Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136848/Gau-45638.inp" -scrdir="/scratch/8136848/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 45645. 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 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2ts13.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.73189 1.33465 0.79904 1 -2.3565 1.16257 -0.08073 1 -2.14885 0.75904 1.63137 1 -1.76039 2.39821 1.05555 6 -0.29172 0.91558 0.53741 1 0.34588 1.15879 1.39979 6 -0.08008 -0.59963 0.21971 1 -0.28405 -1.1692 1.13938 6 1.32402 -0.88236 -0.28214 1 1.68305 0.42012 -0.67692 1 1.34206 -1.42522 -1.22986 6 2.36192 -1.29688 0.73294 1 2.14404 -2.30205 1.12854 1 3.36167 -1.3296 0.28688 1 2.39499 -0.60907 1.58659 8 0.16068 1.68399 -0.58075 8 1.57516 1.56947 -0.64958 1 -2.37306 -2.28955 -0.5076 8 -0.96405 -1.0755 -0.8068 8 -2.25209 -1.37822 -0.18471 Add virtual bond connecting atoms O17 and H10 Dist= 2.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5225 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5626 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4302 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5176 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4358 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5098 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1547 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.102 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0968 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4208 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9744 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4621 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1631 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0803 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0408 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8395 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.259 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4137 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6582 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.4651 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.599 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.1799 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1115 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.6142 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.8642 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.9131 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 112.5418 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5662 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.1632 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.75 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.2511 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.7001 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.8184 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.8474 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.2167 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.8294 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.4243 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.3721 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.9513 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.029 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.0433 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.8666 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.3249 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 175.8783 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -62.1708 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 58.5514 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -64.2538 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 57.6971 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 178.4193 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 55.4187 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 177.3696 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -61.9082 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -68.9746 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 169.1902 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 50.2598 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 54.8214 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -67.0138 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 174.0558 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 171.4033 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 49.5681 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -69.3623 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 165.8941 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 46.8934 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.0885 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -127.0201 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 93.4317 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 112.7089 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -26.8392 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -4.147 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -143.6952 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -81.9779 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 37.0822 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 155.5496 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 68.955 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -171.6022 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -50.8278 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -69.5758 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 49.867 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 170.6415 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 54.7278 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -127.6446 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731890 1.334647 0.799040 2 1 0 -2.356497 1.162570 -0.080727 3 1 0 -2.148850 0.759035 1.631374 4 1 0 -1.760389 2.398206 1.055549 5 6 0 -0.291722 0.915575 0.537410 6 1 0 0.345884 1.158794 1.399789 7 6 0 -0.080076 -0.599630 0.219705 8 1 0 -0.284047 -1.169202 1.139381 9 6 0 1.324016 -0.882364 -0.282137 10 1 0 1.683053 0.420122 -0.676921 11 1 0 1.342062 -1.425220 -1.229860 12 6 0 2.361922 -1.296883 0.732939 13 1 0 2.144042 -2.302051 1.128544 14 1 0 3.361671 -1.329599 0.286877 15 1 0 2.394989 -0.609072 1.586592 16 8 0 0.160675 1.683987 -0.580745 17 8 0 1.575161 1.569473 -0.649584 18 1 0 -2.373064 -2.289549 -0.507601 19 8 0 -0.964046 -1.075501 -0.806802 20 8 0 -2.252085 -1.378222 -0.184710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092582 0.000000 3 H 1.094516 1.771228 0.000000 4 H 1.094425 1.781366 1.780269 0.000000 5 C 1.522549 2.169423 2.161061 2.150266 0.000000 6 H 2.170016 3.081364 2.537151 2.468001 1.099725 7 C 2.608744 2.894426 2.849317 3.536822 1.562555 8 H 2.912274 3.349757 2.727205 3.861737 2.169959 9 C 3.927167 4.215270 4.291447 4.697350 2.552421 10 H 3.831012 4.150258 4.486264 4.332616 2.370614 11 H 4.602443 4.657950 5.014389 5.428341 3.357352 12 C 4.867095 5.382791 5.037961 5.545377 3.460495 13 H 5.325129 5.806960 5.296415 6.110837 4.078664 14 H 5.771038 6.248479 6.044494 6.381449 4.295446 15 H 4.629191 5.338098 4.745545 5.156830 3.262476 16 O 2.368047 2.618788 3.329101 2.622604 1.430172 17 O 3.618044 3.993382 4.441603 3.836687 2.306900 18 H 3.905536 3.478451 3.730865 4.979343 3.961925 19 O 2.996185 2.734057 3.273222 4.021089 2.494656 20 O 2.932239 2.545062 2.806543 4.005174 3.102577 6 7 8 9 10 6 H 0.000000 7 C 2.160115 0.000000 8 H 2.425735 1.100827 0.000000 9 C 2.819919 1.517649 2.165377 0.000000 10 H 2.578058 2.225411 3.113581 1.407562 0.000000 11 H 3.818973 2.192103 2.884975 1.092336 1.956350 12 C 3.246452 2.590931 2.680047 1.509786 2.323074 13 H 3.909526 2.944644 2.679381 2.162863 3.298854 14 H 4.065175 3.518947 3.747499 2.162368 2.609251 15 H 2.712762 2.827440 2.773261 2.171133 2.586423 16 O 2.057339 2.431787 