 0.180025 0.000056 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.280935 0.005843 5 C 0.719712 -0.006806 7 C 1.016647 0.001096 9 C 0.091316 0.001239 12 C -0.247312 -0.000577 16 O -0.228256 0.278833 17 O -0.400313 0.719941 18 O -0.521872 -0.000123 19 O -0.148987 0.000554 Electronic spatial extent (au): = 1450.7159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9208 Y= 0.1837 Z= 0.3075 Tot= 2.9426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0848 YY= -54.1769 ZZ= -53.1686 XY= -0.9200 XZ= -6.1577 YZ= -3.5494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6081 YY= 1.2999 ZZ= 2.3082 XY= -0.9200 XZ= -6.1577 YZ= -3.5494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.0376 YYY= 10.6056 ZZZ= -6.2802 XYY= 9.3820 XXY= 17.8306 XXZ= 1.8166 XZZ= 1.0759 YZZ= 6.0157 YYZ= -6.5071 XYZ= -5.0559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.0310 YYYY= -516.1638 ZZZZ= -257.6838 XXXY= 33.6013 XXXZ= -26.8339 YYYX= 46.5343 YYYZ= -23.4202 ZZZX= 4.8780 ZZZY= -4.3684 XXYY= -232.1737 XXZZ= -211.1012 YYZZ= -124.1551 XXYZ= -23.1572 YYXZ= -13.9521 ZZXY= 11.3629 N-N= 4.964205540826D+02 E-N=-2.159538311635D+03 KE= 4.946825990437D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.51208 -0.18272 -0.17081 2 C(13) 0.00563 6.32948 2.25852 2.11129 3 H(1) -0.00018 -0.78433 -0.27987 -0.26162 4 H(1) -0.00019 -0.83823 -0.29910 -0.27960 5 C(13) -0.00938 -10.54237 -3.76178 -3.51656 6 H(1) 0.00227 10.13767 3.61737 3.38156 7 C(13) 0.00173 1.94933 0.69557 0.65023 8 H(1) -0.00002 -0.08827 -0.03150 -0.02944 9 C(13) -0.00009 -0.09624 -0.03434 -0.03210 10 H(1) 0.00005 0.21228 0.07575 0.07081 11 H(1) -0.00001 -0.05775 -0.02061 -0.01926 12 C(13) 0.00007 0.08284 0.02956 0.02763 13 H(1) 0.00001 0.04372 0.01560 0.01458 14 H(1) 0.00000 0.00869 0.00310 0.00290 15 H(1) 0.00000 -0.01178 -0.00420 -0.00393 16 O(17) 0.03970 -24.06759 -8.58791 -8.02808 17 O(17) 0.03807 -23.07910 -8.23520 -7.69836 18 O(17) -0.00018 0.10823 0.03862 0.03610 19 O(17) 0.00049 -0.29630 -0.10573 -0.09884 20 H(1) 0.00001 0.03111 0.01110 0.01038 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000631 -0.000991 0.001621 2 Atom -0.007676 -0.011512 0.019187 3 Atom -0.003039 -0.004212 0.007251 4 Atom -0.004510 -0.004111 0.008621 5 Atom 0.003939 -0.001973 -0.001966 6 Atom -0.000238 0.009497 -0.009259 7 Atom 0.009712 -0.004666 -0.005046 8 Atom 0.008355 -0.004299 -0.004056 9 Atom 0.004926 -0.002851 -0.002075 10 Atom 0.004874 -0.001542 -0.003333 11 Atom 0.002300 -0.001890 -0.000411 12 Atom 0.002260 -0.001084 -0.001176 13 Atom 0.001548 -0.000786 -0.000762 14 Atom 0.002035 -0.000961 -0.001074 15 Atom 0.001216 -0.000494 -0.000722 16 Atom -0.675110 -0.392808 1.067918 17 Atom -1.265458 -0.801691 2.067149 18 Atom -0.000309 0.000178 0.000131 19 Atom 0.001053 0.000628 -0.001681 20 Atom 0.000944 0.000021 -0.000964 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002496 0.002848 0.003391 2 Atom -0.000559 -0.004852 0.011072 3 Atom -0.000219 0.004977 -0.001030 4 Atom 0.000380 0.002291 0.007716 5 Atom 0.008699 0.006451 0.008625 6 Atom 0.011890 0.002920 0.005235 7 Atom 0.003269 0.003891 0.000068 8 Atom 0.003072 -0.002916 -0.000649 9 Atom -0.001254 0.002369 -0.000370 10 Atom -0.005070 0.002721 -0.001677 11 Atom -0.000620 0.002490 -0.000329 12 Atom -0.000720 0.000284 -0.000071 13 Atom -0.000093 0.000268 -0.000011 14 Atom -0.000831 -0.000430 0.000104 15 Atom -0.000763 0.000346 -0.000141 16 Atom 0.277570 -0.510094 -0.834162 17 Atom 0.450686 -1.007549 -1.595009 18 Atom 0.001905 0.002359 0.001701 19 Atom 0.002338 0.000212 0.000085 20 Atom 0.001366 -0.000091 -0.000070 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.877 -0.670 -0.626 -0.4011 0.8509 -0.3391 1 H(1) Bbb -0.0025 -1.360 -0.485 -0.454 0.7736 0.1164 -0.6229 Bcc 0.0061 3.237 1.155 1.080 0.4906 0.5122 0.7050 Baa -0.0152 -2.043 -0.729 -0.681 -0.1369 0.9372 -0.3209 2 C(13) Bbb -0.0083 -1.111 -0.396 -0.371 0.9789 0.1777 0.1013 Bcc 0.0235 3.154 1.125 1.052 -0.1519 0.3002 0.9417 Baa -0.0051 -2.718 -0.970 -0.907 0.8981 -0.2207 -0.3805 3 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 0.2331 0.9724 -0.0138 Bcc 0.0093 4.985 1.779 1.663 0.3730 -0.0763 0.9247 Baa -0.0079 -4.202 -1.500 -1.402 0.1989 0.8768 -0.4377 4 H(1) Bbb -0.0047 -2.494 -0.890 -0.832 0.9714 -0.2357 -0.0306 Bcc 0.0126 6.697 2.390 2.234 0.1300 0.4191 0.8986 Baa -0.0109 -1.463 -0.522 -0.488 -0.1871 0.7708 -0.6091 5 C(13) Bbb -0.0052 -0.703 -0.251 -0.234 0.7256 -0.3096 -0.6146 Bcc 0.0161 2.165 0.773 0.722 0.6623 0.5569 0.5013 Baa -0.0106 -5.671 -2.024 -1.892 0.0492 -0.2785 0.9592 6 H(1) Bbb -0.0081 -4.334 -1.546 -1.446 0.8390 -0.5095 -0.1910 Bcc 0.0188 10.005 3.570 3.337 0.5418 0.8142 0.2086 Baa -0.0064 -0.865 -0.309 -0.289 -0.2978 0.5165 0.8028 7 C(13) Bbb -0.0049 -0.653 -0.233 -0.218 -0.0398 0.8335 -0.5511 Bcc 0.0113 1.518 0.542 0.506 0.9538 0.1961 0.2277 Baa -0.0050 -2.672 -0.953 -0.891 -0.2372 0.9692 -0.0660 8 H(1) Bbb -0.0047 -2.509 -0.895 -0.837 0.1911 0.1132 0.9750 Bcc 0.0097 5.181 1.849 1.728 0.9525 0.2187 -0.2121 Baa -0.0030 -0.409 -0.146 -0.136 0.1581 0.9874 -0.0094 9 C(13) Bbb -0.0028 -0.376 -0.134 -0.125 -0.2846 0.0547 0.9571 Bcc 0.0058 0.785 0.280 0.262 0.9455 -0.1486 0.2896 Baa -0.0044 -2.364 -0.843 -0.788 0.2871 0.8052 0.5188 10 H(1) Bbb -0.0041 -2.185 -0.780 -0.729 -0.4524 -0.3634 0.8144 Bcc 0.0085 4.549 1.623 1.517 0.8443 -0.4686 0.2600 Baa -0.0020 -1.060 -0.378 -0.354 0.2656 0.9378 -0.2236 11 H(1) Bbb -0.0019 -1.002 -0.358 -0.334 -0.4479 0.3254 0.8328 Bcc 0.0039 2.063 0.736 0.688 0.8537 -0.1210 0.5065 Baa -0.0012 -0.166 -0.059 -0.055 0.1674 0.9355 0.3110 12 C(13) Bbb -0.0012 -0.160 -0.057 -0.054 -0.1384 -0.2901 0.9469 Bcc 0.0024 0.326 0.116 0.109 0.9761 -0.2016 0.0809 Baa -0.0008 -0.423 -0.151 -0.141 -0.1059 0.1629 0.9809 13 H(1) Bbb -0.0008 -0.421 -0.150 -0.140 0.0575 0.9858 -0.1575 Bcc 0.0016 0.844 0.301 0.282 0.9927 -0.0397 0.1138 Baa -0.0012 -0.628 -0.224 -0.209 0.2658 0.9533 0.1434 14 H(1) Bbb -0.0011 -0.604 -0.215 -0.201 0.0879 -0.1721 0.9811 Bcc 0.0023 1.231 0.439 0.411 0.9600 -0.2482 -0.1296 Baa -0.0008 -0.423 -0.151 -0.141 0.1576 0.7213 0.6744 15 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 -0.3537 -0.5964 0.7206 Bcc 0.0016 0.836 0.298 0.279 0.9220 -0.3521 0.1612 Baa -0.8454 61.170 21.827 20.404 0.8496 -0.5275 -0.0035 16 O(17) Bbb -0.7488 54.182 19.334 18.073 0.4659 0.7472 0.4739 Bcc 1.5942 -115.352 -41.160 -38.477 -0.2474 -0.4042 0.8806 Baa -1.5472 111.955 39.948 37.344 0.9680 -0.1408 0.2077 17 O(17) Bbb -1.5123 109.432 39.048 36.503 0.0427 0.9081 0.4166 Bcc 3.0595 -221.387 -78.996 -73.847 -0.2473 -0.3944 0.8850 Baa -0.0025 0.182 0.065 0.061 0.7901 -0.1915 -0.5823 18 O(17) Bbb -0.0015 0.107 0.038 0.036 -0.2093 0.8086 -0.5499 Bcc 0.0040 -0.288 -0.103 -0.096 0.5762 0.5564 0.5987 Baa -0.0017 0.124 0.044 0.042 -0.2673 0.2323 0.9352 19 O(17) Bbb -0.0015 0.107 0.038 0.036 -0.6194 0.7020 -0.3514 Bcc 0.0032 -0.231 -0.083 -0.077 0.7382 0.6732 0.0438 Baa -0.0010 -0.518 -0.185 -0.173 -0.1544 0.2797 0.9476 20 H(1) Bbb -0.0010 -0.511 -0.183 -0.171 -0.5632 0.7631 -0.3170 Bcc 0.0019 1.029 0.367 0.343 0.8118 0.5826 -0.0397 --------------------------------------------------------------------------------- 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 -0.001742108 -0.002635552 -0.002255056 2 6 0.000749842 0.000213426 -0.001064425 3 1 -0.000321403 0.002947171 -0.002128048 4 1 0.003758331 -0.000777471 -0.000908388 5 6 -0.003090973 -0.005243977 -0.001999338 6 1 0.001360272 -0.002358304 0.001529275 7 6 0.003090887 0.003886914 0.002958852 8 1 -0.000601914 -0.000248296 0.003152812 9 6 -0.000646119 0.000597548 -0.000865088 10 1 0.002387315 0.003006445 0.000536174 11 1 -0.000432431 0.000142705 -0.003709057 12 6 -0.000764738 0.000227459 0.000090937 13 1 -0.002996114 -0.002487727 -0.000505002 14 1 -0.000256001 0.000884602 0.004010290 15 1 -0.001739972 0.003611408 -0.001566544 16 8 -0.014122923 0.009908125 0.000583176 17 8 0.020481034 -0.004013998 0.004089629 18 8 -0.008344159 0.007362630 -0.010755708 19 8 0.013727538 -0.012239233 0.003866523 20 1 -0.010496364 -0.002783875 0.004938986 ------------------------------------------------------------------- Cartesian Forces: Max 0.020481034 RMS 0.005334794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021209240 RMS 0.003932801 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 0.00323 0.00339 0.00495 0.00497 Eigenvalues --- 0.00705 0.01240 0.03452 0.03756 0.03936 Eigenvalues --- 0.04781 0.04798 0.04824 0.05437 0.05542 Eigenvalues --- 0.05623 0.05863 0.07725 0.07982 0.08422 Eigenvalues --- 0.12268 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17034 0.17157 Eigenvalues --- 0.19412 0.19487 0.21931 0.25000 0.25000 Eigenvalues --- 0.28294 0.29104 0.29212 0.30323 0.33832 Eigenvalues --- 0.33991 0.34014 0.34023 0.34145 0.34241 Eigenvalues --- 0.34244 0.34275 0.34343 0.34535 0.35197 Eigenvalues --- 0.36922 0.40393 0.52462 0.61127 RFO step: Lambda=-3.72165985D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03476833 RMS(Int)= 0.00060192 Iteration 2 RMS(Cart)= 0.00060488 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06920 -0.00384 0.00000 -0.01110 -0.01110 2.05810 R2 2.06868 -0.00357 0.00000 -0.01030 -0.01030 2.05838 R3 2.06755 -0.00392 0.00000 -0.01129 -0.01129 2.05626 R4 2.87323 -0.00675 0.00000 -0.02198 -0.02198 2.85125 R5 2.06436 -0.00306 0.00000 -0.00878 -0.00878 2.05559 R6 2.91501 -0.00761 0.00000 -0.02654 -0.02654 2.88847 R7 2.78656 -0.00968 0.00000 -0.02722 -0.02722 2.75934 R8 2.07615 -0.00318 0.00000 -0.00930 -0.00930 2.06685 R9 2.89562 -0.00750 0.00000 -0.02534 -0.02534 2.87028 R10 2.71023 -0.00931 0.00000 -0.02283 -0.02283 2.68740 R11 2.07306 -0.00387 0.00000 -0.01126 -0.01126 2.06180 R12 2.07291 -0.00369 0.00000 -0.01072 -0.01072 2.06218 R13 2.89788 -0.00645 0.00000 -0.02189 -0.02189 2.87598 R14 2.06925 -0.00389 0.00000 -0.01125 -0.01125 2.05800 R15 2.07345 -0.00408 0.00000 -0.01186 -0.01186 2.06159 R16 2.07085 -0.00429 0.00000 -0.01243 -0.01243 2.05843 R17 2.50059 -0.02121 0.00000 -0.03449 -0.03449 2.46611 R18 2.75964 -0.01768 0.00000 -0.04741 -0.04741 2.71223 R19 1.84159 -0.01192 0.00000 -0.02255 -0.02255 1.81904 A1 1.89837 0.00061 0.00000 0.00265 0.00263 1.90100 A2 1.89613 0.00052 0.00000 0.00405 0.00405 1.90018 A3 1.90968 -0.00051 0.00000 -0.00326 -0.00327 1.90641 A4 1.89554 0.00066 0.00000 0.00427 0.00426 1.89980 A5 1.94917 -0.00090 0.00000 -0.00593 -0.00594 1.94323 A6 1.91414 -0.00032 0.00000 -0.00142 -0.00143 1.91272 A7 1.93570 0.00055 0.00000 0.00377 0.00376 1.93946 A8 2.02772 -0.00168 0.00000 -0.01142 -0.01143 2.01629 A9 1.91677 0.00035 0.00000 0.00020 0.00016 1.91693 A10 1.90027 0.00044 0.00000 0.00173 0.00173 1.90199 A11 1.84687 0.00002 0.00000 0.00739 0.00738 1.85424 A12 1.82521 0.00045 0.00000 -0.00018 -0.00021 1.82500 A13 1.88795 0.00037 0.00000 0.00206 0.00206 1.89002 A14 2.01099 -0.00168 0.00000 -0.01125 -0.01126 1.99973 A15 1.90816 0.00050 0.00000 0.00057 0.00054 1.90869 A16 1.91715 0.00058 0.00000 0.00365 0.00364 1.92079 A17 1.89547 -0.00001 0.00000 0.00670 0.00670 1.90216 A18 1.84130 0.00030 0.00000 -0.00082 -0.00085 1.84045 A19 1.87486 0.00045 0.00000 0.00155 0.00157 1.87642 A20 1.90418 0.00006 0.00000 -0.00354 -0.00354 1.90064 A21 1.97774 -0.00159 0.00000 -0.00830 -0.00831 1.96943 A22 1.86421 -0.00014 0.00000 0.00324 0.00322 1.86744 A23 1.91870 0.00054 0.00000 0.00404 0.00404 1.92274 A24 1.92024 0.00075 0.00000 0.00359 0.00355 1.92379 A25 1.94373 -0.00052 0.00000 -0.00352 -0.00353 1.94020 A26 1.94000 -0.00061 0.00000 -0.00400 -0.00400 1.93600 A27 1.92953 -0.00022 0.00000 -0.00071 -0.00071 1.92882 A28 1.88704 0.00047 0.00000 0.00173 0.00172 1.88875 A29 1.88267 0.00045 0.00000 0.00324 0.00324 1.88591 A30 1.87847 0.00051 0.00000 0.00376 0.00376 1.88223 A31 1.95673 -0.00389 0.00000 -0.01534 -0.01534 1.94139 A32 1.88465 -0.00261 0.00000 -0.01029 -0.01029 1.87436 A33 1.74604 -0.00072 0.00000 -0.00440 -0.00440 1.74164 D1 -1.15113 0.00017 0.00000 0.00152 0.00153 -1.14960 D2 1.03074 -0.00011 0.00000 -0.00208 -0.00209 1.02865 D3 3.09688 -0.00040 0.00000 -0.00989 -0.00988 3.08700 D4 3.02929 0.00033 0.00000 0.00420 0.00420 3.03349 D5 -1.07203 0.00005 0.00000 0.00059 0.00058 -1.07145 D6 0.99411 -0.00024 0.00000 -0.00721 -0.00721 0.98690 D7 0.92708 0.00030 0.00000 0.00364 0.00364 0.93072 D8 3.10894 0.00002 0.00000 0.00003 0.00002 3.10897 D9 -1.10810 -0.00027 0.00000 -0.00777 -0.00777 -1.11587 D10 3.07099 -0.00030 0.00000 -0.01823 -0.01822 3.05276 D11 0.91838 -0.00017 0.00000 -0.01671 -0.01670 0.90168 D12 -1.15105 0.00019 0.00000 -0.00869 -0.00869 -1.15975 D13 -1.01237 -0.00049 0.00000 -0.02053 -0.02053 -1.03290 D14 3.11821 -0.00036 0.00000 -0.01901 -0.01901 3.09920 D15 1.04877 0.00000 0.00000 -0.01100 -0.01100 1.03777 D16 0.95534 -0.00006 0.00000 -0.01147 -0.01148 0.94386 D17 -1.19727 0.00007 0.00000 -0.00995 -0.00996 -1.20723 D18 3.01648 0.00042 0.00000 -0.00194 -0.00195 3.01453 D19 1.33884 0.00061 0.00000 -0.00974 -0.00973 1.32912 D20 -0.75138 -0.00024 0.00000 -0.01859 -0.01859 -0.76998 D21 -2.75688 -0.00093 0.00000 -0.02354 -0.02355 -2.78042 D22 0.82268 -0.00001 0.00000 0.00008 0.00007 0.82275 D23 -1.19201 -0.00011 0.00000 -0.00273 -0.00273 -1.19475 D24 2.94542 -0.00003 0.00000 0.00100 0.00098 2.94640 D25 -1.31438 0.00027 0.00000 0.00266 0.00266 -1.31172 D26 2.95412 0.00016 0.00000 -0.00016 -0.00014 2.95397 D27 0.80836 0.00025 0.00000 0.00358 0.00357 0.81193 D28 2.92900 -0.00018 0.00000 -0.00655 -0.00655 2.92245 D29 0.91431 -0.00028 0.00000 -0.00937 -0.00935 0.90496 D30 -1.23145 -0.00019 0.00000 -0.00564 -0.00564 -1.23709 D31 -1.17508 -0.00075 0.00000 -0.00584 -0.00585 -1.18094 D32 0.88136 -0.00002 0.00000 0.00081 0.00081 0.88217 D33 2.93582 0.00081 0.00000 0.00791 0.00792 2.94373 D34 1.06208 -0.00021 0.00000 -0.00460 -0.00459 1.05748 D35 -1.04329 -0.00004 0.00000 -0.00166 -0.00167 -1.04495 D36 -3.12834 -0.00014 0.00000 -0.00331 -0.00331 -3.13165 D37 -3.12313 -0.00032 0.00000 -0.00531 -0.00531 -3.12844 D38 1.05469 -0.00015 0.00000 -0.00237 -0.00239 1.05231 D39 -1.03036 -0.00025 0.00000 -0.00402 -0.00403 -1.03439 D40 -1.07479 0.00027 0.00000 0.00320 0.00321 -1.07158 D41 3.10303 0.00044 0.00000 0.00613 0.00614 3.10917 D42 1.01798 0.00035 0.00000 0.00449 0.00450 1.02247 D43 -2.06053 0.00073 0.00000 0.08430 0.08430 -1.97623 Item Value Threshold Converged? Maximum Force 0.021209 0.000450 NO RMS Force 0.003933 0.000300 NO Maximum Displacement 0.145837 0.001800 NO RMS Displacement 0.034726 0.001200 NO Predicted change in Energy=-1.898650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.678191 1.004358 2.091936 2 6 0 -1.274005 0.257944 1.568477 3 1 0 -1.069730 -0.721854 1.998276 4 1 0 -2.328281 0.489390 1.706167 5 6 0 -0.935939 0.293946 0.098463 6 1 0 -1.241410 1.236210 -0.351055 7 6 0 0.529519 0.030435 -0.246997 8 1 0 0.624182 -0.006427 -1.335997 9 6 0 1.106539 -1.232353 0.368983 10 1 0 0.391838 -2.038321 0.195701 11 1 0 1.179200 -1.097260 1.449408 12 6 0 2.465372 -1.603170 -0.207442 13 1 0 3.195553 -0.814527 -0.031657 14 1 0 2.399112 -1.773049 -1.283042 15 1 0 2.838520 -2.517356 0.252493 16 8 0 -1.672873 -0.752026 -0.605096 17 8 0 -2.924417 -0.420285 -0.768288 18 8 0 1.330106 1.094966 0.251231 19 8 0 0.999544 2.270026 -0.503689 20 1 0 1.831213 2.404776 -0.969259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089099 0.000000 3 H 1.772535 1.089247 0.000000 4 H 1.771103 1.088128 1.770985 0.000000 5 C 2.131913 1.508817 2.158480 2.135773 0.000000 6 H 2.517773 2.154686 3.063143 2.443603 1.087769 7 C 2.806723 2.569125 2.857409 3.491777 1.528511 8 H 3.803760 3.479796 3.807696 4.268212 2.140532 9 C 3.340166 3.053976 2.766109 4.068225 2.564076 10 H 3.741466 3.151568 2.668060 4.008726 2.685501 11 H 2.877420 2.805169 2.345182 3.858213 2.869550 12 C 4.687039 4.538786 4.258974 5.569544 3.906602 13 H 4.777435 4.866989 4.724602 5.935738 4.279588 14 H 5.345490 5.074238 4.889267 6.033428 4.159758 15 H 5.305966 5.132930 4.641768 6.152197 4.708894 16 O 3.368718 2.429724 2.672497 2.704184 1.460180 17 O 3.905895 2.940123 3.344350 2.702927 2.283731 18 O 2.725741 3.035974 3.480261 3.983385 2.408305 19 O 3.339758 3.675782 4.415096 4.373620 2.830826 20 H 4.198714 4.548778 5.195917 5.303584 3.640435 6 7 8 9 10 6 H 0.000000 7 C 2.144973 0.000000 8 H 2.448406 1.093728 0.000000 9 C 3.482115 1.518887 2.154651 0.000000 10 H 3.699865 2.120068 2.555127 1.091058 0.000000 11 H 3.813936 2.138123 3.042440 1.091260 1.754228 12 C 4.671503 2.533330 2.685741 1.521906 2.156716 13 H 4.898386 2.805009 2.994375 2.167734 3.067602 14 H 4.814316 2.796663 2.504822 2.166168 2.507230 15 H 5.576680 3.474510 3.705584 2.159759 2.493782 16 O 2.050313 2.364532 2.523212 2.984071 2.561028 17 O 2.398035 3.522011 3.617475 4.266315 3.813773 18 O 2.644881 1.422110 2.056864 2.340996 3.271225 19 O 2.472640 2.302734 2.452728 3.611048 4.406848 20 H 3.344956 2.802422 2.721272 3.942684 4.813527 11 12 13 14 15 11 H 0.000000 12 C 2.157622 0.000000 13 H 2.517771 1.089046 0.000000 14 H 3.067761 1.090947 1.766083 0.000000 15 H 2.490506 1.089273 1.762906 1.762084 0.000000 16 O 3.531926 4.243542 4.902481 4.252430 4.919809 17 O 4.713400 5.546493 6.176737 5.516784 6.217004 18 O 2.502849 2.962962 2.684415 3.423781 3.914611 19 O 3.896855 4.151874 3.815723 4.348866 5.183885 20 H 4.305732 4.128699 3.620005 4.227906 5.170564 16 17 18 19 20 16 O 0.000000 17 O 1.305008 0.000000 18 O 3.628025 4.629943 0.000000 19 O 4.035456 4.765003 1.435250 0.000000 20 H 4.730395 5.535104 1.859115 0.962593 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 -0.678087 0.985410 2.098485 2 6 0 -1.275116 0.243085 1.570616 3 1 0 -1.069814 -0.740031 1.992269 4 1 0 -2.329070 0.473411 1.712588 5 6 0 -0.940509 0.290577 0.100137 6 1 0 -1.247053 1.236312 -0.341290 7 6 0 0.524137 0.029826 -0.250815 8 1 0 0.616240 0.001472 -1.340290 9 6 0 1.102628 -1.237713 0.353926 10 1 0 0.387536 -2.042329 0.176037 11 1 0 1.177827 -1.111058 1.435200 12 6 0 2.460108 -1.603967 -0.228570 13 1 0 3.190687 -0.816694 -0.048349 14 1 0 2.391322 -1.765444 -1.305305 15 1 0 2.834354 -2.521703 0.223333 16 8 0 -1.679076 -0.749896 -0.609834 17 8 0 -2.931006 -0.416936 -0.767487 18 8 0 1.325875 1.090463 0.253827 19 8 0 0.993517 2.271371 -0.491115 20 1 0 1.824086 2.409782 -0.957573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548118 1.1066921 0.8803005 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 502.0945437547 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 502.0825414648 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005126 -0.000656 0.000570 Ang= -0.60 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) = -497.862403884 A.U. after 17 cycles NFock= 17 Conv=0.40D-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 -0.000102084 -0.000104925 0.000198271 2 6 -0.000297093 0.000615912 0.000672970 3 1 -0.000287986 0.000173636 0.000085150 4 1 0.000090383 0.000017666 0.000300661 5 6 -0.000416576 -0.003484143 -0.001935597 6 1 -0.000152657 0.000003169 0.000034046 7 6 0.002301641 0.000987516 0.003698982 8 1 0.000179225 -0.000211277 -0.000386459 9 6 -0.000312788 -0.001017110 -0.000808933 10 1 0.000264112 -0.000282932 0.000318900 11 1 0.000078377 -0.000027054 -0.000134655 12 6 0.000161020 -0.000628649 0.000292716 13 1 0.000096723 -0.000042493 -0.000033701 14 1 0.000080790 -0.000047408 -0.000026240 15 1 0.000386976 0.000053002 -0.000221661 16 8 -0.004447169 0.004751546 0.000417342 17 8 0.002830620 -0.002605405 -0.000243820 18 8 -0.004020078 0.003125853 -0.004220038 19 8 0.004797564 -0.003057347 0.002870052 20 1 -0.001230998 0.001780443 -0.000877987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797564 RMS 0.001767512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005792379 RMS 0.001084778 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= -1.86D-03 DEPred=-1.90D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2783D-01 Trust test= 9.78D-01 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00323 0.00339 0.00495 0.00502 Eigenvalues --- 0.00702 0.01240 0.03499 0.03819 0.04002 Eigenvalues --- 0.04808 0.04841 0.04978 0.05476 0.05559 Eigenvalues --- 0.05673 0.05889 0.07637 0.07892 0.08350 Eigenvalues --- 0.12195 0.15718 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16135 0.16883 0.17011 Eigenvalues --- 0.19344 0.19472 0.21936 0.24043 0.25051 Eigenvalues --- 0.28506 0.29136 0.29859 0.31200 0.33815 Eigenvalues --- 0.33998 0.34018 0.34076 0.34176 0.34242 Eigenvalues --- 0.34260 0.34321 0.34492 0.34663 0.35737 Eigenvalues --- 0.36784 0.41328 0.52399 0.58372 RFO step: Lambda=-5.38980981D-04 EMin= 2.30112284D-03 Quartic linear search produced a step of -0.01868. Iteration 1 RMS(Cart)= 0.01611573 RMS(Int)= 0.00016798 Iteration 2 RMS(Cart)= 0.00020871 RMS(Int)= 0.00001361 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 -0.00003 0.00021 -0.00187 -0.00167 2.05643 R2 2.05838 -0.00018 0.00019 -0.00216 -0.00196 2.05641 R3 2.05626 -0.00005 0.00021 -0.00194 -0.00173 2.05454 R4 2.85125 0.00134 0.00041 0.00080 0.00121 2.85246 R5 2.05559 0.00003 0.00016 -0.00132 -0.00115 2.05443 R6 2.88847 0.00245 0.00050 0.00423 0.00472 2.89319 R7 2.75934 -0.00080 0.00051 -0.00660 -0.00609 2.75325 R8 2.06685 0.00041 0.00017 -0.00031 -0.00014 2.06671 R9 2.87028 0.00170 0.00047 0.00162 0.00209 2.87238 R10 2.68740 0.00035 0.00043 -0.00281 -0.00238 2.68502 R11 2.06180 -0.00001 0.00021 -0.00185 -0.00164 2.06017 R12 2.06218 -0.00013 0.00020 -0.00210 -0.00190 2.06029 R13 2.87598 0.00081 0.00041 -0.00080 -0.00039 2.87559 R14 2.05800 0.00003 0.00021 -0.00172 -0.00151 2.05649 R15 2.06159 0.00003 0.00022 -0.00182 -0.00160 2.05999 R16 2.05843 -0.00001 0.00023 -0.00201 -0.00177 2.05665 R17 2.46611 -0.00335 0.00064 -0.01088 -0.01024 2.45587 R18 2.71223 -0.00292 0.00089 -0.01533 -0.01444 2.69779 R19 1.81904 -0.00039 0.00042 -0.00434 -0.00392 1.81512 A1 1.90100 -0.00019 -0.00005 -0.00040 -0.00045 1.90055 A2 1.90018 -0.00028 -0.00008 -0.00109 -0.00117 1.89901 A3 1.90641 0.00026 0.00006 0.00123 0.00129 1.90770 A4 1.89980 -0.00031 -0.00008 -0.00159 -0.00167 1.89814 A5 1.94323 0.00020 0.00011 0.00025 0.00037 1.94359 A6 1.91272 0.00032 0.00003 0.00153 0.00156 1.91428 A7 1.93946 -0.00020 -0.00007 -0.00549 -0.00556 1.93390 A8 2.01629 0.00013 0.00021 0.00137 0.00155 2.01784 A9 1.91693 -0.00006 0.00000 0.00358 0.00355 1.92048 A10 1.90199 -0.00017 -0.00003 -0.00335 -0.00338 1.89862 A11 1.85424 -0.00028 -0.00014 -0.00376 -0.00388 1.85037 A12 1.82500 0.00059 0.00000 0.00801 0.00800 1.83300 A13 1.89002 -0.00024 -0.00004 -0.00536 -0.00539 1.88463 A14 1.99973 0.00046 0.00021 0.00350 0.00365 2.00337 A15 1.90869 0.00027 -0.00001 0.00736 0.00730 1.91599 A16 1.92079 -0.00047 -0.00007 -0.00779 -0.00785 1.91294 A17 1.90216 -0.00026 -0.00013 -0.00435 -0.00444 1.89772 A18 1.84045 0.00022 0.00002 0.00668 0.00664 1.84709 A19 1.87642 0.00026 -0.00003 0.00474 0.00471 1.88113 A20 1.90064 -0.00021 0.00007 -0.00217 -0.00211 1.89853 A21 1.96943 0.00042 0.00016 0.00106 0.00121 1.97064 A22 1.86744 0.00000 -0.00006 -0.00118 -0.00124 1.86619 A23 1.92274 -0.00035 -0.00008 -0.00100 -0.00108 1.92166 A24 1.92379 -0.00012 -0.00007 -0.00144 -0.00151 1.92227 A25 1.94020 0.00002 0.00007 -0.00069 -0.00062 1.93958 A26 1.93600 0.00000 0.00007 -0.00076 -0.00068 1.93531 A27 1.92882 0.00061 0.00001 0.00397 0.00398 1.93280 A28 1.88875 -0.00008 -0.00003 -0.00083 -0.00087 1.88789 A29 1.88591 -0.00031 -0.00006 -0.00113 -0.00119 1.88472 A30 1.88223 -0.00027 -0.00007 -0.00066 -0.00073 1.88149 A31 1.94139 0.00468 0.00029 0.01584 0.01613 1.95752 A32 1.87436 0.00579 0.00019 0.02102 0.02121 1.89557 A33 1.74164 0.00419 0.00008 0.02487 0.02495 1.76659 D1 -1.14960 -0.00011 -0.00003 -0.01042 -0.01045 -1.16005 D2 1.02865 -0.00041 0.00004 -0.01857 -0.01853 1.01012 D3 3.08700 0.00039 0.00018 -0.00470 -0.00451 3.08249 D4 3.03349 -0.00016 -0.00008 -0.01089 -0.01097 3.02252 D5 -1.07145 -0.00047 -0.00001 -0.01904 -0.01905 -1.09050 D6 0.98690 0.00034 0.00013 -0.00517 -0.00503 0.98186 D7 0.93072 -0.00011 -0.00007 -0.01009 -0.01016 0.92057 D8 3.10897 -0.00041 0.00000 -0.01823 -0.01823 3.09074 D9 -1.11587 0.00039 0.00015 -0.00436 -0.00422 -1.12009 D10 3.05276 0.00015 0.00034 -0.01169 -0.01134 3.04143 D11 0.90168 0.00063 0.00031 0.00011 0.00043 0.90211 D12 -1.15975 -0.00015 0.00016 -0.01585 -0.01569 -1.17544 D13 -1.03290 -0.00017 0.00038 -0.02085 -0.02046 -1.05336 D14 3.09920 0.00031 0.00036 -0.00906 -0.00869 3.09051 D15 1.03777 -0.00046 0.00021 -0.02501 -0.02482 1.01295 D16 0.94386 -0.00027 0.00021 -0.02269 -0.02248 0.92138 D17 -1.20723 0.00020 0.00019 -0.01089 -0.01071 -1.21793 D18 3.01453 -0.00057 0.00004 -0.02685 -0.02683 2.98770 D19 1.32912 -0.00051 0.00018 -0.03366 -0.03349 1.29563 D20 -0.76998 -0.00007 0.00035 -0.02684 -0.02650 -0.79648 D21 -2.78042 -0.00002 0.00044 -0.02505 -0.02459 -2.80501 D22 0.82275 -0.00041 0.00000 -0.02252 -0.02253 0.80021 D23 -1.19475 -0.00044 0.00005 -0.02253 -0.02249 -1.21723 D24 2.94640 -0.00041 -0.00002 -0.01983 -0.01986 2.92654 D25 -1.31172 -0.00006 -0.00005 -0.01199 -0.01205 -1.32376 D26 2.95397 -0.00009 0.00000 -0.01200 -0.01200 2.94198 D27 0.81193 -0.00006 -0.00007 -0.00930 -0.00937 0.80256 D28 2.92245 0.00035 0.00012 -0.00668 -0.00655 2.91591 D29 0.90496 0.00033 0.00017 -0.00669 -0.00650 0.89846 D30 -1.23709 0.00035 0.00011 -0.00399 -0.00387 -1.24095 D31 -1.18094 0.00030 0.00011 0.00038 0.00052 -1.18042 D32 0.88217 0.00002 -0.00002 -0.00437 -0.00438 0.87779 D33 2.94373 -0.00054 -0.00015 -0.01204 -0.01221 2.93152 D34 1.05748 -0.00020 0.00009 -0.00731 -0.00723 1.05026 D35 -1.04495 -0.00011 0.00003 -0.00529 -0.00526 -1.05021 D36 -3.13165 -0.00017 0.00006 -0.00655 -0.00649 -3.13814 D37 -3.12844 0.00017 0.00010 -0.00126 -0.00116 -3.12960 D38 1.05231 0.00026 0.00004 0.00077 0.00081 1.05312 D39 -1.03439 0.00020 0.00008 -0.00050 -0.00042 -1.03481 D40 -1.07158 -0.00013 -0.00006 -0.00420 -0.00426 -1.07583 D41 3.10917 -0.00004 -0.00011 -0.00217 -0.00228 3.10689 D42 1.02247 -0.00010 -0.00008 -0.00344 -0.00352 1.01895 D43 -1.97623 0.00007 -0.00157 0.02818 0.02660 -1.94963 Item Value Threshold Converged? Maximum Force 0.005792 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.063203 0.001800 NO RMS Displacement 0.016076 0.001200 NO Predicted change in Energy=-2.727497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.687003 0.983761 2.102031 2 6 0 -1.288600 0.250991 1.567855 3 1 0 -1.103176 -0.733809 1.992099 4 1 0 -2.339389 0.496540 1.700461 5 6 0 -0.938223 0.292212 0.100204 6 1 0 -1.237505 1.239314 -0.341773 7 6 0 0.532804 0.034036 -0.236573 8 1 0 0.627256 -0.009756 -1.325262 9 6 0 1.114796 -1.228966 0.377019 10 1 0 0.399047 -2.036041 0.219368 11 1 0 1.201687 -1.087780 1.454598 12 6 0 2.466076 -1.605659 -0.212649 13 1 0 3.197412 -0.815604 -0.053772 14 1 0 2.385995 -1.784057 -1.285067 15 1 0 2.847850 -2.514656 0.248268 16 8 0 -1.676586 -0.737931 -0.618372 17 8 0 -2.930444 -0.429628 -0.765764 18 8 0 1.331971 1.104208 0.248071 19 8 0 1.022810 2.279288 -0.501377 20 1 0 1.839080 2.408959 -0.990753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088217 0.000000 3 H 1.770687 1.088208 0.000000 4 H 1.768905 1.087215 1.768342 0.000000 5 C 2.132760 1.509458 2.158517 2.136782 0.000000 6 H 2.518043 2.150831 3.059121 2.436510 1.087160 7 C 2.803387 2.573041 2.869320 3.495068 1.531011 8 H 3.802721 3.479743 3.810975 4.267588 2.138659 9 C 3.334413 3.063442 2.788021 4.081699 2.570117 10 H 3.720636 3.145963 2.663655 4.013307 2.687611 11 H 2.877082 2.829605 2.393031 3.887124 2.884091 12 C 4.690922 4.551367 4.284927 5.583164 3.910121 13 H 4.793107 4.887903 4.763122 5.954428 4.284208 14 H 5.345706 5.077719 4.900730 6.036866 4.156957 15 H 5.307594 5.147848 4.671507 6.171193 4.715378 16 O 3.368100 2.430656 2.672709 2.709282 1.456957 17 O 3.905758 2.933372 3.322234 2.699888 2.289082 18 O 2.743708 3.055683 3.514240 3.994694 2.415571 19 O 3.373364 3.706525 4.451516 4.396665 2.855875 20 H 4.240000 4.581013 5.237487 5.325372 3.658445 