3.361145 2.833494 1.980969 17 O 2.424811 2.863648 3.762631 2.491906 1.154728 18 H 4.787680 2.939829 2.886472 3.962247 4.880888 19 O 3.402504 1.435818 2.063688 2.355377 3.043171 20 O 3.961885 2.342516 2.381193 3.611629 4.354495 11 12 13 14 15 11 H 0.000000 12 C 2.215663 0.000000 13 H 2.640847 1.101970 0.000000 14 H 2.527539 1.095235 1.771069 0.000000 15 H 3.115631 1.096768 1.771711 1.772820 0.000000 16 O 3.388834 3.931519 4.769058 4.481165 3.866216 17 O 3.059288 3.278164 4.298146 3.531741 3.227795 18 H 3.882124 4.994439 4.804308 5.868550 5.472109 19 O 2.370531 3.671767 3.861373 4.469063 4.150784 20 O 3.743319 4.705078 4.680174 5.633739 5.032335 16 17 18 19 20 16 O 0.000000 17 O 1.420782 0.000000 18 H 4.713191 5.522743 0.000000 19 O 2.988457 3.669902 1.883817 0.000000 20 O 3.918594 4.853125 0.974377 1.462082 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731890 1.334647 0.799040 2 1 0 -2.356497 1.162570 -0.080727 3 1 0 -2.148850 0.759035 1.631374 4 1 0 -1.760389 2.398206 1.055549 5 6 0 -0.291722 0.915575 0.537410 6 1 0 0.345884 1.158794 1.399789 7 6 0 -0.080076 -0.599630 0.219705 8 1 0 -0.284047 -1.169202 1.139381 9 6 0 1.324016 -0.882364 -0.282137 10 1 0 1.683053 0.420122 -0.676921 11 1 0 1.342062 -1.425220 -1.229860 12 6 0 2.361922 -1.296883 0.732939 13 1 0 2.144042 -2.302051 1.128544 14 1 0 3.361671 -1.329598 0.286877 15 1 0 2.394989 -0.609072 1.586592 16 8 0 0.160675 1.683987 -0.580745 17 8 0 1.575161 1.569473 -0.649584 18 1 0 -2.373064 -2.289549 -0.507601 19 8 0 -0.964046 -1.075501 -0.806802 20 8 0 -2.252085 -1.378222 -0.184710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8239163 1.3866248 0.9513960 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 509.2877428210 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 = 509.2760421586 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-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) = -497.814308651 A.U. after 18 cycles NFock= 18 Conv=0.77D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 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 0.87344959D+02 **** Warning!!: The largest beta MO coefficient is 0.78903785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-01 9.12D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D-03 1.37D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.50D-04 3.01D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 4.19D-06 3.25D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 6.67D-08 4.12D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-09 4.68D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-11 2.77D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-13 2.87D-08. 25 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.62D-14 1.33D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.06D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 477 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32627 -19.32362 -19.31386 -19.30463 -10.36408 Alpha occ. eigenvalues -- -10.35376 -10.32662 -10.30262 -10.28207 -1.23343 Alpha occ. eigenvalues -- -1.22442 -1.03588 -0.99214 -0.90759 -0.84727 Alpha occ. eigenvalues -- -0.79289 -0.72097 -0.69277 -0.62782 -0.62485 Alpha occ. eigenvalues -- -0.58433 -0.58024 -0.55105 -0.54428 -0.52410 Alpha occ. eigenvalues -- -0.50786 -0.49171 -0.48264 -0.47918 -0.46632 Alpha occ. eigenvalues -- -0.44792 -0.44220 -0.43217 -0.40721 -0.36101 Alpha occ. eigenvalues -- -0.35009 -0.30410 Alpha virt. eigenvalues -- 0.02362 0.03323 0.03531 0.04264 0.05055 Alpha virt. eigenvalues -- 0.05253 0.05629 0.06422 0.06617 0.07731 Alpha virt. eigenvalues -- 0.08062 0.08311 0.09789 0.10208 0.11149 Alpha virt. eigenvalues -- 0.11498 0.11633 0.11938 0.12556 0.13037 Alpha virt. eigenvalues -- 0.13199 0.14065 0.14519 0.14856 0.15252 Alpha virt. eigenvalues -- 0.15497 0.15654 0.15717 0.16571 0.17591 Alpha virt. eigenvalues -- 0.17983 0.18671 0.19545 0.19850 0.20175 Alpha virt. eigenvalues -- 0.21180 0.21853 0.22427 0.22982 0.23428 Alpha virt. eigenvalues -- 0.23836 0.24485 0.24593 0.25061 0.25377 Alpha virt. eigenvalues -- 0.25770 0.26504 0.26960 0.27541 0.27772 Alpha virt. eigenvalues -- 0.27975 0.29423 0.29936 0.30086 0.30330 Alpha virt. eigenvalues -- 0.31269 0.31744 0.31990 0.32565 0.33036 Alpha virt. eigenvalues -- 0.33637 0.34569 0.34844 0.35294 0.35496 Alpha virt. eigenvalues -- 0.36010 0.36492 0.37272 0.37785 0.37947 Alpha virt. eigenvalues -- 0.38312 0.38800 0.39297 0.39843 0.40045 Alpha virt. eigenvalues -- 0.40646 0.41410 0.41876 0.42036 0.42301 Alpha virt. eigenvalues -- 0.42818 0.42981 0.43798 0.44206 0.44678 Alpha virt. eigenvalues -- 0.45003 0.45944 0.46136 0.46602 0.46625 Alpha virt. eigenvalues -- 0.47475 0.48312 0.49007 0.49440 0.50261 Alpha virt. eigenvalues -- 0.50705 0.51144 0.52276 0.52771 0.53295 Alpha virt. eigenvalues -- 0.53815 0.54186 0.54739 0.55299 0.55620 Alpha virt. eigenvalues -- 0.55832 0.56646 0.57021 0.57685 0.57869 Alpha virt. eigenvalues -- 0.58261 0.59237 0.60233 0.60557 0.61432 Alpha virt. eigenvalues -- 0.61926 0.62876 0.63125 0.63877 0.64252 Alpha virt. eigenvalues -- 0.65020 0.66283 0.67569 0.67957 0.69457 Alpha virt. eigenvalues -- 0.69702 0.71439 0.72146 0.72857 0.73541 Alpha virt. eigenvalues -- 0.73912 0.74542 0.75306 0.75794 0.76264 Alpha virt. eigenvalues -- 0.76668 0.78104 0.78818 0.79191 0.80481 Alpha virt. eigenvalues -- 0.80971 0.81501 0.81685 0.82514 0.82971 Alpha virt. eigenvalues -- 0.83639 0.84289 0.85435 0.85737 0.86547 Alpha virt. eigenvalues -- 0.87009 0.87508 0.87878 0.89325 0.89910 Alpha virt. eigenvalues -- 0.90023 0.90738 0.91153 0.91719 0.92189 Alpha virt. eigenvalues -- 0.93246 0.93445 0.93805 0.94353 0.95032 Alpha virt. eigenvalues -- 0.96089 0.96330 0.97696 0.98066 0.98863 Alpha virt. eigenvalues -- 0.99490 0.99673 1.00142 1.01357 1.01766 Alpha virt. eigenvalues -- 1.02778 1.02945 1.03647 1.04485 1.04855 Alpha virt. eigenvalues -- 1.05453 1.06629 1.07661 1.07868 1.08195 Alpha virt. eigenvalues -- 1.08852 1.09691 1.10652 1.11159 1.11720 Alpha virt. eigenvalues -- 1.12517 1.13091 1.13601 1.14831 1.15533 Alpha virt. eigenvalues -- 1.15890 1.16108 1.17063 1.17603 1.17997 Alpha virt. eigenvalues -- 1.18856 1.19544 1.19874 1.21191 1.21849 Alpha virt. eigenvalues -- 1.22789 1.23179 1.25292 1.26157 1.26429 Alpha virt. eigenvalues -- 1.27420 1.28078 1.28692 1.29352 1.30076 Alpha virt. eigenvalues -- 1.31261 1.32340 1.32758 1.33233 1.34542 Alpha virt. eigenvalues -- 1.34971 1.35483 1.37112 1.38634 1.39122 Alpha virt. eigenvalues -- 1.39915 1.40086 1.40967 1.42146 1.43272 Alpha virt. eigenvalues -- 1.43321 1.44376 1.45440 1.45774 1.47363 Alpha virt. eigenvalues -- 1.47902 1.49028 1.49432 1.50017 1.50562 Alpha virt. eigenvalues -- 1.50878 1.52062 1.52893 1.53478 1.53983 Alpha virt. eigenvalues -- 1.54881 1.55651 1.56125 1.56462 1.57165 Alpha virt. eigenvalues -- 1.57729 1.58887 1.59186 1.59915 1.60835 Alpha virt. eigenvalues -- 1.61535 1.61989 1.62249 1.63228 1.64116 Alpha virt. eigenvalues -- 1.65132 1.66549 1.67204 1.67834 1.68549 Alpha virt. eigenvalues -- 1.69514 1.69954 1.70892 1.71698 1.71795 Alpha virt. eigenvalues -- 1.72903 1.73734 1.74388 1.74623 1.75632 Alpha virt. eigenvalues -- 1.77061 1.77502 1.78430 1.78592 1.79344 Alpha virt. eigenvalues -- 1.79847 1.81987 1.82796 1.83954 1.84524 Alpha virt. eigenvalues -- 1.85305 1.85997 1.87573 1.87984 1.88235 Alpha virt. eigenvalues -- 1.89288 1.90538 1.91334 1.92730 1.94874 Alpha virt. eigenvalues -- 1.95724 1.96604 1.97191 1.99077 1.99881 Alpha virt. eigenvalues -- 2.00755 2.01213 2.03146 2.04458 2.06456 Alpha virt. eigenvalues -- 2.07904 2.09277 2.09485 2.10570 2.10625 Alpha virt. eigenvalues -- 2.10990 2.11967 2.12682 2.14186 2.15228 Alpha virt. eigenvalues -- 2.15348 2.17411 2.17795 2.19592 2.20601 Alpha virt. eigenvalues -- 2.21652 2.22015 2.23466 2.24859 2.26737 Alpha virt. eigenvalues -- 2.27758 2.28622 2.30246 2.31834 2.33065 Alpha virt. eigenvalues -- 2.33855 2.34816 2.36384 2.37543 2.38831 Alpha virt. eigenvalues -- 2.39705 2.40249 2.42358 2.44093 2.44866 Alpha virt. eigenvalues -- 2.47001 2.47922 2.50907 2.51442 2.53610 Alpha virt. eigenvalues -- 2.54326 2.57151 2.57642 2.59243 2.60884 Alpha virt. eigenvalues -- 2.61691 2.63830 2.64795 2.65629 2.66926 Alpha virt. eigenvalues -- 2.68362 2.71298 2.73283 2.74402 2.76158 Alpha virt. eigenvalues -- 2.78448 2.80320 2.81736 2.82932 2.84287 Alpha virt. eigenvalues -- 2.85949 2.87787 2.89184 2.90562 2.91749 Alpha virt. eigenvalues -- 2.94361 2.95933 2.96789 2.97548 2.99528 Alpha virt. eigenvalues -- 3.01844 3.03200 3.06764 3.09468 3.10890 Alpha virt. eigenvalues -- 3.14187 3.16092 3.18172 3.19253 3.20820 Alpha virt. eigenvalues -- 3.21236 3.25122 3.26452 3.27117 3.27787 Alpha virt. eigenvalues -- 3.28704 3.30477 3.32987 3.35019 3.36358 Alpha virt. eigenvalues -- 3.36994 3.38243 3.39732 3.41653 3.42437 Alpha virt. eigenvalues -- 3.42869 3.44358 3.47012 3.47416 3.48875 Alpha virt. eigenvalues -- 3.49195 3.50471 3.51207 3.52610 3.53541 Alpha virt. eigenvalues -- 3.55218 3.55971 3.57439 3.59828 3.61082 Alpha virt. eigenvalues -- 3.62116 3.63380 3.63892 3.65620 3.67985 Alpha virt. eigenvalues -- 3.68172 3.69898 3.70923 3.71417 3.72056 Alpha virt. eigenvalues -- 3.74367 3.75992 3.77636 3.78480 3.79879 Alpha virt. eigenvalues -- 3.80742 3.82378 3.83857 3.85971 3.88763 Alpha virt. eigenvalues -- 3.89950 3.91568 3.92544 3.93104 3.93953 Alpha virt. eigenvalues -- 3.95308 3.96037 3.98316 3.99523 3.99816 Alpha virt. eigenvalues -- 4.01929 4.02956 4.03455 4.03792 4.05428 Alpha virt. eigenvalues -- 4.06671 4.08081 4.08513 4.09965 4.10861 Alpha virt. eigenvalues -- 4.12038 4.14127 4.15052 4.16253 4.17629 Alpha virt. eigenvalues -- 4.19278 4.20917 4.22650 4.23498 4.24463 Alpha virt. eigenvalues -- 4.25688 4.27198 4.28785 4.30565 4.32912 Alpha virt. eigenvalues -- 4.33033 4.36244 4.36941 4.38623 4.39786 Alpha virt. eigenvalues -- 4.40707 4.42758 4.45510 4.47180 4.48451 Alpha virt. eigenvalues -- 4.49244 4.50569 4.52892 4.54510 4.55281 Alpha virt. eigenvalues -- 4.57632 4.59098 4.60283 4.62021 4.63480 Alpha virt. eigenvalues -- 4.64592 4.64987 4.66232 4.66463 4.68808 Alpha virt. eigenvalues -- 4.70620 4.73079 4.73465 4.75061 4.77750 Alpha virt. eigenvalues -- 4.79959 4.81701 4.83235 4.84689 4.87368 Alpha virt. eigenvalues -- 4.90767 4.92562 4.93071 4.94369 4.95398 Alpha virt. eigenvalues -- 4.96219 4.97822 4.98017 4.99851 5.02852 Alpha virt. eigenvalues -- 5.03968 5.05254 5.06447 5.08211 5.10304 Alpha virt. eigenvalues -- 5.11363 5.12798 5.14104 5.15296 5.15796 Alpha virt. eigenvalues -- 5.17434 5.19942 5.21035 5.22342 5.24795 Alpha virt. eigenvalues -- 5.25733 5.28024 5.28436 5.30932 5.31908 Alpha virt. eigenvalues -- 5.35282 5.37103 5.38064 5.42208 5.43172 Alpha virt. eigenvalues -- 5.44477 5.49125 5.50681 5.53343 5.54852 Alpha virt. eigenvalues -- 5.57038 5.57314 5.61470 5.62730 5.65021 Alpha virt. eigenvalues -- 5.68671 5.71929 5.75200 5.77539 5.82747 Alpha virt. eigenvalues -- 5.87741 5.90280 5.91950 5.93403 5.95100 Alpha virt. eigenvalues -- 5.97909 6.00061 6.05000 6.11723 6.15274 Alpha virt. eigenvalues -- 6.25251 6.26708 6.30204 6.32729 6.34339 Alpha virt. eigenvalues -- 6.38441 6.39729 6.44638 6.46060 6.50033 Alpha virt. eigenvalues -- 6.51921 6.52943 6.55004 6.55436 6.61099 Alpha virt. eigenvalues -- 6.61717 6.63583 6.65525 6.68443 6.72309 Alpha virt. eigenvalues -- 6.73869 6.76000 6.79732 6.83408 6.84102 Alpha virt. eigenvalues -- 6.87503 6.91181 6.92450 6.95510 6.98173 Alpha virt. eigenvalues -- 6.98895 7.00874 7.04616 7.06187 7.08285 Alpha virt. eigenvalues -- 7.08812 7.12263 7.15064 7.17188 7.20935 Alpha virt. eigenvalues -- 7.23322 7.29798 7.34571 7.40395 7.45326 Alpha virt. eigenvalues -- 7.52945 7.60299 7.60796 7.65697 7.82293 Alpha virt. eigenvalues -- 7.85575 7.91074 8.02679 8.14291 8.28376 Alpha virt. eigenvalues -- 8.42126 14.35948 14.78643 14.95699 15.37803 Alpha virt. eigenvalues -- 16.96816 17.38001 18.02780 18.25876 18.98317 Beta occ. eigenvalues -- -19.32620 -19.32354 -19.31242 -19.29524 -10.36429 Beta occ. eigenvalues -- -10.35333 -10.31839 -10.30290 -10.28208 -1.23209 Beta occ. eigenvalues -- -1.21429 -1.03435 -0.97649 -0.89497 -0.84242 Beta occ. eigenvalues -- -0.79073 -0.71070 -0.68194 -0.62531 -0.61707 Beta occ. eigenvalues -- -0.57743 -0.57387 -0.54859 -0.52988 -0.51529 Beta occ. eigenvalues -- -0.49741 -0.48883 -0.47738 -0.47638 -0.45744 Beta occ. eigenvalues -- -0.44472 -0.43821 -0.41844 -0.39497 -0.35785 Beta occ. eigenvalues -- -0.33432 Beta virt. eigenvalues -- -0.04252 0.02527 0.03407 0.03623 0.04412 Beta virt. eigenvalues -- 0.05168 0.05352 0.05719 0.06478 0.06763 Beta virt. eigenvalues -- 0.07802 0.08226 0.08389 0.09913 0.10302 Beta virt. eigenvalues -- 0.11266 0.11592 0.11787 0.12221 0.12652 Beta virt. eigenvalues -- 0.13232 0.13306 0.14220 0.14619 0.14909 Beta virt. eigenvalues -- 0.15361 0.15625 0.15702 0.15853 0.16657 Beta virt. eigenvalues -- 0.17653 0.18127 0.18765 0.19731 0.19998 Beta virt. eigenvalues -- 0.20445 0.21305 0.21994 0.22639 0.23088 Beta virt. eigenvalues -- 0.23571 0.24076 0.24639 0.24794 0.25188 Beta virt. eigenvalues -- 0.25564 0.25992 0.26676 0.27185 0.27680 Beta virt. eigenvalues -- 0.27959 0.28069 0.29483 0.30103 0.30226 Beta virt. eigenvalues -- 0.30532 0.31365 0.32045 0.32131 0.32623 Beta virt. eigenvalues -- 0.33166 0.33789 0.34685 0.34932 0.35452 Beta virt. eigenvalues -- 0.35559 0.36157 0.36624 0.37423 0.38005 Beta virt. eigenvalues -- 0.38262 0.38499 0.38986 0.39415 0.39987 Beta virt. eigenvalues -- 0.40118 0.41089 0.41922 0.42109 0.42250 Beta virt. eigenvalues -- 0.42350 0.42935 0.43089 0.43847 0.44306 Beta virt. eigenvalues -- 0.44758 0.45128 0.46125 0.46333 0.46707 Beta virt. eigenvalues -- 0.46863 0.47597 0.48430 0.49064 0.49529 Beta virt. eigenvalues -- 0.50350 0.51091 0.51191 0.52465 0.52844 Beta virt. eigenvalues -- 0.53374 0.53998 0.54287 0.55025 0.55450 Beta virt. eigenvalues -- 0.55699 0.55910 0.56727 0.57091 0.57858 Beta virt. eigenvalues -- 0.58055 0.58360 0.59360 0.60561 0.60642 Beta virt. eigenvalues -- 0.61623 0.61992 0.63068 0.63250 0.64056 Beta virt. eigenvalues -- 0.64334 0.65058 0.66401 0.67622 0.68089 Beta virt. eigenvalues -- 0.69505 0.69785 0.71533 0.72267 0.73015 Beta virt. eigenvalues -- 0.73695 0.74068 0.74736 0.75378 0.75899 Beta virt. eigenvalues -- 0.76304 0.76735 0.78199 0.78917 0.79263 Beta virt. eigenvalues -- 0.80591 0.81067 0.81616 0.81805 0.82586 Beta virt. eigenvalues -- 0.83058 0.83690 0.84345 0.85590 0.85832 Beta virt. eigenvalues -- 0.86642 0.87094 0.87634 0.87930 0.89441 Beta virt. eigenvalues -- 0.90010 0.90143 0.90904 0.91185 0.91810 Beta virt. eigenvalues -- 0.92238 0.93328 0.93548 0.93966 0.94505 Beta virt. eigenvalues -- 0.95193 0.96156 0.96461 0.97782 0.98182 Beta virt. eigenvalues -- 0.99080 0.99551 0.99777 1.00281 1.01427 Beta virt. eigenvalues -- 1.01831 1.02825 1.03011 1.03741 1.04561 Beta virt. eigenvalues -- 1.04923 1.05563 1.06678 1.07751 1.07958 Beta virt. eigenvalues -- 1.08389 1.08986 1.09783 1.10674 1.11320 Beta virt. eigenvalues -- 1.11822 1.12729 1.13160 1.13648 1.14908 Beta virt. eigenvalues -- 1.15664 1.15984 1.16243 1.17162 1.17624 Beta virt. eigenvalues -- 1.18040 1.19018 1.19559 1.19950 1.21301 Beta virt. eigenvalues -- 1.21860 1.22878 1.23263 1.25363 1.26198 Beta virt. eigenvalues -- 1.26488 1.27464 1.28236 1.28733 1.29422 Beta virt. eigenvalues -- 1.30104 1.31325 1.32452 1.32839 1.33289 Beta virt. eigenvalues -- 1.34654 1.35071 1.35586 1.37169 1.38699 Beta virt. eigenvalues -- 1.39187 1.40020 1.40202 1.41017 1.42264 Beta virt. eigenvalues -- 1.43373 1.43433 1.44426 1.45605 1.45854 Beta virt. eigenvalues -- 1.47456 1.48122 1.49117 1.49545 1.50100 Beta virt. eigenvalues -- 1.50707 1.51126 1.52180 1.53107 1.53631 Beta virt. eigenvalues -- 1.54091 1.55014 1.55750 1.56225 1.56757 Beta virt. eigenvalues -- 1.57247 1.57867 1.58962 1.59300 1.60076 Beta virt. eigenvalues -- 1.61091 1.61634 1.62127 1.62360 1.63375 Beta