6 7 8 9 10 6 H 0.000000 7 C 2.144238 0.000000 8 H 2.450461 1.093655 0.000000 9 C 3.484594 1.519996 2.149868 0.000000 10 H 3.704205 2.123910 2.558084 1.090193 0.000000 11 H 3.819945 2.136805 3.036401 1.090257 1.751920 12 C 4.671944 2.535097 2.676952 1.521698 2.155105 13 H 4.896337 2.802756 2.978553 2.166503 3.065113 14 H 4.812518 2.799843 2.498584 2.164856 2.504952 15 H 5.579478 3.477118 3.698860 2.161725 2.495305 16 O 2.044211 2.371309 2.517463 3.003954 2.587499 17 O 2.414784 3.533994 3.625819 4.278886 3.825776 18 O 2.639768 1.420850 2.052538 2.346805 3.276024 19 O 2.493199 2.313306 2.464746 3.617719 4.419346 20 H 3.354791 2.813433 2.725912 3.953466 4.826605 11 12 13 14 15 11 H 0.000000 12 C 2.155596 0.000000 13 H 2.516382 1.088247 0.000000 14 H 3.064825 1.090100 1.764196 0.000000 15 H 2.490194 1.088334 1.760739 1.760171 0.000000 16 O 3.564275 4.251966 4.907205 4.247756 4.937444 17 O 4.736843 5.550803 6.181143 5.510779 6.226098 18 O 2.505493 2.973523 2.693818 3.435630 3.923528 19 O 3.898075 4.154419 3.808885 4.356973 5.184076 20 H 4.314301 4.137116 3.622265 4.238764 5.176367 16 17 18 19 20 16 O 0.000000 17 O 1.299590 0.000000 18 O 3.632577 4.642057 0.000000 19 O 4.050190 4.799619 1.427609 0.000000 20 H 4.733022 5.554868 1.869283 0.960521 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 -0.684836 0.964073 2.109010 2 6 0 -1.291440 0.239940 1.568752 3 1 0 -1.111612 -0.749839 1.983717 4 1 0 -2.340574 0.490666 1.704732 5 6 0 -0.942298 0.292538 0.101171 6 1 0 -1.236230 1.245480 -0.331751 7 6 0 0.526782 0.028501 -0.239534 8 1 0 0.619867 -0.005837 -1.328680 9 6 0 1.101662 -1.243628 0.361787 10 1 0 0.380833 -2.044833 0.197476 11 1 0 1.190501 -1.112906 1.440527 12 6 0 2.450018 -1.623115 -0.232763 13 1 0 3.186330 -0.839035 -0.067399 14 1 0 2.367766 -1.791135 -1.306691 15 1 0 2.826693 -2.538632 0.219361 16 8 0 -1.687669 -0.726417 -0.626070 17 8 0 -2.939767 -0.409122 -0.769282 18 8 0 1.332965 1.089266 0.254088 19 8 0 1.030238 2.273064 -0.484183 20 1 0 1.846792 2.402253 -0.973213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9491737 1.0994379 0.8752077 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 501.5061304193 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 = 501.4941370829 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001181 0.001093 0.003257 Ang= -0.42 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) = -497.862647987 A.U. after 16 cycles NFock= 16 Conv=0.53D-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 0.000333783 0.000357128 0.000313434 2 6 -0.000037532 0.000167920 0.000208514 3 1 0.000136065 -0.000610091 0.000308545 4 1 -0.000490860 0.000127100 0.000214199 5 6 -0.000611846 -0.000283333 -0.000385533 6 1 0.000086593 0.000968682 -0.000246440 7 6 0.000133203 0.000309795 -0.000621625 8 1 -0.000143511 -0.000159566 -0.000852103 9 6 0.000168042 0.000326038 0.000091471 10 1 -0.000476482 -0.000225986 -0.000083785 11 1 -0.000045282 0.000004899 0.000794007 12 6 -0.000053020 -0.000008484 -0.000013621 13 1 0.000466420 0.000422007 0.000076459 14 1 0.000029021 -0.000148016 -0.000613026 15 1 0.000260105 -0.000465594 0.000232568 16 8 0.001236880 -0.000490303 -0.000250878 17 8 -0.000605504 0.000231342 0.000121059 18 8 -0.000291484 0.000882499 0.000039671 19 8 -0.001681811 -0.001252381 0.001631161 20 1 0.001587219 -0.000153657 -0.000964080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681811 RMS 0.000576582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819036 RMS 0.000407497 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-04 DEPred=-2.73D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 7.1953D-01 3.2567D-01 Trust test= 8.95D-01 RLast= 1.09D-01 DXMaxT set to 4.28D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00323 0.00340 0.00464 0.00502 Eigenvalues --- 0.00687 0.01241 0.03499 0.03792 0.04063 Eigenvalues --- 0.04786 0.04807 0.05191 0.05484 0.05536 Eigenvalues --- 0.05668 0.05874 0.07657 0.07899 0.08379 Eigenvalues --- 0.12232 0.15833 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16215 0.17010 0.17387 Eigenvalues --- 0.19417 0.19608 0.21949 0.24768 0.25113 Eigenvalues --- 0.28517 0.29176 0.29570 0.30527 0.33845 Eigenvalues --- 0.33997 0.34020 0.34089 0.34174 0.34242 Eigenvalues --- 0.34257 0.34327 0.34482 0.35318 0.36415 Eigenvalues --- 0.36680 0.41423 0.54023 0.59299 RFO step: Lambda=-7.99624655D-05 EMin= 2.28354655D-03 Quartic linear search produced a step of -0.08585. Iteration 1 RMS(Cart)= 0.01450132 RMS(Int)= 0.00052540 Iteration 2 RMS(Cart)= 0.00051164 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05643 0.00058 0.00014 0.00114 0.00128 2.05771 R2 2.05641 0.00070 0.00017 0.00138 0.00155 2.05796 R3 2.05454 0.00053 0.00015 0.00099 0.00114 2.05568 R4 2.85246 0.00103 -0.00010 0.00332 0.00322 2.85568 R5 2.05443 0.00092 0.00010 0.00214 0.00224 2.05668 R6 2.89319 0.00010 -0.00041 0.00137 0.00096 2.89415 R7 2.75325 -0.00007 0.00052 -0.00160 -0.00108 2.75217 R8 2.06671 0.00084 0.00001 0.00221 0.00223 2.06894 R9 2.87238 0.00041 -0.00018 0.00172 0.00154 2.87392 R10 2.68502 -0.00037 0.00020 -0.00139 -0.00119 2.68383 R11 2.06017 0.00049 0.00014 0.00093 0.00107 2.06123 R12 2.06029 0.00078 0.00016 0.00164 0.00180 2.06209 R13 2.87559 0.00080 0.00003 0.00237 0.00240 2.87799 R14 2.05649 0.00063 0.00013 0.00131 0.00144 2.05793 R15 2.05999 0.00062 0.00014 0.00129 0.00143 2.06142 R16 2.05665 0.00058 0.00015 0.00112 0.00127 2.05792 R17 2.45587 0.00063 0.00088 -0.00145 -0.00057 2.45530 R18 2.69779 -0.00149 0.00124 -0.00700 -0.00576 2.69203 R19 1.81512 0.00182 0.00034 0.00222 0.00256 1.81768 A1 1.90055 -0.00005 0.00004 -0.00077 -0.00073 1.89982 A2 1.89901 -0.00009 0.00010 -0.00062 -0.00052 1.89849 A3 1.90770 -0.00001 -0.00011 0.00009 -0.00002 1.90768 A4 1.89814 -0.00008 0.00014 -0.00057 -0.00043 1.89771 A5 1.94359 0.00000 -0.00003 0.00003 0.00000 1.94359 A6 1.91428 0.00022 -0.00013 0.00180 0.00167 1.91595 A7 1.93390 -0.00003 0.00048 -0.00070 -0.00023 1.93367 A8 2.01784 -0.00013 -0.00013 -0.00153 -0.00166 2.01618 A9 1.92048 0.00037 -0.00030 0.00247 0.00216 1.92264 A10 1.89862 0.00005 0.00029 -0.00157 -0.00128 1.89734 A11 1.85037 0.00017 0.00033 0.00295 0.00328 1.85365 A12 1.83300 -0.00042 -0.00069 -0.00123 -0.00191 1.83109 A13 1.88463 -0.00002 0.00046 -0.00030 0.00016 1.88479 A14 2.00337 0.00011 -0.00031 0.00001 -0.00030 2.00307 A15 1.91599 -0.00028 -0.00063 -0.00170 -0.00232 1.91367 A16 1.91294 0.00006 0.00067 0.00035 0.00102 1.91396 A17 1.89772 0.00026 0.00038 0.00263 0.00301 1.90073 A18 1.84709 -0.00012 -0.00057 -0.00080 -0.00137 1.84572 A19 1.88113 -0.00020 -0.00040 -0.00085 -0.00126 1.87988 A20 1.89853 0.00001 0.00018 -0.00002 0.00016 1.89869 A21 1.97064 0.00012 -0.00010 0.00092 0.00082 1.97146 A22 1.86619 -0.00002 0.00011 -0.00102 -0.00091 1.86528 A23 1.92166 0.00010 0.00009 0.00052 0.00061 1.92227 A24 1.92227 -0.00002 0.00013 0.00032 0.00045 1.92272 A25 1.93958 0.00005 0.00005 0.00012 0.00017 1.93975 A26 1.93531 0.00010 0.00006 0.00051 0.00056 1.93588 A27 1.93280 0.00004 -0.00034 0.00105 0.00071 1.93351 A28 1.88789 -0.00006 0.00007 -0.00039 -0.00031 1.88757 A29 1.88472 -0.00007 0.00010 -0.00082 -0.00072 1.88400 A30 1.88149 -0.00007 0.00006 -0.00055 -0.00049 1.88101 A31 1.95752 -0.00040 -0.00138 0.00222 0.00084 1.95835 A32 1.89557 -0.00102 -0.00182 0.00114 -0.00068 1.89489 A33 1.76659 -0.00059 -0.00214 0.00238 0.00023 1.76683 D1 -1.16005 0.00013 0.00090 -0.00138 -0.00048 -1.16053 D2 1.01012 0.00006 0.00159 -0.00530 -0.00371 1.00642 D3 3.08249 -0.00029 0.00039 -0.00609 -0.00570 3.07678 D4 3.02252 0.00019 0.00094 -0.00050 0.00045 3.02296 D5 -1.09050 0.00013 0.00164 -0.00442 -0.00278 -1.09328 D6 0.98186 -0.00023 0.00043 -0.00521 -0.00477 0.97709 D7 0.92057 0.00015 0.00087 -0.00099 -0.00012 0.92044 D8 3.09074 0.00008 0.00157 -0.00492 -0.00335 3.08739 D9 -1.12009 -0.00027 0.00036 -0.00570 -0.00534 -1.12543 D10 3.04143 0.00005 0.00097 -0.00805 -0.00708 3.03435 D11 0.90211 -0.00009 -0.00004 -0.00828 -0.00832 0.89379 D12 -1.17544 0.00019 0.00135 -0.00602 -0.00467 -1.18011 D13 -1.05336 -0.00005 0.00176 -0.01145 -0.00969 -1.06306 D14 3.09051 -0.00019 0.00075 -0.01168 -0.01093 3.07957 D15 1.01295 0.00009 0.00213 -0.00941 -0.00728 1.00567 D16 0.92138 -0.00004 0.00193 -0.00935 -0.00742 0.91396 D17 -1.21793 -0.00018 0.00092 -0.00959 -0.00867 -1.22660 D18 2.98770 0.00010 0.00230 -0.00732 -0.00501 2.98269 D19 1.29563 0.00006 0.00288 -0.01775 -0.01487 1.28076 D20 -0.79648 -0.00020 0.00227 -0.01998 -0.01771 -0.81419 D21 -2.80501 -0.00015 0.00211 -0.01895 -0.01684 -2.82185 D22 0.80021 0.00010 0.00193 0.00012 0.00205 0.80227 D23 -1.21723 0.00023 0.00193 0.00178 0.00371 -1.21352 D24 2.92654 0.00017 0.00170 0.00077 0.00247 2.92901 D25 -1.32376 0.00000 0.00103 0.00024 0.00127 -1.32249 D26 2.94198 0.00013 0.00103 0.00190 0.00293 2.94490 D27 0.80256 0.00007 0.00080 0.00089 0.00169 0.80425 D28 2.91591 -0.00027 0.00056 -0.00259 -0.00203 2.91387 D29 0.89846 -0.00014 0.00056 -0.00093 -0.00037 0.89808 D30 -1.24095 -0.00020 0.00033 -0.00194 -0.00161 -1.24257 D31 -1.18042 -0.00001 -0.00004 -0.00061 -0.00065 -1.18107 D32 0.87779 -0.00004 0.00038 -0.00040 -0.00003 0.87776 D33 2.93152 0.00010 0.00105 0.00089 0.00194 2.93346 D34 1.05026 0.00007 0.00062 -0.00296 -0.00234 1.04791 D35 -1.05021 0.00004 0.00045 -0.00289 -0.00244 -1.05265 D36 -3.13814 0.00004 0.00056 -0.00322 -0.00266 -3.14081 D37 -3.12960 -0.00004 0.00010 -0.00307 -0.00297 -3.13256 D38 1.05312 -0.00006 -0.00007 -0.00299 -0.00306 1.05006 D39 -1.03481 -0.00006 0.00004 -0.00332 -0.00329 -1.03810 D40 -1.07583 -0.00001 0.00037 -0.00381 -0.00344 -1.07927 D41 3.10689 -0.00003 0.00020 -0.00373 -0.00354 3.10335 D42 1.01895 -0.00004 0.00030 -0.00406 -0.00376 1.01519 D43 -1.94963 0.00042 -0.00228 0.08259 0.08031 -1.86932 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.077396 0.001800 NO RMS Displacement 0.014565 0.001200 NO Predicted change in Energy=-4.258807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.682610 0.968708 2.110352 2 6 0 -1.288875 0.244614 1.568298 3 1 0 -1.108863 -0.745990 1.983363 4 1 0 -2.338670 0.494996 1.704633 5 6 0 -0.937009 0.298266 0.099651 6 1 0 -1.230933 1.252499 -0.333413 7 6 0 0.534547 0.038825 -0.236147 8 1 0 0.630404 -0.003034 -1.325973 9 6 0 1.114676 -1.225981 0.377521 10 1 0 0.397837 -2.032086 0.216003 11 1 0 1.197229 -1.087064 1.456699 12 6 0 2.468863 -1.603334 -0.208326 13 1 0 3.200282 -0.812611 -0.047922 14 1 0 2.392501 -1.782980 -1.281573 15 1 0 2.850389 -2.512246 0.254549 16 8 0 -1.673951 -0.723778 -0.630692 17 8 0 -2.930985 -0.422789 -0.762690 18 8 0 1.331830 1.106504 0.255211 19 8 0 1.024977 2.281679 -0.489223 20 1 0 1.814214 2.371225 -1.031709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088895 0.000000 3 H 1.771442 1.089027 0.000000 4 H 1.769617 1.087818 1.769226 0.000000 5 C 2.134744 1.511162 2.160642 2.139935 0.000000 6 H 2.520552 2.153066 3.062075 2.440189 1.088346 7 C 2.802180 2.573566 2.871055 3.497156 1.531519 8 H 3.804815 3.481632 3.811658 4.271769 2.140086 9 C 3.324094 3.059028 2.784464 4.080267 2.570982 10 H 3.709541 3.139596 2.654759 4.011313 2.688102 11 H 2.861338 2.822505 2.389930 3.881619 2.883694 12 C 4.682248 4.548835 4.282366 5.583437 3.912914 13 H 4.786241 4.886965 4.764377 5.954937 4.286375 14 H 5.341653 5.077936 4.898439 6.040743 4.162331 15 H 5.295576 5.143901 4.667347 6.170298 4.718830 16 O 3.370548 2.433439 2.674528 2.716801 1.456385 17 O 3.904590 2.928388 3.311403 2.698305 2.288993 18 O 2.741989 3.055346 3.517843 3.993411 2.413520 19 O 3.376023 3.706337 4.453508 4.395379 2.851331 20 H 4.251321 4.572928 5.229920 5.315473 3.625792 6 7 8 9 10 6 H 0.000000 7 C 2.144618 0.000000 8 H 2.454814 1.094833 0.000000 9 C 3.485709 1.520813 2.152210 0.000000 10 H 3.707188 2.124100 2.559068 1.090758 0.000000 11 H 3.817594 2.138341 3.039683 1.091210 1.752548 12 C 4.675459 2.537526 2.681422 1.522969 2.157089 13 H 4.897127 2.804731 2.982130 2.168324 3.067650 14 H 4.821038 2.804261 2.505028 2.166952 2.506686 15 H 5.583564 3.480211 3.704393 2.163862 2.499410 16 O 2.047025 2.369534 2.512556 3.007514 2.592463 17 O 2.425087 3.535569 3.630010 4.279319 3.824752 18 O 2.633542 1.420222 2.055046 2.345762 3.274847 19 O 2.484475 2.309754 2.464904 3.614273 4.415792 20 H 3.318447 2.776789 2.669289 3.926216 4.790831 11 12 13 14 15 11 H 0.000000 12 C 2.157752 0.000000 13 H 2.520205 1.089011 0.000000 14 H 3.067753 1.090854 1.765225 0.000000 15 H 2.491836 1.089007 1.761440 1.761011 0.000000 16 O 3.568313 4.256162 4.909751 4.252244 4.944888 17 O 4.733825 5.555121 6.185086 5.518955 6.230962 18 O 2.504682 2.975051 2.695553 3.440326 3.924458 19 O 3.894190 4.154159 3.808062 4.361123 5.183343 20 H 4.304952 4.111404 3.609132 4.201698 5.155231 16 17 18 19 20 16 O 0.000000 17 O 1.299290 0.000000 18 O 3.628977 4.641815 0.000000 19 O 4.041905 4.799851 1.424562 0.000000 20 H 4.680508 5.513239 1.867720 0.961876 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 -0.680778 0.943510 2.117038 2 6 0 -1.290743 0.226413 1.569857 3 1 0 -1.112781 -0.768582 1.975188 4 1 0 -2.339381 0.478804 1.711292 5 6 0 -0.942545 0.292666 0.100850 6 1 0 -1.234579 1.251818 -0.322518 7 6 0 0.527303 0.031756 -0.241237 8 1 0 0.620182 -0.000229 -1.331654 9 6 0 1.105029 -1.240537 0.359076 10 1 0 0.385226 -2.042846 0.191940 11 1 0 1.190838 -1.111959 1.439281 12 6 0 2.456482 -1.616652 -0.233837 13 1 0 3.190814 -0.829760 -0.067998 14 1 0 2.376751 -1.786032 -1.308508 15 1 0 2.836340 -2.531037 0.219532 16 8 0 -1.684618 -0.720199 -0.637045 17 8 0 -2.941035 -0.414048 -0.762911 18 8 0 1.329237 1.092295 0.257951 19 8 0 1.024159 2.275325 -0.474678 20 1 0 1.812257 2.367454 -1.018387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521624 1.0990685 0.8758570 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 501.6055200705 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 = 501.5935010270 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001436 -0.000175 -0.001165 Ang= -0.21 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) = -497.862687773 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000109748 0.000093692 0.000004428 2 6 -0.000023072 0.000029650 -0.000009133 3 1 0.000022956 -0.000140309 0.000028114 4 1 -0.000081304 0.000023694 -0.000001988 5 6 -0.000434277 0.000000567 0.000120845 6 1 0.000076645 0.000136382 -0.000035708 7 6 -0.000155053 -0.000485663 0.000157568 8 1 -0.000020727 -0.000099415 -0.000179077 9 6 0.000095215 -0.000013000 -0.000024816 10 1 -0.000109572 -0.000111061 -0.000058888 11 1 0.000001995 0.000038144 0.000091857 12 6 -0.000129221 0.000127477 -0.000029665 13 1 0.000086537 0.000113804 0.000044406 14 1 -0.000019763 -0.000047170 -0.000133902 15 1 -0.000000795 -0.000101522 0.000086754 16 8 0.001257152 -0.000465816 -0.000128824 17 8 -0.000936715 0.000341891 0.000066385 18 8 -0.000017043 0.000209646 0.000093301 19 8 -0.000242490 0.000042497 0.000354438 20 1 0.000519782 0.000306511 -0.000446094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257152 RMS 0.000269685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978589 RMS 0.000182507 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.98D-05 DEPred=-4.26D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 7.1953D-01 2.7201D-01 Trust test= 9.34D-01 RLast= 9.07D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00226 0.00321 0.00341 0.00481 0.00542 Eigenvalues --- 0.00682 0.01245 0.03493 0.03793 0.04069 Eigenvalues --- 0.04781 0.04821 0.05051 0.05480 0.05530 Eigenvalues --- 0.05658 0.05866 0.07664 0.07840 0.08372 Eigenvalues --- 0.12236 0.15445 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16079 0.16169 0.16999 0.17304 Eigenvalues --- 0.19447 0.19597 0.21965 0.24176 0.25992 Eigenvalues --- 0.28631 0.29171 0.30052 0.31640 0.33801 Eigenvalues --- 0.33989 0.34006 0.34075 0.34171 0.34240 Eigenvalues --- 0.34257 0.34292 0.34414 0.34687 0.35864 Eigenvalues --- 0.37149 0.43224 0.52086 0.60030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.39284322D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93738 0.06262 Iteration 1 RMS(Cart)= 0.00411439 RMS(Int)= 0.00002015 Iteration 2 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00013 -0.00008 0.00055 0.00047 2.05818 R2 2.05796 0.00014 -0.00010 0.00065 0.00056 2.05852 R3 2.05568 0.00008 -0.00007 0.00041 0.00034 2.05602 R4 2.85568 0.00001 -0.00020 0.00057 0.00036 2.85605 R5 2.05668 0.00011 -0.00014 0.00072 0.00058 2.05725 R6 2.89415 0.00002 -0.00006 0.00009 0.00003 2.89418 R7 2.75217 -0.00004 0.00007 -0.00041 -0.00035 2.75182 R8 2.06894 0.00018 -0.00014 0.00089 0.00075 2.06968 R9 2.87392 -0.00004 -0.00010 0.00003 -0.00007 2.87385 R10 2.68383 0.00057 0.00007 0.00095 0.00102 2.68485 R11 2.06123 0.00016 -0.00007 0.00061 0.00054 2.06177 R12 2.06209 0.00010 -0.00011 0.00058 0.00047 2.06256 R13 2.87799 -0.00007 -0.00015 0.00017 0.00002 2.87801 R14 2.05793 0.00015 -0.00009 0.00064 0.00055 2.05848 R15 2.06142 0.00014 -0.00009 0.00062 0.00053 2.06194 R16 2.05792 0.00012 -0.00008 0.00053 0.00045 2.05838 R17 2.45530 0.00098 0.00004 0.00126 0.00130 2.45660 R18 2.69203 0.00028 0.00036 -0.00059 -0.00023 2.69180 R19 1.81768 0.00071 -0.00016 0.00166 0.00150 1.81919 A1 1.89982 0.00005 0.00005 0.00008 0.00013 1.89995 A2 1.89849 0.00005 0.00003 0.00018 0.00022 1.89871 A3 1.90768 -0.00009 0.00000 -0.00061 -0.00061 1.90707 A4 1.89771 0.00002 0.00003 0.00013 0.00015 1.89786 A5 1.94359 -0.00002 0.00000 -0.00015 -0.00015 1.94344 A6 1.91595 0.00000 -0.00010 0.00038 0.00027 1.91622 A7 1.93367 -0.00001 0.00001 0.00030 0.00031 1.93398 A8 2.01618 -0.00001 0.00010 -0.00081 -0.00071 2.01547 A9 1.92264 0.00012 -0.00014 0.00090 0.00077 1.92341 A10 1.89734 0.00001 0.00008 -0.00046 -0.00038 1.89696 A11 1.85365 0.00005 -0.00021 0.00180 0.00159 1.85524 A12 1.83109 -0.00016 0.00012 -0.00159 -0.00147 1.82962 A13 1.88479 0.00002 -0.00001 0.00011 0.00010 1.88489 A14 2.00307 -0.00006 0.00002 -0.00057 -0.00055 2.00251 A15 1.91367 0.00005 0.00015 -0.00013 0.00002 1.91368 A16 1.91396 -0.00002 -0.00006 -0.00028 -0.00035 1.91362 A17 1.90073 0.00002 -0.00019 0.00136 0.00117 1.90190 A18 1.84572 -0.00001 0.00009 -0.00037 -0.00029 1.84543 A19 1.87988 0.00002 0.00008 -0.00026 -0.00018 1.87970 A20 1.89869 0.00001 -0.00001 -0.00011 -0.00012 1.89857 A21 1.97146 -0.00009 -0.00005 -0.00037 -0.00042 1.97104 A22 1.86528 0.00000 0.00006 0.00017 0.00023 1.86551 A23 1.92227 0.00003 -0.00004 0.00034 0.00030 1.92257 A24 1.92272 0.00003 -0.00003 0.00024 0.00021 1.92293 A25 1.93975 -0.00002 -0.00001 -0.00003 -0.00004 1.93970 A26 1.93588 0.00002 -0.00004 0.00026 0.00022 1.93610 A27 1.93351 -0.00008 -0.00004 -0.00047 -0.00051 1.93300 A28 1.88757 0.00002 0.00002 0.00029 0.00031 1.88788 A29 1.88400 0.00004 0.00005 -0.00004 0.00001 1.88401 A30 1.88101 0.00003 0.00003 0.00000 0.00003 1.88104 A31 1.95835 -0.00045 -0.00005 -0.00168 -0.00173 1.95662 A32 1.89489 0.00075 0.00004 0.00235 0.00240 1.89728 A33 1.76683 0.00044 -0.00001 0.00230 0.00228 1.76911 D1 -1.16053 0.00004 0.00003 -0.00034 -0.00031 -1.16084 D2 1.00642 0.00003 0.00023 -0.00136 -0.00113 1.00529 D3 3.07678 -0.00009 0.00036 -0.00330 -0.00294 3.07384 D4 3.02296 0.00005 -0.00003 0.00005 0.00002 3.02299 D5 -1.09328 0.00004 0.00017 -0.00096 -0.00079 -1.09407 D6 0.97709 -0.00008 0.00030 -0.00290 -0.00261 0.97448 D7 0.92044 0.00004 0.00001 -0.00026 -0.00025 0.92019 D8 3.08739 0.00003 0.00021 -0.00128 -0.00107 3.08632 D9 -1.12543 -0.00009 0.00033 -0.00322 -0.00288 -1.12831 D10 3.03435 -0.00002 0.00044 -0.00356 -0.00312 3.03123 D11 0.89379 0.00003 0.00052 -0.00288 -0.00236 0.89143 D12 -1.18011 0.00004 0.00029 -0.00193 -0.00164 -1.18175 D13 -1.06306 -0.00004 0.00061 -0.00415 -0.00354 -1.06660 D14 3.07957 0.00001 0.00068 -0.00347 -0.00279 3.07678 D15 1.00567 0.00002 0.00046 -0.00252 -0.00207 1.00361 D16 0.91396 -0.00005 0.00046 -0.00306 -0.00260 0.91136 D17 -1.22660 0.00000 0.00054 -0.00239 -0.00185 -1.22845 D18 2.98269 0.00001 0.00031 -0.00143 -0.00112 2.98156 D19 1.28076 -0.00002 0.00093 -0.01059 -0.00966 1.27110 D20 -0.81419 -0.00010 0.00111 -0.01251 -0.01140 -0.82559 D21 -2.82185 -0.00007 0.00105 -0.01206 -0.01100 -2.83285 D22 0.80227 0.00000 -0.00013 0.00235 0.00222 0.80449 D23 -1.21352 -0.00002 -0.00023 0.00234 0.00211 -1.21142 D24 2.92901 -0.00001 -0.00015 0.00236 0.00221 2.93122 D25 -1.32249 0.00003 -0.00008 0.00283 0.00275 -1.31974 D26 2.94490 0.00001 -0.00018 0.00282 0.00263 2.94754 D27 0.80425 0.00002 -0.00011 0.00284 0.00273 0.80699 D28 2.91387 0.00002 0.00013 0.00158 0.00171 2.91558 D29 0.89808 0.00000 0.00002 0.00156 0.00159 0.89967 D30 -1.24257 0.00001 0.00010 0.00159 0.00169 -1.24088 D31 -1.18107 -0.00007 0.00004 -0.00275 -0.00271 -1.18378 D32 0.87776 0.00000 0.00000 -0.00189 -0.00189 0.87587 D33 2.93346 -0.00002 -0.00012 -0.00175 -0.00187 2.93160 D34 1.04791 0.00001 0.00015 -0.00126 -0.00111 1.04680 D35 -1.05265 -0.00002 0.00015 -0.00177 -0.00162 -1.05427 D36 -3.14081 -0.00001 0.00017 -0.00163 -0.00147 3.14091 D37 -3.13256 0.00000 0.00019 -0.00160 -0.00141 -3.13398 D38 1.05006 -0.00003 0.00019 -0.00211 -0.00192 1.04814 D39 -1.03810 -0.00002 0.00021 -0.00197 -0.00177 -1.03987 D40 -1.07927 0.00003 0.00022 -0.00103 -0.00082 -1.08009 D41 3.10335 0.00000 0.00022 -0.00155 -0.00133 3.10202 D42 1.01519 0.00001 0.00024 -0.00141 -0.00118 1.01402 D43 -1.86932 -0.00014 -0.00503 -0.00721 -0.01224 -1.88155 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019013 0.001800 NO RMS Displacement 0.004112 0.001200 NO Predicted change in Energy=-6.460782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680227 0.965798 2.109478 2 6 0 -1.288616 0.243098 1.567446 3 1 0 -1.109294 -0.748622 1.980917 4 1 0 -2.338035 0.494859 1.705557 5 6 0 -0.938160 0.298356 0.098323 6 1 0 -1.231297 1.253724 -0.333535 7 6 0 0.533171 0.038505 -0.238219 8 1 0 0.628256 -0.005473 -1.328426 9 6 0 1.112978 -1.225698 0.376905 10 1 0 0.396425 -2.032295 0.214645 11 1 0 1.194018 -1.086001 1.456348 12 6 0 2.468139 -1.602243 -0.207232 13 1 0 3.198655 -0.810222 -0.047144 14 1 0 2.393072 -1.783980 -1.280503 15 1 0 2.850099 -2.510131 0.257853 16 8 0 -1.673881 -0.723618 -0.632982 17 8 0 -2.934021 -0.427660 -0.752964 18 8 0 1.331239 1.106701 0.252302 19 8 0 1.029059 2.282359 -0.493046 20 1 0 1.824276 2.377964 -1.027113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089143 0.000000 3 H 1.771965 1.089322 0.000000 4 H 1.770102 1.087997 1.769709 0.000000 5 C 2.134655 1.511355 2.160927 2.140435 0.000000 6 H 2.520891 2.153689 3.062835 2.441033 1.088650 7 C 2.800694 2.573167 2.870857 3.497191 1.531534 8 H 3.804561 3.481703 3.810918 4.272501 2.140464 9 C 3.319646 3.056534 2.781897 4.078618 2.570509 10 H 3.706500 3.137969 2.652306 4.010810 2.688231 11 H 2.854689 2.818212 2.386261 3.877708 2.882162 12 C 4.676985 4.546204 4.279566 5.581747 3.912609 13 H 4.780271 4.883849 4.761853 5.952321 4.285247 14 H 5.338391 5.076877 4.896467 6.040946 4.163459 15 H 5.289026 5.140453 4.663545 6.167863 4.718469 16 O 3.370840 2.434101 2.674294 2.719292 1.456202 17 O 3.900626 2.922597 3.302536 2.692687 2.288067 18 O 2.741341 3.055986 3.519450 3.993729 2.413980 19 O 3.380551 3.711581 4.458687 4.400720 2.855860 20 H 4.254991 4.580337 5.237329 5.323382 3.636265 6 7 8 9 10 6 H 0.000000 7 C 2.144572 0.000000 8 H 2.456283 1.095229 0.000000 9 C 3.485382 1.520777 2.152221 0.000000 10 H 3.707817 2.124147 2.557894 1.091044 0.000000 11 H 3.815776 2.138408 3.040163 1.091458 1.753128 12 C 4.675289 2.537147 2.681775 1.522978 2.157527 13 H 4.895546 2.803864 2.982659 2.168521 3.068304 14 H 4.822909 2.804825 2.505984 2.167330 2.506736 15 H 5.583381 3.479912 3.704885 2.163684 2.500142 16 O 2.048275 2.368068 2.509823 3.006417 2.591771 17 O 2.429452 3.536055 3.633072 4.276876 3.821386 18 O 2.632758 1.420762 2.056652 2.345900 3.275453 19 O 2.488523 2.312082 2.468336 3.615290 4.417839 20 H 3.328888 2.786104 2.683659 3.932377 4.799074 11 12 13 14 15 11 H 0.000000 12 C 2.158098 0.000000 13 H 2.520934 1.089302 0.000000 14 H 3.068429 1.091134 1.765882 0.000000 15 H 2.491413 1.089247 1.761875 1.761450 0.000000 16 O 3.566717 4.255535 4.908392 4.252501 4.944857 17 O 4.728126 5.555249 6.185001 5.522302 6.230126 18 O 2.505294 2.973566 2.692862 3.439915 3.922810 19 O 3.895279 4.152442 3.803950 4.360703 5.181505 20 H 4.308579 4.114464 3.607463 4.208267 5.157220 16 17 18 19 20 16 O 0.000000 17 O 1.299976 0.000000 18 O 3.628297 4.642980 0.000000 19 O 4.044919 4.808094 1.424439 0.000000 20 H 4.691721 5.530648 1.869785 0.962672 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 -0.678213 0.938904 2.117226 2 6 0 -1.291641 0.226033 1.567906 3 1 0 -1.117800 -0.771340 1.969960 4 1 0 -2.339344 0.482550 1.710230 5 6 0 -0.942704 0.295707 0.099035 6 1 0 -1.230602 1.257625 -0.321663 7 6 0 0.526604 0.030789 -0.242356 8 1 0 0.620052 -0.001490 -1.333114 9 6 0 1.099530 -1.243731 0.357743 10 1 0 0.377909 -2.044115 0.187370 11 1 0 1.182769 -1.116682 1.438580 12 6 0 2.451653 -1.621846 -0.232387 13 1 0 3.187146 -0.836099 -0.064370 14 1 0 2.374141 -1.791037 -1.307533 15 1 0 2.828701 -2.537198 0.221952 16 8 0 -1.685510 -0.713516 -0.642742 17 8 0 -2.943986 -0.408631 -0.757718 18 8 0 1.331733 1.088563 0.259089 19 8 0 1.035731 2.274337 -0.472589 20 1 0 1.830840 2.371147 -1.006600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534287 1.0986223 0.8753076 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 501.5531228417 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 = 501.5411043360 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000563 0.000249 0.001376 Ang= -0.17 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) = -497.862693627 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 0.000001998 -0.000016695 -0.000049033 2 6 -0.000054383 0.000058120 0.000014771 3 1 -0.000029297 0.000054995 -0.000044422 4 1 0.000060415 -0.000015815 -0.000012571 5 6 -0.000032526 -0.000039814 0.000179830 6 1 0.000006898 -0.000069300 -0.000020491 7 6 -0.000048920 -0.000094204 -0.000070284 8 1 0.000027059 0.000061793 0.000098004 9 6 0.000092991 0.000008526 0.000035055 10 1 0.000027256 0.000018621 -0.000014487 11 1 0.000027245 -0.000018155 -0.000079934 12 6 -0.000001920 0.000011686 -0.000013570 13 1 -0.000050075 -0.000034710 -0.000001708 14 1 -0.000006574 0.000007352 0.000050521 15 1 -0.000016383 0.000018939 -0.000008874 16 8 0.000408402 0.000040692 -0.000055778 17 8 -0.000478892 0.000034468 -0.000029072 18 8 0.000233795 -0.000044808 0.000084771 19 8 -0.000099048 0.000122982 -0.000168648 20 1 -0.000068041 -0.000104674 0.000105918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478892 RMS 0.000105106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474625 RMS 0.000075222 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.85D-06 DEPred=-6.46D-06 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 7.1953D-01 7.8460D-02 Trust test= 9.06D-01 RLast= 2.62D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00224 0.00319 0.00343 0.00428 0.00522 Eigenvalues --- 0.00624 0.01260 0.03497 0.03776 0.04097 Eigenvalues --- 0.04796 0.04814 0.05467 0.05532 0.05625 Eigenvalues --- 0.05752 0.05870 0.07657 0.07789 0.08417 Eigenvalues --- 0.12228 0.15739 0.15978 0.16000 0.16000 Eigenvalues --- 0.16009 0.16075 0.16484 0.16989 0.17276 Eigenvalues --- 0.19415 0.19649 0.21976 0.25322 0.27893 Eigenvalues --- 0.29072 0.29260 0.30346 0.32201 0.33872 Eigenvalues --- 0.33974 0.34001 0.34103 0.34168 0.34243 Eigenvalues --- 0.34248 0.34329 0.34514 0.35542 0.36687 Eigenvalues --- 0.37622 0.43697 0.52011 0.58310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.53543634D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92942 0.08307 -0.01250 Iteration 1 RMS(Cart)= 0.00161628 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05818 -0.00003 -0.00002 0.00003 0.00002 2.05820 R2 2.05852 -0.00007 -0.00002 -0.00004 -0.00006 2.05846 R3 2.05602 -0.00006 -0.00001 -0.00008 -0.00008 2.05593 R4 2.85605 -0.00009 0.00001 -0.00017 -0.00016 2.85589 R5 2.05725 -0.00005 -0.00001 0.00001 -0.00001 2.05724 R6 2.89418 0.00012 0.00001 0.00038 0.00039 2.89457 R7 2.75182 0.00003 0.00001 -0.00001 0.00000 2.75183 R8 2.06968 -0.00010 -0.00002 -0.00007 -0.00009 2.06959 R9 2.87385 0.00000 0.00002 0.00000 0.00002 2.87387 R10 2.68485 0.00003 -0.00009 0.00035 0.00026 2.68512 R11 2.06177 -0.00003 -0.00002 0.00007 0.00004 2.06182 R12 2.06256 -0.00008 -0.00001 -0.00009 -0.00010 2.06246 R13 2.87801 -0.00008 0.00003 -0.00024 -0.00021 2.87780 R14 2.05848 -0.00006 -0.00002 -0.00001 -0.00003 2.05845 R15 2.06194 -0.00005 -0.00002 0.00001 -0.00001 2.06193 R16 2.05838 -0.00003 -0.00002 0.00006 0.00004 2.05842 R17 2.45660 0.00047 -0.00010 0.00107 0.00098 2.45757 R18 2.69180 0.00008 -0.00006 0.00019 0.00014 2.69194 R19 1.81919 -0.00013 -0.00007 0.00019 0.00011 1.81930 A1 1.89995 0.00003 -0.00002 0.00023 0.00021 1.90016 A2 1.89871 0.00002 -0.00002 0.00021 0.00018 1.89889 A3 1.90707 -0.00005 0.00004 -0.00043 -0.00039 1.90668 A4 1.89786 0.00000 -0.00002 0.00004 0.00002 1.89788 A5 1.94344 -0.00001 0.00001 -0.00010 -0.00009 1.94334 A6 1.91622 0.00000 0.00000 0.00008 0.00008 1.91629 A7 1.93398 -0.00002 -0.00002 -0.00023 -0.00025 1.93373 A8 2.01547 0.00005 0.00003 0.00031 0.00034 2.01581 A9 1.92341 0.00004 -0.00003 0.00076 0.00073 1.92414 A10 1.89696 -0.00002 0.00001 -0.00050 -0.00049 1.89647 A11 1.85524 -0.00003 -0.00007 -0.00026 -0.00034 1.85491 A12 1.82962 -0.00002 0.00008 -0.00012 -0.00004 1.82958 A13 1.88489 -0.00004 0.00000 -0.00026 -0.00027 1.88462 A14 2.00251 0.00014 0.00004 0.00079 0.00083 2.00334 A15 1.91368 -0.00004 -0.00003 0.00002 -0.00001 1.91367 A16 1.91362 -0.00003 0.00004 -0.00016 -0.00012 1.91350 A17 1.90190 -0.00002 -0.00005 -0.00054 -0.00058 1.90132 A18 1.84543 -0.00002 0.00000 0.00008 0.00009 1.84552 A19 1.87970 0.00000 0.00000 -0.00010 -0.00011 1.87959 A20 1.89857 0.00002 0.00001 0.00020 0.00021 1.89879 A21 1.97104 0.00000 0.00004 -0.00013 -0.00009 1.97095 A22 1.86551 0.00001 -0.00003 0.00023 0.00020 1.86571 A23 1.92257 -0.00001 -0.00001 -0.00011 -0.00013 1.92244 A24 1.92293 -0.00002 -0.00001 -0.00006 -0.00007 1.92286 A25 1.93970 -0.00002 0.00001 -0.00011 -0.00010 1.93960 A26 1.93610 -0.00001 -0.00001 0.00001 0.00000 1.93610 A27 1.93300 -0.00001 0.00004 -0.00017 -0.00013 1.93287 A28 1.88788 0.00001 -0.00003 0.00016 0.00014 1.88802 A29 1.88401 0.00001 -0.00001 0.00008 0.00007 1.88408 A30 1.88104 0.00001 -0.00001 0.00005 0.00004 1.88107 A31 1.95662 0.00014 0.00013 0.00004 0.00017 1.95680 A32 1.89728 -0.00031 -0.00018 -0.00046 -0.00064 1.89664 A33 1.76911 -0.00019 -0.00016 -0.00048 -0.00063 1.76848 D1 -1.16084 -0.00001 0.00002 -0.00125 -0.00123 -1.16207 D2 1.00529 -0.00002 0.00003 -0.00187 -0.00184 1.00346 D3 3.07384 0.00002 0.00014 -0.00125 -0.00111 3.07273 D4 3.02299 -0.00001 0.00000 -0.00118 -0.00118 3.02181 D5 -1.09407 -0.00003 0.00002 -0.00180 -0.00178 -1.09585 D6 0.97448 0.00002 0.00012 -0.00119 -0.00106 0.97342 D7 0.92019 -0.00001 0.00002 -0.00121 -0.00120 0.91899 D8 3.08632 -0.00002 0.00003 -0.00184 -0.00180 3.08452 D9 -1.12831 0.00002 0.00014 -0.00122 -0.00108 -1.12939 D10 3.03123 0.00006 0.00013 0.00033 0.00047 3.03170 D11 0.89143 0.00003 0.00006 0.00019 0.00026 0.89168 D12 -1.18175 -0.00001 0.00006 -0.00045 -0.00040 -1.18214 D13 -1.06660 0.00004 0.00013 -0.00015 -0.00002 -1.06661 D14 3.07678 0.00002 0.00006 -0.00029 -0.00023 3.07656 D15 1.00361 -0.00002 0.00005 -0.00093 -0.00088 1.00273 D16 0.91136 -0.00001 0.00009 -0.00072 -0.00063 0.91073 D17 -1.22845 -0.00004 0.00002 -0.00086 -0.00084 -1.22929 D18 2.98156 -0.00007 0.00002 -0.00151 -0.00149 2.98007 D19 1.27110 -0.00007 0.00050 -0.00795 -0.00745 1.26364 D20 -0.82559 -0.00005 0.00058 -0.00794 -0.00735 -0.83295 D21 -2.83285 0.00000 0.00057 -0.00721 -0.00664 -2.83949 D22 0.80449 0.00001 -0.00013 -0.00047 -0.00061 0.80388 D23 -1.21142 -0.00001 -0.00010 -0.00079 -0.00089 -1.21231 D24 2.93122 -0.00001 -0.00012 -0.00077 -0.00090 2.93032 D25 -1.31974 -0.00001 -0.00018 -0.00057 -0.00075 -1.32049 D26 2.94754 -0.00003 -0.00015 -0.00089 -0.00104 2.94650 D27 0.80699 -0.00003 -0.00017 -0.00087 -0.00104 0.80595 D28 2.91558 0.00003 -0.00015 0.00009 -0.00006 2.91553 D29 0.89967 0.00001 -0.00012 -0.00023 -0.00034 0.89933 D30 -1.24088 0.00002 -0.00014 -0.00021 -0.00035 -1.24123 D31 -1.18378 0.00009 0.00018 0.00105 0.00123 -1.18255 D32 0.87587 0.00001 0.00013 0.00043 0.00056 0.87643 D33 2.93160 -0.00005 0.00016 0.00003 0.00018 2.93178 D34 1.04680 0.00001 0.00005 -0.00010 -0.00005 1.04675 D35 -1.05427 0.00001 0.00008 -0.00024 -0.00015 -1.05442 D36 3.14091 0.00001 0.00007 -0.00019 -0.00012 3.14079 D37 -3.13398 0.00000 0.00006 -0.00040 -0.00034 -3.13431 D38 1.04814 0.00000 0.00010 -0.00054 -0.00044 1.04770 D39 -1.03987 0.00000 0.00008 -0.00049 -0.00040 -1.04027 D40 -1.08009 -0.00001 0.00001 -0.00023 -0.00021 -1.08030 D41 3.10202 -0.00001 0.00005 -0.00037 -0.00032 3.10171 D42 1.01402 -0.00001 0.00004 -0.00032 -0.00028 1.01374 D43 -1.88155 0.00002 0.00187 -0.00032 0.00155 -1.88000 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007639 0.001800 NO RMS Displacement 0.001616 0.001200 NO Predicted change in Energy=-1.278972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680248 0.964919 2.109330 2 6 0 -1.289824 0.243547 1.566845 3 1 0 -1.112850 -0.748675 1.980037 4 1 0 -2.338804 0.497371 1.704161 5 6 0 -0.937931 0.298599 0.098144 6 1 0 -1.229920 1.254328 -0.333684 7 6 0 0.533752 0.038341 -0.237490 8 1 0 0.629321 -0.005140 -1.327627 9 6 0 1.113860 -1.225950 0.377196 10 1 0 0.397273 -2.032534 0.214859 11 1 0 1.195505 -1.086613 1.456587 12 6 0 2.468630 -1.602291 -0.207685 13 1 0 3.199083 -0.810184 -0.047848 14 1 0 2.392973 -1.784004 -1.280911 15 1 0 2.850836 -2.510194 0.257217 16 8 0 -1.673494 -0.722268 -0.634867 17 8 0 -2.935459 -0.429499 -0.748921 18 8 0 1.331779 1.106707 0.253133 19 8 0 1.028405 2.282103 -0.492282 20 1 0 1.822969 2.376860 -1.027579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089152 0.000000 3 H 1.772079 1.089290 0.000000 4 H 1.770189 1.087952 1.769661 0.000000 5 C 2.134304 1.511271 2.160764 2.140384 0.000000 6 H 2.520757 2.153434 3.062521 2.440373 1.088647 7 C 2.799984 2.573551 2.871954 3.497469 1.531742 8 H 3.803769 3.481800 3.811646 4.272472 2.140411 9 C 3.319491 3.058167 2.784803 4.080632 2.571374 10 H 3.706049 3.139221 2.654171 4.013049 2.688973 11 H 2.855400 2.821054 2.390963 3.880933 2.883701 12 C 4.677025 4.547752 4.282731 5.583471 3.913000 13 H 4.780546 4.885475 4.765382 5.953774 4.285510 14 H 5.338071 5.077763 4.898621 6.041940 4.163406 15 H 5.289167 5.142303 4.667105 6.170207 4.719044 16 O 3.371017 2.434653 2.674461 2.720516 1.456203 17 O 3.898715 2.919568 3.297119 2.689367 2.288617 18 O 2.741136 3.056745 3.521484 3.993739 2.414258 19 O 3.379772 3.710782 4.459030 4.398605 2.854710 20 H 4.254395 4.579470 5.237724 5.321206 3.634417 6 7 8 9 10 6 H 0.000000 7 C 2.144392 0.000000 8 H 2.455802 1.095181 0.000000 9 C 3.485748 1.520788 2.152109 0.000000 10 H 3.708386 2.124093 2.558014 1.091067 0.000000 11 H 3.816774 2.138537 3.040065 1.091406 1.753234 12 C 4.674979 2.536990 2.681085 1.522866 2.157352 13 H 4.894893 2.803560 2.981544 2.168335 3.068109 14 H 4.822246 2.804706 2.505396 2.167227 2.506375 15 H 5.583312 3.479748 3.704343 2.163507 2.499985 16 O 2.048024 2.368199 2.509411 3.007874 2.593628 17 O 2.432398 3.537776 3.636295 4.277787 3.821740 18 O 2.632195 1.420902 2.056320 2.346096 3.275607 19 O 2.486264 2.311724 2.467498 3.615208 4.417519 20 H 3.325914 2.784778 2.681183 3.931471 4.797814 11 12 13 14 15 11 H 0.000000 12 C 2.157909 0.000000 13 H 2.520726 1.089286 0.000000 14 H 3.068254 1.091127 1.765951 0.000000 15 H 2.491022 1.089267 1.761924 1.761485 0.000000 16 O 3.569045 4.256068 4.908596 4.252153 4.945913 17 O 4.728735 5.556308 6.186197 5.523576 6.230796 18 O 2.505499 2.973794 2.692932 3.440295 3.922948 19 O 3.895416 4.152561 3.804156 4.360872 5.181613 20 H 4.308183 4.113726 3.607049 4.207358 5.156598 16 17 18 19 20 16 O 0.000000 17 O 1.300492 0.000000 18 O 3.628409 4.644714 0.000000 19 O 4.043121 4.809457 1.424512 0.000000 20 H 4.688717 5.531360 1.869433 0.962733 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 -0.679063 0.939083 2.116003 2 6 0 -1.293381 0.227183 1.566400 3 1 0 -1.121891 -0.770445 1.968747 4 1 0 -2.340718 0.485695 1.707453 5 6 0 -0.942504 0.295929 0.098033 6 1 0 -1.229239 1.257944 -0.323228 7 6 0 0.527310 0.030621 -0.241807 8 1 0 0.621630 -0.001714 -1.332440 9 6 0 1.100504 -1.243595 0.358709 10 1 0 0.379021 -2.044152 0.188422 11 1 0 1.183952 -1.116340 1.439454 12 6 0 2.452496 -1.621611 -0.231495 13 1 0 3.187757 -0.835584 -0.063876 14 1 0 2.374792 -1.791340 -1.306535 15 1 0 2.829759 -2.536690 0.223265 16 8 0 -1.684747 -0.712656 -0.645177 17 8 0 -2.945066 -0.411248 -0.754854 18 8 0 1.332076 1.088935 0.259478 19 8 0 1.034969 2.274035 -0.472984 20 1 0 1.829591 2.369850 -1.008006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541219 1.0983194 0.8749973 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 501.5239523285 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 = 501.5119338660 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000228 0.000087 -0.000114 Ang= 0.03 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) = -497.862695041 A.U. after 13 cycles NFock= 13 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 -0.000013438 -0.000026024 -0.000029032 2 6 0.000000073 0.000024384 -0.000002245 3 1 0.000004595 0.000029214 -0.000018914 4 1 0.000052570 -0.000014532 -0.000003157 5 6 -0.000026189 -0.000001287 0.000101428 6 1 0.000020436 -0.000039135 -0.000010810 7 6 -0.000053200 -0.000046791 -0.000052304 8 1 0.000006325 0.000021867 0.000059285 9 6 -0.000044262 0.000019752 0.000015243 10 1 0.000024731 0.000026214 0.000010219 11 1 -0.000011756 -0.000006398 -0.000037084 12 6 0.000035561 -0.000014139 -0.000009051 13 1 -0.000029913 -0.000035658 -0.000010398 14 1 0.000001788 0.000010586 0.000047519 15 1 -0.000007908 0.000031422 -0.000021576 16 8 -0.000007843 0.000049467 -0.000054307 17 8 0.000038879 -0.000026292 0.000018584 18 8 0.000054611 -0.000078088 0.000058792 19 8 0.000095097 0.000107566 -0.000173152 20 1 -0.000140156 -0.000032127 0.000110961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173152 RMS 0.000049787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180694 RMS 0.000031760 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.41D-06 DEPred=-1.28D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 7.1953D-01 4.1426D-02 Trust test= 1.11D+00 RLast= 1.38D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00319 0.00341 0.00374 0.00510 Eigenvalues --- 0.00590 0.01268 0.03498 0.03801 0.04087 Eigenvalues --- 0.04788 0.04832 0.05481 0.05533 0.05595 Eigenvalues --- 0.05799 0.05894 0.07664 0.07713 0.08430 Eigenvalues --- 0.12236 0.15616 0.15970 0.16000 0.16009 Eigenvalues --- 0.16010 0.16072 0.16487 0.16811 0.17055 Eigenvalues --- 0.19485 0.20734 0.21993 0.24976 0.27367 Eigenvalues --- 0.29021 0.29595 0.30445 0.32621 0.33859 Eigenvalues --- 0.33999 0.34038 0.34103 0.34178 0.34241 Eigenvalues --- 0.34274 0.34376 0.34482 0.35515 0.36220 Eigenvalues --- 0.37529 0.43518 0.54672 0.62294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.69562304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15346 -0.13503 -0.02970 0.01127 Iteration 1 RMS(Cart)= 0.00098659 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 -0.00004 0.00000 -0.00008 -0.00009 2.05811 R2 2.05846 -0.00003 -0.00002 -0.00006 -0.00007 2.05839 R3 2.05593 -0.00005 -0.00002 -0.00014 -0.00016 2.05577 R4 2.85589 -0.00006 -0.00005 -0.00014 -0.00019 2.85570 R5 2.05724 -0.00004 -0.00002 -0.00005 -0.00006 2.05718 R6 2.89457 -0.00007 0.00005 -0.00020 -0.00015 2.89443 R7 2.75183 -0.00001 0.00001 -0.00006 -0.00005 2.75177 R8 2.06959 -0.00006 -0.00003 -0.00013 -0.00015 2.06944 R9 2.87387 -0.00004 -0.00002 -0.00009 -0.00011 2.87377 R10 2.68512 0.00000 0.00007 0.00003 0.00011 2.68522 R11 2.06182 -0.00004 0.00000 -0.00008 -0.00007 2.06174 R12 2.06246 -0.00004 -0.00003 -0.00007 -0.00010 2.06236 R13 2.87780 0.00000 -0.00006 0.00006 0.00000 2.87780 R14 2.05845 -0.00005 -0.00001 -0.00010 -0.00012 2.05834 R15 2.06193 -0.00005 -0.00001 -0.00011 -0.00012 2.06181 R16 2.05842 -0.00004 0.00000 -0.00008 -0.00008 2.05834 R17 2.45757 -0.00005 0.00018 -0.00002 0.00016 2.45773 R18 2.69194 0.00010 0.00008 0.00021 0.00029 2.69223 R19 1.81930 -0.00018 0.00002 -0.00028 -0.00026 1.81904 A1 1.90016 0.00001 0.00004 -0.00002 0.00002 1.90018 A2 1.89889 0.00001 0.00004 0.00007 0.00011 1.89900 A3 1.90668 -0.00002 -0.00007 -0.00016 -0.00023 1.90645 A4 1.89788 0.00000 0.00001 0.00006 0.00007 1.89795 A5 1.94334 -0.00001 -0.00002 -0.00011 -0.00013 1.94322 A6 1.91629 0.00001 0.00000 0.00017 0.00017 1.91646 A7 1.93373 0.00001 -0.00003 0.00024 0.00021 1.93394 A8 2.01581 -0.00004 0.00006 -0.00029 -0.00023 2.01558 A9 1.92414 0.00006 0.00010 0.00048 0.00058 1.92473 A10 1.89647 0.00001 -0.00007 -0.00008 -0.00015 1.89632 A11 1.85491 -0.00002 -0.00006 -0.00004 -0.00010 1.85481 A12 1.82958 -0.00003 -0.00001 -0.00033 -0.00034 1.82924 A13 1.88462 0.00002 -0.00004 0.00017 0.00013 1.88475 A14 2.00334 -0.00005 0.00012 -0.00024 -0.00012 2.00322 A15 1.91367 0.00001 0.00003 -0.00005 -0.00003 1.91365 A16 1.91350 0.00002 -0.00004 0.00020 0.00016 1.91366 A17 1.90132 -0.00002 -0.00010 -0.00014 -0.00024 1.90108 A18 1.84552 0.00002 0.00002 0.00005 0.00007 1.84559 A19 1.87959 0.00000 -0.00001 -0.00004 -0.00005 1.87955 A20 1.89879 -0.00001 0.00003 -0.00002 0.00001 1.89879 A21 1.97095 0.00001 -0.00003 0.00010 0.00007 1.97102 A22 1.86571 0.00000 0.00005 -0.00010 -0.00005 1.86566 A23 1.92244 0.00000 -0.00002 -0.00001 -0.00003 1.92242 A24 1.92286 0.00000 -0.00001 0.00005 0.00004 1.92290 A25 1.93960 0.00000 -0.00002 0.00002 0.00000 1.93960 A26 1.93610 -0.00001 0.00000 -0.00003 -0.00004 1.93607 A27 1.93287 0.00001 -0.00004 0.00010 0.00006 1.93293 A28 1.88802 0.00000 0.00003 -0.00004 -0.00001 1.88801 A29 1.88408 0.00000 0.00002 -0.00003 -0.00001 1.88407 A30 1.88107 0.00000 0.00001 -0.00003 -0.00002 1.88106 A31 1.95680 0.00002 -0.00001 0.00011 0.00010 1.95689 A32 1.89664 -0.00005 -0.00005 -0.00015 -0.00020 1.89644 A33 1.76848 -0.00004 -0.00006 -0.00016 -0.00022 1.76826 D1 -1.16207 0.00000 -0.00019 0.00012 -0.00007 -1.16214 D2 1.00346 0.00000 -0.00026 -0.00001 -0.00027 1.00318 D3 3.07273 -0.00002 -0.00016 -0.00028 -0.00044 3.07229 D4 3.02181 0.00001 -0.00019 0.00032 0.00014 3.02195 D5 -1.09585 0.00001 -0.00026 0.00019 -0.00007 -1.09592 D6 0.97342 -0.00001 -0.00016 -0.00008 -0.00023 0.97319 D7 0.91899 0.00001 -0.00019 0.00021 0.00002 0.91902 D8 3.08452 0.00001 -0.00026 0.00007 -0.00018 3.08433 D9 -1.12939 -0.00001 -0.00016 -0.00019 -0.00035 -1.12974 D10 3.03170 0.00001 0.00009 -0.00081 -0.00072 3.03098 D11 0.89168 0.00001 0.00009 -0.00104 -0.00095 0.89073 D12 -1.18214 0.00000 -0.00004 -0.00090 -0.00094 -1.18309 D13 -1.06661 0.00001 0.00004 -0.00077 -0.00073 -1.06735 D14 3.07656 0.00001 0.00004 -0.00100 -0.00096 3.07559 D15 1.00273 0.00000 -0.00009 -0.00086 -0.00096 1.00177 D16 0.91073 -0.00002 -0.00006 -0.00101 -0.00107 0.90966 D17 -1.22929 -0.00002 -0.00007 -0.00124 -0.00130 -1.23059 D18 2.98007 -0.00002 -0.00019 -0.00110 -0.00129 2.97878 D19 1.26364 0.00001 -0.00115 -0.00306 -0.00421 1.25943 D20 -0.83295 -0.00003 -0.00114 -0.00359 -0.00473 -0.83768 D21 -2.83949 -0.00003 -0.00103 -0.00334 -0.00437 -2.84386 D22 0.80388 0.00000 -0.00008 0.00044 0.00037 0.80425 D23 -1.21231 0.00001 -0.00014 0.00059 0.00045 -1.21186 D24 2.93032 0.00000 -0.00013 0.00047 0.00034 2.93066 D25 -1.32049 0.00000 -0.00008 0.00023 0.00015 -1.32034 D26 2.94650 0.00000 -0.00014 0.00038 0.00023 2.94673 D27 0.80595 0.00000 -0.00013 0.00026 0.00013 0.80607 D28 2.91553 0.00000 0.00005 0.00027 0.00031 2.91584 D29 0.89933 0.00000 -0.00002 0.00041 0.00039 0.89972 D30 -1.24123 0.00000 0.00000 0.00029 0.00029 -1.24094 D31 -1.18255 -0.00002 0.00015 -0.00049 -0.00034 -1.18288 D32 0.87643 -0.00001 0.00005 -0.00039 -0.00033 0.87610 D33 2.93178 0.00002 -0.00003 -0.00020 -0.00023 2.93155 D34 1.04675 0.00000 0.00000 0.00004 0.00004 1.04680 D35 -1.05442 0.00000 -0.00003 0.00010 0.00008 -1.05434 D36 3.14079 0.00000 -0.00001 0.00009 0.00008 3.14087 D37 -3.13431 0.00000 -0.00004 0.00006 0.00001 -3.13430 D38 1.04770 0.00000 -0.00007 0.00011 0.00005 1.04775 D39 -1.04027 0.00000 -0.00006 0.00011 0.00005 -1.04022 D40 -1.08030 0.00000 -0.00001 -0.00004 -0.00004 -1.08035 D41 3.10171 0.00000 -0.00003 0.00002 -0.00001 3.10170 D42 1.01374 0.00000 -0.00002 0.00001 -0.00001 1.01373 D43 -1.88000 -0.00001 -0.00089 -0.00039 -0.00128 -1.88129 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005098 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-2.632666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679514 0.963550 2.109263 2 6 0 -1.289626 0.242900 1.566512 3 1 0 -1.112885 -0.749701 1.978789 4 1 0 -2.338377 0.497031 1.704335 5 6 0 -0.937921 0.298953 0.097909 6 1 0 -1.229439 1.255062 -0.333313 7 6 0 0.533650 0.038536 -0.237736 8 1 0 0.629332 -0.004964 -1.327782 9 6 0 1.113526 -1.225655 0.377237 10 1 0 0.396972 -2.032184 0.214745 11 1 0 1.194760 -1.086253 1.456597 12 6 0 2.468463 -1.602179 -0.207145 13 1 0 3.198895 -0.810167 -0.047154 14 1 0 2.393128 -1.783947 -1.280320 15 1 0 2.850457 -2.510049 0.257900 16 8 0 -1.673284 -0.721049 -0.636448 17 8 0 -2.936269 -0.430675 -0.746224 18 8 0 1.331782 1.107003 0.252658 19 8 0 1.028541 2.282139 -0.493516 20 1 0 1.823665 2.377073 -1.027697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089105 0.000000 3 H 1.772022 1.089251 0.000000 4 H 1.770150 1.087868 1.769604 0.000000 5 C 2.134012 1.511170 2.160555 2.140354 0.000000 6 H 2.520629 2.153469 3.062430 2.440566 1.088614 7 C 2.799254 2.573211 2.871477 3.497199 1.531665 8 H 3.803206 3.481490 3.810953 4.272356 2.140384 9 C 3.317759 3.057151 2.783596 4.079764 2.571165 10 H 3.704381 3.138135 2.652599 4.012224 2.688827 11 H 2.853168 2.819735 2.389807 3.879590 2.883255 12 C 4.675304 4.546802 4.281481 5.582665 3.912904 13 H 4.778940 4.884639 4.764404 5.952971 4.285375 14 H 5.336585 5.076932 4.897304 6.041371 4.163398 15 H 5.287167 5.141156 4.665658 6.169174 4.718888 16 O 3.371110 2.435041 2.674758 2.721274 1.456174 17 O 3.897513 2.917856 3.294268 2.687629 2.288735 18 O 2.740962 3.056906 3.521829 3.993683 2.414218 19 O 3.380915 3.711618 4.459826 4.399238 2.854783 20 H 4.254935 4.580088 5.238225 5.321762 3.634822 6 7 8 9 10 6 H 0.000000 7 C 2.144191 0.000000 8 H 2.455945 1.095101 0.000000 9 C 3.485444 1.520732 2.152119 0.000000 10 H 3.708310 2.123982 2.557928 1.091028 0.000000 11 H 3.816055 2.138453 3.040010 1.091353 1.753126 12 C 4.674851 2.537003 2.681292 1.522868 2.157306 13 H 4.894610 2.803596 2.981780 2.168295 3.068011 14 H 4.822385 2.804654 2.505596 2.167156 2.506288 15 H 5.583113 3.479732 3.704488 2.163525 2.499962 16 O 2.047903 2.367805 2.508538 3.008071 2.594140 17 O 2.434229 3.538227 3.637712 4.277265 3.820835 18 O 2.631566 1.420959 2.056137 2.346156 3.275638 19 O 2.485765 2.311730 2.467024 3.615252 4.417453 20 H 3.326038 2.785127 2.681526 3.931639 4.797985 11 12 13 14 15 11 H 0.000000 12 C 2.157901 0.000000 13 H 2.520724 1.089225 0.000000 14 H 3.068156 1.091064 1.765844 0.000000 15 H 2.491065 1.089226 1.761836 1.761390 0.000000 16 O 3.569298 4.256144 4.908497 4.252062 4.946172 17 O 4.727325 5.556451 6.186513 5.524407 6.230430 18 O 2.505717 2.973740 2.692868 3.440068 3.922941 19 O 3.895720 4.152507 3.804213 4.360529 5.181609 20 H 4.308348 4.113820 3.607107 4.207397 5.156648 16 17 18 19 20 16 O 0.000000 17 O 1.300576 0.000000 18 O 3.628045 4.645264 0.000000 19 O 4.042206 4.810710 1.424667 0.000000 20 H 4.688293 5.533502 1.869314 0.962593 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 -0.678361 0.936382 2.116524 2 6 0 -1.293360 0.225836 1.566023 3 1 0 -1.122565 -0.772512 1.966768 4 1 0 -2.340399 0.484939 1.707552 5 6 0 -0.942332 0.296509 0.097889 6 1 0 -1.228144 1.259304 -0.322130 7 6 0 0.527343 0.030737 -0.241846 8 1 0 0.621992 -0.000868 -1.332391 9 6 0 1.099702 -1.244026 0.358161 10 1 0 0.377987 -2.044134 0.186992 11 1 0 1.182560 -1.117513 1.438986 12 6 0 2.451843 -1.622314 -0.231534 13 1 0 3.187342 -0.836780 -0.063042 14 1 0 2.374622 -1.791297 -1.306662 15 1 0 2.828455 -2.537829 0.222789 16 8 0 -1.684591 -0.710384 -0.647538 17 8 0 -2.945805 -0.410861 -0.753012 18 8 0 1.332505 1.088493 0.260142 19 8 0 1.036125 2.273979 -0.472290 20 1 0 1.831458 2.370042 -1.005959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545536 1.0982972 0.8749744 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 501.5357385310 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 = 501.5237192581 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 0.000018 0.000168 Ang= -0.04 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) = -497.862695331 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000003965 -0.000004763 -0.000004757 2 6 -0.000008877 0.000002782 -0.000015000 3 1 -0.000002870 0.000010860 0.000001787 4 1 0.000009976 -0.000002493 0.000005991 5 6 -0.000003071 0.000001758 0.000036602 6 1 0.000002572 -0.000001159 -0.000001752 7 6 0.000005746 0.000002550 -0.000027679 8 1 -0.000000017 -0.000000456 0.000016782 9 6 -0.000010250 0.000007930 -0.000007160 10 1 0.000005982 0.000005531 0.000004491 11 1 0.000001883 -0.000002286 -0.000007211 12 6 0.000006401 -0.000009228 0.000004581 13 1 -0.000004318 -0.000005969 -0.000004067 14 1 -0.000000017 0.000004181 0.000006503 15 1 -0.000004191 0.000009163 -0.000005918 16 8 -0.000119078 0.000023528 -0.000026287 17 8 0.000127802 -0.000028993 0.000020091 18 8 0.000012470 -0.000033322 0.000023643 19 8 0.000018261 0.000032056 -0.000051117 20 1 -0.000034437 -0.000011670 0.000030479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127802 RMS 0.000027364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132411 RMS 0.000015843 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.90D-07 DEPred=-2.63D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.55D-03 DXMaxT set to 4.28D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00295 0.00323 0.00349 0.00506 Eigenvalues --- 0.00574 0.01266 0.03496 0.03799 0.04109 Eigenvalues --- 0.04803 0.04839 0.05481 0.05532 0.05579 Eigenvalues --- 0.05813 0.05901 0.07651 0.07749 0.08439 Eigenvalues --- 0.12235 0.15563 0.15945 0.16000 0.16008 Eigenvalues --- 0.16038 0.16178 0.16487 0.16623 0.17035 Eigenvalues --- 0.19590 0.21137 0.22019 0.24529 0.27420 Eigenvalues --- 0.29006 0.29819 0.30568 0.32688 0.33831 Eigenvalues --- 0.34005 0.34034 0.34103 0.34174 0.34247 Eigenvalues --- 0.34271 0.34350 0.34402 0.35156 0.36139 Eigenvalues --- 0.37800 0.43823 0.52611 0.65956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.51561504D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18258 -0.17729 -0.01892 0.00853 0.00510 Iteration 1 RMS(Cart)= 0.00059477 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 -0.00001 -0.00003 0.00000 -0.00003 2.05808 R2 2.05839 -0.00001 -0.00003 -0.00001 -0.00004 2.05835 R3 2.05577 -0.00001 -0.00004 -0.00001 -0.00005 2.05572 R4 2.85570 -0.00001 -0.00006 -0.00001 -0.00006 2.85563 R5 2.05718 0.00000 -0.00003 0.00003 0.00000 2.05718 R6 2.89443 0.00000 -0.00003 0.00004 0.00001 2.89444 R7 2.75177 0.00000 0.00000 0.00000 0.00000 2.75177 R8 2.06944 -0.00002 -0.00005 -0.00002 -0.00007 2.06937 R9 2.87377 -0.00001 -0.00003 -0.00003 -0.00006 2.87371 R10 2.68522 -0.00001 0.00001 -0.00001 0.00000 2.68523 R11 2.06174 -0.00001 -0.00003 0.00000 -0.00003 2.06171 R12 2.06236 -0.00001 -0.00003 0.00000 -0.00003 2.06233 R13 2.87780 0.00000 -0.00001 0.00000 -0.00001 2.87779 R14 2.05834 -0.00001 -0.00004 0.00000 -0.00003 2.05830 R15 2.06181 -0.00001 -0.00004 0.00000 -0.00003 2.06178 R16 2.05834 -0.00001 -0.00003 -0.00001 -0.00004 2.05830 R17 2.45773 -0.00013 0.00002 -0.00021 -0.00019 2.45755 R18 2.69223 0.00003 0.00009 0.00003 0.00012 2.69235 R19 1.81904 -0.00005 -0.00008 -0.00003 -0.00011 1.81892 A1 1.90018 0.00000 0.00001 -0.00002 -0.00002 1.90016 A2 1.89900 0.00000 0.00002 -0.00003 -0.00001 1.89899 A3 1.90645 0.00000 -0.00004 -0.00005 -0.00009 1.90636 A4 1.89795 -0.00001 0.00001 -0.00003 -0.00002 1.89793 A5 1.94322 0.00001 -0.00002 0.00006 0.00003 1.94325 A6 1.91646 0.00001 0.00002 0.00008 0.00010 1.91656 A7 1.93394 -0.00001 0.00003 -0.00005 -0.00002 1.93392 A8 2.01558 0.00002 -0.00002 0.00010 0.00008 2.01566 A9 1.92473 0.00000 0.00009 0.00007 0.00016 1.92488 A10 1.89632 0.00000 -0.00002 -0.00006 -0.00008 1.89624 A11 1.85481 0.00000 -0.00006 0.00005 -0.00001 1.85480 A12 1.82924 -0.00001 -0.00003 -0.00010 -0.00014 1.82910 A13 1.88475 0.00000 0.00002 0.00001 0.00003 1.88478 A14 2.00322 0.00000 -0.00001 0.00000 -0.00001 2.00322 A15 1.91365 0.00000 0.00001 -0.00001 -0.00001 1.91364 A16 1.91366 0.00000 0.00003 -0.00005 -0.00002 1.91364 A17 1.90108 0.00000 -0.00008 0.00007 -0.00001 1.90107 A18 1.84559 0.00000 0.00002 -0.00001 0.00002 1.84560 A19 1.87955 0.00000 0.00000 -0.00001 -0.00001 1.87954 A20 1.89879 0.00000 0.00000 0.00003 0.00003 1.89883 A21 1.97102 0.00000 0.00001 0.00001 0.00002 1.97104 A22 1.86566 0.00000 -0.00001 -0.00001 -0.00002 1.86564 A23 1.92242 0.00000 -0.00001 -0.00001 -0.00002 1.92240 A24 1.92290 0.00000 0.00000 -0.00001 -0.00001 1.92289 A25 1.93960 0.00000 0.00000 0.00001 0.00001 1.93962 A26 1.93607 0.00000 -0.00001 -0.00001 -0.00002 1.93605 A27 1.93293 0.00000 0.00001 0.00000 0.00002 1.93295 A28 1.88801 0.00000 0.00000 -0.00002 -0.00002 1.88798 A29 1.88407 0.00000 0.00000 0.00001 0.00001 1.88408 A30 1.88106 0.00000 0.00000 0.00001 0.00001 1.88106 A31 1.95689 -0.00001 0.00004 -0.00007 -0.00004 1.95686 A32 1.89644 -0.00002 -0.00007 -0.00005 -0.00012 1.89633 A33 1.76826 -0.00002 -0.00008 -0.00007 -0.00015 1.76811 D1 -1.16214 0.00000 -0.00001 -0.00006 -0.00007 -1.16221 D2 1.00318 0.00000 -0.00003 -0.00011 -0.00013 1.00305 D3 3.07229 0.00000 -0.00002 -0.00012 -0.00014 3.07215 D4 3.02195 0.00000 0.00002 -0.00003 -0.00002 3.02193 D5 -1.09592 0.00000 0.00000 -0.00008 -0.00008 -1.09600 D6 0.97319 0.00000 0.00001 -0.00010 -0.00009 0.97310 D7 0.91902 0.00000 0.00000 -0.00008 -0.00008 0.91894 D8 3.08433 0.00000 -0.00001 -0.00013 -0.00014 3.08420 D9 -1.12974 0.00000 0.00000 -0.00015 -0.00015 -1.12989 D10 3.03098 0.00000 -0.00005 0.00056 0.00051 3.03149 D11 0.89073 0.00000 -0.00010 0.00062 0.00052 0.89126 D12 -1.18309 0.00000 -0.00013 0.00064 0.00051 -1.18258 D13 -1.06735 0.00000 -0.00004 0.00051 0.00048 -1.06687 D14 3.07559 0.00000 -0.00008 0.00057 0.00049 3.07609 D15 1.00177 0.00000 -0.00011 0.00059 0.00048 1.00225 D16 0.90966 0.00000 -0.00013 0.00049 0.00037 0.91002 D17 -1.23059 0.00000 -0.00017 0.00055 0.00038 -1.23021 D18 2.97878 0.00000 -0.00020 0.00057 0.00037 2.97914 D19 1.25943 -0.00001 -0.00060 -0.00117 -0.00177 1.25766 D20 -0.83768 -0.00001 -0.00066 -0.00117 -0.00183 -0.83951 D21 -2.84386 0.00000 -0.00060 -0.00108 -0.00168 -2.84554 D22 0.80425 0.00000 0.00002 -0.00030 -0.00027 0.80398 D23 -1.21186 0.00000 0.00003 -0.00029 -0.00026 -1.21213 D24 2.93066 0.00000 0.00002 -0.00031 -0.00029 2.93037 D25 -1.32034 0.00000 -0.00002 -0.00027 -0.00029 -1.32063 D26 2.94673 0.00000 -0.00001 -0.00026 -0.00028 2.94646 D27 0.80607 0.00000 -0.00003 -0.00028 -0.00031 0.80577 D28 2.91584 0.00000 0.00004 -0.00032 -0.00027 2.91556 D29 0.89972 0.00000 0.00005 -0.00031 -0.00026 0.89946 D30 -1.24094 0.00000 0.00004 -0.00033 -0.00029 -1.24123 D31 -1.18288 0.00000 -0.00002 -0.00028 -0.00029 -1.18318 D32 0.87610 0.00000 -0.00003 -0.00023 -0.00027 0.87583 D33 2.93155 0.00000 -0.00002 -0.00027 -0.00029 2.93126 D34 1.04680 0.00000 0.00003 0.00013 0.00016 1.04696 D35 -1.05434 0.00000 0.00005 0.00015 0.00020 -1.05414 D36 3.14087 0.00000 0.00005 0.00015 0.00019 3.14107 D37 -3.13430 0.00000 0.00003 0.00012 0.00015 -3.13415 D38 1.04775 0.00000 0.00005 0.00014 0.00019 1.04793 D39 -1.04022 0.00000 0.00005 0.00014 0.00018 -1.04004 