virt. eigenvalues -- 1.64241 1.65199 1.66757 1.67307 1.68061 Beta virt. eigenvalues -- 1.68657 1.69719 1.70158 1.71156 1.71853 Beta virt. eigenvalues -- 1.71958 1.73044 1.73977 1.74636 1.74807 Beta virt. eigenvalues -- 1.75800 1.77141 1.77672 1.78585 1.78681 Beta virt. eigenvalues -- 1.79450 1.80061 1.82080 1.82916 1.84097 Beta virt. eigenvalues -- 1.84765 1.85584 1.86068 1.87747 1.88111 Beta virt. eigenvalues -- 1.88402 1.89370 1.90743 1.91581 1.93030 Beta virt. eigenvalues -- 1.95007 1.95924 1.96849 1.97365 1.99223 Beta virt. eigenvalues -- 2.00041 2.00993 2.01424 2.03390 2.04645 Beta virt. eigenvalues -- 2.06698 2.08157 2.09394 2.09973 2.10674 Beta virt. eigenvalues -- 2.10738 2.11081 2.12191 2.12863 2.14320 Beta virt. eigenvalues -- 2.15383 2.15535 2.17694 2.17932 2.19951 Beta virt. eigenvalues -- 2.20850 2.21836 2.22299 2.23849 2.25041 Beta virt. eigenvalues -- 2.27066 2.27930 2.28750 2.30506 2.32039 Beta virt. eigenvalues -- 2.33381 2.34062 2.34939 2.36770 2.37839 Beta virt. eigenvalues -- 2.39046 2.39917 2.40440 2.42561 2.44376 Beta virt. eigenvalues -- 2.45081 2.47260 2.48073 2.51145 2.51655 Beta virt. eigenvalues -- 2.53736 2.54692 2.57593 2.57987 2.59537 Beta virt. eigenvalues -- 2.61148 2.61909 2.63944 2.64990 2.65965 Beta virt. eigenvalues -- 2.67153 2.68595 2.71432 2.73469 2.74594 Beta virt. eigenvalues -- 2.76348 2.78657 2.80533 2.82078 2.83142 Beta virt. eigenvalues -- 2.84431 2.86151 2.87985 2.89626 2.90910 Beta virt. eigenvalues -- 2.91857 2.94900 2.96137 2.97178 2.97790 Beta virt. eigenvalues -- 2.99835 3.02322 3.03388 3.07039 3.09673 Beta virt. eigenvalues -- 3.11072 3.14411 3.16266 3.18464 3.19503 Beta virt. eigenvalues -- 3.21112 3.21473 3.25413 3.26759 3.27313 Beta virt. eigenvalues -- 3.28119 3.29044 3.30646 3.33412 3.35382 Beta virt. eigenvalues -- 3.36604 3.37413 3.38608 3.40022 3.42073 Beta virt. eigenvalues -- 3.42869 3.43176 3.44692 3.47162 3.47701 Beta virt. eigenvalues -- 3.49168 3.49775 3.50839 3.51405 3.52743 Beta virt. eigenvalues -- 3.53743 3.55500 3.56320 3.57593 3.60306 Beta virt. eigenvalues -- 3.61344 3.62435 3.63744 3.64082 3.66083 Beta virt. eigenvalues -- 3.68131 3.68590 3.70171 3.71188 3.71703 Beta virt. eigenvalues -- 3.72304 3.75093 3.76448 3.77977 3.78940 Beta virt. eigenvalues -- 3.80507 3.80980 3.83047 3.84224 3.86299 Beta virt. eigenvalues -- 3.89007 3.90388 3.91765 3.92804 3.93373 Beta virt. eigenvalues -- 3.94368 3.95515 3.96388 3.98603 3.99833 Beta virt. eigenvalues -- 4.00106 4.02227 4.03294 4.03606 4.04041 Beta virt. eigenvalues -- 4.05986 4.06881 4.08485 4.08754 4.10465 Beta virt. eigenvalues -- 4.11113 4.12544 4.14468 4.15359 4.16454 Beta virt. eigenvalues -- 4.18164 4.19855 4.21069 4.23044 4.23934 Beta virt. eigenvalues -- 4.24656 4.26083 4.27621 4.29086 4.30824 Beta virt. eigenvalues -- 4.33167 4.33223 4.36560 4.37100 4.39135 Beta virt. eigenvalues -- 4.40068 4.40859 4.43098 4.45687 4.47417 Beta virt. eigenvalues -- 4.48651 4.49355 4.50804 4.53118 4.54776 Beta virt. eigenvalues -- 4.55565 4.57933 4.59353 4.60498 4.62344 Beta virt. eigenvalues -- 4.63631 4.64959 4.65200 4.66501 4.66713 Beta virt. eigenvalues -- 4.69128 4.70867 4.73239 4.73791 4.75306 Beta virt. eigenvalues -- 4.78063 4.80154 4.81926 4.83393 4.84896 Beta virt. eigenvalues -- 4.87653 4.90999 4.92913 4.93521 4.94656 Beta virt. eigenvalues -- 4.95604 4.96434 4.98012 4.98232 5.00116 Beta virt. eigenvalues -- 5.03149 5.04113 5.05525 5.06693 5.08494 Beta virt. eigenvalues -- 5.10501 5.11552 5.12779 5.14499 5.15584 Beta virt. eigenvalues -- 5.16036 5.17755 5.20357 5.21363 5.22668 Beta virt. eigenvalues -- 5.25096 5.26087 5.28179 5.28635 5.31158 Beta virt. eigenvalues -- 5.32124 5.35439 5.37511 5.38392 5.42649 Beta virt. eigenvalues -- 5.43586 5.44806 5.49479 5.50834 5.53521 Beta virt. eigenvalues -- 5.55200 5.57459 5.57616 5.61747 5.62990 Beta virt. eigenvalues -- 5.65224 5.69047 5.72486 5.75816 5.77882 Beta virt. eigenvalues -- 5.83156 5.88329 5.90390 5.92201 5.93706 Beta virt. eigenvalues -- 5.95240 5.98141 6.00230 6.05101 6.11952 Beta virt. eigenvalues -- 6.15388 6.25822 6.26830 6.30423 6.33533 Beta virt. eigenvalues -- 6.35048 6.38814 6.39979 6.45062 6.46413 Beta virt. eigenvalues -- 6.50459 6.52312 6.53098 6.55078 6.55562 Beta virt. eigenvalues -- 6.61336 6.62389 6.64120 6.65719 6.68781 Beta virt. eigenvalues -- 6.73376 6.74162 6.76254 6.80081 6.83546 Beta virt. eigenvalues -- 6.84230 6.87628 6.91898 6.93492 6.95621 Beta virt. eigenvalues -- 6.98569 6.99361 7.01102 7.05891 7.06466 Beta virt. eigenvalues -- 7.08938 7.09890 7.12644 7.15917 7.17433 Beta virt. eigenvalues -- 7.21191 7.25377 7.30163 7.35429 7.41072 Beta virt. eigenvalues -- 7.46068 7.53770 7.60655 7.62047 7.65740 Beta virt. eigenvalues -- 7.83195 7.86071 7.92747 8.04277 8.14338 Beta virt. eigenvalues -- 8.28412 8.42601 14.37152 14.78737 14.95905 Beta virt. eigenvalues -- 15.37819 16.97203 17.38064 18.02815 18.26752 Beta virt. eigenvalues -- 18.98339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.316176 0.332264 0.327424 0.554028 -0.326249 -0.179078 2 H 0.332264 0.409093 -0.019268 -0.014562 -0.016033 0.005577 3 H 0.327424 -0.019268 0.363434 -0.018366 0.021003 0.007160 4 H 0.554028 -0.014562 -0.018366 0.474622 -0.118905 -0.055446 5 C -0.326249 -0.016033 0.021003 -0.118905 5.813915 0.389627 6 H -0.179078 0.005577 0.007160 -0.055446 0.389627 0.589094 7 C -0.009891 -0.036545 0.015450 -0.004490 -0.191965 -0.055203 8 H 0.004217 0.007572 -0.005549 -0.002516 0.027283 -0.000766 9 C -0.034651 0.002437 0.004926 -0.003227 0.039992 0.000616 10 H 0.011050 -0.000002 0.000950 -0.000108 -0.040582 -0.013799 11 H -0.004302 -0.001514 0.000153 -0.000359 0.021769 0.009102 12 C -0.011454 0.001192 -0.001684 -0.001451 -0.016717 0.012085 13 H 0.000771 0.000012 0.000257 -0.000142 -0.010512 -0.003681 14 H -0.000729 0.000125 -0.000039 -0.000174 -0.001719 -0.000340 15 H -0.000076 0.000052 -0.000585 0.000629 0.009365 0.006794 16 O 0.053728 0.017176 -0.007530 0.013702 -0.192518 -0.073927 17 O -0.008852 -0.003571 0.000788 0.000496 -0.072821 0.017970 18 H 0.001798 0.001290 0.000498 -0.000265 -0.014434 -0.000684 19 O 0.056805 0.019012 -0.012356 0.009179 0.098632 0.003482 20 O -0.028741 -0.021666 0.010343 -0.004362 0.033887 0.005189 7 8 9 10 11 12 1 C -0.009891 0.004217 -0.034651 0.011050 -0.004302 -0.011454 2 H -0.036545 0.007572 0.002437 -0.000002 -0.001514 0.001192 3 H 0.015450 -0.005549 0.004926 0.000950 0.000153 -0.001684 4 H -0.004490 -0.002516 -0.003227 -0.000108 -0.000359 -0.001451 5 C -0.191965 0.027283 0.039992 -0.040582 0.021769 -0.016717 6 H -0.055203 -0.000766 0.000616 -0.013799 0.009102 0.012085 7 C 6.088422 0.194560 -0.143346 0.080718 -0.240511 0.015974 8 H 0.194560 0.531808 -0.121092 -0.009215 -0.004119 0.024603 9 C -0.143346 -0.121092 6.417224 0.159375 0.372722 -0.043823 10 H 0.080718 -0.009215 0.159375 0.427224 -0.082783 -0.009363 11 H -0.240511 -0.004119 0.372722 -0.082783 0.707318 -0.084027 12 C 0.015974 0.024603 -0.043823 -0.009363 -0.084027 5.851873 13 H 0.019382 -0.004991 -0.016401 0.006203 -0.015306 0.393479 14 H 0.009087 0.002406 -0.012748 0.002098 -0.024957 0.443497 15 H -0.021248 -0.005997 -0.001494 -0.014222 0.012450 0.327791 16 O 0.061698 0.005791 0.079491 0.034106 0.014575 0.001416 17 O 0.113900 -0.009203 -0.253182 0.038152 -0.041017 0.020585 18 H 0.002371 0.013435 0.008289 0.000578 -0.003428 0.001354 19 O -0.319335 -0.042840 -0.032044 -0.013956 0.077069 0.002666 20 O -0.077904 0.003668 -0.007463 -0.001568 -0.002702 -0.001319 13 14 15 16 17 18 1 C 0.000771 -0.000729 -0.000076 0.053728 -0.008852 0.001798 2 H 0.000012 0.000125 0.000052 0.017176 -0.003571 0.001290 3 H 0.000257 -0.000039 -0.000585 -0.007530 0.000788 0.000498 4 H -0.000142 -0.000174 0.000629 0.013702 0.000496 -0.000265 5 C -0.010512 -0.001719 0.009365 -0.192518 -0.072821 -0.014434 6 H -0.003681 -0.000340 0.006794 -0.073927 0.017970 -0.000684 7 C 0.019382 0.009087 -0.021248 0.061698 0.113900 0.002371 8 H -0.004991 0.002406 -0.005997 