D40 -1.08035 0.00000 0.00002 0.00009 0.00011 -1.08024 D41 3.10170 0.00000 0.00003 0.00011 0.00014 3.10184 D42 1.01373 0.00000 0.00003 0.00011 0.00014 1.01387 D43 -1.88129 0.00000 -0.00047 -0.00046 -0.00093 -1.88222 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-4.585093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679773 0.964134 2.108824 2 6 0 -1.289831 0.243293 1.566301 3 1 0 -1.113089 -0.749135 1.978941 4 1 0 -2.338568 0.497433 1.704008 5 6 0 -0.937939 0.298907 0.097760 6 1 0 -1.229488 1.254857 -0.333791 7 6 0 0.533700 0.038606 -0.237709 8 1 0 0.629576 -0.004709 -1.327708 9 6 0 1.113512 -1.225650 0.377116 10 1 0 0.396889 -2.032094 0.214611 11 1 0 1.194835 -1.086377 1.456468 12 6 0 2.468364 -1.602276 -0.207384 13 1 0 3.198929 -0.810437 -0.047265 14 1 0 2.392950 -1.783771 -1.280582 15 1 0 2.850217 -2.510302 0.257424 16 8 0 -1.672941 -0.721389 -0.636548 17 8 0 -2.936243 -0.432279 -0.744832 18 8 0 1.331709 1.107028 0.252991 19 8 0 1.028685 2.282152 -0.493411 20 1 0 1.824361 2.377433 -1.026601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089089 0.000000 3 H 1.771983 1.089231 0.000000 4 H 1.770109 1.087842 1.769553 0.000000 5 C 2.133907 1.511137 2.160536 2.140376 0.000000 6 H 2.520531 2.153428 3.062395 2.440568 1.088613 7 C 2.799167 2.573249 2.871583 3.497243 1.531671 8 H 3.803000 3.481511 3.811166 4.272392 2.140385 9 C 3.318108 3.057452 2.784002 4.080014 2.571141 10 H 3.704676 3.138388 2.653088 4.012423 2.688677 11 H 2.853825 2.820222 2.390236 3.880035 2.883371 12 C 4.675687 4.547100 4.281901 5.582902 3.912865 13 H 4.779346 4.884968 4.764743 5.953265 4.285482 14 H 5.336729 5.077066 4.897680 6.041435 4.163195 15 H 5.287742 5.141541 4.666168 6.169487 4.718821 16 O 3.371118 2.435144 2.674880 2.721542 1.456173 17 O 3.896792 2.916917 3.292906 2.686708 2.288627 18 O 2.740546 3.056680 3.521546 3.993493 2.414220 19 O 3.380478 3.711452 4.459644 4.399121 2.854883 20 H 4.254291 4.579943 5.238065 5.321710 3.635211 6 7 8 9 10 6 H 0.000000 7 C 2.144139 0.000000 8 H 2.455708 1.095065 0.000000 9 C 3.485392 1.520703 2.152049 0.000000 10 H 3.708085 2.123938 2.557964 1.091013 0.000000 11 H 3.816249 2.138440 3.039928 1.091335 1.753086 12 C 4.674752 2.536995 2.681136 1.522863 2.157275 13 H 4.894734 2.803675 2.981662 2.168286 3.067973 14 H 4.822005 2.804542 2.505348 2.167123 2.506297 15 H 5.583006 3.479704 3.704306 2.163516 2.499867 16 O 2.047892 2.367684 2.508569 3.007675 2.593571 17 O 2.434830 3.538278 3.638355 4.276531 3.819647 18 O 2.631710 1.420961 2.056103 2.346147 3.275584 19 O 2.485993 2.311686 2.466795 3.615202 4.417373 20 H 3.326583 2.785366 2.681935 3.931658 4.798147 11 12 13 14 15 11 H 0.000000 12 C 2.157877 0.000000 13 H 2.520664 1.089207 0.000000 14 H 3.068107 1.091046 1.765800 0.000000 15 H 2.491095 1.089205 1.761810 1.761364 0.000000 16 O 3.569044 4.255650 4.908187 4.251459 4.945539 17 O 4.726455 5.555855 6.186271 5.523935 6.229432 18 O 2.505618 2.973930 2.693203 3.440174 3.923132 19 O 3.895719 4.152502 3.804355 4.360342 5.181635 20 H 4.308122 4.113872 3.607084 4.207543 5.156651 16 17 18 19 20 16 O 0.000000 17 O 1.300478 0.000000 18 O 3.627990 4.645485 0.000000 19 O 4.042343 4.811653 1.424729 0.000000 20 H 4.688919 5.535090 1.869221 0.962533 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 -0.678707 0.938217 2.115474 2 6 0 -1.293812 0.227495 1.565352 3 1 0 -1.123473 -0.770592 1.966886 4 1 0 -2.340768 0.487059 1.706455 5 6 0 -0.942279 0.297020 0.097318 6 1 0 -1.227675 1.259605 -0.323464 7 6 0 0.527432 0.030676 -0.241841 8 1 0 0.622483 -0.001209 -1.332307 9 6 0 1.099124 -1.244134 0.358630 10 1 0 0.377073 -2.043950 0.187616 11 1 0 1.181902 -1.117360 1.439412 12 6 0 2.451155 -1.623262 -0.230765 13 1 0 3.187048 -0.838116 -0.062307 14 1 0 2.374008 -1.792362 -1.305863 15 1 0 2.827188 -2.538894 0.223751 16 8 0 -1.684411 -0.710179 -0.647819 17 8 0 -2.945815 -0.411500 -0.752185 18 8 0 1.332770 1.088274 0.260200 19 8 0 1.037202 2.273575 -0.472981 20 1 0 1.833232 2.369462 -1.005534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546165 1.0984031 0.8749399 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 501.5435686153 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 = 501.5315495702 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000229 0.000060 0.000136 Ang= 0.03 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) = -497.862695370 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000001195 0.000002032 0.000003194 2 6 0.000006223 -0.000000456 -0.000008779 3 1 0.000003787 -0.000004022 0.000004647 4 1 -0.000002965 0.000000514 0.000000447 5 6 0.000017516 0.000003579 0.000011588 6 1 -0.000003890 0.000005234 -0.000001202 7 6 0.000010492 0.000011527 0.000004447 8 1 -0.000001751 0.000001098 -0.000002018 9 6 -0.000007321 -0.000005944 -0.000002775 10 1 0.000000730 -0.000002520 0.000003011 11 1 -0.000000106 0.000001689 0.000005990 12 6 -0.000002652 -0.000000746 0.000002842 13 1 0.000003894 0.000003891 -0.000000738 14 1 -0.000000268 -0.000000187 -0.000004970 15 1 0.000000319 -0.000001432 0.000001011 16 8 -0.000053671 0.000008106 -0.000008024 17 8 0.000034850 -0.000015383 -0.000000676 18 8 -0.000002791 -0.000016529 -0.000000393 19 8 -0.000010979 0.000008517 -0.000001683 20 1 0.000007390 0.000001031 -0.000005920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053671 RMS 0.000010180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037356 RMS 0.000005782 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.92D-08 DEPred=-4.59D-08 R= 8.56D-01 Trust test= 8.56D-01 RLast= 3.68D-03 DXMaxT set to 4.28D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00320 0.00339 0.00370 0.00498 Eigenvalues --- 0.00566 0.01271 0.03513 0.03805 0.04114 Eigenvalues --- 0.04795 0.04835 0.05478 0.05533 0.05580 Eigenvalues --- 0.05824 0.05907 0.07699 0.07754 0.08432 Eigenvalues --- 0.12242 0.15587 0.15864 0.15998 0.16008 Eigenvalues --- 0.16025 0.16137 0.16427 0.16586 0.17045 Eigenvalues --- 0.19587 0.21755 0.22071 0.24510 0.27356 Eigenvalues --- 0.29113 0.29937 0.30561 0.32722 0.33728 Eigenvalues --- 0.33993 0.34039 0.34106 0.34151 0.34243 Eigenvalues --- 0.34275 0.34331 0.34459 0.35187 0.37309 Eigenvalues --- 0.38976 0.43761 0.52346 0.59804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.37708195D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88155 0.20063 -0.11868 0.02690 0.00960 Iteration 1 RMS(Cart)= 0.00023395 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00000 -0.00001 0.00001 0.00000 2.05808 R2 2.05835 0.00001 0.00000 0.00001 0.00001 2.05836 R3 2.05572 0.00000 -0.00001 0.00001 0.00000 2.05573 R4 2.85563 0.00000 -0.00001 -0.00001 -0.00002 2.85562 R5 2.05718 0.00001 -0.00001 0.00002 0.00001 2.05719 R6 2.89444 0.00000 -0.00003 0.00003 0.00000 2.89444 R7 2.75177 0.00002 0.00000 0.00005 0.00005 2.75182 R8 2.06937 0.00000 -0.00001 0.00000 0.00000 2.06937 R9 2.87371 0.00000 0.00000 0.00001 0.00001 2.87372 R10 2.68523 -0.00001 -0.00001 -0.00001 -0.00002 2.68520 R11 2.06171 0.00000 -0.00001 0.00001 0.00000 2.06171 R12 2.06233 0.00001 -0.00001 0.00002 0.00001 2.06234 R13 2.87779 0.00000 0.00001 -0.00001 0.00000 2.87779 R14 2.05830 0.00001 -0.00001 0.00002 0.00001 2.05831 R15 2.06178 0.00000 -0.00001 0.00002 0.00001 2.06179 R16 2.05830 0.00000 -0.00001 0.00001 0.00000 2.05830 R17 2.45755 -0.00004 -0.00001 -0.00006 -0.00007 2.45747 R18 2.69235 0.00001 0.00001 0.00003 0.00004 2.69239 R19 1.81892 0.00001 -0.00003 0.00003 0.00000 1.81893 A1 1.90016 0.00000 -0.00001 -0.00001 -0.00002 1.90015 A2 1.89899 0.00000 0.00000 -0.00001 -0.00001 1.89898 A3 1.90636 0.00000 0.00001 0.00000 0.00001 1.90637 A4 1.89793 0.00000 0.00001 -0.00001 0.00000 1.89793 A5 1.94325 0.00000 -0.00001 0.00003 0.00002 1.94327 A6 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A7 1.93392 0.00000 0.00003 -0.00002 0.00000 1.93393 A8 2.01566 -0.00001 -0.00003 0.00001 -0.00002 2.01564 A9 1.92488 0.00000 0.00000 0.00001 0.00000 1.92489 A10 1.89624 0.00000 0.00002 0.00001 0.00003 1.89627 A11 1.85480 0.00000 -0.00001 -0.00002 -0.00003 1.85477 A12 1.82910 0.00000 0.00000 0.00001 0.00001 1.82911 A13 1.88478 0.00000 0.00002 -0.00001 0.00000 1.88479 A14 2.00322 -0.00001 -0.00003 0.00000 -0.00003 2.00318 A15 1.91364 0.00000 0.00000 0.00000 0.00000 1.91364 A16 1.91364 0.00000 0.00002 0.00001 0.00003 1.91367 A17 1.90107 0.00000 -0.00001 0.00000 -0.00001 1.90106 A18 1.84560 0.00000 0.00000 0.00000 0.00001 1.84561 A19 1.87954 0.00000 0.00000 0.00003 0.00004 1.87957 A20 1.89883 0.00000 -0.00001 0.00000 -0.00001 1.89881 A21 1.97104 0.00000 0.00001 -0.00002 -0.00001 1.97103 A22 1.86564 0.00000 -0.00001 0.00000 -0.00001 1.86563 A23 1.92240 0.00000 0.00000 0.00001 0.00001 1.92240 A24 1.92289 0.00000 0.00001 -0.00002 -0.00001 1.92288 A25 1.93962 0.00000 0.00000 0.00000 0.00000 1.93962 A26 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A27 1.93295 0.00000 0.00001 -0.00002 -0.00001 1.93294 A28 1.88798 0.00000 -0.00001 0.00000 -0.00001 1.88798 A29 1.88408 0.00000 0.00000 0.00001 0.00000 1.88408 A30 1.88106 0.00000 0.00000 0.00001 0.00001 1.88107 A31 1.95686 0.00002 0.00002 0.00004 0.00007 1.95692 A32 1.89633 0.00000 0.00000 -0.00002 -0.00002 1.89630 A33 1.76811 0.00000 0.00000 -0.00003 -0.00002 1.76808 D1 -1.16221 0.00000 0.00005 0.00006 0.00011 -1.16209 D2 1.00305 0.00000 0.00007 0.00007 0.00014 1.00319 D3 3.07215 0.00000 0.00005 0.00009 0.00014 3.07229 D4 3.02193 0.00000 0.00006 0.00006 0.00012 3.02205 D5 -1.09600 0.00000 0.00008 0.00007 0.00014 -1.09585 D6 0.97310 0.00000 0.00005 0.00009 0.00014 0.97325 D7 0.91894 0.00000 0.00006 0.00005 0.00011 0.91905 D8 3.08420 0.00000 0.00008 0.00006 0.00013 3.08433 D9 -1.12989 0.00000 0.00006 0.00008 0.00014 -1.12976 D10 3.03149 0.00000 -0.00011 -0.00026 -0.00036 3.03112 D11 0.89126 0.00000 -0.00013 -0.00026 -0.00039 0.89087 D12 -1.18258 0.00000 -0.00011 -0.00026 -0.00037 -1.18295 D13 -1.06687 0.00000 -0.00008 -0.00027 -0.00035 -1.06722 D14 3.07609 0.00000 -0.00010 -0.00027 -0.00037 3.07571 D15 1.00225 0.00000 -0.00008 -0.00028 -0.00036 1.00189 D16 0.91002 0.00000 -0.00008 -0.00028 -0.00036 0.90966 D17 -1.23021 0.00000 -0.00010 -0.00028 -0.00039 -1.23060 D18 2.97914 0.00000 -0.00008 -0.00029 -0.00037 2.97877 D19 1.25766 0.00000 0.00023 -0.00024 -0.00001 1.25765 D20 -0.83951 0.00000 0.00021 -0.00021 0.00000 -0.83951 D21 -2.84554 0.00000 0.00019 -0.00022 -0.00003 -2.84557 D22 0.80398 0.00000 0.00006 -0.00003 0.00003 0.80401 D23 -1.21213 0.00000 0.00008 -0.00005 0.00003 -1.21210 D24 2.93037 0.00000 0.00007 -0.00001 0.00006 2.93043 D25 -1.32063 0.00000 0.00005 -0.00002 0.00002 -1.32060 D26 2.94646 0.00000 0.00006 -0.00004 0.00002 2.94648 D27 0.80577 0.00000 0.00006 0.00000 0.00006 0.80582 D28 2.91556 0.00000 0.00004 -0.00003 0.00002 2.91558 D29 0.89946 0.00000 0.00006 -0.00005 0.00001 0.89948 D30 -1.24123 0.00000 0.00005 -0.00001 0.00005 -1.24118 D31 -1.18318 0.00000 -0.00001 0.00002 0.00000 -1.18317 D32 0.87583 0.00000 0.00000 0.00000 0.00000 0.87584 D33 2.93126 0.00000 0.00003 0.00001 0.00004 2.93130 D34 1.04696 0.00000 0.00000 0.00000 0.00000 1.04696 D35 -1.05414 0.00000 0.00000 0.00000 0.00001 -1.05414 D36 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D37 -3.13415 0.00000 0.00001 0.00004 0.00005 -3.13410 D38 1.04793 0.00000 0.00002 0.00004 0.00005 1.04799 D39 -1.04004 0.00000 0.00001 0.00004 0.00005 -1.03999 D40 -1.08024 0.00000 0.00000 0.00003 0.00003 -1.08021 D41 3.10184 0.00000 0.00001 0.00003 0.00004 3.10188 D42 1.01387 0.00000 0.00000 0.00003 0.00004 1.01390 D43 -1.88222 0.00000 0.00007 -0.00028 -0.00021 -1.88243 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-7.052937D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5317 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4562 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0951 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5207 -DE/DX = 0.0 ! ! R10 R(7,18) 1.421 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3005 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4247 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9625 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8714 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8041 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.2265 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7434 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3402 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8109 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8057 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.4886 -DE/DX = 0.0 ! ! A9 A(2,5,16) 110.2876 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6466 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.272 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.7999 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9901 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.7759 -DE/DX = 0.0 ! ! A15 A(5,7,18) 109.6437 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6434 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.9234 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.7452 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6895 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.7948 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9324 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8933 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.1452 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1737 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.1318 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9273 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7498 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1735 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9496 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.777 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.1197 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.6515 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.3052 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.5896 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 57.4705 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.0211 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.1439 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.796 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.7546 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.6514 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.7115 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.738 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 173.6914 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 51.0652 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -67.7567 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -61.127 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 176.2467 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 57.4249 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 52.1405 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -70.4858 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 170.6924 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 72.0586 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -48.1001 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -163.0372 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 46.0645 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -69.4497 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 167.8979 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -75.6663 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 168.8195 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 46.1671 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 167.0495 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 51.5354 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -71.117 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -67.791 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 50.1814 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 167.9489 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.9864 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.398 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.9699 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.5734 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.0422 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.5899 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.8932 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.7224 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.0903 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -107.8431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679773 0.964134 2.108824 2 6 0 -1.289831 0.243293 1.566301 3 1 0 -1.113089 -0.749135 1.978941 4 1 0 -2.338568 0.497433 1.704008 5 6 0 -0.937939 0.298907 0.097760 6 1 0 -1.229488 1.254857 -0.333791 7 6 0 0.533700 0.038606 -0.237709 8 1 0 0.629576 -0.004709 -1.327708 9 6 0 1.113512 -1.225650 0.377116 10 1 0 0.396889 -2.032094 0.214611 11 1 0 1.194835 -1.086377 1.456468 12 6 0 2.468364 -1.602276 -0.207384 13 1 0 3.198929 -0.810437 -0.047265 14 1 0 2.392950 -1.783771 -1.280582 15 1 0 2.850217 -2.510302 0.257424 16 8 0 -1.672941 -0.721389 -0.636548 17 8 0 -2.936243 -0.432279 -0.744832 18 8 0 1.331709 1.107028 0.252991 19 8 0 1.028685 2.282152 -0.493411 20 1 0 1.824361 2.377433 -1.026601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089089 0.000000 3 H 1.771983 1.089231 0.000000 4 H 1.770109 1.087842 1.769553 0.000000 5 C 2.133907 1.511137 2.160536 2.140376 0.000000 6 H 2.520531 2.153428 3.062395 2.440568 1.088613 7 C 2.799167 2.573249 2.871583 3.497243 1.531671 8 H 3.803000 3.481511 3.811166 4.272392 2.140385 9 C 3.318108 3.057452 2.784002 4.080014 2.571141 10 H 3.704676 3.138388 2.653088 4.012423 2.688677 11 H 2.853825 2.820222 2.390236 3.880035 2.883371 12 C 4.675687 4.547100 4.281901 5.582902 3.912865 13 H 4.779346 4.884968 4.764743 5.953265 4.285482 14 H 5.336729 5.077066 4.897680 6.041435 4.163195 15 H 5.287742 5.141541 4.666168 6.169487 4.718821 16 O 3.371118 2.435144 2.674880 2.721542 1.456173 17 O 3.896792 2.916917 3.292906 2.686708 2.288627 18 O 2.740546 3.056680 3.521546 3.993493 2.414220 19 O 3.380478 3.711452 4.459644 4.399121 2.854883 20 H 4.254291 4.579943 5.238065 5.321710 3.635211 6 7 8 9 10 6 H 0.000000 7 C 2.144139 0.000000 8 H 2.455708 1.095065 0.000000 9 C 3.485392 1.520703 2.152049 0.000000 10 H 3.708085 2.123938 2.557964 1.091013 0.000000 11 H 3.816249 2.138440 3.039928 1.091335 1.753086 12 C 4.674752 2.536995 2.681136 1.522863 2.157275 13 H 4.894734 2.803675 2.981662 2.168286 3.067973 14 H 4.822005 2.804542 2.505348 2.167123 2.506297 15 H 5.583006 3.479704 3.704306 2.163516 2.499867 16 O 2.047892 2.367684 2.508569 3.007675 2.593571 17 O 2.434830 3.538278 3.638355 4.276531 3.819647 18 O 2.631710 1.420961 2.056103 2.346147 3.275584 19 O 2.485993 2.311686 2.466795 3.615202 4.417373 20 H 3.326583 2.785366 2.681935 3.931658 4.798147 11 12 13 14 15 11 H 0.000000 12 C 2.157877 0.000000 13 H 2.520664 1.089207 0.000000 14 H 3.068107 1.091046 1.765800 0.000000 15 H 2.491095 1.089205 1.761810 1.761364 0.000000 16 O 3.569044 4.255650 4.908187 4.251459 4.945539 17 O 4.726455 5.555855 6.186271 5.523935 6.229432 18 O 2.505618 2.973930 2.693203 3.440174 3.923132 19 O 3.895719 4.152502 3.804355 4.360342 5.181635 20 H 4.308122 4.113872 3.607084 4.207543 5.156651 16 17 18 19 20 16 O 0.000000 17 O 1.300478 0.000000 18 O 3.627990 4.645485 0.000000 19 O 4.042343 4.811653 1.424729 0.000000 20 H 4.688919 5.535090 1.869221 0.962533 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 -0.678707 0.938217 2.115474 2 6 0 -1.293812 0.227495 1.565352 3 1 0 -1.123473 -0.770592 1.966886 4 1 0 -2.340768 0.487059 1.706455 5 6 0 -0.942279 0.297020 0.097318 6 1 0 -1.227675 1.259605 -0.323464 7 6 0 0.527432 0.030676 -0.241841 8 1 0 0.622483 -0.001209 -1.332307 9 6 0 1.099124 -1.244134 0.358630 10 1 0 0.377073 -2.043950 0.187616 11 1 0 1.181902 -1.117360 1.439412 12 6 0 2.451155 -1.623262 -0.230765 13 1 0 3.187048 -0.838116 -0.062307 14 1 0 2.374008 -1.792362 -1.305863 15 1 0 2.827188 -2.538894 0.223751 16 8 0 -1.684411 -0.710179 -0.647819 17 8 0 -2.945815 -0.411500 -0.752185 18 8 0 1.332770 1.088274 0.260200 19 8 0 1.037202 2.273575 -0.472981 20 1 0 1.833232 2.369462 -1.005534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546165 1.0984031 0.8749399 ********************************************************************** 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 -- -19.37323 -19.32883 -19.32412 -19.32199 -10.35718 Alpha occ. eigenvalues -- -10.35451 -10.29874 -10.28628 -10.28326 -1.30823 Alpha occ. eigenvalues -- -1.25231 -1.04096 -0.98958 -0.88964 -0.85645 Alpha occ. eigenvalues -- -0.79029 -0.73379 -0.68402 -0.64316 -0.62611 Alpha occ. eigenvalues -- -0.60940 -0.59452 -0.56912 -0.55109 -0.53405 Alpha occ. eigenvalues -- -0.53022 -0.50267 -0.48719 -0.47430 -0.47034 Alpha occ. eigenvalues -- -0.45126 -0.44029 -0.42270 -0.40202 -0.37623 Alpha occ. eigenvalues -- -0.36510 -0.36286 Alpha virt. eigenvalues -- 0.02668 0.03325 0.03800 0.04375 0.05307 Alpha virt. eigenvalues -- 0.05497 0.05865 0.06188 0.06877 0.07755 Alpha virt. eigenvalues -- 0.08324 0.09601 0.09839 0.10570 0.11339 Alpha virt. eigenvalues -- 0.11731 0.12031 0.12335 0.12917 0.13039 Alpha virt. eigenvalues -- 0.13781 0.13964 0.14321 0.14932 0.15271 Alpha virt. eigenvalues -- 0.15457 0.15972 0.16492 0.16737 0.18244 Alpha virt. eigenvalues -- 0.18708 0.19434 0.19508 0.19845 0.20319 Alpha virt. eigenvalues -- 0.20687 0.21909 0.22101 0.22582 0.23461 Alpha virt. eigenvalues -- 0.23516 0.24029 0.24523 0.24812 0.25433 Alpha virt. eigenvalues -- 0.25839 0.26220 0.26908 0.27480 0.28018 Alpha virt. eigenvalues -- 0.28506 0.29014 0.30281 0.30569 0.31212 Alpha virt. eigenvalues -- 0.31705 0.31867 0.32447 0.32636 0.33311 Alpha virt. eigenvalues -- 0.33470 0.34332 0.35027 0.35218 0.35536 Alpha virt. eigenvalues -- 0.36361 0.36586 0.37047 0.37452 0.37877 Alpha virt. eigenvalues -- 0.38141 0.38737 0.39172 0.39682 0.40268 Alpha virt. eigenvalues -- 0.40461 0.40641 0.41050 0.41998 0.42201 Alpha virt. eigenvalues -- 0.42823 0.43411 0.43801 0.44588 0.45077 Alpha virt. eigenvalues -- 0.45426 0.45840 0.46136 0.46576 0.47094 Alpha virt. eigenvalues -- 0.48011 0.48549 0.48985 0.49170 0.50035 Alpha virt. eigenvalues -- 0.50884 0.51212 0.52004 0.52214 0.52587 Alpha virt. eigenvalues -- 0.53165 0.54274 0.55171 0.55472 0.55915 Alpha virt. eigenvalues -- 0.56620 0.56760 0.57348 0.57947 0.58549 Alpha virt. eigenvalues -- 0.59103 0.60039 0.60571 0.60726 0.61087 Alpha virt. eigenvalues -- 0.61999 0.62570 0.63745 0.64913 0.65567 Alpha virt. eigenvalues -- 0.66070 0.66534 0.67354 0.67918 0.69748 Alpha virt. eigenvalues -- 0.70536 0.71103 0.71704 0.72537 0.73463 Alpha virt. eigenvalues -- 0.73755 0.74643 0.75484 0.76496 0.77010 Alpha virt. eigenvalues -- 0.77209 0.77727 0.78988 0.79147 0.80011 Alpha virt. eigenvalues -- 0.80383 0.81127 0.81371 0.81700 0.82129 Alpha virt. eigenvalues -- 0.83133 0.84128 0.84881 0.85355 0.86103 Alpha virt. eigenvalues -- 0.86877 0.87259 0.87902 0.88832 0.89048 Alpha virt. eigenvalues -- 0.89247 0.89935 0.91066 0.91221 0.91513 Alpha virt. eigenvalues -- 0.92330 0.92726 0.93317 0.94618 0.94904 Alpha virt. eigenvalues -- 0.95080 0.95918 0.96460 0.96935 0.98103 Alpha virt. eigenvalues -- 0.98795 0.99390 1.00047 1.00293 1.00808 Alpha virt. eigenvalues -- 1.02101 1.02658 1.03401 1.03542 1.03753 Alpha virt. eigenvalues -- 1.04561 1.06005 1.06367 1.06586 1.06713 Alpha virt. eigenvalues -- 1.07573 1.08758 1.09020 1.10562 1.11029 Alpha virt. eigenvalues -- 1.11839 1.12240 1.13614 1.13758 1.14074 Alpha virt. eigenvalues -- 1.14630 1.16361 1.16715 1.17163 1.18090 Alpha virt. eigenvalues -- 1.19086 1.19997 1.21047 1.21792 1.22249 Alpha virt. eigenvalues -- 1.22711 1.24022 1.24398 1.26067 1.26225 Alpha virt. eigenvalues -- 1.26694 1.27830 1.28394 1.29073 1.30009 Alpha virt. eigenvalues -- 1.30711 1.31548 1.32581 1.34049 1.34830 Alpha virt. eigenvalues -- 1.35296 1.35904 1.36335 1.37887 1.38264 Alpha virt. eigenvalues -- 1.38877 1.40167 1.40229 1.41031 1.42833 Alpha virt. eigenvalues -- 1.43839 1.44493 1.45036 1.46016 1.46686 Alpha virt. eigenvalues -- 1.47187 1.47507 1.49518 1.49785 1.50756 Alpha virt. eigenvalues -- 1.51577 1.51919 1.52657 1.53816 1.54104 Alpha virt. eigenvalues -- 1.54610 1.54868 1.55667 1.56505 1.57208 Alpha virt. eigenvalues -- 1.57710 1.59082 1.59221 1.60323 1.60498 Alpha virt. eigenvalues -- 1.61123 1.62377 1.63273 1.64076 1.64387 Alpha virt. eigenvalues -- 1.65071 1.65885 1.66278 1.66894 1.67974 Alpha virt. eigenvalues -- 1.68813 1.69520 1.70863 1.71825 1.72296 Alpha virt. eigenvalues -- 1.73219 1.74407 1.75265 1.75566 1.76488 Alpha virt. eigenvalues -- 1.76882 1.78350 1.79007 1.80732 1.81941 Alpha virt. eigenvalues -- 1.82486 1.83198 1.83598 1.84560 1.85247 Alpha virt. eigenvalues -- 1.86550 1.87084 1.88951 1.89886 1.90265 Alpha virt. eigenvalues -- 1.91605 1.93221 1.93485 1.93581 1.94999 Alpha virt. eigenvalues -- 1.95296 1.97124 1.97206 1.98412 1.99513 Alpha virt. eigenvalues -- 1.99989 2.02924 2.03412 2.03905 2.05794 Alpha virt. eigenvalues -- 2.07436 2.08041 2.08935 2.10343 2.10909 Alpha virt. eigenvalues -- 2.11464 2.13184 2.13560 2.14484 2.15227 Alpha virt. eigenvalues -- 2.16017 2.16538 2.17370 2.18350 2.18668 Alpha virt. eigenvalues -- 2.19499 2.20536 2.21180 2.23256 2.24891 Alpha virt. eigenvalues -- 2.25685 2.26366 2.27014 2.29175 2.30286 Alpha virt. eigenvalues -- 2.31420 2.32214 2.33966 2.36135 2.36336 Alpha virt. eigenvalues -- 2.36933 2.37610 2.38570 2.40031 2.41427 Alpha virt. eigenvalues -- 2.42633 2.43494 2.44493 2.45313 2.47215 Alpha virt. eigenvalues -- 2.49000 2.50874 2.51229 2.54181 2.55573 Alpha virt. eigenvalues -- 2.56665 2.56952 2.59407 2.62018 2.64089 Alpha virt. eigenvalues -- 2.65751 2.67016 2.68960 2.71006 2.72513 Alpha virt. eigenvalues -- 2.73766 2.76797 2.77784 2.78928 2.79093 Alpha virt. eigenvalues -- 2.82129 2.83986 2.85612 2.87104 2.90221 Alpha virt. eigenvalues -- 2.93355 2.94934 2.96080 2.97564 2.99014 Alpha virt. eigenvalues -- 3.01958 3.04114 3.06241 3.08481 3.09770 Alpha virt. eigenvalues -- 3.12387 3.14347 3.16752 3.18729 3.20778 Alpha virt. eigenvalues -- 3.21353 3.23111 3.25047 3.26328 3.27007 Alpha virt. eigenvalues -- 3.30062 3.32833 3.33250 3.34615 3.37243 Alpha virt. eigenvalues -- 3.38567 3.39027 3.40326 3.41898 3.43134 Alpha virt. eigenvalues -- 3.44339 3.45264 3.45931 3.47646 3.49120 Alpha virt. eigenvalues -- 3.49262 3.50820 3.52494 3.53258 3.54940 Alpha virt. eigenvalues -- 3.56545 3.57592 3.58718 3.59730 3.61289 Alpha virt. eigenvalues -- 3.62225 3.63678 3.65157 3.66978 3.69246 Alpha virt. eigenvalues -- 3.69938 3.70716 3.71672 3.72449 3.73999 Alpha virt. eigenvalues -- 3.74529 3.75818 3.77926 3.78569 3.79234 Alpha virt. eigenvalues -- 3.81371 3.81485 3.82761 3.82954 3.85754 Alpha virt. eigenvalues -- 3.87559 3.88281 3.90276 3.90775 3.93943 Alpha virt. eigenvalues -- 3.96182 3.98063 3.99296 4.00065 4.00725 Alpha virt. eigenvalues -- 4.02509 4.03801 4.05171 4.06657 4.07886 Alpha virt. eigenvalues -- 4.08118 4.09120 4.09427 4.10890 4.12518 Alpha virt. eigenvalues -- 4.14416 4.16256 4.16891 4.19520 4.20229 Alpha virt. eigenvalues -- 4.22306 4.23129 4.24346 4.25861 4.27353 Alpha virt. eigenvalues -- 4.30382 4.31695 4.33125 4.33927 4.35110 Alpha virt. eigenvalues -- 4.37779 4.38442 4.40568 4.41889 4.42735 Alpha virt. eigenvalues -- 4.43466 4.45157 4.46893 4.48728 4.49298 Alpha virt. eigenvalues -- 4.51268 4.52911 4.53937 4.55483 4.56379 Alpha virt. eigenvalues -- 4.58305 4.59049 4.61107 4.62516 4.63046 Alpha virt. eigenvalues -- 4.64715 4.65748 4.67215 4.68774 4.71856 Alpha virt. eigenvalues -- 4.73138 4.74541 4.74664 4.76409 4.80921 Alpha virt. eigenvalues -- 4.82442 4.83521 4.84429 4.89343 4.90596 Alpha virt. eigenvalues -- 4.91793 4.92938 4.95076 4.97419 4.98116 Alpha virt. eigenvalues -- 4.98813 4.99446 5.01260 5.03339 5.04165 Alpha virt. eigenvalues -- 5.05571 5.09061 5.09432 5.10407 5.12750 Alpha virt. eigenvalues -- 5.14951 5.16036 5.16241 5.18663 5.19854 Alpha virt. eigenvalues -- 5.21197 5.22152 5.23798 5.25732 5.26806 Alpha virt. eigenvalues -- 5.27781 5.30335 5.32978 5.35458 5.37290 Alpha virt. eigenvalues -- 5.40628 5.41417 5.43158 5.45942 5.46924 Alpha virt. eigenvalues -- 5.51266 5.54215 5.56923 5.58415 5.59364 Alpha virt. eigenvalues -- 5.63489 5.64706 5.69225 5.70359 5.73548 Alpha virt. eigenvalues -- 5.76575 5.77907 5.79086 5.86732 5.87954 Alpha virt. eigenvalues -- 5.93086 5.95202 5.96890 5.97577 5.99198 Alpha virt. eigenvalues -- 6.00517 6.02206 6.06070 6.08993 6.11622 Alpha virt. eigenvalues -- 6.16109 6.19727 6.23541 6.24636 6.27385 Alpha virt. eigenvalues -- 6.29394 6.30236 6.34023 6.42480 6.45111 Alpha virt. eigenvalues -- 6.45633 6.47084 6.49371 6.51583 6.52342 Alpha virt. eigenvalues -- 6.56555 6.58422 6.59487 6.63315 6.64135 Alpha virt. eigenvalues -- 6.66446 6.68669 6.71622 6.72441 6.76938 Alpha virt. eigenvalues -- 6.77319 6.79659 6.81629 6.89304 6.91444 Alpha virt. eigenvalues -- 6.93156 6.95286 6.96940 7.02304 7.02737 Alpha virt. eigenvalues -- 7.05286 7.09677 7.10885 7.18728 7.20174 Alpha virt. eigenvalues -- 7.22526 7.26743 7.27992 7.30464 7.32807 Alpha virt. eigenvalues -- 7.41190 7.48161 7.49120 7.61385 7.71552 Alpha virt. eigenvalues -- 7.81139 7.83218 7.96205 8.22113 8.32582 Alpha virt. eigenvalues -- 8.36871 13.48093 15.21048 15.25682 15.64247 Alpha virt. eigenvalues -- 17.42508 17.61383 18.04308 18.27503 18.87064 Beta occ. eigenvalues -- -19.36439 -19.32884 -19.32411 -19.30511 -10.35716 Beta occ. eigenvalues -- -10.35484 -10.29873 -10.28603 -10.28326 -1.27991 Beta occ. eigenvalues -- -1.25225 -1.03996 -0.96312 -0.88636 -0.84525 Beta occ. eigenvalues -- -0.78819 -0.73019 -0.68128 -0.64103 -0.61685 Beta occ. eigenvalues -- -0.59842 -0.56993 -0.55330 -0.54606 -0.53098 Beta occ. eigenvalues -- -0.52081 -0.49251 -0.47990 -0.47247 -0.45273 Beta occ. eigenvalues -- -0.45052 -0.43954 -0.41745 -0.40137 -0.37317 Beta occ. eigenvalues -- -0.34709 Beta virt. eigenvalues -- -0.03100 0.02672 0.03334 0.03842 0.04390 Beta virt. eigenvalues -- 0.05321 0.05543 0.05906 0.06227 0.06870 Beta virt. eigenvalues -- 0.07787 0.08351 0.09610 0.09861 0.10657 Beta virt. eigenvalues -- 0.11384 0.11812 0.12063 0.12387 0.13047 Beta virt. eigenvalues -- 0.13082 0.13878 0.13989 0.14437 0.15024 Beta virt. eigenvalues -- 0.15308 0.15482 0.16148 0.16560 0.16755 Beta virt. eigenvalues -- 0.18273 0.18817 0.19495 0.19531 0.19891 Beta virt. eigenvalues -- 0.20446 0.20958 0.21952 0.22189 0.22825 Beta virt. eigenvalues -- 0.23566 0.23655 0.24105 0.24648 0.25017 Beta virt. eigenvalues -- 0.25549 0.25893 0.26495 0.26920 0.27577 Beta virt. eigenvalues -- 0.28114 0.28710 0.29050 0.30401 0.30630 Beta virt. eigenvalues -- 0.31296 0.31746 0.32077 0.32489 0.32690 Beta virt. eigenvalues -- 0.33443 0.33567 0.34459 0.35043 0.35270 Beta virt. eigenvalues -- 0.35566 0.36366 0.36630 0.37072 0.37462 Beta virt. eigenvalues -- 0.37947 0.38170 0.38737 0.39220 0.39692 Beta virt. eigenvalues -- 0.40294 0.40469 0.40681 0.41088 0.42046 Beta virt. eigenvalues -- 0.42224 0.42841 0.43448 0.43823 0.44621 Beta virt. eigenvalues -- 0.45098 0.45450 0.45868 0.46190 0.46619 Beta virt. eigenvalues -- 0.47135 0.48081 0.48581 0.49008 0.49195 Beta virt. eigenvalues -- 0.50069 0.50904 0.51230 0.52028 0.52240 Beta virt. eigenvalues -- 0.52613 0.53175 0.54308 0.55183 0.55522 Beta virt. eigenvalues -- 0.55931 0.56663 0.56811 0.57362 0.57993 Beta virt. eigenvalues -- 0.58562 0.59114 0.60104 0.60652 0.60776 Beta virt. eigenvalues -- 0.61100 0.62073 0.62608 0.63791 0.64946 Beta virt. eigenvalues -- 0.65690 0.66109 0.66556 0.67410 0.68045 Beta virt. eigenvalues -- 0.69896 0.70613 0.71179 0.71781 0.72621 Beta virt. eigenvalues -- 0.73503 0.73835 0.74681 0.75533 0.76539 Beta virt. eigenvalues -- 0.77046 0.77508 0.77748 0.79041 0.79276 Beta virt. eigenvalues -- 0.80104 0.80858 0.81244 0.81514 0.81727 Beta virt. eigenvalues -- 0.82204 0.83186 0.84212 0.84899 0.85483 Beta virt. eigenvalues -- 0.86158 0.86981 0.87343 0.87996 0.88954 Beta virt. eigenvalues -- 0.89121 0.89359 0.90027 0.91096 0.91257 Beta virt. eigenvalues -- 0.91591 0.92418 0.92761 0.93364 0.94684 Beta virt. eigenvalues -- 0.94931 0.95132 0.96025 0.96537 0.97038 Beta virt. eigenvalues -- 0.98166 0.98826 0.99542 1.00133 1.00391 Beta virt. eigenvalues -- 1.00828 1.02204 1.02687 1.03481 1.03643 Beta virt. eigenvalues -- 1.03846 1.04585 1.06068 1.06414 1.06674 Beta virt. eigenvalues -- 1.06774 1.07648 1.08812 1.09063 1.10578 Beta virt. eigenvalues -- 1.11079 1.11865 1.12263 1.13659 1.13798 Beta virt. eigenvalues -- 1.14102 1.14648 1.16468 1.16769 1.17191 Beta virt. eigenvalues -- 1.18159 1.19110 1.20088 1.21083 1.21882 Beta virt. eigenvalues -- 1.22390 1.22804 1.24058 1.24423 1.26168 Beta virt. eigenvalues -- 1.26277 1.26721 1.27897 1.28435 1.29100 Beta virt. eigenvalues -- 1.30057 1.30749 1.31606 1.32659 1.34106 Beta virt. eigenvalues -- 1.34895 1.35352 1.35928 1.36363 1.38143 Beta virt. eigenvalues -- 1.38429 1.38969 1.40254 1.40518 1.41092 Beta virt. eigenvalues -- 1.42947 1.43855 1.44620 1.45189 1.46168 Beta virt. eigenvalues -- 1.46716 1.47303 1.47644 1.49584 1.49871 Beta virt. eigenvalues -- 1.50808 1.51619 1.51952 1.52693 1.53983 Beta virt. eigenvalues -- 1.54177 1.54721 1.54956 1.55712 1.56609 Beta virt. eigenvalues -- 1.57273 1.57758 1.59133 1.59316 1.60370 Beta virt. eigenvalues -- 1.60566 1.61172 1.62424 1.63311 1.64180 Beta virt. eigenvalues -- 1.64499 1.65174 1.65938 1.66334 1.66940 Beta virt. eigenvalues -- 1.68107 1.68856 1.69612 1.70939 1.71911 Beta virt. eigenvalues -- 1.72375 1.73282 1.74483 1.75303 1.75659 Beta virt. eigenvalues -- 1.76517 1.76929 1.78409 1.79147 1.80770 Beta virt. eigenvalues -- 1.82026 1.82535 1.83258 1.83643 1.84652 Beta virt. eigenvalues -- 1.85320 1.86601 1.87216 1.89060 1.89953 Beta virt. eigenvalues -- 1.90376 1.91733 1.93263 1.93595 1.93797 Beta virt. eigenvalues -- 1.95055 1.95393 1.97291 1.97407 1.98523 Beta virt. eigenvalues -- 1.99747 2.00066 2.03060 2.03744 2.04048 Beta virt. eigenvalues -- 2.05921 2.07621 2.08286 2.09146 2.10627 Beta virt. eigenvalues -- 2.11004 2.11784 2.13715 2.14134 2.14706 Beta virt. eigenvalues -- 2.16197 2.16338 2.16860 2.17802 2.18683 Beta virt. eigenvalues -- 2.18887 2.19801 2.20749 2.21843 2.23482 Beta virt. eigenvalues -- 2.25223 2.25952 2.26622 2.27370 2.29466 Beta virt. eigenvalues -- 2.30516 2.31574 2.32555 2.34245 2.36301 Beta virt. eigenvalues -- 2.36458 2.37224 2.37850 2.38714 2.40230 Beta virt. eigenvalues -- 2.41492 2.42907 2.43738 2.44720 2.45532 Beta virt. eigenvalues -- 2.47674 2.49255 2.51157 2.51358 2.54373 Beta virt. eigenvalues -- 2.55813 2.56771 2.57310 2.59561 2.62245 Beta virt. eigenvalues -- 2.64339 2.65919 2.67113 2.69421 2.71073 Beta virt. eigenvalues -- 2.72803 2.74195 2.76973 2.78011 2.79000 Beta virt. eigenvalues -- 2.79203 2.82261 2.84283 2.85830 2.87459 Beta virt. eigenvalues -- 2.90366 2.93580 2.95205 2.96263 2.97822 Beta virt. eigenvalues -- 2.99159 3.02254 3.04394 3.06369 3.08578 Beta virt. eigenvalues -- 3.10127 3.12651 3.14421 3.16901 3.19132 Beta virt. eigenvalues -- 3.20986 3.21498 3.23211 3.25379 3.26425 Beta virt. eigenvalues -- 3.27679 3.30356 3.33157 3.33513 3.34711 Beta virt. eigenvalues -- 3.37326 3.38752 3.39296 3.40561 3.42045 Beta virt. eigenvalues -- 3.43258 3.44371 3.45367 3.46106 3.47750 Beta virt. eigenvalues -- 3.49215 3.49357 3.50915 3.52512 3.53324 Beta virt. eigenvalues -- 3.55001 3.56644 3.57646 3.58743 3.59782 Beta virt. eigenvalues -- 3.61387 3.62263 3.63859 3.65208 3.67035 Beta virt. eigenvalues -- 3.69312 3.69986 3.70800 3.71694 3.72514 Beta virt. eigenvalues -- 3.74031 3.74590 3.75889 3.77967 3.78643 Beta virt. eigenvalues -- 3.79256 3.81418 3.81530 3.82862 3.83044 Beta virt. eigenvalues -- 3.85860 3.87629 3.88324 3.90339 3.90831 Beta virt. eigenvalues -- 3.94182 3.96214 3.98104 3.99381 4.00237 Beta virt. eigenvalues -- 4.00778 4.02548 4.03862 4.05253 4.06739 Beta virt. eigenvalues -- 4.07968 4.08183 4.09205 4.09518 4.11132 Beta virt. eigenvalues -- 4.12559 4.14486 4.16318 4.16941 4.19624 Beta virt. eigenvalues -- 4.20395 4.22432 4.23255 4.24409 4.25972 Beta virt. eigenvalues -- 4.27495 4.30419 4.31911 4.33539 4.34190 Beta virt. eigenvalues -- 4.35218 4.38191 4.39166 4.40643 4.42517 Beta virt. eigenvalues -- 4.42835 4.43940 4.45239 4.46940 4.49046 Beta virt. eigenvalues -- 4.49678 4.51535 4.53013 4.54001 4.55629 Beta virt. eigenvalues -- 4.56521 4.58335 4.59797 4.61368 4.62554 Beta virt. eigenvalues -- 4.63498 4.64972 4.66145 4.67381 4.68878 Beta virt. eigenvalues -- 4.72492 4.73565 4.74626 4.74711 4.76630 Beta virt. eigenvalues -- 4.81168 4.82847 4.83748 4.84759 4.89492 Beta virt. eigenvalues -- 4.90706 4.91889 4.93306 4.95119 4.97434 Beta virt. eigenvalues -- 4.98166 4.98942 4.99488 5.01319 5.03457 Beta virt. eigenvalues -- 5.04261 5.05763 5.09184 5.09475 5.10436 Beta virt. eigenvalues -- 5.12791 5.15062 5.16083 5.16302 5.18734 Beta virt. eigenvalues -- 5.19893 5.21228 5.22215 5.23832 5.25779 Beta virt. eigenvalues -- 5.26852 5.27834 5.30367 5.33059 5.35506 Beta virt. eigenvalues -- 5.37319 5.40757 5.41469 5.43194 5.45962 Beta virt. eigenvalues -- 5.46972 5.51330 5.54248 5.56962 5.58446 Beta virt. eigenvalues -- 5.59623 5.63581 5.64799 5.69313 5.70453 Beta virt. eigenvalues -- 5.73662 5.76691 5.78457 5.79405 5.86874 Beta virt. eigenvalues -- 5.88041 5.93162 5.95254 5.97160 5.98761 Beta virt. eigenvalues -- 6.00002 6.00662 6.02880 6.06292 6.10158 Beta virt. eigenvalues -- 6.11727 6.16416 6.22836 6.25655 6.27452 Beta virt. eigenvalues -- 6.28687 6.30319 6.30913 6.34279 6.43603 Beta virt. eigenvalues -- 6.45753 6.47008 6.47547 6.49617 6.51799 Beta virt. eigenvalues -- 6.53934 6.56947 6.58632 6.61124 6.64455 Beta virt. eigenvalues -- 6.65452 6.67135 6.68850 6.72416 6.73277 Beta virt. eigenvalues -- 6.77576 6.80549 6.83006 6.85167 6.89385 Beta virt. eigenvalues -- 6.91936 6.94092 6.95449 7.01511 7.02571 Beta virt. eigenvalues -- 7.02850 7.07042 7.10352 7.11040 7.20466 Beta virt. eigenvalues -- 7.21816 7.24547 7.27065 7.29031 7.32463 Beta virt. eigenvalues -- 7.33595 7.42316 7.48326 7.52076 7.61412 Beta virt. eigenvalues -- 7.71587 7.82063 7.83269 7.97432 8.22120 Beta virt. eigenvalues -- 8.33604 8.36879 13.50965 15.22381 15.25771 Beta virt. eigenvalues -- 15.64266 17.42510 17.61384 18.04314 18.27518 Beta virt. eigenvalues -- 18.87067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.337521 0.356834 -0.004297 -0.004855 0.046391 0.000412 2 C 0.356834 6.292989 0.375911 0.493439 -0.275454 -0.263980 3 H -0.004297 0.375911 0.455463 -0.030135 -0.081196 -0.012955 4 H -0.004855 0.493439 -0.030135 0.463718 -0.061303 -0.069884 5 C 0.046391 -0.275454 -0.081196 -0.061303 6.080091 0.465278 6 H 0.000412 -0.263980 -0.012955 -0.069884 0.465278 0.829137 7 C -0.044212 0.061314 0.011919 0.004192 -0.293496 -0.170946 8 H -0.002364 0.054607 0.008841 0.004535 -0.198119 -0.118822 9 C 0.005154 -0.081786 -0.011699 -0.003907 0.079843 0.054150 10 H -0.001313 -0.019490 -0.007977 -0.000819 0.009306 0.010624 11 H -0.010658 -0.033243 -0.014707 0.002967 -0.009397 0.003836 12 C 0.001295 -0.006979 -0.002168 -0.000746 -0.003846 0.003291 13 H 0.000090 0.001995 0.000309 0.000021 0.001996 -0.000231 14 H 0.000186 0.000168 -0.000269 0.000107 0.008153 0.000845 15 H -0.000035 -0.001911 -0.000298 -0.000152 0.000708 0.000462 16 O -0.000314 0.096641 0.034794 0.004104 -0.079386 -0.073161 17 O 0.001929 0.003663 -0.000600 -0.009011 -0.151816 0.090333 18 O 0.016384 -0.004941 0.000435 0.006415 0.002038 -0.013965 19 O 0.009516 0.005007 -0.000104 -0.000721 0.057291 -0.015894 20 H -0.000177 -0.000862 0.000132 -0.000469 -0.001571 0.001005 7 8 9 10 11 12 1 H -0.044212 -0.002364 0.005154 -0.001313 -0.010658 0.001295 2 C 0.061314 0.054607 -0.081786 -0.019490 -0.033243 -0.006979 3 H 0.011919 0.008841 -0.011699 -0.007977 -0.014707 -0.002168 4 H 0.004192 0.004535 -0.003907 -0.000819 0.002967 -0.000746 5 C -0.293496 -0.198119 0.079843 0.009306 -0.009397 -0.003846 6 H -0.170946 -0.118822 0.054150 0.010624 0.003836 0.003291 7 C 5.892375 0.403764 -0.190616 -0.067578 -0.045086 0.049778 8 H 0.403764 0.749673 -0.166153 -0.002848 0.009438 -0.023774 9 C -0.190616 -0.166153 6.030461 0.409344 0.418810 -0.108462 10 H -0.067578 -0.002848 0.409344 0.417578 -0.009840 -0.052504 11 H -0.045086 0.009438 0.418810 -0.009840 0.549044 -0.055728 12 C 0.049778 -0.023774 -0.108462 -0.052504 -0.055728 6.048908 13 H -0.010180 -0.002290 0.010636 0.003657 -0.019374 0.378345 14 H -0.001358 -0.021572 0.005972 -0.006695 -0.004925 0.398783 15 H -0.004860 -0.004456 -0.043723 -0.010574 0.002712 0.441383 16 O 0.015721 -0.004213 -0.018998 -0.019600 -0.010759 0.002665 17 O -0.018531 -0.015865 -0.001151 0.005154 0.001198 0.000266 18 O -0.123123 -0.074403 0.079438 -0.004906 0.010456 -0.011703 19 O -0.167455 0.000624 -0.004004 -0.001731 -0.005488 -0.000370 20 H 0.013382 0.022235 -0.008377 -0.000271 -0.001407 -0.001381 13 14 15 16 17 18 1 H 0.000090 0.000186 -0.000035 -0.000314 0.001929 0.016384 2 C 0.001995 0.000168 -0.001911 0.096641 0.003663 -0.004941 3 H 0.000309 -0.000269 -0.000298 0.034794 -0.000600 0.000435 4 H 0.000021 0.000107 -0.000152 0.004104 -0.009011 0.006415 5 C 0.001996 0.008153 0.000708 -0.079386 -0.151816 0.002038 6 H -0.000231 0.000845 0.000462 -0.073161 0.090333 -0.013965 7 C -0.010180 -0.001358 -0.004860 0.015721 -0.018531 -0.123123 8 H -0.002290 -0.021572 -0.004456 -0.004213 -0.015865 -0.074403 9 C 0.010636 0.005972 -0.043723 -0.018998 -0.001151 0.079438 10 H 0.003657 -0.006695 -0.010574 -0.019600 0.005154 -0.004906 11 H -0.019374 -0.004925 0.002712 -0.010759 0.001198 0.010456 12 C 0.378345 0.398783 0.441383 0.002665 0.000266 -0.011703 13 H 0.364314 0.008847 -0.018217 0.000601 -0.000044 -0.008626 14 H 0.008847 0.366617 0.002423 -0.000348 0.000393 -0.005373 15 H -0.018217 0.002423 0.383006 -0.000291 -0.000024 0.003761 16 O 0.000601 -0.000348 -0.000291 8.548618 -0.293884 0.014775 17 O -0.000044 0.000393 -0.000024 -0.293884 8.813984 -0.002612 18 O -0.008626 -0.005373 0.003761 0.014775 -0.002612 8.796437 19 O 0.000002 0.000256 0.000028 0.002304 0.001569 -0.182790 20 H -0.000514 -0.000501 0.000054 -0.001723 -0.000301 0.021155 19 20 1 H 0.009516 -0.000177 2 C 0.005007 -0.000862 3 H -0.000104 0.000132 4 H -0.000721 -0.000469 5 C 0.057291 -0.001571 6 H -0.015894 0.001005 7 C -0.167455 0.013382 8 H 0.000624 0.022235 9 C -0.004004 -0.008377 10 H -0.001731 -0.000271 11 H -0.005488 -0.001407 12 C -0.000370 -0.001381 13 H 0.000002 -0.000514 14 H 0.000256 -0.000501 15 H 0.000028 0.000054 16 O 0.002304 -0.001723 17 O 0.001569 -0.000301 18 O -0.182790 0.021155 19 O 8.453979 0.170704 20 H 0.170704 0.623519 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004100 0.009457 0.000373 0.004919 -0.008921 -0.006973 2 C 0.009457 -0.030072 -0.007841 -0.009514 0.037112 0.013003 3 H 0.000373 -0.007841 0.008701 -0.007915 0.006724 0.009462 4 H 0.004919 -0.009514 -0.007915 0.001741 0.006188 -0.008926 5 C -0.008921 0.037112 0.006724 0.006188 0.074020 0.053315 6 H -0.006973 0.013003 0.009462 -0.008926 0.053315 0.102085 7 C 0.004730 -0.002570 -0.009651 0.007396 -0.081511 -0.089327 8 H 0.001811 -0.005807 -0.003120 0.001153 -0.093475 -0.035427 9 C -0.001467 0.016054 0.004723 0.001461 -0.006470 -0.005425 10 H -0.000245 0.002216 0.001481 -0.000171 0.000935 0.000911 11 H 0.000507 -0.000404 -0.001698 0.000224 -0.001226 -0.000747 12 C -0.000277 0.002030 0.000304 0.000254 0.002683 -0.000145 13 H -0.000048 0.000212 0.000016 0.000042 0.001140 0.000053 14 H -0.000105 0.000404 0.000070 0.000068 0.003601 0.000456 15 H 0.000014 0.000157 0.000091 -0.000010 -0.000303 -0.000043 16 O 0.000434 -0.015980 0.007059 -0.010132 -0.011051 -0.033659 17 O 0.000801 -0.000011 -0.007374 0.010312 -0.002744 0.014156 18 O 0.000041 -0.001000 -0.000367 0.000091 -0.004311 -0.001248 19 O -0.000154 0.000546 0.000301 -0.000129 0.005310 0.002122 20 H 0.000026 0.000009 0.000013 -0.000028 -0.001456 -0.000367 7 8 9 10 11 12 1 H 0.004730 0.001811 -0.001467 -0.000245 0.000507 -0.000277 2 C -0.002570 -0.005807 0.016054 0.002216 -0.000404 0.002030 3 H -0.009651 -0.003120 0.004723 0.001481 -0.001698 0.000304 4 H 0.007396 0.001153 0.001461 -0.000171 0.000224 0.000254 5 C -0.081511 -0.093475 -0.006470 0.000935 -0.001226 0.002683 6 H -0.089327 -0.035427 -0.005425 0.000911 -0.000747 -0.000145 7 C 0.097425 0.033569 0.017352 0.002845 0.000276 0.005175 8 H 0.033569 0.086283 0.009421 -0.003807 0.001623 -0.001839 9 C 0.017352 0.009421 -0.027485 -0.006864 -0.000092 -0.003835 10 H 0.002845 -0.003807 -0.006864 -0.001683 -0.001330 0.002737 11 H 0.000276 0.001623 -0.000092 -0.001330 0.000201 0.002643 12 C 0.005175 -0.001839 -0.003835 0.002737 0.002643 -0.006079 13 H -0.001070 -0.002264 0.000393 0.000123 -0.000004 -0.000284 14 H -0.003835 -0.007998 0.001269 0.001100 -0.000250 -0.001398 15 H 0.002991 0.000696 -0.002120 -0.000072 0.000085 -0.000653 16 O 0.023551 0.027957 0.001189 0.002861 -0.000307 -0.001647 17 O -0.007201 -0.004928 -0.000211 -0.000613 0.000315 0.000193 18 O 0.000407 0.002170 0.003425 0.000322 0.000268 -0.000461 19 O -0.003189 -0.003600 -0.000278 0.000024 -0.000153 0.000120 20 H 0.000453 0.001276 -0.000200 -0.000016 -0.000021 -0.000013 13 14 15 16 17 18 1 H -0.000048 -0.000105 0.000014 0.000434 0.000801 0.000041 2 C 0.000212 0.000404 0.000157 -0.015980 -0.000011 -0.001000 3 H 0.000016 0.000070 0.000091 0.007059 -0.007374 -0.000367 4 H 0.000042 0.000068 -0.000010 -0.010132 0.010312 0.000091 5 C 0.001140 0.003601 -0.000303 -0.011051 -0.002744 -0.004311 6 H 0.000053 0.000456 -0.000043 -0.033659 0.014156 -0.001248 7 C -0.001070 -0.003835 0.002991 0.023551 -0.007201 0.000407 8 H -0.002264 -0.007998 0.000696 0.027957 -0.004928 0.002170 9 C 0.000393 0.001269 -0.002120 0.001189 -0.000211 0.003425 10 H 0.000123 0.001100 -0.000072 0.002861 -0.000613 0.000322 11 H -0.000004 -0.000250 0.000085 -0.000307 0.000315 0.000268 12 C -0.000284 -0.001398 -0.000653 -0.001647 0.000193 -0.000461 13 H 0.000805 0.001252 -0.000378 -0.000215 -0.000008 0.000172 14 H 0.001252 0.006711 -0.001205 -0.000650 0.000022 0.000141 15 H -0.000378 -0.001205 0.000909 -0.000007 0.000003 -0.000049 16 O -0.000215 -0.000650 -0.000007 0.459139 -0.165771 0.001114 17 O -0.000008 0.000022 0.000003 -0.165771 0.877364 -0.000199 18 O 0.000172 0.000141 -0.000049 0.001114 -0.000199 -0.000901 19 O 0.000183 0.000229 -0.000031 -0.001084 0.000167 -0.000134 20 H -0.000029 -0.000023 -0.000001 0.000132 -0.000005 0.000200 19 20 1 H -0.000154 0.000026 2 C 0.000546 0.000009 3 H 0.000301 0.000013 4 H -0.000129 -0.000028 5 C 0.005310 -0.001456 6 H 0.002122 -0.000367 7 C -0.003189 0.000453 8 H -0.003600 0.001276 9 C -0.000278 -0.000200 10 H 0.000024 -0.000016 11 H -0.000153 -0.000021 12 C 0.000120 -0.000013 13 H 0.000183 -0.000029 14 H 0.000229 -0.000023 15 H -0.000031 -0.000001 16 O -0.001084 0.000132 17 O 0.000167 -0.000005 18 O -0.000134 0.000200 19 O 0.000447 -0.000098 20 H -0.000098 0.000081 Mulliken charges and spin densities: 1 2 1 H 0.292514 0.000823 2 C -1.053924 0.008003 3 H 0.278600 0.001352 4 H 0.202502 -0.002975 5 C 0.404488 -0.020439 6 H 0.280464 0.013276 7 C 0.684993 -0.002185 8 H 0.381161 0.003694 9 C -0.454935 0.000840 10 H 0.350481 0.000753 11 H 0.222152 -0.000090 12 C -1.057056 -0.000491 13 H 0.288665 0.000089 14 H 0.248290 -0.000139 15 H 0.250006 0.000072 16 O -0.217548 0.282935 17 O -0.424648 0.714271 18 O -0.518851 -0.000321 19 O -0.322724 0.000599 20 H 0.165368 -0.000067 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.280308 0.007202 5 C 0.684953 -0.007163 7 C 1.066155 0.001509 9 C 0.117699 0.001503 12 C -0.270095 -0.000468 16 O -0.217548 0.282935 17 O -0.424648 0.714271 18 O -0.518851 -0.000321 19 O -0.157356 0.000532 Electronic spatial extent (au): = 1425.2533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8326 Y= 0.0135 Z= 0.1124 Tot= 2.8349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5106 YY= -54.6542 ZZ= -52.8237 XY= -1.1808 XZ= -6.3487 YZ= -3.8563 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8478 YY= 1.0086 ZZ= 2.8391 XY= -1.1808 XZ= -6.3487 YZ= -3.8563 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.8060 YYY= 7.5882 ZZZ= -6.7981 XYY= 6.5242 XXY= 16.0247 XXZ= 1.2400 XZZ= 1.8404 YZZ= 6.9254 YYZ= -6.7260 XYZ= -5.3737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1051.7239 YYYY= -512.8556 ZZZZ= -252.7225 XXXY= 30.4603 XXXZ= -26.6067 YYYX= 38.1199 YYYZ= -22.3073 ZZZX= 4.0961 ZZZY= -5.2944 XXYY= -232.0976 XXZZ= -206.6209 YYZZ= -120.0103 XXYZ= -23.1464 YYXZ= -13.4326 ZZXY= 12.3442 N-N= 5.015315495702D+02 E-N=-2.169903621425D+03 KE= 4.950174109079D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.09695 -0.39142 -0.36590 2 C(13) 0.00572 6.42894 2.29401 2.14447 3 H(1) -0.00023 -1.01878 -0.36353 -0.33983 4 H(1) -0.00015 -0.68058 -0.24285 -0.22702 5 C(13) -0.00984 -11.06468 -3.94815 -3.69078 6 H(1) 0.00304 13.59265 4.85019 4.53402 7 C(13) 0.00095 1.06985 0.38175 0.35686 8 H(1) -0.00002 -0.07448 -0.02658 -0.02484 9 C(13) 0.00000 0.00106 0.00038 0.00035 10 H(1) 0.00008 0.34406 0.12277 0.11477 11 H(1) 0.00000 0.00555 0.00198 0.00185 12 C(13) 0.00006 0.06464 0.02306 0.02156 13 H(1) 0.00002 0.08539 0.03047 0.02848 14 H(1) 0.00001 0.02294 0.00819 0.00765 15 H(1) 0.00000 -0.01237 -0.00441 -0.00413 16 O(17) 0.03962 -24.01884 -8.57052 -8.01182 17 O(17) 0.03950 -23.94668 -8.54477 -7.98775 18 O(17) -0.00018 0.10708 0.03821 0.03572 19 O(17) 0.00063 -0.37904 -0.13525 -0.12643 20 H(1) 0.00001 0.04699 0.01677 0.01567 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000606 -0.001422 0.002027 2 Atom -0.007777 -0.013305 0.021082 3 Atom -0.003198 -0.004364 0.007562 4 Atom -0.004655 -0.004616 0.009270 5 Atom 0.004159 -0.002442 -0.001717 6 Atom -0.000160 0.009238 -0.009078 7 Atom 0.009385 -0.004673 -0.004712 8 Atom 0.008837 -0.004555 -0.004282 9 Atom 0.005148 -0.002925 -0.002224 10 Atom 0.004959 -0.001445 -0.003514 11 Atom 0.002318 -0.001940 -0.000379 12 Atom 0.002315 -0.001101 -0.001214 13 Atom 0.001602 -0.000811 -0.000791 14 Atom 0.002087 -0.000974 -0.001113 15 Atom 0.001236 -0.000491 -0.000745 16 Atom -0.741775 -0.215602 0.957377 17 Atom -1.371455 -0.446476 1.817931 18 Atom -0.000783 0.000280 0.000503 19 Atom 0.001289 0.000506 -0.001795 20 Atom 0.001082 -0.000036 -0.001045 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002469 0.003130 0.003418 2 Atom -0.000052 -0.005292 0.009924 3 Atom -0.000461 0.005216 -0.001556 4 Atom 0.000391 0.002494 0.007698 5 Atom 0.009641 0.007728 0.009535 6 Atom 0.011888 0.003185 0.005792 7 Atom 0.003458 0.004183 -0.000007 8 Atom 0.003000 -0.002888 -0.000632 9 Atom -0.001163 0.002621 -0.000302 10 Atom -0.005242 0.002859 -0.001785 11 Atom -0.000682 0.002544 -0.000363 12 Atom -0.000766 0.000293 -0.000082 13 Atom -0.000117 0.000274 -0.000015 14 Atom -0.000900 -0.000456 0.000114 15 Atom -0.000802 0.000351 -0.000147 16 Atom 0.260941 -0.380784 -1.000735 17 Atom 0.421403 -0.743750 -1.864148 18 Atom 0.001293 0.001996 0.001583 19 Atom 0.002517 0.000275 0.000156 20 Atom 0.001459 -0.000145 -0.000094 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.983 -0.708 -0.662 -0.3763 0.8718 -0.3136 1 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.7838 0.1191 -0.6095 Bcc 0.0064 3.405 1.215 1.136 0.4941 0.4752 0.7281 Baa -0.0162 -2.172 -0.775 -0.725 -0.1677 0.9465 -0.2758 2 C(13) Bbb -0.0084 -1.123 -0.401 -0.374 0.9733 0.2034 0.1064 Bcc 0.0246 3.295 1.176 1.099 -0.1568 0.2506 0.9553 Baa -0.0053 -2.850 -1.017 -0.951 0.9017 -0.1915 -0.3876 3 H(1) Bbb -0.0045 -2.410 -0.860 -0.804 0.2202 0.9750 0.0305 Bcc 0.0099 5.260 1.877 1.755 0.3720 -0.1129 0.9213 Baa -0.0082 -4.360 -1.556 -1.454 0.1989 0.8858 -0.4193 4 H(1) Bbb -0.0049 -2.592 -0.925 -0.865 0.9704 -0.2377 -0.0418 Bcc 0.0130 6.952 2.481 2.319 0.1367 0.3986 0.9069 Baa -0.0119 -1.600 -0.571 -0.534 -0.1856 0.7842 -0.5921 5 C(13) Bbb -0.0063 -0.844 -0.301 -0.281 0.7288 -0.2943 -0.6182 Bcc 0.0182 2.444 0.872 0.815 0.6591 0.5463 0.5169 Baa -0.0108 -5.748 -2.051 -1.917 0.0683 -0.3146 0.9468 6 H(1) Bbb -0.0081 -4.321 -1.542 -1.441 0.8370 -0.4984 -0.2260 Bcc 0.0189 10.069 3.593 3.359 0.5430 0.8079 0.2293 Baa -0.0066 -0.879 -0.314 -0.293 -0.3224 0.5961 0.7354 7 C(13) Bbb -0.0047 -0.628 -0.224 -0.210 -0.0033 0.7761 -0.6306 Bcc 0.0112 1.507 0.538 0.503 0.9466 0.2057 0.2482 Baa -0.0052 -2.773 -0.989 -0.925 -0.1999 0.9788 0.0455 8 H(1) Bbb -0.0049 -2.609 -0.931 -0.870 0.2066 -0.0032 0.9784 Bcc 0.0101 5.382 1.920 1.795 0.9578 0.2050 -0.2016 Baa -0.0031 -0.421 -0.150 -0.141 0.2907 0.7594 -0.5821 9 C(13) Bbb -0.0030 -0.403 -0.144 -0.135 -0.1519 0.6373 0.7555 Bcc 0.0061 0.824 0.294 0.275 0.9447 -0.1312 0.3006 Baa -0.0046 -2.435 -0.869 -0.812 0.1457 0.6645 0.7329 10 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 -0.5230 -0.5772 0.6272 Bcc 0.0088 4.705 1.679 1.570 0.8398 -0.4747 0.2634 Baa -0.0021 -1.095 -0.391 -0.365 0.2469 0.9543 -0.1686 11 H(1) Bbb -0.0019 -1.013 -0.361 -0.338 -0.4652 0.2694 0.8432 Bcc 0.0039 2.107 0.752 0.703 0.8501 -0.1298 0.5104 Baa -0.0013 -0.171 -0.061 -0.057 0.1491 0.8752 0.4602 12 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.1673 -0.4364 0.8841 Bcc 0.0025 0.336 0.120 0.112 0.9746 -0.2088 0.0814 Baa -0.0008 -0.439 -0.157 -0.146 -0.0941 0.2834 0.9544 13 H(1) Bbb -0.0008 -0.435 -0.155 -0.145 0.0775 0.9578 -0.2768 Bcc 0.0016 0.874 0.312 0.292 0.9925 -0.0479 0.1121 Baa -0.0012 -0.651 -0.232 -0.217 0.2836 0.9351 0.2127 14 H(1) Bbb -0.0012 -0.626 -0.224 -0.209 0.0688 -0.2411 0.9681 Bcc 0.0024 1.278 0.456 0.426 0.9565 -0.2599 -0.1327 Baa -0.0008 -0.435 -0.155 -0.145 0.1475 0.6879 0.7107 15 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.3663 -0.6294 0.6853 Bcc 0.0016 0.860 0.307 0.287 0.9187 -0.3614 0.1591 Baa -0.8523 61.675 22.007 20.572 0.8511 -0.5144 -0.1054 16 O(17) Bbb -0.7681 55.581 19.833 18.540 0.4890 0.7034 0.5159 Bcc 1.6205 -117.256 -41.840 -39.112 -0.1912 -0.4906 0.8502 Baa -1.5375 111.254 39.698 37.110 0.9799 -0.1451 0.1366 17 O(17) Bbb -1.4952 108.189 38.604 36.088 0.0584 0.8644 0.4995 Bcc 3.0327 -219.443 -78.303 -73.198 -0.1905 -0.4815 0.8555 Baa -0.0022 0.162 0.058 0.054 0.8266 -0.0732 -0.5581 18 O(17) Bbb -0.0011 0.078 0.028 0.026 -0.2621 0.8274 -0.4968 Bcc 0.0033 -0.241 -0.086 -0.080 0.4981 0.5569 0.6647 Baa -0.0018 0.133 0.047 0.044 -0.2466 0.2022 0.9478 19 O(17) Bbb -0.0016 0.118 0.042 0.039 -0.6030 0.7336 -0.3134 Bcc 0.0035 -0.251 -0.089 -0.084 0.7586 0.6488 0.0590 Baa -0.0011 -0.564 -0.201 -0.188 0.2039 -0.2036 0.9576 20 H(1) Bbb -0.0010 -0.554 -0.198 -0.185 -0.5305 0.7991 0.2829 Bcc 0.0021 1.117 0.399 0.373 0.8228 0.5657 -0.0549 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.679772 6352,0.9641337989,2.1088243087\C,-1.2898310067,0.2432933895,1.56630065 09\H,-1.1130894665,-0.7491354366,1.9789409041\H,-2.3385679991,0.497433 3492,1.7040083158\C,-0.9379390857,0.2989069785,0.0977596023\H,-1.22948 83152,1.2548573915,-0.3337908942\C,0.5336998672,0.0386064206,-0.237709 1276\H,0.6295763079,-0.0047094548,-1.3277084487\C,1.1135118982,-1.2256 503229,0.3771155189\H,0.3968885463,-2.0320940558,0.2146107921\H,1.1948 353753,-1.086377465,1.4564683753\C,2.4683642424,-1.6022763724,-0.20738 36713\H,3.1989292707,-0.8104374558,-0.0472649594\H,2.3929499088,-1.783 7710757,-1.2805815394\H,2.8502172566,-2.5103015037,0.2574242406\O,-1.6 729409869,-0.7213891803,-0.636547519\O,-2.9362431549,-0.4322790728,-0. 7448323315\O,1.3317087784,1.1070282534,0.2529906808\O,1.0286854946,2.2 821519856,-0.4934107308\H,1.8243607037,2.3774328285,-1.0266011676\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8626954\S2=0.754579\S2-1=0.