0.005791 -0.009203 0.013435 9 C -0.016401 -0.012748 -0.001494 0.079491 -0.253182 0.008289 10 H 0.006203 0.002098 -0.014222 0.034106 0.038152 0.000578 11 H -0.015306 -0.024957 0.012450 0.014575 -0.041017 -0.003428 12 C 0.393479 0.443497 0.327791 0.001416 0.020585 0.001354 13 H 0.367134 0.015973 -0.018103 0.000708 -0.000147 -0.000056 14 H 0.015973 0.371569 -0.013494 -0.000720 0.001441 0.000055 15 H -0.018103 -0.013494 0.394167 -0.003833 0.016352 0.000131 16 O 0.000708 -0.000720 -0.003833 8.740364 -0.238434 0.000351 17 O -0.000147 0.001441 0.016352 -0.238434 8.959518 -0.000006 18 H -0.000056 0.000055 0.000131 0.000351 -0.000006 0.724221 19 O -0.002048 0.000448 -0.002172 -0.026219 0.006099 0.015141 20 O -0.001409 -0.000088 0.000322 0.001674 0.000077 0.108149 19 20 1 C 0.056805 -0.028741 2 H 0.019012 -0.021666 3 H -0.012356 0.010343 4 H 0.009179 -0.004362 5 C 0.098632 0.033887 6 H 0.003482 0.005189 7 C -0.319335 -0.077904 8 H -0.042840 0.003668 9 C -0.032044 -0.007463 10 H -0.013956 -0.001568 11 H 0.077069 -0.002702 12 C 0.002666 -0.001319 13 H -0.002048 -0.001409 14 H 0.000448 -0.000088 15 H -0.002172 0.000322 16 O -0.026219 0.001674 17 O 0.006099 0.000077 18 H 0.015141 0.108149 19 O 8.813533 -0.143295 20 O -0.143295 8.414834 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022590 0.001112 -0.005648 0.007100 -0.042972 0.000181 2 H 0.001112 -0.000466 0.000621 0.000456 -0.004290 0.000029 3 H -0.005648 0.000621 0.000467 -0.001433 0.009143 -0.000184 4 H 0.007100 0.000456 -0.001433 0.002955 -0.013852 -0.000272 5 C -0.042972 -0.004290 0.009143 -0.013852 0.138753 -0.007452 6 H 0.000181 0.000029 -0.000184 -0.000272 -0.007452 0.002460 7 C 0.024562 0.003727 -0.004683 0.004357 -0.064830 0.008865 8 H -0.002187 -0.000323 0.000893 0.000001 0.000610 -0.001570 9 C -0.017433 -0.002481 0.001901 -0.002159 0.073824 -0.008946 10 H 0.000501 0.000099 -0.000423 0.000246 -0.007664 0.000941 11 H -0.001509 -0.000151 0.000134 -0.000154 0.003969 -0.000351 12 C 0.000217 0.000081 0.000126 0.000026 -0.002562 0.000095 13 H -0.000127 0.000009 -0.000018 0.000002 0.000106 0.000261 14 H 0.000080 0.000009 0.000015 -0.000007 -0.000243 -0.000063 15 H -0.000001 -0.000023 0.000032 -0.000027 -0.000339 -0.000160 16 O 0.003643 -0.000194 -0.000337 0.003146 -0.013954 -0.001936 17 O 0.008485 0.001074 -0.000404 0.000190 -0.019164 0.003697 18 H -0.000211 0.000009 0.000035 -0.000010 0.000630 0.000022 19 O -0.000181 -0.000150 0.000192 -0.000045 -0.000480 -0.000059 20 O 0.001868 0.000167 -0.000482 0.000214 -0.002758 0.000127 7 8 9 10 11 12 1 C 0.024562 -0.002187 -0.017433 0.000501 -0.001509 0.000217 2 H 0.003727 -0.000323 -0.002481 0.000099 -0.000151 0.000081 3 H -0.004683 0.000893 0.001901 -0.000423 0.000134 0.000126 4 H 0.004357 0.000001 -0.002159 0.000246 -0.000154 0.000026 5 C -0.064830 0.000610 0.073824 -0.007664 0.003969 -0.002562 6 H 0.008865 -0.001570 -0.008946 0.000941 -0.000351 0.000095 7 C 0.049491 0.006851 -0.151925 0.011647 -0.009615 0.013919 8 H 0.006851 0.025833 -0.001268 -0.002525 0.001477 0.002642 9 C -0.151925 -0.001268 0.910948 -0.014374 0.054166 -0.027683 10 H 0.011647 -0.002525 -0.014374 -0.101856 0.005724 0.000690 11 H -0.009615 0.001477 0.054166 0.005724 -0.049612 0.005466 12 C 0.013919 0.002642 -0.027683 0.000690 0.005466 -0.008298 13 H 0.000807 0.000775 -0.006350 -0.001470 0.001351 0.012580 14 H 0.001444 0.000129 -0.008705 0.002412 0.000486 0.002912 15 H 0.000942 -0.000431 0.001617 0.001958 -0.000956 -0.000653 16 O -0.018615 0.001300 0.042520 -0.005977 0.002931 0.000234 17 O 0.057192 -0.000371 -0.166383 -0.006300 -0.010232 0.002297 18 H -0.000843 0.000172 0.000210 -0.000017 -0.000037 0.000058 19 O 0.003258 -0.000430 -0.000978 -0.000069 0.001725 -0.000898 20 O 0.002492 -0.002634 -0.000388 0.000513 -0.000279 -0.000251 13 14 15 16 17 18 1 C -0.000127 0.000080 -0.000001 0.003643 0.008485 -0.000211 2 H 0.000009 0.000009 -0.000023 -0.000194 0.001074 0.000009 3 H -0.000018 0.000015 0.000032 -0.000337 -0.000404 0.000035 4 H 0.000002 -0.000007 -0.000027 0.003146 0.000190 -0.000010 5 C 0.000106 -0.000243 -0.000339 -0.013954 -0.019164 0.000630 6 H 0.000261 -0.000063 -0.000160 -0.001936 0.003697 0.000022 7 C 0.000807 0.001444 0.000942 -0.018615 0.057192 -0.000843 8 H 0.000775 0.000129 -0.000431 0.001300 -0.000371 0.000172 9 C -0.006350 -0.008705 0.001617 0.042520 -0.166383 0.000210 10 H -0.001470 0.002412 0.001958 -0.005977 -0.006300 -0.000017 11 H 0.001351 0.000486 -0.000956 0.002931 -0.010232 -0.000037 12 C 0.012580 0.002912 -0.000653 0.000234 0.002297 0.000058 13 H 0.010813 0.000937 0.001020 -0.000192 0.000705 -0.000006 14 H 0.000937 0.001482 0.000772 -0.000133 0.000895 0.000001 15 H 0.001020 0.000772 0.001924 0.000254 -0.000588 0.000006 16 O -0.000192 -0.000133 0.000254 0.073628 -0.034188 0.000015 17 O 0.000705 0.000895 -0.000588 -0.034188 0.500360 -0.000038 18 H -0.000006 0.000001 0.000006 0.000015 -0.000038 -0.000229 19 O 0.000137 -0.000071 0.000081 0.001085 -0.001350 0.000045 20 O -0.000032 -0.000029 -0.000008 -0.000463 0.000602 0.000081 19 20 1 C -0.000181 0.001868 2 H -0.000150 0.000167 3 H 0.000192 -0.000482 4 H -0.000045 0.000214 5 C -0.000480 -0.002758 6 H -0.000059 0.000127 7 C 0.003258 0.002492 8 H -0.000430 -0.002634 9 C -0.000978 -0.000388 10 H -0.000069 0.000513 11 H 0.001725 -0.000279 12 C -0.000898 -0.000251 13 H 0.000137 -0.000032 14 H -0.000071 -0.000029 15 H 0.000081 -0.000008 16 O 0.001085 -0.000463 17 O -0.001350 0.000602 18 H 0.000045 0.000081 19 O 0.003530 -0.001509 20 O -0.001509 0.004830 Mulliken charges and spin densities: 1 2 1 C -1.054239 0.000070 2 H 0.317362 -0.000686 3 H 0.312990 -0.000054 4 H 0.171717 0.000734 5 C 0.546981 0.046476 6 H 0.336229 -0.004314 7 C 0.498876 -0.060955 8 H 0.390947 0.028943 9 C -0.415601 0.676112 10 H 0.425146 -0.115942 11 H 0.289868 0.004532 12 C -0.926676 0.000996 13 H 0.268875 0.021310 14 H 0.208309 0.002323 15 H 0.313172 0.005422 16 O -0.481597 0.052768 17 O -0.548146 0.336479 18 H 0.141215 -0.000108 19 O -0.507800 0.003831 20 O -0.287627 0.002063 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.252171 0.000065 5 C 0.883209 0.042161 7 C 0.889823 -0.032012 9 C -0.125733 0.680644 12 C -0.136320 0.030050 16 O -0.481597 0.052768 17 O -0.123000 0.220537 19 O -0.507800 0.003831 20 O -0.146412 0.001955 APT charges: 1 1 C -2.336435 2 H 0.584957 3 H 0.619137 4 H 0.722151 5 C 0.204550 6 H 0.670096 7 C -0.281249 8 H 0.681914 9 C -0.456224 10 H 0.517838 11 H 0.641532 12 C -2.249645 13 H 0.690811 14 H 0.881026 15 H 0.431042 16 O -0.277460 17 O -0.638405 18 H 0.766009 19 O -0.288320 20 O -0.883328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.410189 5 C 0.874647 7 C 0.400665 9 C 0.185309 12 C -0.246765 16 O -0.277460 17 O -0.120566 19 O -0.288320 20 O -0.117319 Electronic spatial extent (au): = 1316.4612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1079 Y= -3.7739 Z= 2.2714 Tot= 4.4060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9764 YY= -53.3297 ZZ= -55.4181 XY= -2.1880 XZ= 0.6758 YZ= 3.7959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9317 YY= 0.5783 ZZ= -1.5100 XY= -2.1880 XZ= 0.6758 YZ= 3.7959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8932 YYY= -24.1099 ZZZ= -4.5279 XYY= -21.3937 XXY= -16.1299 XXZ= -3.8258 XZZ= -1.9852 YZZ= -2.1331 YYZ= 0.0032 XYZ= -1.1700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -822.1970 YYYY= -560.3278 ZZZZ= -209.6219 XXXY= 34.4572 XXXZ= 7.0941 YYYX= 52.6003 YYYZ= 17.9856 ZZZX= 0.8619 ZZZY= 2.3593 XXYY= -209.8339 XXZZ= -175.0749 YYZZ= -134.0039 XXYZ= 12.7222 YYXZ= 12.9817 ZZXY= 7.1887 N-N= 5.092760421586D+02 E-N=-2.185536425711D+03 KE= 4.946312995383D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.432 -0.132 100.037 -3.789 -3.353 84.908 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00056 -0.63160 -0.22537 -0.21068 2 H(1) 0.00003 0.15245 0.05440 0.05085 3 H(1) -0.00017 -0.78201 -0.27904 -0.26085 4 H(1) 0.00023 1.04625 0.37333 0.34899 5 C(13) 0.00307 3.45450 1.23265 1.15230 