\S2 A=0.750014\RMSD=8.022e-09\RMSF=1.018e-05\Dipole=1.1143493,0.0132135,0. 0447252\Quadrupole=-2.8435891,0.674081,2.1695082,-0.9522006,-4.6935261 ,-2.8830725\PG=C01 [X(C5H11O4)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 2 days 14 hours 32 minutes 20.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:26:01 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-avtz-16ooh-p12.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.6797726352,0.9641337989,2.1088243087 C,0,-1.2898310067,0.2432933895,1.5663006509 H,0,-1.1130894665,-0.7491354366,1.9789409041 H,0,-2.3385679991,0.4974333492,1.7040083158 C,0,-0.9379390857,0.2989069785,0.0977596023 H,0,-1.2294883152,1.2548573915,-0.3337908942 C,0,0.5336998672,0.0386064206,-0.2377091276 H,0,0.6295763079,-0.0047094548,-1.3277084487 C,0,1.1135118982,-1.2256503229,0.3771155189 H,0,0.3968885463,-2.0320940558,0.2146107921 H,0,1.1948353753,-1.086377465,1.4564683753 C,0,2.4683642424,-1.6022763724,-0.2073836713 H,0,3.1989292707,-0.8104374558,-0.0472649594 H,0,2.3929499088,-1.7837710757,-1.2805815394 H,0,2.8502172566,-2.5103015037,0.2574242406 O,0,-1.6729409869,-0.7213891803,-0.636547519 O,0,-2.9362431549,-0.4322790728,-0.7448323315 O,0,1.3317087784,1.1070282534,0.2529906808 O,0,1.0286854946,2.2821519856,-0.4934107308 H,0,1.8243607037,2.3774328285,-1.0266011676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5317 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4562 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0951 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5207 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.421 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3005 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4247 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9625 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8714 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8041 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.2265 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7434 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.3402 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8109 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.8057 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.4886 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 110.2876 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.6466 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.272 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.7999 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9901 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.7759 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 109.6437 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.6434 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.9234 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.7452 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.6895 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.7948 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.9324 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8933 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.1452 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1737 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.1318 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.9273 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7498 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.1735 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9496 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.777 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.1197 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.6515 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.3052 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -66.5896 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 57.4705 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 176.0211 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 173.1439 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -62.796 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 55.7546 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 52.6514 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 176.7115 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -64.738 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 173.6914 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 51.0652 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -67.7567 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -61.127 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 176.2467 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 57.4249 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 52.1405 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -70.4858 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 170.6924 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 72.0586 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -48.1001 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -163.0372 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 46.0645 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -69.4497 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 167.8979 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -75.6663 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 168.8195 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 46.1671 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) 167.0495 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 51.5354 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) -71.117 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) -67.791 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) 50.1814 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) 167.9489 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.9864 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -60.398 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.9699 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.5734 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 60.0422 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -59.5899 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.8932 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 177.7224 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 58.0903 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -107.8431 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 -0.679773 0.964134 2.108824 2 6 0 -1.289831 0.243293 1.566301 3 1 0 -1.113089 -0.749135 1.978941 4 1 0 -2.338568 0.497433 1.704008 5 6 0 -0.937939 0.298907 0.097760 6 1 0 -1.229488 1.254857 -0.333791 7 6 0 0.533700 0.038606 -0.237709 8 1 0 0.629576 -0.004709 -1.327708 9 6 0 1.113512 -1.225650 0.377116 10 1 0 0.396889 -2.032094 0.214611 11 1 0 1.194835 -1.086377 1.456468 12 6 0 2.468364 -1.602276 -0.207384 13 1 0 3.198929 -0.810437 -0.047265 14 1 0 2.392950 -1.783771 -1.280582 15 1 0 2.850217 -2.510302 0.257424 16 8 0 -1.672941 -0.721389 -0.636548 17 8 0 -2.936243 -0.432279 -0.744832 18 8 0 1.331709 1.107028 0.252991 19 8 0 1.028685 2.282152 -0.493411 20 1 0 1.824361 2.377433 -1.026601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089089 0.000000 3 H 1.771983 1.089231 0.000000 4 H 1.770109 1.087842 1.769553 0.000000 5 C 2.133907 1.511137 2.160536 2.140376 0.000000 6 H 2.520531 2.153428 3.062395 2.440568 1.088613 7 C 2.799167 2.573249 2.871583 3.497243 1.531671 8 H 3.803000 3.481511 3.811166 4.272392 2.140385 9 C 3.318108 3.057452 2.784002 4.080014 2.571141 10 H 3.704676 3.138388 2.653088 4.012423 2.688677 11 H 2.853825 2.820222 2.390236 3.880035 2.883371 12 C 4.675687 4.547100 4.281901 5.582902 3.912865 13 H 4.779346 4.884968 4.764743 5.953265 4.285482 14 H 5.336729 5.077066 4.897680 6.041435 4.163195 15 H 5.287742 5.141541 4.666168 6.169487 4.718821 16 O 3.371118 2.435144 2.674880 2.721542 1.456173 17 O 3.896792 2.916917 3.292906 2.686708 2.288627 18 O 2.740546 3.056680 3.521546 3.993493 2.414220 19 O 3.380478 3.711452 4.459644 4.399121 2.854883 20 H 4.254291 4.579943 5.238065 5.321710 3.635211 6 7 8 9 10 6 H 0.000000 7 C 2.144139 0.000000 8 H 2.455708 1.095065 0.000000 9 C 3.485392 1.520703 2.152049 0.000000 10 H 3.708085 2.123938 2.557964 1.091013 0.000000 11 H 3.816249 2.138440 3.039928 1.091335 1.753086 12 C 4.674752 2.536995 2.681136 1.522863 2.157275 13 H 4.894734 2.803675 2.981662 2.168286 3.067973 14 H 4.822005 2.804542 2.505348 2.167123 2.506297 15 H 5.583006 3.479704 3.704306 2.163516 2.499867 16 O 2.047892 2.367684 2.508569 3.007675 2.593571 17 O 2.434830 3.538278 3.638355 4.276531 3.819647 18 O 2.631710 1.420961 2.056103 2.346147 3.275584 19 O 2.485993 2.311686 2.466795 3.615202 4.417373 20 H 3.326583 2.785366 2.681935 3.931658 4.798147 11 12 13 14 15 11 H 0.000000 12 C 2.157877 0.000000 13 H 2.520664 1.089207 0.000000 14 H 3.068107 1.091046 1.765800 0.000000 15 H 2.491095 1.089205 1.761810 1.761364 0.000000 16 O 3.569044 4.255650 4.908187 4.251459 4.945539 17 O 4.726455 5.555855 6.186271 5.523935 6.229432 18 O 2.505618 2.973930 2.693203 3.440174 3.923132 19 O 3.895719 4.152502 3.804355 4.360342 5.181635 20 H 4.308122 4.113872 3.607084 4.207543 5.156651 16 17 18 19 20 16 O 0.000000 17 O 1.300478 0.000000 18 O 3.627990 4.645485 0.000000 19 O 4.042343 4.811653 1.424729 0.000000 20 H 4.688919 5.535090 1.869221 0.962533 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 -0.678707 0.938217 2.115474 2 6 0 -1.293812 0.227495 1.565352 3 1 0 -1.123473 -0.770592 1.966886 4 1 0 -2.340768 0.487059 1.706455 5 6 0 -0.942279 0.297020 0.097318 6 1 0 -1.227675 1.259605 -0.323464 7 6 0 0.527432 0.030676 -0.241841 8 1 0 0.622483 -0.001209 -1.332307 9 6 0 1.099124 -1.244134 0.358630 10 1 0 0.377073 -2.043950 0.187616 11 1 0 1.181902 -1.117360 1.439412 12 6 0 2.451155 -1.623262 -0.230765 13 1 0 3.187048 -0.838116 -0.062307 14 1 0 2.374008 -1.792362 -1.305863 15 1 0 2.827188 -2.538894 0.223751 16 8 0 -1.684411 -0.710179 -0.647819 17 8 0 -2.945815 -0.411500 -0.752185 18 8 0 1.332770 1.088274 0.260200 19 8 0 1.037202 2.273575 -0.472981 20 1 0 1.833232 2.369462 -1.005534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546165 1.0984031 0.8749399 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 501.5435686153 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 = 501.5315495702 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p12.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) = -497.862695370 A.U. after 1 cycles NFock= 1 Conv=0.37D-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 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 0.95279107D+02 **** Warning!!: The largest beta MO coefficient is 0.96533380D+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= 6.34D+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= 1.00D+01 3.35D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.75D-01 1.71D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.84D-02 1.41D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-04 1.16D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.16D-06 1.51D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-08 1.37D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.24D-10 1.52D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-12 1.37D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.34D-14 1.12D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.18D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 473 with 63 vectors. Isotropic polarizability for W= 0.000000 83.48 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 -- -19.37323 -19.32883 -19.32412 -19.32199 -10.35718 Alpha occ. eigenvalues -- -10.35451 -10.29874 -10.28628 -10.28326 -1.30823 Alpha occ. eigenvalues -- -1.25231 -1.04096 -0.98958 -0.88964 -0.85645 Alpha occ. eigenvalues -- -0.79029 -0.73379 -0.68402 -0.64316 -0.62611 Alpha occ. eigenvalues -- -0.60940 -0.59452 -0.56912 -0.55109 -0.53405 Alpha occ. eigenvalues -- -0.53022 -0.50267 -0.48719 -0.47430 -0.47034 Alpha occ. eigenvalues -- -0.45126 -0.44029 -0.42270 -0.40202 -0.37623 Alpha occ. eigenvalues -- -0.36510 -0.36286 Alpha virt. eigenvalues -- 0.02668 0.03325 0.03800 0.04375 0.05307 Alpha virt. eigenvalues -- 0.05497 0.05865 0.06188 0.06877 0.07755 Alpha virt. eigenvalues -- 0.08324 0.09601 0.09839 0.10570 0.11339 Alpha virt. eigenvalues -- 0.11731 0.12031 0.12335 0.12917 0.13039 Alpha virt. eigenvalues -- 0.13781 0.13964 0.14321 0.14932 0.15271 Alpha virt. eigenvalues -- 0.15457 0.15972 0.16492 0.16737 0.18244 Alpha virt. eigenvalues -- 0.18708 0.19434 0.19508 0.19845 0.20319 Alpha virt. eigenvalues -- 0.20687 0.21909 0.22101 0.22582 0.23461 Alpha virt. eigenvalues -- 0.23516 0.24029 0.24523 0.24812 0.25433 Alpha virt. eigenvalues -- 0.25839 0.26220 0.26908 0.27480 0.28018 Alpha virt. eigenvalues -- 0.28506 0.29014 0.30281 0.30569 0.31212 Alpha virt. eigenvalues -- 0.31705 0.31867 0.32447 0.32636 0.33311 Alpha virt. eigenvalues -- 0.33470 0.34332 0.35027 0.35218 0.35536 Alpha virt. eigenvalues -- 0.36361 0.36586 0.37047 0.37452 0.37877 Alpha virt. eigenvalues -- 0.38141 0.38737 0.39172 0.39682 0.40268 Alpha virt. eigenvalues -- 0.40461 0.40641 0.41050 0.41998 0.42201 Alpha virt. eigenvalues -- 0.42823 0.43411 0.43801 0.44588 0.45077 Alpha virt. eigenvalues -- 0.45426 0.45840 0.46136 0.46576 0.47094 Alpha virt. eigenvalues -- 0.48011 0.48549 0.48985 0.49170 0.50035 Alpha virt. eigenvalues -- 0.50884 0.51212 0.52004 0.52214 0.52587 Alpha virt. eigenvalues -- 0.53165 0.54274 0.55171 0.55472 0.55915 Alpha virt. eigenvalues -- 0.56620 0.56760 0.57348 0.57947 0.58549 Alpha virt. eigenvalues -- 0.59103 0.60039 0.60571 0.60726 0.61087 Alpha virt. eigenvalues -- 0.61999 0.62570 0.63745 0.64913 0.65567 Alpha virt. eigenvalues -- 0.66070 0.66534 0.67354 0.67918 0.69748 Alpha virt. eigenvalues -- 0.70536 0.71103 0.71704 0.72537 0.73463 Alpha virt. eigenvalues -- 0.73755 0.74643 0.75484 0.76496 0.77010 Alpha virt. eigenvalues -- 0.77209 0.77727 0.78988 0.79147 0.80011 Alpha virt. eigenvalues -- 0.80383 0.81127 0.81371 0.81700 0.82129 Alpha virt. eigenvalues -- 0.83133 0.84128 0.84881 0.85355 0.86103 Alpha virt. eigenvalues -- 0.86877 0.87259 0.87902 0.88832 0.89048 Alpha virt. eigenvalues -- 0.89247 0.89935 0.91066 0.91221 0.91513 Alpha virt. eigenvalues -- 0.92330 0.92726 0.93317 0.94618 0.94904 Alpha virt. eigenvalues -- 0.95080 0.95918 0.96460 0.96935 0.98103 Alpha virt. eigenvalues -- 0.98795 0.99390 1.00047 1.00293 1.00808 Alpha virt. eigenvalues -- 1.02101 1.02658 1.03401 1.03542 1.03753 Alpha virt. eigenvalues -- 1.04561 1.06005 1.06367 1.06586 1.06713 Alpha virt. eigenvalues -- 1.07573 1.08758 1.09020 1.10562 1.11029 Alpha virt. eigenvalues -- 1.11839 1.12240 1.13614 1.13758 1.14074 Alpha virt. eigenvalues -- 1.14630 1.16361 1.16715 1.17163 1.18090 Alpha virt. eigenvalues -- 1.19086 1.19997 1.21047 1.21792 1.22249 Alpha virt. eigenvalues -- 1.22711 1.24022 1.24398 1.26067 1.26225 Alpha virt. eigenvalues -- 1.26694 1.27830 1.28394 1.29073 1.30009 Alpha virt. eigenvalues -- 1.30711 1.31548 1.32581 1.34049 1.34830 Alpha virt. eigenvalues -- 1.35296 1.35904 1.36335 1.37887 1.38264 Alpha virt. eigenvalues -- 1.38877 1.40167 1.40229 1.41031 1.42833 Alpha virt. eigenvalues -- 1.43839 1.44493 1.45036 1.46016 1.46686 Alpha virt. eigenvalues -- 1.47187 1.47507 1.49518 1.49785 1.50756 Alpha virt. eigenvalues -- 1.51577 1.51919 1.52657 1.53816 1.54104 Alpha virt. eigenvalues -- 1.54610 1.54868 1.55667 1.56505 1.57208 Alpha virt. eigenvalues -- 1.57710 1.59082 1.59221 1.60323 1.60498 Alpha virt. eigenvalues -- 1.61123 1.62377 1.63273 1.64076 1.64387 Alpha virt. eigenvalues -- 1.65071 1.65885 1.66278 1.66894 1.67974 Alpha virt. eigenvalues -- 1.68813 1.69521 1.70863 1.71825 1.72296 Alpha virt. eigenvalues -- 1.73219 1.74407 1.75265 1.75566 1.76488 Alpha virt. eigenvalues -- 1.76882 1.78350 1.79007 1.80732 1.81941 Alpha virt. eigenvalues -- 1.82486 1.83198 1.83598 1.84560 1.85247 Alpha virt. eigenvalues -- 1.86550 1.87084 1.88951 1.89886 1.90265 Alpha virt. eigenvalues -- 1.91605 1.93221 1.93485 1.93581 1.94999 Alpha virt. eigenvalues -- 1.95296 1.97124 1.97206 1.98412 1.99513 Alpha virt. eigenvalues -- 1.99989 2.02924 2.03412 2.03905 2.05794 Alpha virt. eigenvalues -- 2.07436 2.08041 2.08935 2.10343 2.10909 Alpha virt. eigenvalues -- 2.11464 2.13184 2.13560 2.14484 2.15227 Alpha virt. eigenvalues -- 2.16017 2.16538 2.17370 2.18350 2.18668 Alpha virt. eigenvalues -- 2.19499 2.20536 2.21180 2.23256 2.24891 Alpha virt. eigenvalues -- 2.25685 2.26366 2.27014 2.29175 2.30286 Alpha virt. eigenvalues -- 2.31420 2.32214 2.33966 2.36135 2.36336 Alpha virt. eigenvalues -- 2.36933 2.37610 2.38570 2.40031 2.41427 Alpha virt. eigenvalues -- 2.42633 2.43494 2.44493 2.45313 2.47215 Alpha virt. eigenvalues -- 2.49000 2.50874 2.51229 2.54181 2.55573 Alpha virt. eigenvalues -- 2.56665 2.56952 2.59407 2.62018 2.64089 Alpha virt. eigenvalues -- 2.65751 2.67016 2.68960 2.71006 2.72513 Alpha virt. eigenvalues -- 2.73766 2.76797 2.77784 2.78928 2.79093 Alpha virt. eigenvalues -- 2.82129 2.83986 2.85612 2.87104 2.90221 Alpha virt. eigenvalues -- 2.93355 2.94934 2.96080 2.97564 2.99014 Alpha virt. eigenvalues -- 3.01958 3.04114 3.06241 3.08481 3.09770 Alpha virt. eigenvalues -- 3.12387 3.14347 3.16752 3.18729 3.20778 Alpha virt. eigenvalues -- 3.21353 3.23111 3.25047 3.26328 3.27007 Alpha virt. eigenvalues -- 3.30062 3.32833 3.33250 3.34615 3.37243 Alpha virt. eigenvalues -- 3.38567 3.39027 3.40326 3.41898 3.43134 Alpha virt. eigenvalues -- 3.44339 3.45264 3.45931 3.47646 3.49120 Alpha virt. eigenvalues -- 3.49262 3.50820 3.52494 3.53258 3.54940 Alpha virt. eigenvalues -- 3.56545 3.57592 3.58718 3.59730 3.61289 Alpha virt. eigenvalues -- 3.62225 3.63678 3.65157 3.66978 3.69246 Alpha virt. eigenvalues -- 3.69938 3.70716 3.71672 3.72449 3.73999 Alpha virt. eigenvalues -- 3.74529 3.75818 3.77926 3.78569 3.79234 Alpha virt. eigenvalues -- 3.81371 3.81485 3.82761 3.82954 3.85754 Alpha virt. eigenvalues -- 3.87559 3.88281 3.90276 3.90775 3.93943 Alpha virt. eigenvalues -- 3.96182 3.98063 3.99296 4.00065 4.00725 Alpha virt. eigenvalues -- 4.02509 4.03801 4.05171 4.06657 4.07886 Alpha virt. eigenvalues -- 4.08118 4.09120 4.09427 4.10890 4.12518 Alpha virt. eigenvalues -- 4.14416 4.16256 4.16891 4.19520 4.20229 Alpha virt. eigenvalues -- 4.22306 4.23129 4.24346 4.25861 4.27353 Alpha virt. eigenvalues -- 4.30382 4.31695 4.33125 4.33927 4.35110 Alpha virt. eigenvalues -- 4.37779 4.38442 4.40568 4.41889 4.42735 Alpha virt. eigenvalues -- 4.43466 4.45157 4.46893 4.48728 4.49298 Alpha virt. eigenvalues -- 4.51268 4.52911 4.53937 4.55483 4.56379 Alpha virt. eigenvalues -- 4.58305 4.59049 4.61107 4.62516 4.63046 Alpha virt. eigenvalues -- 4.64715 4.65748 4.67215 4.68774 4.71856 Alpha virt. eigenvalues -- 4.73138 4.74541 4.74664 4.76409 4.80921 Alpha virt. eigenvalues -- 4.82442 4.83521 4.84429 4.89343 4.90596 Alpha virt. eigenvalues -- 4.91793 4.92938 4.95076 4.97419 4.98116 Alpha virt. eigenvalues -- 4.98813 4.99446 5.01260 5.03339 5.04165 Alpha virt. eigenvalues -- 5.05571 5.09061 5.09432 5.10407 5.12750 Alpha virt. eigenvalues -- 5.14951 5.16036 5.16241 5.18663 5.19854 Alpha virt. eigenvalues -- 5.21197 5.22152 5.23798 5.25732 5.26806 Alpha virt. eigenvalues -- 5.27781 5.30335 5.32978 5.35458 5.37290 Alpha virt. eigenvalues -- 5.40628 5.41417 5.43158 5.45942 5.46924 Alpha virt. eigenvalues -- 5.51266 5.54215 5.56923 5.58415 5.59364 Alpha virt. eigenvalues -- 5.63489 5.64706 5.69225 5.70359 5.73548 Alpha virt. eigenvalues -- 5.76575 5.77907 5.79086 5.86732 5.87954 Alpha virt. eigenvalues -- 5.93086 5.95202 5.96890 5.97577 5.99198 Alpha virt. eigenvalues -- 6.00517 6.02206 6.06070 6.08993 6.11622 Alpha virt. eigenvalues -- 6.16109 6.19727 6.23541 6.24636 6.27385 Alpha virt. eigenvalues -- 6.29394 6.30236 6.34023 6.42480 6.45111 Alpha virt. eigenvalues -- 6.45633 6.47084 6.49371 6.51583 6.52342 Alpha virt. eigenvalues -- 6.56555 6.58422 6.59487 6.63315 6.64135 Alpha virt. eigenvalues -- 6.66446 6.68669 6.71622 6.72441 6.76938 Alpha virt. eigenvalues -- 6.77319 6.79659 6.81629 6.89304 6.91444 Alpha virt. eigenvalues -- 6.93156 6.95286 6.96940 7.02304 7.02737 Alpha virt. eigenvalues -- 7.05286 7.09677 7.10885 7.18728 7.20174 Alpha virt. eigenvalues -- 7.22526 7.26743 7.27992 7.30464 7.32807 Alpha virt. eigenvalues -- 7.41190 7.48161 7.49120 7.61385 7.71552 Alpha virt. eigenvalues -- 7.81139 7.83218 7.96205 8.22113 8.32582 Alpha virt. eigenvalues -- 8.36871 13.48093 15.21048 15.25682 15.64247 Alpha virt. eigenvalues -- 17.42508 17.61383 18.04309 18.27503 18.87064 Beta occ. eigenvalues -- -19.36439 -19.32884 -19.32411 -19.30511 -10.35716 Beta occ. eigenvalues -- -10.35484 -10.29873 -10.28603 -10.28326 -1.27991 Beta occ. eigenvalues -- -1.25225 -1.03996 -0.96312 -0.88636 -0.84525 Beta occ. eigenvalues -- -0.78819 -0.73019 -0.68128 -0.64103 -0.61685 Beta occ. eigenvalues -- -0.59842 -0.56993 -0.55330 -0.54606 -0.53098 Beta occ. eigenvalues -- -0.52081 -0.49251 -0.47990 -0.47247 -0.45273 Beta occ. eigenvalues -- -0.45052 -0.43954 -0.41745 -0.40137 -0.37317 Beta occ. eigenvalues -- -0.34709 Beta virt. eigenvalues -- -0.03100 0.02672 0.03334 0.03842 0.04390 Beta virt. eigenvalues -- 0.05321 0.05543 0.05906 0.06227 0.06870 Beta virt. eigenvalues -- 0.07787 0.08351 0.09610 0.09861 0.10657 Beta virt. eigenvalues -- 0.11384 0.11812 0.12063 0.12387 0.13047 Beta virt. eigenvalues -- 0.13082 0.13878 0.13989 0.14437 0.15024 Beta virt. eigenvalues -- 0.15308 0.15482 0.16148 0.16560 0.16755 Beta virt. eigenvalues -- 0.18273 0.18817 0.19495 0.19531 0.19891 Beta virt. eigenvalues -- 0.20446 0.20958 0.21952 0.22189 0.22825 Beta virt. eigenvalues -- 0.23566 0.23655 0.24105 0.24648 0.25017 Beta virt. eigenvalues -- 0.25549 0.25893 0.26495 0.26920 0.27577 Beta virt. eigenvalues -- 0.28114 0.28710 0.29050 0.30401 0.30630 Beta virt. eigenvalues -- 0.31296 0.31746 0.32077 0.32489 0.32690 Beta virt. eigenvalues -- 0.33443 0.33567 0.34459 0.35043 0.35270 Beta virt. eigenvalues -- 0.35566 0.36366 0.36630 0.37072 0.37462 Beta virt. eigenvalues -- 0.37947 0.38170 0.38737 0.39220 0.39692 Beta virt. eigenvalues -- 0.40294 0.40469 0.40681 0.41088 0.42046 Beta virt. eigenvalues -- 0.42224 0.42841 0.43448 0.43823 0.44621 Beta virt. eigenvalues -- 0.45098 0.45450 0.45868 0.46190 0.46619 Beta virt. eigenvalues -- 0.47135 0.48081 0.48581 0.49008 0.49195 Beta virt. eigenvalues -- 0.50069 0.50904 0.51230 0.52028 0.52240 Beta virt. eigenvalues -- 0.52613 0.53175 0.54308 0.55183 0.55522 Beta virt. eigenvalues -- 0.55931 0.56663 0.56811 0.57362 0.57993 Beta virt. eigenvalues -- 0.58562 0.59114 0.60104 0.60652 0.60776 Beta virt. eigenvalues -- 0.61100 0.62073 0.62608 0.63791 0.64946 Beta virt. eigenvalues -- 0.65690 0.66109 0.66556 0.67410 0.68045 Beta virt. eigenvalues -- 0.69896 0.70613 0.71179 0.71781 0.72621 Beta virt. eigenvalues -- 0.73503 0.73835 0.74681 0.75533 0.76539 Beta virt. eigenvalues -- 0.77046 0.77508 0.77748 0.79041 0.79276 Beta virt. eigenvalues -- 0.80104 0.80858 0.81244 0.81514 0.81727 Beta virt. eigenvalues -- 0.82204 0.83186 0.84212 0.84899 0.85483 Beta virt. eigenvalues -- 0.86158 0.86981 0.87343 0.87996 0.88954 Beta virt. eigenvalues -- 0.89121 0.89359 0.90027 0.91096 0.91257 Beta virt. eigenvalues -- 0.91591 0.92418 0.92761 0.93364 0.94684 Beta virt. eigenvalues -- 0.94931 0.95132 0.96025 0.96537 0.97038 Beta virt. eigenvalues -- 0.98166 0.98826 0.99542 1.00133 1.00391 Beta virt. eigenvalues -- 1.00828 1.02204 1.02687 1.03481 1.03643 Beta virt. eigenvalues -- 1.03846 1.04585 1.06068 1.06414 1.06674 Beta virt. eigenvalues -- 1.06774 1.07648 1.08812 1.09063 1.10578 Beta virt. eigenvalues -- 1.11079 1.11865 1.12263 1.13659 1.13798 Beta virt. eigenvalues -- 1.14102 1.14648 1.16468 1.16769 1.17191 Beta virt. eigenvalues -- 1.18159 1.19110 1.20088 1.21083 1.21882 Beta virt. eigenvalues -- 1.22390 1.22804 1.24058 1.24423 1.26168 Beta virt. eigenvalues -- 1.26277 1.26721 1.27897 1.28435 1.29100 Beta virt. eigenvalues -- 1.30057 1.30749 1.31606 1.32659 1.34106 Beta virt. eigenvalues -- 1.34895 1.35352 1.35928 1.36363 1.38143 Beta virt. eigenvalues -- 1.38429 1.38969 1.40254 1.40518 1.41092 Beta virt. eigenvalues -- 1.42947 1.43855 1.44620 1.45189 1.46168 Beta virt. eigenvalues -- 1.46716 1.47303 1.47644 1.49584 1.49871 Beta virt. eigenvalues -- 1.50808 1.51619 1.51952 1.52693 1.53983 Beta virt. eigenvalues -- 1.54177 1.54721 1.54956 1.55712 1.56609 Beta virt. eigenvalues -- 1.57273 1.57758 1.59133 1.59316 1.60370 Beta virt. eigenvalues -- 1.60566 1.61172 1.62424 1.63311 1.64180 Beta virt. eigenvalues -- 1.64499 1.65174 1.65938 1.66334 1.66940 Beta virt. eigenvalues -- 1.68107 1.68856 1.69612 1.70939 1.71911 Beta virt. eigenvalues -- 1.72375 1.73282 1.74483 1.75303 1.75659 Beta virt. eigenvalues -- 1.76517 1.76929 1.78409 1.79147 1.80770 Beta virt. eigenvalues -- 1.82026 1.82535 1.83258 1.83643 1.84652 Beta virt. eigenvalues -- 1.85320 1.86601 1.87216 1.89060 1.89953 Beta virt. eigenvalues -- 1.90376 1.91733 1.93263 1.93595 1.93797 Beta virt. eigenvalues -- 1.95055 1.95393 1.97291 1.97407 1.98523 Beta virt. eigenvalues -- 1.99747 2.00066 2.03060 2.03744 2.04048 Beta virt. eigenvalues -- 2.05921 2.07621 2.08286 2.09146 2.10627 Beta virt. eigenvalues -- 2.11004 2.11784 2.13715 2.14134 2.14706 Beta virt. eigenvalues -- 2.16197 2.16338 2.16860 2.17802 2.18683 Beta virt. eigenvalues -- 2.18887 2.19801 2.20749 2.21843 2.23482 Beta virt. eigenvalues -- 2.25223 2.25952 2.26622 2.27370 2.29466 Beta virt. eigenvalues -- 2.30516 2.31574 2.32555 2.34245 2.36301 Beta virt. eigenvalues -- 2.36458 2.37224 2.37850 2.38714 2.40230 Beta virt. eigenvalues -- 2.41492 2.42907 2.43738 2.44720 2.45532 Beta virt. eigenvalues -- 2.47674 2.49255 2.51157 2.51358 2.54373 Beta virt. eigenvalues -- 2.55813 2.56771 2.57310 2.59561 2.62245 Beta virt. eigenvalues -- 2.64339 2.65919 2.67113 2.69421 2.71073 Beta virt. eigenvalues -- 2.72803 2.74195 2.76973 2.78011 2.79000 Beta virt. eigenvalues -- 2.79203 2.82261 2.84283 2.85830 2.87459 Beta virt. eigenvalues -- 2.90366 2.93580 2.95205 2.96263 2.97822 Beta virt. eigenvalues -- 2.99159 3.02254 3.04394 3.06369 3.08578 Beta virt. eigenvalues -- 3.10127 3.12651 3.14421 3.16901 3.19132 Beta virt. eigenvalues -- 3.20986 3.21498 3.23211 3.25379 3.26425 Beta virt. eigenvalues -- 3.27679 3.30356 3.33157 3.33513 3.34711 Beta virt. eigenvalues -- 3.37326 3.38752 3.39296 3.40561 3.42045 Beta virt. eigenvalues -- 3.43258 3.44371 3.45367 3.46106 3.47750 Beta virt. eigenvalues -- 3.49215 3.49357 3.50915 3.52512 3.53324 Beta virt. eigenvalues -- 3.55001 3.56644 3.57646 3.58743 3.59782 Beta virt. eigenvalues -- 3.61387 3.62263 3.63859 3.65208 3.67035 Beta virt. eigenvalues -- 3.69312 3.69986 3.70800 3.71694 3.72514 Beta virt. eigenvalues -- 3.74031 3.74590 3.75889 3.77967 3.78643 Beta virt. eigenvalues -- 3.79256 3.81418 3.81530 3.82862 3.83044 Beta virt. eigenvalues -- 3.85860 3.87629 3.88324 3.90339 3.90831 Beta virt. eigenvalues -- 3.94182 3.96214 3.98104 3.99381 4.00237 Beta virt. eigenvalues -- 4.00778 4.02548 4.03862 4.05253 4.06739 Beta virt. eigenvalues -- 4.07968 4.08183 4.09205 4.09518 4.11132 Beta virt. eigenvalues -- 4.12559 4.14486 4.16318 4.16941 4.19624 Beta virt. eigenvalues -- 4.20395 4.22432 4.23255 4.24409 4.25972 Beta virt. eigenvalues -- 4.27495 4.30419 4.31911 4.33539 4.34190 Beta virt. eigenvalues -- 4.35218 4.38191 4.39166 4.40643 4.42517 Beta virt. eigenvalues -- 4.42835 4.43940 4.45239 4.46940 4.49046 Beta virt. eigenvalues -- 4.49678 4.51535 4.53013 4.54001 4.55629 Beta virt. eigenvalues -- 4.56521 4.58335 4.59797 4.61368 4.62554 Beta virt. eigenvalues -- 4.63498 4.64972 4.66145 4.67381 4.68878 