6 H(1) -0.00009 -0.40294 -0.14378 -0.13441 7 C(13) -0.00313 -3.52194 -1.25672 -1.17479 8 H(1) 0.01330 59.46787 21.21961 19.83635 9 C(13) 0.08226 92.47843 32.99860 30.84748 10 H(1) -0.02540 -113.51964 -40.50663 -37.86608 11 H(1) -0.00374 -16.71134 -5.96302 -5.57430 12 C(13) -0.01007 -11.32109 -4.03965 -3.77631 13 H(1) 0.01794 80.19736 28.61641 26.75096 14 H(1) 0.00248 11.08314 3.95474 3.69694 15 H(1) 0.00398 17.76840 6.34021 5.92690 16 O(17) 0.01714 -10.39081 -3.70770 -3.46600 17 O(17) 0.02618 -15.87276 -5.66379 -5.29458 18 H(1) -0.00006 -0.27384 -0.09771 -0.09134 19 O(17) 0.00271 -1.64019 -0.58526 -0.54711 20 O(17) 0.00166 -1.00478 -0.35853 -0.33516 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004421 -0.002215 -0.002206 2 Atom 0.003945 -0.001477 -0.002468 3 Atom 0.002009 -0.001275 -0.000734 4 Atom 0.001726 -0.000607 -0.001119 5 Atom -0.018389 0.045212 -0.026823 6 Atom -0.003741 -0.001948 0.005688 7 Atom 0.002178 0.011493 -0.013671 8 Atom 0.002190 -0.005486 0.003296 9 Atom -0.274684 0.581385 -0.306700 10 Atom -0.104794 0.210306 -0.105511 11 Atom -0.044308 0.006975 0.037333 12 Atom -0.007919 0.007261 0.000658 13 Atom -0.002874 0.003041 -0.000167 14 Atom 0.009808 -0.003393 -0.006415 15 Atom -0.003558 -0.006101 0.009659 16 Atom -0.204699 0.300245 -0.095546 17 Atom -0.788807 1.589949 -0.801142 18 Atom 0.002219 -0.000277 -0.001943 19 Atom 0.008965 -0.010709 0.001744 20 Atom 0.017768 -0.008441 -0.009328 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001935 -0.003322 0.000483 2 Atom -0.001072 -0.000394 -0.000090 3 Atom -0.000796 -0.002462 0.000317 4 Atom -0.001979 -0.002164 0.000901 5 Atom -0.007287 -0.007326 0.000642 6 Atom -0.001501 -0.004331 0.003504 7 Atom 0.014901 -0.010219 -0.010083 8 Atom 0.002214 -0.006662 -0.002944 9 Atom 0.326859 -0.094181 -0.276116 10 Atom 0.020402 -0.008699 -0.043039 11 Atom 0.010226 -0.008465 0.025212 12 Atom -0.006958 0.009609 -0.015922 13 Atom -0.002205 0.004130 -0.007112 14 Atom -0.006171 0.005281 -0.001971 15 Atom 0.000449 0.007970 -0.000677 16 Atom -0.043792 -0.031976 0.141630 17 Atom 0.054702 0.012552 0.144835 18 Atom 0.002002 0.000671 0.000523 19 Atom -0.001000 0.009563 -0.004786 20 Atom -0.003791 0.013458 0.000709 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -0.492 -0.176 -0.164 0.4206 0.2727 0.8653 1 C(13) Bbb -0.0026 -0.348 -0.124 -0.116 0.0963 0.9349 -0.3415 Bcc 0.0063 0.840 0.300 0.280 0.9021 -0.2269 -0.3670 Baa -0.0025 -1.345 -0.480 -0.449 0.0889 0.1755 0.9805 2 H(1) Bbb -0.0016 -0.880 -0.314 -0.294 0.1720 0.9669 -0.1886 Bcc 0.0042 2.225 0.794 0.742 0.9811 -0.1854 -0.0557 Baa -0.0022 -1.175 -0.419 -0.392 0.5206 0.1598 0.8387 3 H(1) Bbb -0.0014 -0.748 -0.267 -0.249 0.0643 0.9722 -0.2251 Bcc 0.0036 1.922 0.686 0.641 0.8514 -0.1711 -0.4958 Baa -0.0023 -1.234 -0.440 -0.412 0.5315 0.1795 0.8278 4 H(1) Bbb -0.0016 -0.863 -0.308 -0.288 0.2820 0.8840 -0.3727 Bcc 0.0039 2.098 0.748 0.700 0.7987 -0.4316 -0.4192 Baa -0.0312 -4.185 -1.493 -1.396 0.5142 0.0418 0.8567 5 C(13) Bbb -0.0149 -1.996 -0.712 -0.666 0.8500 0.1086 -0.5155 Bcc 0.0461 6.182 2.206 2.062 -0.1146 0.9932 0.0203 Baa -0.0054 -2.900 -1.035 -0.967 0.9361 0.0534 0.3477 6 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.0699 0.9404 -0.3329 Bcc 0.0087 4.660 1.663 1.555 -0.3447 0.3359 0.8765 Baa -0.0190 -2.552 -0.911 -0.851 0.3523 0.1340 0.9262 7 C(13) Bbb -0.0083 -1.120 -0.400 -0.374 0.7376 -0.6489 -0.1867 Bcc 0.0274 3.672 1.310 1.225 0.5760 0.7490 -0.3275 Baa -0.0064 -3.409 -1.217 -1.137 -0.0455 0.9641 0.2618 8 H(1) Bbb -0.0039 -2.076 -0.741 -0.692 0.7540 -0.1388 0.6420 Bcc 0.0103 5.485 1.957 1.830 -0.6553 -0.2266 0.7206 Baa -0.3862 -51.828 -18.493 -17.288 0.6274 0.0103 0.7786 9 C(13) Bbb -0.3847 -51.619 -18.419 -17.218 0.7146 -0.4048 -0.5705 Bcc 0.7709 103.447 36.912 34.506 0.3094 0.9143 -0.2613 Baa -0.1152 -61.446 -21.926 -20.496 0.5493 0.0756 0.8322 10 H(1) Bbb -0.1023 -54.593 -19.480 -18.210 0.8330 -0.1285 -0.5382 Bcc 0.2175 116.039 41.406 38.707 0.0662 0.9888 -0.1335 Baa -0.0485 -25.880 -9.234 -8.632 0.9530 -0.2520 0.1680 11 H(1) Bbb -0.0031 -1.674 -0.597 -0.558 0.3018 0.8362 -0.4578 Bcc 0.0516 27.553 9.832 9.191 -0.0251 0.4870 0.8730 Baa -0.0151 -2.020 -0.721 -0.674 -0.6531 0.2943 0.6978 12 C(13) Bbb -0.0093 -1.245 -0.444 -0.415 0.6781 0.6375 0.3658 Bcc 0.0243 3.264 1.165 1.089 -0.3372 0.7121 -0.6159 Baa -0.0070 -3.739 -1.334 -1.247 -0.5244 0.4122 0.7450 13 H(1) Bbb -0.0032 -1.687 -0.602 -0.563 0.7900 0.5620 0.2451 Bcc 0.0102 5.426 1.936 1.810 -0.3177 0.7171 -0.6203 Baa -0.0080 -4.263 -1.521 -1.422 -0.2665 0.0549 0.9623 14 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 0.3537 0.9343 0.0447 Bcc 0.0138 7.370 2.630 2.458 0.8966 -0.3523 0.2684 Baa -0.0076 -4.067 -1.451 -1.357 0.8189 -0.4174 -0.3940 15 H(1) Bbb -0.0058 -3.090 -1.103 -1.031 0.3863 0.9085 -0.1595 Bcc 0.0134 7.157 2.554 2.387 0.4245 -0.0216 0.9052 Baa -0.2135 15.445 5.511 5.152 0.9695 0.0152 0.2447 16 O(17) Bbb -0.1370 9.915 3.538 3.307 -0.2271 -0.3206 0.9196 Bcc 0.3505 -25.361 -9.049 -8.459 -0.0924 0.9471 0.3074 Baa -0.8135 58.866 21.005 19.635 -0.3665 -0.0477 0.9292 17 O(17) Bbb -0.7865 56.907 20.306 18.982 0.9301 -0.0436 0.3646 Bcc 1.6000 -115.773 -41.311 -38.618 0.0232 0.9979 0.0603 Baa -0.0021 -1.119 -0.399 -0.373 -0.0441 -0.2308 0.9720 18 H(1) Bbb -0.0014 -0.728 -0.260 -0.243 -0.5051 0.8446 0.1777 Bcc 0.0035 1.847 0.659 0.616 0.8619 0.4832 0.1539 Baa -0.0126 0.913 0.326 0.305 -0.1309 0.9111 0.3908 19 O(17) Bbb -0.0034 0.249 0.089 0.083 -0.5818 -0.3898 0.7138 Bcc 0.0161 -1.162 -0.415 -0.388 0.8027 -0.1339 0.5812 Baa -0.0155 1.123 0.401 0.375 -0.3868 -0.2945 0.8739 20 O(17) Bbb -0.0081 0.588 0.210 0.196 -0.0222 0.9503 0.3104 Bcc 0.0236 -1.711 -0.610 -0.571 0.9219 -0.1007 0.3741 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001264367 -0.000725388 0.000373826 2 1 0.002557106 0.000233820 0.002456627 3 1 0.001841369 0.001655293 -0.002959893 4 1 0.000552579 -0.003957097 -0.001015380 5 6 0.002872757 0.002279186 -0.006117828 6 1 -0.001825265 -0.001188061 -0.002203970 7 6 -0.003555762 -0.000497869 -0.003678372 8 1 0.001325154 0.001835466 -0.002765392 9 6 -0.002324676 -0.003464712 0.003189754 10 1 -0.001395858 0.012645827 0.000543637 11 1 -0.000120066 0.002395945 0.003341010 12 6 0.000110728 0.000268531 -0.000021286 13 1 0.000084319 0.004180236 -0.002115439 14 1 -0.004019156 0.000386817 0.001335060 15 1 -0.000869953 -0.001833772 -0.003448313 16 8 0.011303805 -0.006316378 0.006261451 17 8 -0.014057290 -0.011712691 0.001066109 18 1 0.001856518 0.010972087 0.004104702 19 8 -0.009475953 -0.000101755 0.012349980 20 8 0.013875278 -0.007055485 -0.010696284 ------------------------------------------------------------------- Cartesian Forces: Max 0.014057290 RMS 0.005310021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017475992 RMS 0.004026667 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21525 0.00169 0.00214 0.00244 0.00360 Eigenvalues --- 0.00687 0.01131 0.02383 0.02954 0.03723 Eigenvalues --- 0.04282 0.04330 0.04458 0.05389 0.05611 Eigenvalues --- 0.05643 0.06023 0.06912 0.07396 0.09649 Eigenvalues --- 0.11235 0.11868 0.12365 0.13175 0.13998 Eigenvalues --- 0.14583 0.15000 0.16184 0.17319 0.17841 Eigenvalues --- 0.18367 0.22652 0.23946 0.25162 0.25842 Eigenvalues --- 0.26771 0.28178 0.29779 0.30300 0.30920 Eigenvalues --- 0.31688 0.32283 0.32881 0.33009 0.33344 Eigenvalues --- 0.33566 0.33582 0.33889 0.34202 0.39830 Eigenvalues --- 0.47428 0.48743 0.62099 1.20412 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92555 0.16030 0.12850 0.10126 0.10013 D37 A9 D21 D30 D26 1 0.08455 -0.07091 -0.06975 -0.06527 0.06259 RFO step: Lambda0=3.911833343D-04 Lambda=-4.39977901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04661834 RMS(Int)= 0.00092775 Iteration 2 RMS(Cart)= 0.00111195 RMS(Int)= 0.00003358 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00003356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00348 0.00000 -0.00963 -0.00963 2.05505 R2 2.06833 -0.00382 