Beta virt. eigenvalues -- 4.72492 4.73565 4.74626 4.74711 4.76630 Beta virt. eigenvalues -- 4.81168 4.82847 4.83748 4.84759 4.89492 Beta virt. eigenvalues -- 4.90706 4.91889 4.93306 4.95119 4.97434 Beta virt. eigenvalues -- 4.98166 4.98942 4.99488 5.01319 5.03457 Beta virt. eigenvalues -- 5.04261 5.05763 5.09184 5.09475 5.10436 Beta virt. eigenvalues -- 5.12791 5.15062 5.16083 5.16302 5.18734 Beta virt. eigenvalues -- 5.19893 5.21228 5.22215 5.23832 5.25779 Beta virt. eigenvalues -- 5.26852 5.27834 5.30367 5.33059 5.35506 Beta virt. eigenvalues -- 5.37319 5.40757 5.41469 5.43194 5.45962 Beta virt. eigenvalues -- 5.46972 5.51330 5.54248 5.56962 5.58446 Beta virt. eigenvalues -- 5.59623 5.63581 5.64799 5.69313 5.70453 Beta virt. eigenvalues -- 5.73662 5.76691 5.78457 5.79405 5.86874 Beta virt. eigenvalues -- 5.88041 5.93162 5.95254 5.97160 5.98761 Beta virt. eigenvalues -- 6.00002 6.00662 6.02880 6.06292 6.10158 Beta virt. eigenvalues -- 6.11727 6.16416 6.22836 6.25655 6.27452 Beta virt. eigenvalues -- 6.28687 6.30319 6.30913 6.34279 6.43603 Beta virt. eigenvalues -- 6.45753 6.47008 6.47547 6.49617 6.51799 Beta virt. eigenvalues -- 6.53934 6.56947 6.58632 6.61124 6.64455 Beta virt. eigenvalues -- 6.65452 6.67135 6.68850 6.72416 6.73277 Beta virt. eigenvalues -- 6.77576 6.80549 6.83006 6.85167 6.89385 Beta virt. eigenvalues -- 6.91936 6.94092 6.95449 7.01511 7.02571 Beta virt. eigenvalues -- 7.02850 7.07042 7.10352 7.11040 7.20466 Beta virt. eigenvalues -- 7.21816 7.24547 7.27065 7.29031 7.32463 Beta virt. eigenvalues -- 7.33595 7.42316 7.48326 7.52076 7.61412 Beta virt. eigenvalues -- 7.71587 7.82063 7.83269 7.97432 8.22120 Beta virt. eigenvalues -- 8.33604 8.36879 13.50965 15.22381 15.25771 Beta virt. eigenvalues -- 15.64266 17.42510 17.61384 18.04314 18.27518 Beta virt. eigenvalues -- 18.87067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.337521 0.356834 -0.004297 -0.004855 0.046391 0.000412 2 C 0.356834 6.292990 0.375911 0.493439 -0.275454 -0.263981 3 H -0.004297 0.375911 0.455463 -0.030135 -0.081196 -0.012955 4 H -0.004855 0.493439 -0.030135 0.463718 -0.061303 -0.069884 5 C 0.046391 -0.275454 -0.081196 -0.061303 6.080089 0.465277 6 H 0.000412 -0.263981 -0.012955 -0.069884 0.465277 0.829138 7 C -0.044212 0.061314 0.011919 0.004192 -0.293494 -0.170945 8 H -0.002364 0.054607 0.008841 0.004535 -0.198119 -0.118822 9 C 0.005154 -0.081786 -0.011699 -0.003907 0.079843 0.054150 10 H -0.001313 -0.019490 -0.007977 -0.000819 0.009306 0.010624 11 H -0.010658 -0.033243 -0.014707 0.002967 -0.009398 0.003836 12 C 0.001295 -0.006979 -0.002168 -0.000746 -0.003846 0.003291 13 H 0.000090 0.001995 0.000309 0.000021 0.001996 -0.000231 14 H 0.000186 0.000168 -0.000269 0.000107 0.008153 0.000845 15 H -0.000035 -0.001911 -0.000298 -0.000152 0.000708 0.000462 16 O -0.000314 0.096641 0.034794 0.004104 -0.079385 -0.073161 17 O 0.001929 0.003663 -0.000600 -0.009011 -0.151816 0.090333 18 O 0.016384 -0.004941 0.000435 0.006415 0.002038 -0.013965 19 O 0.009516 0.005007 -0.000104 -0.000721 0.057291 -0.015894 20 H -0.000177 -0.000862 0.000132 -0.000469 -0.001571 0.001005 7 8 9 10 11 12 1 H -0.044212 -0.002364 0.005154 -0.001313 -0.010658 0.001295 2 C 0.061314 0.054607 -0.081786 -0.019490 -0.033243 -0.006979 3 H 0.011919 0.008841 -0.011699 -0.007977 -0.014707 -0.002168 4 H 0.004192 0.004535 -0.003907 -0.000819 0.002967 -0.000746 5 C -0.293494 -0.198119 0.079843 0.009306 -0.009398 -0.003846 6 H -0.170945 -0.118822 0.054150 0.010624 0.003836 0.003291 7 C 5.892375 0.403764 -0.190616 -0.067578 -0.045086 0.049778 8 H 0.403764 0.749674 -0.166152 -0.002848 0.009438 -0.023774 9 C -0.190616 -0.166152 6.030461 0.409344 0.418810 -0.108461 10 H -0.067578 -0.002848 0.409344 0.417578 -0.009840 -0.052504 11 H -0.045086 0.009438 0.418810 -0.009840 0.549044 -0.055728 12 C 0.049778 -0.023774 -0.108461 -0.052504 -0.055728 6.048907 13 H -0.010180 -0.002290 0.010636 0.003657 -0.019374 0.378345 14 H -0.001358 -0.021572 0.005972 -0.006695 -0.004925 0.398783 15 H -0.004860 -0.004456 -0.043723 -0.010574 0.002712 0.441383 16 O 0.015720 -0.004213 -0.018997 -0.019600 -0.010759 0.002665 17 O -0.018531 -0.015865 -0.001151 0.005154 0.001198 0.000266 18 O -0.123123 -0.074403 0.079438 -0.004906 0.010456 -0.011703 19 O -0.167455 0.000624 -0.004004 -0.001731 -0.005488 -0.000370 20 H 0.013382 0.022235 -0.008377 -0.000271 -0.001407 -0.001381 13 14 15 16 17 18 1 H 0.000090 0.000186 -0.000035 -0.000314 0.001929 0.016384 2 C 0.001995 0.000168 -0.001911 0.096641 0.003663 -0.004941 3 H 0.000309 -0.000269 -0.000298 0.034794 -0.000600 0.000435 4 H 0.000021 0.000107 -0.000152 0.004104 -0.009011 0.006415 5 C 0.001996 0.008153 0.000708 -0.079385 -0.151816 0.002038 6 H -0.000231 0.000845 0.000462 -0.073161 0.090333 -0.013965 7 C -0.010180 -0.001358 -0.004860 0.015720 -0.018531 -0.123123 8 H -0.002290 -0.021572 -0.004456 -0.004213 -0.015865 -0.074403 9 C 0.010636 0.005972 -0.043723 -0.018997 -0.001151 0.079438 10 H 0.003657 -0.006695 -0.010574 -0.019600 0.005154 -0.004906 11 H -0.019374 -0.004925 0.002712 -0.010759 0.001198 0.010456 12 C 0.378345 0.398783 0.441383 0.002665 0.000266 -0.011703 13 H 0.364314 0.008847 -0.018217 0.000601 -0.000044 -0.008626 14 H 0.008847 0.366617 0.002423 -0.000348 0.000393 -0.005373 15 H -0.018217 0.002423 0.383007 -0.000291 -0.000024 0.003761 16 O 0.000601 -0.000348 -0.000291 8.548619 -0.293884 0.014775 17 O -0.000044 0.000393 -0.000024 -0.293884 8.813984 -0.002612 18 O -0.008626 -0.005373 0.003761 0.014775 -0.002612 8.796437 19 O 0.000002 0.000256 0.000028 0.002304 0.001569 -0.182790 20 H -0.000514 -0.000501 0.000054 -0.001723 -0.000301 0.021155 19 20 1 H 0.009516 -0.000177 2 C 0.005007 -0.000862 3 H -0.000104 0.000132 4 H -0.000721 -0.000469 5 C 0.057291 -0.001571 6 H -0.015894 0.001005 7 C -0.167455 0.013382 8 H 0.000624 0.022235 9 C -0.004004 -0.008377 10 H -0.001731 -0.000271 11 H -0.005488 -0.001407 12 C -0.000370 -0.001381 13 H 0.000002 -0.000514 14 H 0.000256 -0.000501 15 H 0.000028 0.000054 16 O 0.002304 -0.001723 17 O 0.001569 -0.000301 18 O -0.182790 0.021155 19 O 8.453980 0.170704 20 H 0.170704 0.623519 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004100 0.009457 0.000373 0.004919 -0.008921 -0.006973 2 C 0.009457 -0.030072 -0.007841 -0.009514 0.037112 0.013003 3 H 0.000373 -0.007841 0.008701 -0.007915 0.006724 0.009462 4 H 0.004919 -0.009514 -0.007915 0.001741 0.006188 -0.008926 5 C -0.008921 0.037112 0.006724 0.006188 0.074020 0.053315 6 H -0.006973 0.013003 0.009462 -0.008926 0.053315 0.102085 7 C 0.004730 -0.002570 -0.009651 0.007396 -0.081511 -0.089327 8 H 0.001811 -0.005807 -0.003120 0.001153 -0.093475 -0.035427 9 C -0.001467 0.016054 0.004723 0.001461 -0.006470 -0.005425 10 H -0.000245 0.002216 0.001481 -0.000171 0.000935 0.000911 11 H 0.000507 -0.000404 -0.001698 0.000224 -0.001226 -0.000747 12 C -0.000277 0.002030 0.000304 0.000254 0.002683 -0.000145 13 H -0.000048 0.000212 0.000016 0.000042 0.001140 0.000053 14 H -0.000105 0.000404 0.000070 0.000068 0.003601 0.000456 15 H 0.000014 0.000157 0.000091 -0.000010 -0.000303 -0.000043 16 O 0.000434 -0.015980 0.007059 -0.010132 -0.011051 -0.033659 17 O 0.000801 -0.000011 -0.007374 0.010312 -0.002744 0.014156 18 O 0.000041 -0.001000 -0.000367 0.000091 -0.004311 -0.001248 19 O -0.000154 0.000546 0.000301 -0.000129 0.005310 0.002122 20 H 0.000026 0.000009 0.000013 -0.000028 -0.001456 -0.000367 7 8 9 10 11 12 1 H 0.004730 0.001811 -0.001467 -0.000245 0.000507 -0.000277 2 C -0.002570 -0.005807 0.016054 0.002216 -0.000404 0.002030 3 H -0.009651 -0.003120 0.004723 0.001481 -0.001698 0.000304 4 H 0.007396 0.001153 0.001461 -0.000171 0.000224 0.000254 5 C -0.081511 -0.093475 -0.006470 0.000935 -0.001226 0.002683 6 H -0.089327 -0.035427 -0.005425 0.000911 -0.000747 -0.000145 7 C 0.097425 0.033569 0.017352 0.002845 0.000276 0.005175 8 H 0.033569 0.086283 0.009421 -0.003807 0.001623 -0.001839 9 C 0.017352 0.009421 -0.027485 -0.006864 -0.000092 -0.003835 10 H 0.002845 -0.003807 -0.006864 -0.001683 -0.001330 0.002737 11 H 0.000276 0.001623 -0.000092 -0.001330 0.000201 0.002643 12 C 0.005175 -0.001839 -0.003835 0.002737 0.002643 -0.006079 13 H -0.001070 -0.002264 0.000393 0.000123 -0.000004 -0.000284 14 H -0.003835 -0.007998 0.001269 0.001100 -0.000250 -0.001398 15 H 0.002991 0.000696 -0.002120 -0.000072 0.000085 -0.000653 16 O 0.023551 0.027957 0.001189 0.002861 -0.000307 -0.001647 17 O -0.007201 -0.004928 -0.000211 -0.000613 0.000315 0.000193 18 O 0.000407 0.002170 0.003425 0.000322 0.000268 -0.000461 19 O -0.003189 -0.003600 -0.000278 0.000024 -0.000153 0.000120 20 H 0.000453 0.001276 -0.000200 -0.000016 -0.000021 -0.000013 13 14 15 16 17 18 1 H -0.000048 -0.000105 0.000014 0.000434 0.000801 0.000041 2 C 0.000212 0.000404 0.000157 -0.015980 -0.000011 -0.001000 3 H 0.000016 0.000070 0.000091 0.007059 -0.007374 -0.000367 4 H 0.000042 0.000068 -0.000010 -0.010132 0.010312 0.000091 5 C 0.001140 0.003601 -0.000303 -0.011051 -0.002744 -0.004311 6 H 0.000053 0.000456 -0.000043 -0.033659 0.014156 -0.001248 7 C -0.001070 -0.003835 0.002991 0.023551 -0.007201 0.000407 8 H -0.002264 -0.007998 0.000696 0.027957 -0.004928 0.002170 9 C 0.000393 0.001269 -0.002120 0.001189 -0.000211 0.003425 10 H 0.000123 0.001100 -0.000072 0.002861 -0.000613 0.000322 11 H -0.000004 -0.000250 0.000085 -0.000307 0.000315 0.000268 12 C -0.000284 -0.001398 -0.000653 -0.001647 0.000193 -0.000461 13 H 0.000805 0.001252 -0.000378 -0.000215 -0.000008 0.000172 14 H 0.001252 0.006711 -0.001205 -0.000650 0.000022 0.000141 15 H -0.000378 -0.001205 0.000909 -0.000007 0.000003 -0.000049 16 O -0.000215 -0.000650 -0.000007 0.459139 -0.165771 0.001114 17 O -0.000008 0.000022 0.000003 -0.165771 0.877364 -0.000199 18 O 0.000172 0.000141 -0.000049 0.001114 -0.000199 -0.000901 19 O 0.000183 0.000229 -0.000031 -0.001084 0.000167 -0.000134 20 H -0.000029 -0.000023 -0.000001 0.000132 -0.000005 0.000200 19 20 1 H -0.000154 0.000026 2 C 0.000546 0.000009 3 H 0.000301 0.000013 4 H -0.000129 -0.000028 5 C 0.005310 -0.001456 6 H 0.002122 -0.000367 7 C -0.003189 0.000453 8 H -0.003600 0.001276 9 C -0.000278 -0.000200 10 H 0.000024 -0.000016 11 H -0.000153 -0.000021 12 C 0.000120 -0.000013 13 H 0.000183 -0.000029 14 H 0.000229 -0.000023 15 H -0.000031 -0.000001 16 O -0.001084 0.000132 17 O 0.000167 -0.000005 18 O -0.000134 0.000200 19 O 0.000447 -0.000098 20 H -0.000098 0.000081 Mulliken charges and spin densities: 1 2 1 H 0.292514 0.000823 2 C -1.053924 0.008003 3 H 0.278600 0.001352 4 H 0.202502 -0.002975 5 C 0.404489 -0.020439 6 H 0.280464 0.013276 7 C 0.684993 -0.002185 8 H 0.381161 0.003694 9 C -0.454935 0.000840 10 H 0.350481 0.000753 11 H 0.222152 -0.000090 12 C -1.057056 -0.000491 13 H 0.288665 0.000089 14 H 0.248290 -0.000139 15 H 0.250006 0.000072 16 O -0.217548 0.282935 17 O -0.424648 0.714271 18 O -0.518851 -0.000321 19 O -0.322724 0.000599 20 H 0.165368 -0.000067 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.280308 0.007202 5 C 0.684954 -0.007163 7 C 1.066154 0.001509 9 C 0.117699 0.001503 12 C -0.270095 -0.000468 16 O -0.217548 0.282935 17 O -0.424648 0.714271 18 O -0.518851 -0.000321 19 O -0.157356 0.000532 APT charges: 1 1 H 0.032916 2 C -0.036259 3 H 0.008879 4 H 0.015003 5 C 0.359331 6 H -0.015577 7 C 0.421546 8 H -0.048486 9 C 0.042616 10 H -0.003628 11 H -0.009946 12 C 0.064232 13 H -0.003785 14 H -0.017159 15 H -0.020139 16 O -0.324694 17 O -0.095117 18 O -0.313477 19 O -0.303019 20 H 0.246764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.020540 5 C 0.343754 7 C 0.373059 9 C 0.029042 12 C 0.023148 16 O -0.324694 17 O -0.095117 18 O -0.313477 19 O -0.056255 Electronic spatial extent (au): = 1425.2533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8326 Y= 0.0135 Z= 0.1124 Tot= 2.8349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5106 YY= -54.6542 ZZ= -52.8237 XY= -1.1808 XZ= -6.3487 YZ= -3.8564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8478 YY= 1.0086 ZZ= 2.8391 XY= -1.1808 XZ= -6.3487 YZ= -3.8564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.8060 YYY= 7.5882 ZZZ= -6.7981 XYY= 6.5242 XXY= 16.0247 XXZ= 1.2400 XZZ= 1.8404 YZZ= 6.9254 YYZ= -6.7260 XYZ= -5.3737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1051.7240 YYYY= -512.8556 ZZZZ= -252.7225 XXXY= 30.4603 XXXZ= -26.6067 YYYX= 38.1199 YYYZ= -22.3073 ZZZX= 4.0961 ZZZY= -5.2944 XXYY= -232.0976 XXZZ= -206.6209 YYZZ= -120.0103 XXYZ= -23.1464 YYXZ= -13.4326 ZZXY= 12.3442 N-N= 5.015315495702D+02 E-N=-2.169903619405D+03 KE= 4.950174106790D+02 Exact polarizability: 93.563 -1.275 82.270 0.178 -1.480 74.614 Approx polarizability: 91.565 -0.265 87.422 2.180 -2.287 82.319 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.09697 -0.39143 -0.36591 2 C(13) 0.00572 6.42896 2.29401 2.14447 3 H(1) -0.00023 -1.01878 -0.36353 -0.33983 4 H(1) -0.00015 -0.68059 -0.24285 -0.22702 5 C(13) -0.00984 -11.06466 -3.94815 -3.69077 6 H(1) 0.00304 13.59259 4.85017 4.53400 7 C(13) 0.00095 1.06986 0.38175 0.35687 8 H(1) -0.00002 -0.07448 -0.02658 -0.02484 9 C(13) 0.00000 0.00106 0.00038 0.00035 10 H(1) 0.00008 0.34406 0.12277 0.11477 11 H(1) 0.00000 0.00555 0.00198 0.00185 12 C(13) 0.00006 0.06464 0.02307 0.02156 13 H(1) 0.00002 0.08539 0.03047 0.02848 14 H(1) 0.00001 0.02294 0.00819 0.00765 15 H(1) 0.00000 -0.01237 -0.00442 -0.00413 16 O(17) 0.03962 -24.01880 -8.57051 -8.01181 17 O(17) 0.03950 -23.94668 -8.54477 -7.98775 18 O(17) -0.00018 0.10708 0.03821 0.03572 19 O(17) 0.00063 -0.37904 -0.13525 -0.12643 20 H(1) 0.00001 0.04698 0.01677 0.01567 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000606 -0.001422 0.002027 2 Atom -0.007777 -0.013305 0.021082 3 Atom -0.003198 -0.004364 0.007562 4 Atom -0.004655 -0.004616 0.009270 5 Atom 0.004159 -0.002442 -0.001717 6 Atom -0.000160 0.009238 -0.009078 7 Atom 0.009385 -0.004673 -0.004712 8 Atom 0.008837 -0.004555 -0.004282 9 Atom 0.005148 -0.002925 -0.002224 10 Atom 0.004959 -0.001445 -0.003514 11 Atom 0.002318 -0.001940 -0.000379 12 Atom 0.002315 -0.001101 -0.001214 13 Atom 0.001602 -0.000811 -0.000791 14 Atom 0.002087 -0.000974 -0.001113 15 Atom 0.001236 -0.000491 -0.000745 16 Atom -0.741774 -0.215603 0.957378 17 Atom -1.371455 -0.446475 1.817930 18 Atom -0.000783 0.000280 0.000503 19 Atom 0.001289 0.000506 -0.001795 20 Atom 0.001082 -0.000036 -0.001045 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002469 0.003130 0.003418 2 Atom -0.000052 -0.005292 0.009924 3 Atom -0.000461 0.005216 -0.001556 4 Atom 0.000391 0.002494 0.007698 5 Atom 0.009641 0.007728 0.009535 6 Atom 0.011888 0.003185 0.005792 7 Atom 0.003458 0.004183 -0.000007 8 Atom 0.003000 -0.002888 -0.000632 9 Atom -0.001163 0.002621 -0.000302 10 Atom -0.005242 0.002859 -0.001785 11 Atom -0.000682 0.002544 -0.000363 12 Atom -0.000766 0.000293 -0.000082 13 Atom -0.000117 0.000274 -0.000015 14 Atom -0.000900 -0.000456 0.000114 15 Atom -0.000802 0.000351 -0.000147 16 Atom 0.260941 -0.380784 -1.000735 17 Atom 0.421403 -0.743750 -1.864148 18 Atom 0.001293 0.001996 0.001583 19 Atom 0.002517 0.000275 0.000156 20 Atom 0.001459 -0.000145 -0.000094 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.983 -0.708 -0.662 -0.3763 0.8718 -0.3136 1 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.7838 0.1191 -0.6095 Bcc 0.0064 3.405 1.215 1.136 0.4941 0.4752 0.7281 Baa -0.0162 -2.172 -0.775 -0.725 -0.1677 0.9465 -0.2758 2 C(13) Bbb -0.0084 -1.123 -0.401 -0.374 0.9733 0.2034 0.1064 Bcc 0.0246 3.295 1.176 1.099 -0.1568 0.2506 0.9553 Baa -0.0053 -2.850 -1.017 -0.951 0.9017 -0.1915 -0.3876 3 H(1) Bbb -0.0045 -2.410 -0.860 -0.804 0.2202 0.9750 0.0305 Bcc 0.0099 5.260 1.877 1.755 0.3720 -0.1129 0.9213 Baa -0.0082 -4.360 -1.556 -1.454 0.1989 0.8858 -0.4193 4 H(1) Bbb -0.0049 -2.592 -0.925 -0.865 0.9704 -0.2377 -0.0418 Bcc 0.0130 6.952 2.481 2.319 0.1367 0.3986 0.9069 Baa -0.0119 -1.600 -0.571 -0.534 -0.1856 0.7842 -0.5921 5 C(13) Bbb -0.0063 -0.844 -0.301 -0.281 0.7288 -0.2943 -0.6182 Bcc 0.0182 2.444 0.872 0.815 0.6591 0.5463 0.5169 Baa -0.0108 -5.748 -2.051 -1.917 0.0683 -0.3146 0.9468 6 H(1) Bbb -0.0081 -4.321 -1.542 -1.441 0.8370 -0.4984 -0.2260 Bcc 0.0189 10.069 3.593 3.359 0.5430 0.8079 0.2293 Baa -0.0066 -0.879 -0.314 -0.293 -0.3224 0.5961 0.7354 7 C(13) Bbb -0.0047 -0.628 -0.224 -0.210 -0.0033 0.7761 -0.6306 Bcc 0.0112 1.507 0.538 0.503 0.9466 0.2057 0.2482 Baa -0.0052 -2.773 -0.989 -0.925 -0.1999 0.9788 0.0455 8 H(1) Bbb -0.0049 -2.609 -0.931 -0.870 0.2066 -0.0032 0.9784 Bcc 0.0101 5.382 1.920 1.795 0.9578 0.2050 -0.2016 Baa -0.0031 -0.421 -0.150 -0.141 0.2907 0.7594 -0.5821 9 C(13) Bbb -0.0030 -0.403 -0.144 -0.135 -0.1519 0.6373 0.7555 Bcc 0.0061 0.824 0.294 0.275 0.9447 -0.1312 0.3006 Baa -0.0046 -2.435 -0.869 -0.812 0.1457 0.6645 0.7329 10 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 -0.5230 -0.5772 0.6272 Bcc 0.0088 4.705 1.679 1.570 0.8398 -0.4747 0.2634 Baa -0.0021 -1.095 -0.391 -0.365 0.2469 0.9543 -0.1686 11 H(1) Bbb -0.0019 -1.013 -0.361 -0.338 -0.4652 0.2694 0.8432 Bcc 0.0039 2.107 0.752 0.703 0.8501 -0.1298 0.5104 Baa -0.0013 -0.171 -0.061 -0.057 0.1491 0.8752 0.4602 12 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.1673 -0.4364 0.8841 Bcc 0.0025 0.336 0.120 0.112 0.9746 -0.2088 0.0814 Baa -0.0008 -0.439 -0.157 -0.146 -0.0941 0.2834 0.9544 13 H(1) Bbb -0.0008 -0.435 -0.155 -0.145 0.0775 0.9578 -0.2768 Bcc 0.0016 0.874 0.312 0.292 0.9925 -0.0479 0.1121 Baa -0.0012 -0.651 -0.232 -0.217 0.2836 0.9351 0.2127 14 H(1) Bbb -0.0012 -0.626 -0.224 -0.209 0.0688 -0.2411 0.9681 Bcc 0.0024 1.278 0.456 0.426 0.9565 -0.2599 -0.1327 Baa -0.0008 -0.435 -0.155 -0.145 0.1475 0.6879 0.7107 15 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.3663 -0.6294 0.6853 Bcc 0.0016 0.860 0.307 0.287 0.9187 -0.3614 0.1591 Baa -0.8523 61.675 22.007 20.572 0.8511 -0.5144 -0.1054 16 O(17) Bbb -0.7681 55.581 19.833 18.540 0.4890 0.7034 0.5159 Bcc 1.6205 -117.256 -41.840 -39.112 -0.1912 -0.4906 0.8502 Baa -1.5375 111.254 39.698 37.110 0.9799 -0.1451 0.1366 17 O(17) Bbb -1.4952 108.189 38.604 36.088 0.0584 0.8644 0.4995 Bcc 3.0327 -219.443 -78.303 -73.198 -0.1905 -0.4815 0.8555 Baa -0.0022 0.162 0.058 0.054 0.8266 -0.0732 -0.5581 18 O(17) Bbb -0.0011 0.078 0.028 0.026 -0.2621 0.8274 -0.4968 Bcc 0.0033 -0.241 -0.086 -0.080 0.4981 0.5569 0.6647 Baa -0.0018 0.133 0.047 0.044 -0.2466 0.2022 0.9478 19 O(17) Bbb -0.0016 0.118 0.042 0.039 -0.6030 0.7336 -0.3134 Bcc 0.0035 -0.251 -0.089 -0.084 0.7586 0.6488 0.0590 Baa -0.0011 -0.564 -0.201 -0.188 0.2039 -0.2036 0.9576 20 H(1) Bbb -0.0010 -0.554 -0.198 -0.185 -0.5305 0.7991 0.2829 Bcc 0.0021 1.117 0.399 0.373 0.8228 0.5657 -0.0549 --------------------------------------------------------------------------------- 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 --- -0.0007 0.0004 0.0010 2.8191 5.7928 7.9607 Low frequencies --- 61.0020 76.9990 93.2953 Diagonal vibrational polarizability: 22.8959769 40.1537704 34.1622099 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 -- 60.9978 76.9972 93.2933 Red. masses -- 4.3971 7.2607 2.3024 Frc consts -- 0.0096 0.0254 0.0118 IR Inten -- 3.3290 0.2479 0.7328 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.42 -0.22 0.04 0.29 -0.03 0.12 0.06 -0.07 2 6 -0.01 0.28 -0.10 0.09 0.15 0.11 0.05 0.08 -0.02 3 1 0.06 0.36 0.07 0.20 0.23 0.26 -0.01 0.08 0.02 4 1 -0.03 0.23 -0.15 0.06 0.07 0.11 0.07 0.15 0.01 5 6 0.00 0.06 -0.11 0.00 -0.05 0.08 0.00 -0.01 -0.03 6 1 -0.03 -0.02 -0.26 -0.08 -0.14 -0.05 0.00 -0.03 -0.07 7 6 0.01 0.04 -0.04 -0.01 -0.03 0.02 -0.01 -0.05 -0.07 8 1 0.07 0.10 -0.04 -0.06 -0.05 0.02 -0.02 -0.02 -0.07 9 6 -0.07 -0.01 -0.08 0.05 -0.01 0.02 -0.03 -0.07 -0.12 10 1 -0.11 0.03 -0.10 0.02 -0.02 0.13 0.07 -0.11 -0.37 11 1 -0.06 -0.04 -0.08 0.17 0.04 0.00 -0.25 -0.22 -0.08 12 6 -0.09 -0.08 -0.10 -0.03 -0.05 -0.13 0.13 0.12 0.12 13 1 -0.05 -0.12 -0.09 -0.01 -0.04 -0.28 0.06 0.11 0.48 14 1 -0.11 -0.05 -0.10 -0.17 -0.12 -0.11 0.40 0.36 0.06 15 1 -0.14 -0.10 -0.12 0.03 -0.02 -0.12 0.06 0.03 0.00 16 8 0.05 -0.09 0.04 -0.02 -0.20 0.30 -0.07 -0.03 0.05 17 8 0.02 -0.23 0.08 0.12 0.18 -0.40 -0.04 0.06 0.02 18 8 0.02 -0.02 0.07 -0.01 -0.01 -0.03 0.01 -0.08 -0.04 19 8 0.05 0.06 0.19 -0.17 0.01 0.06 -0.03 -0.03 0.05 20 1 0.07 0.13 0.23 -0.23 0.08 -0.02 -0.05 0.01 0.03 4 5 6 A A A Frequencies -- 118.0380 180.0970 209.0760 Red. masses -- 4.5091 1.9665 1.6990 Frc consts -- 0.0370 0.0376 0.0438 IR Inten -- 2.0263 2.5232 7.2368 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.09 -0.04 0.08 -0.14 0.11 0.38 -0.28 0.00 2 6 0.08 -0.01 -0.06 0.03 -0.06 0.07 0.13 -0.06 0.00 3 1 -0.01 -0.04 -0.10 -0.01 -0.11 -0.02 -0.08 -0.15 -0.13 4 1 0.11 0.09 -0.04 0.05 -0.02 0.12 0.21 0.19 0.16 5 6 0.08 0.01 -0.06 -0.01 0.04 0.06 -0.02 -0.02 -0.04 6 1 0.12 0.03 -0.03 -0.07 0.04 0.11 -0.09 -0.03 -0.01 7 6 0.06 -0.04 -0.06 -0.01 0.07 -0.01 -0.01 0.04 -0.07 8 1 0.05 -0.13 -0.07 -0.08 0.07 -0.01 0.02 0.08 -0.07 9 6 0.03 0.00 0.06 -0.10 0.01 -0.05 -0.05 0.04 -0.03 10 1 -0.02 0.02 0.17 -0.14 0.08 -0.18 -0.05 0.04 -0.02 11 1 0.04 0.13 0.04 -0.19 -0.09 -0.03 -0.09 0.09 -0.04 12 6 0.00 -0.18 0.11 -0.08 -0.06 0.06 -0.03 -0.02 0.07 13 1 0.06 -0.21 -0.01 0.06 -0.29 0.47 -0.09 0.09 -0.18 14 1 -0.02 -0.34 0.14 0.08 0.33 -0.02 -0.02 -0.37 0.12 15 1 -0.07 -0.14 0.25 -0.37 -0.31 -0.20 0.05 0.15 0.36 16 8 0.03 0.07 -0.10 0.07 0.00 0.03 -0.04 -0.05 0.04 17 8 0.01 0.05 0.08 0.06 -0.08 -0.05 -0.03 -0.01 -0.03 18 8 0.08 -0.02 -0.14 0.04 0.05 -0.06 -0.04 0.02 0.01 19 8 -0.31 0.07 0.15 0.00 0.05 -0.04 0.06 0.06 0.01 20 1 -0.49 0.28 -0.08 -0.06 0.01 -0.14 0.23 0.18 0.29 7 8 9 A A A Frequencies -- 218.7441 240.8554 256.1331 Red. masses -- 1.7086 1.2049 1.9696 Frc consts -- 0.0482 0.0412 0.0761 IR Inten -- 48.8262 0.9332 48.7697 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 -0.05 0.39 -0.33 0.05 -0.08 0.00 0.11 2 6 0.03 0.02 -0.03 -0.01 0.05 -0.01 -0.06 0.02 0.06 3 1 0.05 0.03 0.01 -0.49 -0.09 -0.13 -0.10 0.01 0.05 4 1 0.03 0.01 -0.03 0.14 0.57 0.07 -0.07 0.04 0.02 5 6 0.03 -0.02 -0.03 0.01 0.01 0.00 0.00 0.06 0.07 6 1 0.04 -0.03 -0.04 0.05 0.01 -0.03 0.02 0.07 0.09 7 6 0.04 -0.01 0.02 0.00 -0.02 0.04 -0.03 -0.01 0.02 8 1 0.10 0.04 0.02 0.02 -0.03 0.04 -0.11 -0.03 0.01 9 6 0.04 -0.02 0.00 0.01 -0.02 0.03 -0.06 -0.04 -0.02 10 1 0.01 0.01 -0.01 0.02 -0.02 0.04 -0.04 -0.04 -0.11 11 1 0.05 -0.05 0.00 0.04 -0.03 0.03 -0.11 -0.10 -0.01 12 6 0.02 -0.07 -0.01 -0.01 0.04 -0.05 -0.03 0.07 0.00 13 1 0.13 -0.22 0.20 0.00 0.02 -0.01 -0.16 0.23 -0.18 14 1 0.05 0.18 -0.06 -0.06 0.15 -0.06 -0.04 -0.14 0.03 15 1 -0.14 -0.23 -0.20 0.02 -0.01 -0.16 0.16 0.22 0.15 16 8 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.07 0.07 0.00 17 8 0.00 0.05 0.03 0.02 -0.02 -0.01 0.05 -0.05 -0.02 18 8 -0.08 0.06 0.08 -0.01 -0.01 0.03 0.08 -0.07 -0.08 19 8 -0.08 -0.03 -0.10 -0.03 -0.04 -0.01 -0.06 -0.07 -0.04 20 1 0.35 0.39 0.62 -0.09 -0.11 -0.11 0.27 0.45 0.56 10 11 12 A A A Frequencies -- 277.7469 305.3692 364.4215 Red. masses -- 2.2442 2.5943 4.4842 Frc consts -- 0.1020 0.1425 0.3509 IR Inten -- 9.8902 2.2173 3.3835 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.12 0.03 0.21 0.19 -0.17 0.12 0.13 0.02 2 6 -0.07 -0.03 -0.03 0.23 0.02 0.02 0.01 0.11 0.17 3 1 -0.18 -0.07 -0.07 0.54 0.09 0.07 0.01 0.15 0.26 4 1 -0.05 0.06 -0.04 0.21 -0.19 0.25 0.04 0.20 0.29 5 6 -0.03 -0.02 -0.02 -0.01 0.02 -0.03 -0.09 0.04 0.12 6 1 -0.05 -0.03 -0.04 -0.01 0.05 0.02 0.01 0.10 0.20 7 6 -0.02 -0.02 -0.03 -0.04 -0.04 0.01 -0.03 -0.01 0.02 8 1 -0.07 -0.12 -0.03 0.01 -0.10 0.01 -0.14 0.04 0.01 9 6 0.07 0.08 0.11 -0.05 0.02 0.12 0.16 -0.01 -0.06 10 1 0.07 0.03 0.35 -0.03 -0.02 0.25 0.18 -0.04 -0.01 11 1 0.21 0.29 0.08 0.05 0.13 0.09 0.19 -0.01 -0.06 12 6 0.00 0.04 -0.02 -0.09 0.11 0.00 0.20 -0.16 0.00 13 1 0.13 -0.12 0.16 -0.10 0.10 0.10 0.29 -0.25 0.00 14 1 -0.06 0.34 -0.06 -0.15 0.32 -0.03 0.27 -0.26 0.01 15 1 -0.13 -0.14 -0.28 -0.04 0.04 -0.20 0.03 -0.17 0.12 16 8 -0.08 -0.05 0.03 0.00 0.06 -0.10 -0.09 0.15 -0.09 17 8 -0.06 0.00 -0.01 -0.03 -0.06 -0.05 -0.16 -0.16 -0.14 18 8 0.10 -0.06 -0.13 -0.03 -0.07 0.02 -0.02 0.01 -0.01 19 8 0.08 0.05 0.06 -0.01 -0.07 0.02 0.02 0.03 0.00 20 1 0.22 0.32 0.33 0.01 -0.05 0.06 0.05 0.02 0.03 13 14 15 A A A Frequencies -- 466.8000 478.2783 541.3155 Red. masses -- 5.1960 3.4710 4.1671 Frc consts -- 0.6671 0.4678 0.7194 IR Inten -- 4.0408 1.6850 4.8432 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.17 0.09 -0.11 -0.14 0.18 0.09 0.11 -0.14 2 6 0.04 -0.06 -0.13 -0.02 -0.03 -0.06 -0.03 0.03 0.09 3 1 0.16 -0.17 -0.43 0.01 -0.13 -0.32 -0.09 0.12 0.34 4 1 0.01 -0.26 -0.05 -0.05 -0.16 -0.09 0.02 0.20 0.11 5 6 0.01 0.17 -0.08 -0.01 0.18 -0.04 -0.04 -0.14 0.04 6 1 0.01 0.14 -0.13 -0.03 0.18 -0.03 -0.21 -0.18 0.07 7 6 0.16 0.09 0.13 -0.06 0.04 -0.13 0.05 0.16 -0.01 8 1 0.30 0.10 0.14 -0.06 0.14 -0.14 0.02 0.36 -0.01 9 6 0.00 -0.04 0.03 0.05 0.15 -0.07 -0.01 0.23 -0.11 10 1 -0.05 0.06 -0.21 0.09 0.05 0.26 -0.04 0.24 -0.02 11 1 -0.07 -0.29 0.06 0.18 0.46 -0.11 -0.01 0.32 -0.12 12 6 0.00 0.01 -0.01 0.06 -0.02 0.01 -0.04 0.03 0.02 13 1 -0.04 0.06 -0.08 0.19 -0.16 0.07 0.10 -0.10 0.01 14 1 -0.06 -0.01 -0.01 0.16 -0.07 0.01 0.04 -0.09 0.03 15 1 0.09 0.04 -0.02 -0.17 -0.07 0.10 -0.26 0.01 0.16 16 8 -0.16 0.02 0.13 0.05 0.09 0.15 -0.03 -0.12 -0.15 17 8 -0.19 -0.10 -0.09 0.05 -0.03 -0.01 -0.01 0.06 0.03 18 8 0.26 0.08 0.10 -0.10 -0.12 0.05 0.17 -0.03 0.08 19 8 -0.08 -0.09 -0.05 -0.03 -0.17 0.03 -0.05 -0.19 -0.01 20 1 -0.12 0.09 -0.07 -0.04 -0.21 0.02 -0.08 -0.04 -0.02 16 17 18 A A A Frequencies -- 654.4943 774.8886 858.6432 Red. masses -- 2.8671 1.3532 2.4086 Frc consts -- 0.7236 0.4787 1.0462 IR Inten -- 4.4175 0.7690 0.5641 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.07 0.23 0.01 -0.02 0.01 -0.10 -0.10 0.44 2 6 0.01 0.00 0.07 -0.02 0.00 0.02 -0.04 0.05 0.19 3 1 -0.28 0.04 0.28 0.01 0.00 -0.01 0.02 -0.06 -0.10 4 1 -0.04 0.10 -0.44 -0.01 0.00 0.07 -0.08 -0.14 0.29 5 6 0.23 -0.09 0.07 -0.03 0.02 -0.01 -0.03 0.13 -0.07 6 1 0.34 0.00 0.19 -0.08 0.00 -0.01 -0.23 0.02 -0.18 7 6 0.15 -0.07 -0.16 -0.01 0.00 -0.04 0.09 0.03 -0.16 8 1 0.20 0.02 -0.16 0.01 0.15 -0.03 0.25 0.02 -0.15 9 6 -0.03 0.03 -0.03 -0.05 -0.11 -0.04 0.00 -0.05 0.08 10 1 -0.10 0.06 0.09 -0.15 -0.13 0.54 0.04 -0.04 -0.10 11 1 -0.07 0.25 -0.05 0.35 0.31 -0.11 -0.25 -0.01 0.09 12 6 -0.09 0.04 0.02 0.00 -0.03 -0.02 0.05 -0.03 0.03 13 1 -0.15 0.10 0.05 -0.29 0.18 0.26 0.03 0.03 -0.17 14 1 -0.10 0.12 0.01 0.35 0.08 -0.06 -0.30 0.12 0.02 15 1 0.00 0.05 -0.05 0.20 0.07 0.04 0.26 -0.08 -0.26 16 8 -0.05 0.06 0.03 0.00 -0.02 -0.01 -0.01 -0.09 -0.07 17 8 -0.08 -0.06 -0.05 0.01 0.01 0.01 0.01 0.02 0.02 18 8 -0.04 0.02 0.03 0.05 0.04 0.04 -0.02 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.02 0.01 20 1 -0.01 -0.04 -0.02 -0.02 0.04 -0.03 -0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 888.9132 955.4241 972.3909 Red. masses -- 2.3006 2.2200 2.3311 Frc consts -- 1.0710 1.1940 1.2986 IR Inten -- 8.0600 14.9937 15.7054 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.13 0.52 -0.10 0.08 0.00 -0.07 0.02 0.08 2 6 0.06 0.07 0.04 0.09 -0.02 -0.08 0.05 0.01 -0.03 3 1 0.00 -0.09 -0.33 -0.16 0.02 0.10 -0.07 -0.01 -0.03 4 1 -0.02 -0.15 -0.13 0.06 0.10 -0.50 0.02 0.01 -0.23 5 6 0.15 0.11 0.05 0.06 0.04 0.09 0.02 0.03 0.05 6 1 0.22 0.02 -0.20 -0.17 0.04 0.25 0.01 0.03 0.07 7 6 -0.05 -0.03 0.12 -0.08 0.16 0.02 -0.14 -0.07 -0.05 8 1 -0.16 -0.14 0.11 -0.22 0.21 0.00 -0.20 0.21 -0.06 9 6 0.00 0.04 -0.05 -0.07 -0.02 0.07 -0.03 -0.04 -0.02 10 1 -0.02 0.04 0.04 -0.17 0.07 0.06 0.31 -0.37 0.08 11 1 0.22 -0.06 -0.05 -0.16 0.03 0.08 -0.23 0.24 -0.03 12 6 -0.03 0.03 -0.03 0.12 -0.09 0.00 0.04 0.05 0.04 13 1 0.00 -0.04 0.14 -0.05 0.09 -0.08 0.33 -0.17 -0.25 14 1 0.26 -0.12 -0.03 -0.04 0.13 -0.03 -0.35 -0.04 0.08 15 1 -0.25 0.07 0.23 0.47 -0.07 -0.26 -0.16 -0.11 -0.10 16 8 -0.04 -0.13 -0.10 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 17 8 