0.00000 -0.01147 -0.01147 2.05687 R3 2.06816 -0.00410 0.00000 -0.01169 -0.01169 2.05648 R4 2.87720 -0.00684 0.00000 -0.02039 -0.02039 2.85681 R5 2.07818 -0.00305 0.00000 -0.00763 -0.00763 2.07055 R6 2.95280 -0.00762 0.00000 -0.01887 -0.01887 2.93393 R7 2.70263 -0.01036 0.00000 -0.03070 -0.03070 2.67193 R8 2.08026 -0.00351 0.00000 -0.00898 -0.00898 2.07129 R9 2.86794 -0.00772 0.00000 -0.02148 -0.02148 2.84646 R10 2.71330 -0.00923 0.00000 -0.02880 -0.02880 2.68451 R11 2.06422 -0.00409 0.00000 -0.01130 -0.01130 2.05291 R12 2.85308 -0.00691 0.00000 -0.01476 -0.01476 2.83833 R13 2.18212 -0.01273 0.00000 0.02741 0.02741 2.20953 R14 2.08242 -0.00459 0.00000 -0.01458 -0.01458 2.06784 R15 2.06969 -0.00422 0.00000 -0.01253 -0.01253 2.05716 R16 2.07259 -0.00386 0.00000 -0.01083 -0.01083 2.06176 R17 2.68489 -0.01554 0.00000 -0.06731 -0.06731 2.61758 R18 1.84131 -0.01185 0.00000 -0.02422 -0.02422 1.81708 R19 2.76293 -0.01748 0.00000 -0.07027 -0.07027 2.69266 A1 1.88780 0.00059 0.00000 0.00129 0.00128 1.88908 A2 1.90381 0.00063 0.00000 0.00104 0.00105 1.90486 A3 1.93803 -0.00089 0.00000 -0.00530 -0.00531 1.93272 A4 1.89961 0.00053 0.00000 0.00283 0.00283 1.90243 A5 1.92438 -0.00047 0.00000 -0.00201 -0.00202 1.92236 A6 1.90963 -0.00034 0.00000 0.00231 0.00231 1.91194 A7 1.93135 0.00053 0.00000 0.00093 0.00086 1.93221 A8 2.01525 -0.00162 0.00000 -0.00751 -0.00752 2.00773 A9 1.86050 0.00060 0.00000 0.00842 0.00840 1.86890 A10 1.87064 0.00027 0.00000 -0.00417 -0.00418 1.86647 A11 1.88690 -0.00013 0.00000 0.00650 0.00648 1.89338 A12 1.89568 0.00042 0.00000 -0.00327 -0.00324 1.89244 A13 1.88259 0.00029 0.00000 -0.00523 -0.00534 1.87725 A14 1.95325 -0.00166 0.00000 -0.01628 -0.01635 1.93690 A15 1.96423 0.00046 0.00000 0.00270 0.00277 1.96700 A16 1.92974 0.00017 0.00000 -0.00376 -0.00394 1.92580 A17 1.88780 0.00006 0.00000 0.00846 0.00846 1.89627 A18 1.84569 0.00073 0.00000 0.01501 0.01503 1.86072 A19 1.97661 0.00042 0.00000 0.00046 0.00040 1.97701 A20 2.05425 -0.00143 0.00000 -0.01514 -0.01520 2.03906 A21 2.02141 0.00109 0.00000 0.00314 0.00306 2.02448 A22 1.93465 -0.00100 0.00000 -0.00154 -0.00155 1.93310 A23 1.94110 -0.00015 0.00000 0.00062 0.00061 1.94171 A24 1.95179 -0.00125 0.00000 -0.01081 -0.01082 1.94097 A25 1.87491 0.00082 0.00000 0.00648 0.00647 1.88138 A26 1.87400 0.00099 0.00000 0.00465 0.00463 1.87863 A27 1.88411 0.00075 0.00000 0.00145 0.00143 1.88554 A28 1.88546 -0.00271 0.00000 0.00588 0.00588 1.89134 A29 1.74608 -0.00048 0.00000 0.00847 0.00847 1.75455 A30 1.88263 -0.00245 0.00000 0.00996 0.00996 1.89258 A31 1.73355 -0.00045 0.00000 0.02017 0.02017 1.75372 D1 3.06966 0.00033 0.00000 0.00466 0.00466 3.07432 D2 -1.08509 -0.00010 0.00000 -0.00572 -0.00572 -1.09081 D3 1.02191 -0.00015 0.00000 -0.00846 -0.00848 1.01344 D4 -1.12144 0.00018 0.00000 0.00153 0.00154 -1.11990 D5 1.00700 -0.00024 0.00000 -0.00886 -0.00884 0.99816 D6 3.11400 -0.00029 0.00000 -0.01159 -0.01160 3.10240 D7 0.96724 0.00033 0.00000 0.00521 0.00522 0.97246 D8 3.09568 -0.00009 0.00000 -0.00517 -0.00516 3.09052 D9 -1.08050 -0.00014 0.00000 -0.00791 -0.00792 -1.08842 D10 -1.20383 -0.00040 0.00000 0.00280 0.00283 -1.20101 D11 2.95293 0.00024 0.00000 0.02125 0.02121 2.97414 D12 0.87720 0.00014 0.00000 0.01147 0.01147 0.88867 D13 0.95681 -0.00062 0.00000 -0.00443 -0.00439 0.95242 D14 -1.16961 0.00001 0.00000 0.01402 0.01400 -1.15561 D15 3.03785 -0.00008 0.00000 0.00424 0.00425 3.04210 D16 2.99155 -0.00042 0.00000 -0.00069 -0.00067 2.99089 D17 0.86513 0.00022 0.00000 0.01776 0.01772 0.88285 D18 -1.21060 0.00013 0.00000 0.00798 0.00797 -1.20263 D19 2.89540 0.00058 0.00000 0.00888 0.00890 2.90430 D20 0.81844 -0.00030 0.00000 -0.00014 -0.00017 0.81827 D21 -1.20582 -0.00076 0.00000 0.00302 0.00303 -1.20280 D22 -2.21692 -0.00029 0.00000 -0.06278 -0.06271 -2.27963 D23 1.63069 -0.00088 0.00000 -0.04938 -0.04934 1.58135 D24 1.96714 0.00033 0.00000 -0.04268 -0.04269 1.92445 D25 -0.46843 -0.00026 0.00000 -0.02928 -0.02932 -0.49775 D26 -0.07238 -0.00024 0.00000 -0.05924 -0.05925 -0.13163 D27 -2.50795 -0.00083 0.00000 -0.04584 -0.04588 -2.55383 D28 -1.43078 -0.00069 0.00000 -0.00524 -0.00523 -1.43601 D29 0.64721 -0.00002 0.00000 -0.00453 -0.00457 0.64263 D30 2.71485 0.00060 0.00000 0.00321 0.00323 2.71809 D31 1.20349 -0.00002 0.00000 -0.00966 -0.00965 1.19384 D32 -2.99502 0.00025 0.00000 -0.00212 -0.00213 -2.99715 D33 -0.88711 0.00023 0.00000 -0.00729 -0.00729 -0.89440 D34 -1.21433 -0.00032 0.00000 0.00541 0.00541 -1.20891 D35 0.87034 -0.00006 0.00000 0.01294 0.01294 0.88328 D36 2.97826 -0.00007 0.00000 0.00777 0.00777 2.98603 D37 0.95518 -0.00050 0.00000 -0.01135 -0.01135 0.94383 D38 -2.22782 0.00066 0.00000 0.11167 0.11167 -2.11615 Item Value Threshold Converged? Maximum Force 0.017476 0.000450 NO RMS Force 0.004027 0.000300 NO Maximum Displacement 0.136133 0.001800 NO RMS Displacement 0.046728 0.001200 NO Predicted change in Energy=-2.102300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699049 1.317898 0.816359 2 1 0 -2.325825 1.168130 -0.059624 3 1 0 -2.109399 0.727773 1.633721 4 1 0 -1.719282 2.369950 1.093931 5 6 0 -0.274912 0.896623 0.533915 6 1 0 0.370189 1.110965 1.393233 7 6 0 -0.089798 -0.606724 0.193109 8 1 0 -0.293262 -1.179967 1.104910 9 6 0 1.308157 -0.880483 -0.296445 10 1 0 1.652484 0.367619 -0.689442 11 1 0 1.335384 -1.453051 -1.219260 12 6 0 2.328519 -1.254164 0.740454 13 1 0 2.109717 -2.239821 1.162349 14 1 0 3.329577 -1.289491 0.314198 15 1 0 2.336636 -0.537033 1.562659 16 8 0 0.174445 1.662932 -0.566097 17 8 0 1.550447 1.531918 -0.656247 18 1 0 -2.327384 -2.272027 -0.478346 19 8 0 -0.971898 -1.049941 -0.828411 20 8 0 -2.233937 -1.345990 -0.236854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087485 0.000000 3 H 1.088446 1.763001 0.000000 4 H 1.088241 1.772838 1.772091 0.000000 5 C 1.511759 2.152266 2.145559 2.137877 0.000000 6 H 2.158090 3.063096 2.520521 2.457746 1.095686 7 C 2.585015 2.865973 2.816919 3.511024 1.552568 8 H 2.880769 3.316778 2.686535 3.825645 2.153740 9 C 3.887737 4.178364 4.241664 4.654444 2.520656 10 H 3.795161 4.106634 4.436053 4.307965 2.343353 11 H 4.585814 4.649710 4.976146 5.412687 3.344794 12 C 4.779391 5.307595 4.941773 5.444616 3.383253 13 H 5.223387 5.725503 5.179743 5.992987 3.989820 14 H 5.686627 6.177638 5.949197 6.284144 4.221339 15 H 4.503831 5.222828 4.622987 5.012059 3.151804 16 O 2.353766 2.598595 3.306005 2.615678 1.413923 17 O 3.574018 3.938755 4.391478 3.802178 2.269807 18 H 3.867639 3.465547 3.675208 4.938603 3.908664 19 O 2.973328 2.709981 3.242880 3.993700 2.476052 20 O 2.914046 2.522034 2.795542 3.980461 3.075902 6 7 8 9 10 6 H 0.000000 7 C 2.145307 0.000000 8 H 2.402429 1.096077 0.000000 9 C 2.775007 1.506282 2.148960 0.000000 10 H 2.556244 2.182610 3.066048 1.353058 0.000000 11 H 3.785618 2.177659 2.851110 1.086354 1.922524 12 C 3.139270 2.562620 2.648031 1.501977 2.265349 13 H 3.782464 2.905907 2.626955 2.149041 3.230624 14 H 3.960364 3.488976 3.709741 2.150886 2.562409 15 H 2.571287 2.787132 2.745771 2.152207 2.521590 16 O 2.044984 2.407812 3.330629 2.797672 1.969175 17 O 2.402204 2.825881 3.722265 2.451090 1.169233 18 H 4.714271 2.868951 2.799455 3.897004 4.780339 19 O 3.377339 1.420579 2.053091 2.347414 2.985996 20 O 3.933864 2.308401 2.365188 3.573048 4.271482 11 12 13 14 15 11 H 0.000000 12 C 2.205981 0.000000 13 H 2.625007 1.094252 0.000000 14 H 2.520922 1.088604 1.763674 0.000000 15 H 3.095266 1.091038 1.763867 1.763740 0.000000 16 O 3.388768 3.854421 4.686606 4.409827 3.747869 17 O 3.045206 3.212231 4.224464 3.473818 3.134039 18 H 3.825643 4.919243 4.730833 5.796094 5.378567 19 O 2.374618 3.660026 3.856849 4.457086 4.114205 20 O 3.703598 4.666858 4.650164 5.591022 4.978232 16 17 18 19 20 16 O 0.000000 17 O 1.385162 0.000000 18 H 4.663770 5.435000 0.000000 19 O 2.956787 3.613567 1.858328 0.000000 20 O 3.868115 4.772820 0.961559 1.424895 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675855 1.351109 0.816162 2 1 0 -2.310651 1.196408 -0.053163 3 1 0 -2.087743 0.778267 1.644966 4 1 0 -1.680967 2.407294 1.078299 5 6 0 -0.259134 0.907817 0.530142 6 1 0 0.394674 1.126605 1.381725 7 6 0 -0.095248 -0.602585 0.210306 8 1 0 -0.299391 -1.159770 1.131857 9 6 0 1.295668 -0.901099 -0.284795 10 1 0 1.652775 0.336659 -0.698552 11 1 0 1.309191 -1.487452 -1.199219 12 6 0 2.318607 -1.272348 0.750438 13 1 0 2.090498 -2.248868 1.188346 14 1 0 3.316097 -1.326542 0.317846 15 1 0 2.341518 -0.543382 1.561886 16 8 0 0.191955 1.652169 -0.584146 17 8 0 1.565538 1.502514 -0.681853 18 1 0 -2.358182 -2.249233 -0.421010 19 8 0 -0.990042 -1.049599 -0.798440 20 8 0 -2.251456 -1.321002 -0.193873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8738711 1.4105979 0.9804103 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.3983626909 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.3864743351 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-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-15-2ts13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.004644 -0.001966 0.007645 Ang= 1.