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 8 -0.04 -0.02 -0.03 -0.04 0.02 -0.05 0.11 -0.05 0.14 19 8 0.00 0.01 0.01 0.01 -0.06 0.03 -0.04 0.11 -0.08 20 1 0.02 -0.02 0.03 0.00 -0.02 0.03 -0.01 0.03 -0.06 22 23 24 A A A Frequencies -- 1031.6563 1050.5724 1064.8439 Red. masses -- 3.8255 1.3518 3.2173 Frc consts -- 2.3989 0.8790 2.1493 IR Inten -- 0.5799 1.6755 15.3969 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.04 0.05 0.15 -0.10 -0.09 0.09 0.02 -0.23 2 6 0.02 -0.02 0.04 -0.06 0.04 -0.04 -0.03 0.00 -0.08 3 1 -0.10 0.01 0.17 0.23 -0.01 -0.29 0.10 0.03 -0.07 4 1 0.01 0.04 -0.11 -0.04 -0.12 0.38 0.01 0.08 0.06 5 6 -0.01 0.00 -0.06 0.04 -0.04 0.06 0.02 0.08 0.13 6 1 -0.13 0.00 0.02 0.39 -0.03 -0.16 -0.16 0.07 0.22 7 6 0.06 0.08 0.05 0.01 -0.04 0.03 0.08 0.13 -0.02 8 1 0.28 -0.19 0.07 -0.22 0.09 0.01 -0.12 0.34 -0.05 9 6 -0.06 0.10 0.07 -0.03 0.07 -0.04 0.24 -0.09 -0.06 10 1 -0.38 0.42 -0.09 -0.17 0.19 -0.02 0.23 -0.07 -0.09 11 1 0.00 -0.13 0.09 -0.21 0.24 -0.05 0.31 -0.18 -0.06 12 6 0.06 -0.05 -0.08 0.04 -0.06 0.03 -0.17 0.00 0.12 13 1 -0.10 0.07 0.12 -0.11 0.11 -0.08 -0.34 0.16 0.08 14 1 0.37 -0.01 -0.10 -0.15 0.16 0.01 -0.33 0.18 0.10 15 1 0.19 0.06 0.04 0.32 -0.05 -0.20 0.05 0.02 -0.03 16 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.03 17 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 8 -0.01 -0.30 0.08 0.00 -0.02 0.01 -0.05 -0.12 -0.01 19 8 -0.06 0.20 -0.12 0.00 0.02 -0.01 -0.02 0.05 -0.03 20 1 0.06 -0.15 -0.01 0.01 -0.02 0.00 0.03 -0.11 0.01 25 26 27 A A A Frequencies -- 1099.6667 1156.7187 1169.0329 Red. masses -- 2.0496 2.3057 2.3094 Frc consts -- 1.4603 1.8177 1.8596 IR Inten -- 24.1133 12.6359 4.0714 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.09 -0.55 0.08 -0.09 0.03 0.07 -0.11 0.10 2 6 -0.10 -0.09 -0.04 -0.04 0.03 0.00 0.00 0.12 -0.10 3 1 0.15 0.10 0.30 0.12 0.00 -0.13 0.12 -0.06 -0.57 4 1 0.03 0.21 0.32 -0.04 -0.09 0.23 -0.05 -0.18 -0.01 5 6 0.09 0.17 0.07 0.08 -0.10 -0.02 -0.06 -0.08 0.21 6 1 0.08 0.25 0.24 0.13 -0.13 -0.13 -0.39 -0.16 0.26 7 6 0.05 -0.04 -0.04 0.08 0.18 0.05 0.07 -0.03 -0.13 8 1 0.05 -0.20 -0.04 0.07 0.46 0.04 0.03 -0.15 -0.13 9 6 -0.08 0.00 0.04 -0.10 -0.12 0.03 -0.03 0.00 0.10 10 1 -0.05 -0.02 0.04 0.02 -0.28 0.26 -0.04 0.05 -0.08 11 1 -0.06 0.04 0.03 0.08 0.07 0.00 -0.06 -0.14 0.11 12 6 0.04 0.04 -0.05 0.06 0.09 -0.01 0.00 0.02 -0.07 13 1 0.19 -0.11 -0.01 0.39 -0.20 -0.12 0.05 -0.06 0.11 14 1 0.13 -0.13 -0.03 -0.06 -0.19 0.04 0.26 -0.12 -0.07 15 1 -0.16 0.01 0.08 -0.29 -0.04 0.04 -0.13 0.07 0.14 16 8 -0.03 -0.08 -0.02 0.02 0.03 0.02 0.00 0.01 -0.02 17 8 0.01 0.01 0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 18 8 -0.02 0.01 0.01 -0.05 -0.06 -0.07 0.01 0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.01 0.03 -0.08 0.03 -0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1213.1017 1276.8468 1310.4263 Red. masses -- 2.0238 12.5821 1.3413 Frc consts -- 1.7548 12.0859 1.3571 IR Inten -- 2.6413 15.2324 0.7534 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.03 -0.05 0.01 0.06 -0.09 0.06 -0.06 -0.01 2 6 -0.04 -0.01 0.03 0.00 -0.01 0.00 -0.03 0.01 0.01 3 1 0.07 0.02 0.06 -0.03 -0.02 -0.01 0.09 0.02 -0.02 4 1 -0.02 -0.01 0.18 0.00 0.01 -0.07 -0.02 0.01 0.03 5 6 0.09 -0.04 -0.05 -0.04 0.04 0.01 0.07 -0.03 -0.01 6 1 0.39 0.01 -0.16 -0.06 0.08 0.11 -0.11 -0.09 -0.03 7 6 -0.14 0.07 -0.12 0.00 -0.04 -0.02 -0.06 0.06 -0.06 8 1 -0.32 0.30 -0.14 -0.20 -0.31 -0.03 -0.15 -0.54 -0.06 9 6 0.05 0.02 0.15 0.00 0.02 0.00 -0.04 0.00 -0.04 10 1 0.20 -0.05 -0.18 0.11 -0.06 -0.05 -0.20 0.12 0.08 11 1 -0.03 -0.38 0.19 -0.10 0.08 0.00 0.55 -0.37 -0.04 12 6 -0.04 -0.04 -0.07 -0.01 -0.02 -0.01 0.03 0.02 0.07 13 1 -0.16 0.02 0.21 -0.07 0.03 0.03 0.11 -0.01 -0.17 14 1 0.31 -0.03 -0.09 0.05 0.03 -0.02 -0.18 0.02 0.08 15 1 0.04 0.10 0.15 0.04 0.01 0.01 0.03 -0.09 -0.15 16 8 0.00 0.01 0.01 0.62 -0.15 0.05 0.00 0.02 0.01 17 8 -0.01 0.00 0.00 -0.58 0.14 -0.04 -0.01 0.00 0.00 18 8 0.04 0.01 0.04 0.01 0.02 0.02 0.02 0.01 0.04 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.03 0.05 -0.03 0.00 0.00 0.01 -0.01 0.02 -0.01 31 32 33 A A A Frequencies -- 1335.0325 1341.0571 1383.0446 Red. masses -- 1.2898 1.1465 1.2518 Frc consts -- 1.3545 1.2148 1.4107 IR Inten -- 2.8765 11.9340 1.6587 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.07 -0.01 0.01 0.00 0.03 -0.09 -0.11 0.26 2 6 -0.03 0.02 0.00 0.01 0.03 0.00 0.01 0.04 -0.04 3 1 0.11 0.02 -0.05 -0.01 -0.03 -0.14 -0.07 0.08 0.11 4 1 -0.03 -0.02 0.08 -0.02 -0.06 -0.03 0.01 -0.11 0.28 5 6 0.08 -0.03 -0.01 -0.06 -0.02 0.00 0.01 -0.04 -0.10 6 1 -0.22 -0.06 0.14 0.49 0.35 0.47 0.01 0.26 0.58 7 6 -0.04 0.06 0.04 -0.04 0.01 -0.02 0.02 0.04 0.01 8 1 0.34 -0.35 0.09 0.49 0.12 0.03 -0.38 -0.27 -0.02 9 6 -0.04 0.06 -0.03 -0.02 0.02 -0.01 0.04 -0.05 0.00 10 1 0.55 -0.46 -0.02 0.00 -0.01 0.04 -0.08 0.06 0.01 11 1 -0.11 0.12 -0.03 0.20 -0.20 0.00 -0.20 0.19 -0.01 12 6 -0.03 -0.06 0.00 0.01 0.00 0.02 0.00 0.01 -0.01 13 1 -0.14 0.05 0.01 0.02 0.00 -0.06 0.00 -0.01 0.05 14 1 0.12 0.10 -0.04 -0.02 0.01 0.02 -0.01 -0.04 0.00 15 1 0.17 0.01 -0.02 0.04 -0.03 -0.05 -0.05 0.02 0.04 16 8 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.01 -0.01 0.01 17 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 1 0.02 -0.04 0.02 -0.05 0.15 -0.07 0.07 -0.20 0.10 34 35 36 A A A Frequencies -- 1387.5500 1407.6382 1412.9427 Red. masses -- 1.4158 1.2302 1.3293 Frc consts -- 1.6060 1.4362 1.5636 IR Inten -- 1.1661 56.2187 9.0742 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.13 -0.05 0.10 -0.03 -0.05 0.30 0.12 -0.41 2 6 0.04 -0.02 0.01 -0.02 0.01 0.02 -0.03 0.01 0.12 3 1 -0.12 -0.06 -0.03 0.07 -0.01 -0.06 0.08 -0.17 -0.39 4 1 0.03 0.04 -0.12 -0.04 -0.02 -0.07 -0.12 -0.07 -0.44 5 6 -0.12 0.01 0.05 0.03 0.00 -0.03 0.01 -0.01 -0.03 6 1 0.50 0.07 -0.25 -0.19 0.01 0.14 0.09 0.05 0.06 7 6 0.09 0.06 -0.03 -0.03 -0.08 0.00 -0.03 0.06 0.00 8 1 -0.26 -0.31 -0.06 0.10 0.34 0.00 0.02 -0.26 0.01 9 6 -0.05 0.01 0.00 -0.02 0.04 0.00 0.05 -0.06 0.00 10 1 0.24 -0.24 -0.01 -0.04 0.05 0.00 -0.13 0.11 -0.02 11 1 0.08 0.00 -0.01 0.15 -0.19 0.02 -0.23 0.24 -0.01 12 6 -0.03 0.00 0.01 0.01 -0.01 0.01 0.02 0.01 -0.03 13 1 0.07 -0.08 -0.06 -0.01 0.02 -0.03 -0.07 0.06 0.13 14 1 0.15 -0.01 -0.01 -0.04 0.04 0.01 -0.13 -0.05 0.00 15 1 0.14 0.02 -0.07 0.00 -0.01 0.01 -0.14 0.00 0.08 16 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.03 0.03 -0.04 0.01 0.00 0.01 19 8 -0.03 0.01 0.00 -0.04 0.02 0.01 -0.01 0.00 0.00 20 1 0.15 -0.41 0.20 0.26 -0.72 0.35 0.02 -0.07 0.04 37 38 39 A A A Frequencies -- 1423.9351 1434.3734 1488.3058 Red. masses -- 1.2690 1.4994 1.0739 Frc consts -- 1.5160 1.8175 1.4015 IR Inten -- 6.4171 22.3057 4.1126 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.00 -0.08 -0.14 -0.07 0.17 0.08 0.00 -0.07 2 6 -0.01 0.01 0.03 0.01 -0.02 -0.07 0.01 0.01 0.00 3 1 0.02 -0.03 -0.08 0.02 0.09 0.20 -0.16 0.00 0.05 4 1 -0.04 -0.04 -0.08 0.07 0.08 0.20 -0.04 -0.19 0.02 5 6 0.02 0.00 -0.02 0.00 0.00 0.08 0.00 0.01 0.01 6 1 -0.11 0.01 0.09 0.16 -0.12 -0.28 0.00 -0.01 -0.04 7 6 -0.01 -0.02 0.01 -0.12 0.06 -0.03 0.01 0.01 -0.01 8 1 -0.02 0.06 0.02 0.58 -0.22 0.04 0.00 -0.04 -0.01 9 6 0.03 -0.02 0.00 0.08 -0.07 -0.01 0.04 0.03 -0.05 10 1 -0.09 0.10 -0.03 -0.22 0.19 0.00 -0.06 -0.05 0.65 11 1 -0.06 0.08 -0.01 -0.22 0.19 -0.01 -0.46 -0.47 0.06 12 6 -0.12 0.04 0.05 -0.02 0.03 0.00 -0.01 0.00 0.00 13 1 0.37 -0.35 -0.23 0.03 -0.03 0.08 0.02 0.00 -0.13 14 1 0.52 -0.14 0.02 0.01 -0.14 0.02 0.06 0.14 -0.03 15 1 0.43 0.07 -0.32 -0.01 0.00 -0.06 -0.05 0.02 0.07 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.04 -0.02 0.10 -0.27 0.14 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1496.1002 1506.2101 1513.3133 Red. masses -- 1.0580 1.0424 1.0492 Frc consts -- 1.3952 1.3934 1.4156 IR Inten -- 6.4955 8.9141 7.2240 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 0.51 -0.16 -0.07 0.02 0.04 0.06 0.03 -0.08 2 6 0.03 -0.03 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 3 1 -0.28 -0.23 -0.40 0.10 -0.01 -0.05 -0.22 -0.01 0.05 4 1 0.12 0.20 0.38 0.03 0.13 -0.01 -0.04 -0.21 0.07 5 6 0.04 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 6 1 -0.09 -0.03 0.07 0.02 0.00 0.01 -0.03 -0.01 -0.02 7 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 8 1 0.03 0.01 0.01 0.04 -0.03 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.02 -0.02 10 1 -0.02 0.01 0.03 -0.08 0.04 -0.03 0.04 -0.03 0.05 11 1 -0.01 -0.03 0.00 0.04 0.05 -0.02 0.05 -0.09 -0.02 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.01 0.02 -0.04 13 1 -0.01 0.02 -0.02 0.28 -0.28 -0.08 0.14 -0.25 0.59 14 1 0.02 -0.02 0.01 -0.15 0.56 -0.09 -0.40 -0.29 0.06 15 1 -0.02 -0.02 -0.03 0.18 0.33 0.54 0.39 0.18 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1513.3582 3035.2174 3052.9921 Red. masses -- 1.0604 1.0840 1.0371 Frc consts -- 1.4309 5.8836 5.6954 IR Inten -- 1.8367 20.1922 25.7565 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.03 0.21 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.55 0.02 -0.14 0.00 -0.02 0.01 0.00 0.00 0.00 4 1 0.10 0.57 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.03 0.07 -0.01 0.04 -0.02 0.00 0.00 0.00 7 6 0.02 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.00 8 1 -0.07 0.00 0.00 -0.10 0.02 0.98 0.00 0.00 0.03 9 6 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.03 0.22 0.01 0.01 0.00 0.01 0.01 0.00 11 1 -0.17 -0.16 0.02 -0.01 -0.02 -0.13 0.00 -0.01 -0.06 12 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.03 13 1 0.00 -0.04 0.21 0.02 0.02 0.00 -0.34 -0.37 -0.09 14 1 -0.09 -0.20 0.03 -0.01 0.00 -0.03 0.06 0.11 0.68 15 1 0.10 0.01 -0.09 0.00 -0.01 0.01 -0.17 0.42 -0.22 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 8 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3065.0498 3067.8761 3106.0983 Red. masses -- 1.0480 1.0480 1.1015 Frc consts -- 5.8006 5.8114 6.2613 IR Inten -- 3.0642 22.7914 1.6640 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.27 -0.20 0.23 0.27 0.20 0.02 0.02 0.02 2 6 0.00 -0.01 0.04 0.01 0.00 -0.03 0.00 0.00 0.00 3 1 -0.08 0.43 -0.17 0.07 -0.40 0.15 0.00 0.01 0.00 4 1 0.35 -0.09 -0.04 -0.36 0.09 0.04 -0.04 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 0.00 0.09 0.00 0.00 0.06 -0.01 0.00 0.07 9 6 0.02 0.02 -0.04 0.02 0.02 -0.04 -0.04 -0.05 -0.05 10 1 -0.28 -0.32 -0.08 -0.31 -0.35 -0.09 0.44 0.50 0.10 11 1 0.05 0.07 0.52 0.05 0.06 0.51 0.04 0.06 0.54 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.03 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.23 -0.25 -0.05 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.04 -0.30 15 1 -0.02 0.06 -0.03 -0.03 0.07 -0.04 -0.04 0.12 -0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3117.3353 3127.1656 3137.7071 Red. masses -- 1.0869 1.1018 1.1026 Frc consts -- 6.2230 6.3480 6.3957 IR Inten -- 2.1535 32.2357 22.9938 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.08 -0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.18 0.07 0.00 -0.02 0.01 0.00 0.01 0.00 4 1 0.13 -0.03 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 5 6 0.02 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.26 0.84 -0.37 0.01 -0.02 0.01 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.02 0.02 0.03 -0.01 -0.02 -0.01 10 1 0.01 0.01 0.00 -0.16 -0.18 -0.04 0.16 0.18 0.04 11 1 0.00 0.00 0.01 -0.02 -0.04 -0.32 0.01 0.01 0.13 12 6 0.00 0.00 0.00 0.03 -0.02 0.07 -0.03 -0.08 0.00 13 1 -0.02 -0.02 0.00 -0.13 -0.15 -0.02 0.52 0.55 0.12 14 1 0.00 0.00 -0.02 -0.04 -0.10 -0.61 0.01 0.01 0.16 15 1 0.00 0.01 0.00 -0.21 0.54 -0.26 -0.20 0.46 -0.24 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 8 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 1 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 -- 3148.4657 3154.8881 3830.1120 Red. masses -- 1.1016 1.1027 1.0686 Frc consts -- 6.4340 6.4669 9.2357 IR Inten -- 12.5731 7.8011 40.6678 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.41 0.33 0.26 0.32 0.24 0.00 0.00 0.00 2 6 -0.01 -0.09 -0.01 -0.09 0.01 -0.02 0.00 0.00 0.00 3 1 -0.12 0.64 -0.26 0.02 -0.22 0.09 0.00 0.00 0.00 4 1 -0.14 0.02 0.02 0.80 -0.20 -0.11 0.00 0.00 0.00 5 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.07 0.22 -0.10 0.03 -0.09 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.05 0.01 -0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.83 -0.09 0.54 ------------------- - 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.322411643.059172062.70316 X 0.99687 -0.07206 -0.03262 Y 0.07174 0.99736 -0.01079 Z 0.03331 0.00841 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.05271 0.04199 Rotational constants (GHZ): 1.95462 1.09840 0.87494 Zero-point vibrational energy 435749.0 (Joules/Mol) 104.14652 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.76 110.78 134.23 169.83 259.12 (Kelvin) 300.81 314.72 346.54 368.52 399.62 439.36 524.32 671.62 688.13 778.83 941.67 1114.89 1235.39 1278.95 1374.64 1399.05 1484.32 1511.54 1532.07 1582.17 1664.26 1681.98 1745.38 1837.10 1885.41 1920.81 1929.48 1989.89 1996.37 2025.27 2032.91 2048.72 2063.74 2141.34 2152.55 2167.10 2177.32 2177.38 4367.00 4392.57 4409.92 4413.98 4468.98 4485.14 4499.29 4514.46 4529.93 4539.17 5510.67 Zero-point correction= 0.165968 (Hartree/Particle) Thermal correction to Energy= 0.177086 Thermal correction to Enthalpy= 0.178030 Thermal correction to Gibbs Free Energy= 0.128455 Sum of electronic and zero-point Energies= -497.696727 Sum of electronic and thermal Energies= -497.685609 Sum of electronic and thermal Enthalpies= -497.684665 Sum of electronic and thermal Free Energies= -497.734241 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.123 38.523 104.341 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.527 Vibrational 109.346 32.561 32.822 Vibration 1 0.597 1.973 4.425 Vibration 2 0.599 1.965 3.966 Vibration 3 0.602 1.954 3.590 Vibration 4 0.608 1.934 3.132 Vibration 5 0.629 1.867 2.327 Vibration 6 0.642 1.827 2.052 Vibration 7 0.647 1.813 1.969 Vibration 8 0.658 1.778 1.797 Vibration 9 0.666 1.752 1.688 Vibration 10 0.679 1.715 1.548 Vibration 11 0.696 1.664 1.387 Vibration 12 0.738 1.545 1.103 Vibration 13 0.824 1.324 0.747 Vibration 14 0.835 1.298 0.715 Vibration 15 0.896 1.159 0.562 Q Log10(Q) Ln(Q) Total Bot 0.822439D-59 -59.084896 -136.048001 Total V=0 0.179864D+18 17.254943 39.730975 Vib (Bot) 0.105253D-72 -72.977767 -168.037519 Vib (Bot) 1 0.338502D+01 0.529561 1.219359 Vib (Bot) 2 0.267591D+01 0.427471 0.984289 Vib (Bot) 3 0.220257D+01 0.342930 0.789625 Vib (Bot) 4 0.173207D+01 0.238565 0.549315 Vib (Bot) 5 0.111520D+01 0.047353 0.109033 Vib (Bot) 6 0.950323D+00 -0.022129 -0.050954 Vib (Bot) 7 0.904745D+00 -0.043474 -0.100102 Vib (Bot) 8 0.813784D+00 -0.089491 -0.206060 Vib (Bot) 9 0.759757D+00 -0.119325 -0.274757 Vib (Bot) 10 0.693040D+00 -0.159242 -0.366668 Vib (Bot) 11 0.620882D+00 -0.206991 -0.476614 Vib (Bot) 12 0.501477D+00 -0.299749 -0.690198 Vib (Bot) 13 0.362314D+00 -0.440915 -1.015244 Vib (Bot) 14 0.350201D+00 -0.455683 -1.049249 Vib (Bot) 15 0.292321D+00 -0.534140 -1.229904 Vib (V=0) 0.230182D+04 3.362072 7.741457 Vib (V=0) 1 0.392175D+01 0.593479 1.366537 Vib (V=0) 2 0.322222D+01 0.508155 1.170071 Vib (V=0) 3 0.275861D+01 0.440690 1.014727 Vib (V=0) 4 0.230279D+01 0.362254 0.834122 Vib (V=0) 5 0.172216D+01 0.236073 0.543578 Vib (V=0) 6 0.157383D+01 0.196958 0.453513 Vib (V=0) 7 0.153371D+01 0.185744 0.427692 Vib (V=0) 8 0.145512D+01 0.162897 0.375085 Vib (V=0) 9 0.140952D+01 0.149072 0.343251 Vib (V=0) 10 0.135458D+01 0.131804 0.303490 Vib (V=0) 11 0.129718D+01 0.113000 0.260192 Vib (V=0) 12 0.120815D+01 0.082121 0.189092 Vib (V=0) 13 0.111747D+01 0.048237 0.111069 Vib (V=0) 14 0.111044D+01 0.045496 0.104759 Vib (V=0) 15 0.107918D+01 0.033095 0.076203 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.633240D+06 5.801568 13.358604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001188 0.000002027 0.000003188 2 6 0.000006244 -0.000000494 -0.000008790 3 1 0.000003781 -0.000003993 0.000004628 4 1 -0.000002973 0.000000516 0.000000450 5 6 0.000017542 0.000003547 0.000011604 6 1 -0.000003888 0.000005255 -0.000001206 7 6 0.000010492 0.000011528 0.000004430 8 1 -0.000001758 0.000001111 -0.000001994 9 6 -0.000007378 -0.000005945 -0.000002714 10 1 0.000000763 -0.000002483 0.000003018 11 1 -0.000000110 0.000001695 0.000005927 12 6 -0.000002666 -0.000000749 0.000002824 13 1 0.000003865 0.000003864 -0.000000741 14 1 -0.000000264 -0.000000183 -0.000004940 15 1 0.000000304 -0.000001400 0.000000995 16 8 -0.000053650 0.000008109 -0.000008013 17 8 0.000034905 -0.000015390 -0.000000669 18 8 -0.000002821 -0.000016586 -0.000000378 19 8 -0.000010972 0.000008518 -0.000001691 20 1 0.000007397 0.000001051 -0.000005928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053650 RMS 0.000010183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037411 RMS 0.000005784 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 --- 0.00194 0.00235 0.00269 0.00353 0.00394 Eigenvalues --- 0.00642 0.01035 0.03500 0.03653 0.03862 Eigenvalues --- 0.03977 0.04396 0.04556 0.04583 0.04598 Eigenvalues --- 0.05254 0.06080 0.06744 0.07209 0.07447 Eigenvalues --- 0.10698 0.12276 0.12451 0.12767 0.13921 Eigenvalues --- 0.14568 0.15788 0.16622 0.18190 0.18730 Eigenvalues --- 0.18914 0.19978 0.21611 0.24815 0.27279 Eigenvalues --- 0.28898 0.29631 0.31472 0.32067 0.32531 Eigenvalues --- 0.33105 0.33623 0.33853 0.34186 0.34345 Eigenvalues --- 0.34456 0.34664 0.34857 0.34941 0.35120 Eigenvalues --- 0.35359 0.43661 0.52592 0.53596 Angle between quadratic step and forces= 76.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018888 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R2 2.05835 0.00001 0.00000 0.00001 0.00001 2.05836 R3 2.05572 0.00000 0.00000 0.00001 0.00001 2.05574 R4 2.85563 0.00000 0.00000 -0.00002 -0.00002 2.85561 R5 2.05718 0.00001 0.00000 0.00002 0.00002 2.05720 R6 2.89444 0.00000 0.00000 -0.00001 -0.00001 2.89443 R7 2.75177 0.00002 0.00000 0.00009 0.00009 2.75186 R8 2.06937 0.00000 0.00000 0.00000 0.00000 2.06938 R9 2.87371 0.00000 0.00000 0.00002 0.00002 2.87373 R10 2.68523 -0.00001 0.00000 -0.00004 -0.00004 2.68519 R11 2.06171 0.00000 0.00000 0.00000 0.00000 2.06172 R12 2.06233 0.00001 0.00000 0.00002 0.00002 2.06234 R13 2.87779 0.00000 0.00000 0.00000 0.00000 2.87780 R14 2.05830 0.00001 0.00000 0.00002 0.00002 2.05832 R15 2.06178 0.00000 0.00000 0.00001 0.00001 2.06179 R16 2.05830 0.00000 0.00000 0.00001 0.00001 2.05830 R17 2.45755 -0.00004 0.00000 -0.00009 -0.00009 2.45745 R18 2.69235 0.00001 0.00000 0.00004 0.00004 2.69239 R19 1.81892 0.00001 0.00000 0.00002 0.00002 1.81894 A1 1.90016 0.00000 0.00000 -0.00002 -0.00002 1.90014 A2 1.89899 0.00000 0.00000 -0.00002 -0.00002 1.89897 A3 1.90636 0.00000 0.00000 0.00001 0.00001 1.90638 A4 1.89793 0.00000 0.00000 0.00000 0.00000 1.89793 A5 1.94325 0.00000 0.00000 0.00004 0.00004 1.94329 A6 1.91656 0.00000 0.00000 -0.00001 -0.00001 1.91655 A7 1.93392 0.00000 0.00000 0.00000 0.00000 1.93392 A8 2.01566 -0.00001 0.00000 0.00001 0.00001 2.01566 A9 1.92488 0.00000 0.00000 -0.00001 -0.00001 1.92487 A10 1.89624 0.00000 0.00000 0.00004 0.00004 1.89628 A11 1.85480 0.00000 0.00000 -0.00003 -0.00003 1.85477 A12 1.82910 0.00000 0.00000 0.00000 0.00000 1.82910 A13 1.88478 0.00000 0.00000 -0.00001 -0.00001 1.88478 A14 2.00322 -0.00001 0.00000 -0.00004 -0.00004 2.00318 A15 1.91364 0.00000 0.00000 0.00001 0.00001 1.91365 A16 1.91364 0.00000 0.00000 0.00003 0.00003 1.91367 A17 1.90107 0.00000 0.00000 0.00001 0.00001 1.90108 A18 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 A19 1.87954 0.00000 0.00000 0.00004 0.00004 1.87957 A20 1.89883 0.00000 0.00000 -0.00002 -0.00002 1.89881 A21 1.97104 0.00000 0.00000 -0.00001 -0.00001 1.97103 A22 1.86564 0.00000 0.00000 -0.00001 -0.00001 1.86563 A23 1.92240 0.00000 0.00000 0.00001 0.00001 1.92241 A24 1.92289 0.00000 0.00000 -0.00001 -0.00001 1.92288 A25 1.93962 0.00000 0.00000 0.00000 0.00000 1.93962 A26 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A27 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A28 1.88798 0.00000 0.00000 -0.00001 -0.00001 1.88797 A29 1.88408 0.00000 0.00000 0.00000 0.00000 1.88408 A30 1.88106 0.00000 0.00000 0.00001 0.00001 1.88107 A31 1.95686 0.00002 0.00000 0.00007 0.00007 1.95693 A32 1.89633 0.00000 0.00000 -0.00001 -0.00001 1.89632 A33 1.76811 0.00000 0.00000 -0.00002 -0.00002 1.76809 D1 -1.16221 0.00000 0.00000 0.00022 0.00022 -1.16199 D2 1.00305 0.00000 0.00000 0.00028 0.00028 1.00333 D3 3.07215 0.00000 0.00000 0.00027 0.00027 3.07242 D4 3.02193 0.00000 0.00000 0.00022 0.00022 3.02215 D5 -1.09600 0.00000 0.00000 0.00027 0.00027 -1.09572 D6 0.97310 0.00000 0.00000 0.00026 0.00026 0.97337 D7 0.91894 0.00000 0.00000 0.00020 0.00020 0.91914 D8 3.08420 0.00000 0.00000 0.00026 0.00026 3.08445 D9 -1.12989 0.00000 0.00000 0.00025 0.00025 -1.12964 D10 3.03149 0.00000 0.00000 -0.00031 -0.00031 3.03118 D11 0.89126 0.00000 0.00000 -0.00031 -0.00031 0.89094 D12 -1.18258 0.00000 0.00000 -0.00029 -0.00029 -1.18287 D13 -1.06687 0.00000 0.00000 -0.00027 -0.00027 -1.06714 D14 3.07609 0.00000 0.00000 -0.00028 -0.00028 3.07581 D15 1.00225 0.00000 0.00000 -0.00026 -0.00026 1.00199 D16 0.91002 0.00000 0.00000 -0.00029 -0.00029 0.90973 D17 -1.23021 0.00000 0.00000 -0.00030 -0.00030 -1.23051 D18 2.97914 0.00000 0.00000 -0.00028 -0.00028 2.97886 D19 1.25766 0.00000 0.00000 -0.00001 -0.00001 1.25765 D20 -0.83951 0.00000 0.00000 0.00002 0.00002 -0.83948 D21 -2.84554 0.00000 0.00000 -0.00001 -0.00001 -2.84554 D22 0.80398 0.00000 0.00000 0.00001 0.00001 0.80399 D23 -1.21213 0.00000 0.00000 0.00001 0.00001 -1.21212 D24 2.93037 0.00000 0.00000 0.00005 0.00005 2.93042 D25 -1.32063 0.00000 0.00000 0.00002 0.00002 -1.32060 D26 2.94646 0.00000 0.00000 0.00002 0.00002 2.94648 D27 0.80577 0.00000 0.00000 0.00006 0.00006 0.80583 D28 2.91556 0.00000 0.00000 0.00000 0.00000 2.91556 D29 0.89946 0.00000 0.00000 0.00000 0.00000 0.89946 D30 -1.24123 0.00000 0.00000 0.00003 0.00003 -1.24119 D31 -1.18318 0.00000 0.00000 -0.00001 -0.00001 -1.18318 D32 0.87583 0.00000 0.00000 0.00000 0.00000 0.87583 D33 2.93126 0.00000 0.00000 0.00003 0.00003 2.93130 D34 1.04696 0.00000 0.00000 -0.00001 -0.00001 1.04695 D35 -1.05414 0.00000 0.00000 0.00000 0.00000 -1.05415 D36 3.14107 0.00000 0.00000 -0.00001 -0.00001 3.14105 D37 -3.13415 0.00000 0.00000 0.00004 0.00004 -3.13411 D38 1.04793 0.00000 0.00000 0.00005 0.00005 1.04798 D39 -1.04004 0.00000 0.00000 0.00004 0.00004 -1.04000 D40 -1.08024 0.00000 0.00000 0.00003 0.00003 -1.08021 D41 3.10184 0.00000 0.00000 0.00004 0.00004 3.10188 D42 1.01387 0.00000 0.00000 0.00003 0.00003 1.01390 D43 -1.88222 0.00000 0.00000 -0.00012 -0.00012 -1.88234 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-7.598421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5317 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4562 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0951 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5207 -DE/DX = 0.0 ! ! R10 R(7,18) 1.421 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3005 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4247 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9625 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8714 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8041 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.2265 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7434 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3402 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8109 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8057 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.4886 -DE/DX = 0.0 ! ! A9 A(2,5,16) 110.2876 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6466 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.272 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.7999 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9901 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.7759 -DE/DX = 0.0 ! ! A15 A(5,7,18) 109.6437 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6434 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.9234 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.7452 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6895 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.7948 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9324 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8933 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.1452 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1737 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.1318 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9273 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7498 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1735 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9496 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.777 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.1197 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.6515 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.3052 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.5896 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 57.4705 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.0211 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.1439 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.796 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.7546 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.6514 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.7115 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.738 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 173.6914 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 51.0652 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -67.7567 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -61.127 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 176.2467 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 57.4249 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 52.1405 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -70.4858 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 170.6924 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 72.0586 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -48.1001 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -163.0372 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 46.0645 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -69.4497 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 167.8979 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -75.6663 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 168.8195 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 46.1671 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 167.0495 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 51.5354 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -71.117 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -67.791 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 50.1814 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 167.9489 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.9864 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.398 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.9699 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.5734 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.0422 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.5899 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.8932 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.7224 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.0903 -DE/DX = 0.0 ! ! 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BOOK OF COMMON PRAYER Job cpu time: 3 days 14 hours 32 minutes 44.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 06:14:46 2017.