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.816275389 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093950 0.000033335 0.000100532 2 1 -0.000001982 -0.000011885 -0.000003499 3 1 -0.000016202 -0.000014057 -0.000014132 4 1 -0.000007666 0.000024072 0.000024762 5 6 -0.000195346 -0.000104590 0.000529864 6 1 -0.000001993 -0.000015643 -0.000050540 7 6 0.000212279 -0.000216296 0.000304051 8 1 -0.000100706 -0.000115713 -0.000077713 9 6 -0.000036449 -0.000349637 -0.000169580 10 1 0.000253404 -0.000021685 -0.000239387 11 1 -0.000036426 -0.000381168 0.000201947 12 6 0.000043241 -0.000011737 0.000084882 13 1 0.000015948 -0.000035147 0.000045823 14 1 0.000031656 0.000032011 -0.000009838 15 1 0.000021318 0.000014943 0.000003316 16 8 -0.001063555 0.000215226 -0.000253221 17 8 0.001303982 0.000757242 -0.000203996 18 1 -0.000082449 -0.000536050 0.000149065 19 8 0.001307929 0.000785278 -0.000842511 20 8 -0.001553034 -0.000048500 0.000420176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553034 RMS 0.000419271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002518185 RMS 0.000520600 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.21326 -0.00126 0.00212 0.00240 0.00278 Eigenvalues --- 0.00686 0.01126 0.02376 0.02953 0.03719 Eigenvalues --- 0.04279 0.04329 0.04458 0.05389 0.05609 Eigenvalues --- 0.05643 0.06023 0.06912 0.07396 0.09648 Eigenvalues --- 0.11235 0.11867 0.12365 0.13178 0.14001 Eigenvalues --- 0.14583 0.15000 0.16202 0.17454 0.17841 Eigenvalues --- 0.18379 0.22737 0.23948 0.25348 0.25846 Eigenvalues --- 0.26916 0.28176 0.29938 0.30302 0.30913 Eigenvalues --- 0.31698 0.32280 0.32882 0.32999 0.33344 Eigenvalues --- 0.33573 0.33584 0.33891 0.34212 0.40144 Eigenvalues --- 0.47426 0.48799 0.62116 1.21118 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92708 0.15485 0.12775 0.10037 0.09827 D37 A9 D21 D30 A8 1 0.08363 -0.06972 -0.06878 -0.06485 -0.06041 RFO step: Lambda0=6.684723264D-06 Lambda=-1.54044837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12531520 RMS(Int)= 0.02365974 Iteration 2 RMS(Cart)= 0.03427802 RMS(Int)= 0.00328469 Iteration 3 RMS(Cart)= 0.00338860 RMS(Int)= 0.00003194 Iteration 4 RMS(Cart)= 0.00002322 RMS(Int)= 0.00002771 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 0.00000 0.00000 -0.00005 -0.00005 2.05499 R2 2.05687 0.00000 0.00000 -0.00004 -0.00004 2.05682 R3 2.05648 0.00003 0.00000 -0.00013 -0.00013 2.05635 R4 2.85681 0.00014 0.00000 0.00052 0.00052 2.85733 R5 2.07055 -0.00004 0.00000 -0.00041 -0.00041 2.07014 R6 2.93393 0.00079 0.00000 -0.00206 -0.00206 2.93187 R7 2.67193 0.00121 0.00000 0.00332 0.00332 2.67525 R8 2.07129 0.00001 0.00000 0.00157 0.00157 2.07285 R9 2.84646 0.00012 0.00000 -0.00327 -0.00327 2.84319 R10 2.68451 0.00034 0.00000 0.00343 0.00343 2.68794 R11 2.05291 0.00003 0.00000 -0.00056 -0.00056 2.05235 R12 2.83833 0.00016 0.00000 0.00409 0.00409 2.84241 R13 2.20953 0.00005 0.00000 0.01691 0.01691 2.22644 R14 2.06784 0.00005 0.00000 -0.00039 -0.00039 2.06745 R15 2.05716 0.00003 0.00000 -0.00009 -0.00009 2.05708 R16 2.06176 0.00001 0.00000 -0.00064 -0.00064 2.06113 R17 2.61758 0.00151 0.00000 0.01036 0.01036 2.62794 R18 1.81708 0.00049 0.00000 0.00407 0.00407 1.82116 R19 2.69266 0.00181 0.00000 0.00652 0.00652 2.69918 A1 1.88908 -0.00001 0.00000 0.00077 0.00077 1.88985 A2 1.90486 0.00001 0.00000 -0.00245 -0.00245 1.90241 A3 1.93272 -0.00001 0.00000 -0.00117 -0.00117 1.93155 A4 1.90243 -0.00001 0.00000 0.00025 0.00025 1.90269 A5 1.92236 0.00001 0.00000 -0.00061 -0.00062 1.92175 A6 1.91194 0.00002 0.00000 0.00317 0.00317 1.91511 A7 1.93221 0.00023 0.00000 0.00066 0.00066 1.93287 A8 2.00773 -0.00085 0.00000 -0.00283 -0.00286 2.00487 A9 1.86890 -0.00065 0.00000 -0.00222 -0.00226 1.86664 A10 1.86647 0.00010 0.00000 0.00443 0.00445 1.87092 A11 1.89338 -0.00013 0.00000 0.00857 0.00858 1.90196 A12 1.89244 0.00135 0.00000 -0.00806 -0.00808 1.88435 A13 1.87725 -0.00031 0.00000 0.00431 0.00432 1.88157 A14 1.93690 0.00121 0.00000 -0.00723 -0.00723 1.92968 A15 1.96700 -0.00040 0.00000 -0.01079 -0.01077 1.95623 A16 1.92580 -0.00043 0.00000 -0.00223 -0.00225 1.92355 A17 1.89627 0.00024 0.00000 0.00664 0.00664 1.90291 A18 1.86072 -0.00033 0.00000 0.00945 0.00939 1.87011 A19 1.97701 -0.00003 0.00000 0.00298 0.00282 1.97983 A20 2.03906 0.00002 0.00000 -0.01181 -0.01191 2.02715 A21 2.02448 -0.00006 0.00000 -0.00722 -0.00730 2.01718 A22 1.93310 0.00006 0.00000 0.00332 0.00332 1.93642 A23 1.94171 -0.00002 0.00000 -0.00343 -0.00343 1.93828 A24 1.94097 0.00000 0.00000 0.00060 0.00059 1.94156 A25 1.88138 0.00000 0.00000 0.00097 0.00098 1.88236 A26 1.87863 -0.00002 0.00000 0.00232 0.00232 1.88095 A27 1.88554 -0.00002 0.00000 -0.00375 -0.00375 1.88178 A28 1.89134 0.00252 0.00000 0.01057 0.01057 1.90191 A29 1.75455 0.00059 0.00000 0.00706 0.00706 1.76161 A30 1.89258 0.00041 0.00000 0.01469 0.01469 1.90727 A31 1.75372 0.00029 0.00000 0.01487 0.01487 1.76859 D1 3.07432 -0.00004 0.00000 -0.02285 -0.02285 3.05147 D2 -1.09081 -0.00033 0.00000 -0.01854 -0.01854 -1.10935 D3 1.01344 0.00038 0.00000 -0.03219 -0.03219 0.98124 D4 -1.11990 -0.00005 0.00000 -0.02303 -0.02303 -1.14293 D5 0.99816 -0.00035 0.00000 -0.01872 -0.01872 0.97944 D6 3.10240 0.00036 0.00000 -0.03238 -0.03238 3.07003 D7 0.97246 -0.00005 0.00000 -0.02111 -0.02111 0.95135 D8 3.09052 -0.00034 0.00000 -0.01680 -0.01680 3.07372 D9 -1.08842 0.00037 0.00000 -0.03046 -0.03046 -1.11888 D10 -1.20101 0.00011 0.00000 0.08634 0.08635 -1.11466 D11 2.97414 0.00010 0.00000 0.09065 0.09069 3.06483 D12 0.88867 -0.00005 0.00000 0.09093 0.09092 0.97958 D13 0.95242 -0.00008 0.00000 0.08865 0.08865 1.04108 D14 -1.15561 -0.00009 0.00000 0.09296 0.09299 -1.06262 D15 3.04210 -0.00024 0.00000 0.09324 0.09322 3.13531 D16 2.99089 0.00051 0.00000 0.09691 0.09690 3.08778 D17 0.88285 0.00050 0.00000 0.10122 0.10123 0.98408 D18 -1.20263 0.00035 0.00000 0.10149 0.10146 -1.10117 D19 2.90430 -0.00034 0.00000 0.02398 0.02397 2.92828 D20 0.81827 -0.00018 0.00000 0.01980 0.01979 0.83806 D21 -1.20280 -0.00096 0.00000 0.01430 0.01432 -1.18848 D22 -2.27963 -0.00019 0.00000 -0.23484 -0.23483 -2.51447 D23 1.58135 -0.00007 0.00000 -0.21204 -0.21200 1.36935 D24 1.92445 -0.00030 0.00000 -0.23416 -0.23419 1.69026 D25 -0.49775 -0.00019 0.00000 -0.21136 -0.21135 -0.70910 D26 -0.13163 -0.00016 0.00000 -0.24634 -0.24637 -0.37800 D27 -2.55383 -0.00005 0.00000 -0.22354 -0.22353 -2.77737 D28 -1.43601 0.00048 0.00000 -0.02500 -0.02501 -1.46102 D29 0.64263 0.00001 0.00000 -0.02187 -0.02191 0.62073 D30 2.71809 -0.00056 0.00000 -0.01580 -0.01576 2.70233 D31 1.19384 -0.00005 0.00000 0.00455 0.00460 1.19844 D32 -2.99715 -0.00003 0.00000 0.00572 0.00576 -2.99139 D33 -0.89440 -0.00007 0.00000 -0.00096 -0.00092 -0.89533 D34 -1.20891 0.00005 0.00000 0.02389 0.02385 -1.18506 D35 0.88328 0.00007 0.00000 0.02506 0.02501 0.90830 D36 2.98603 0.00003 0.00000 0.01838 0.01833 3.00436 D37 0.94383 0.00048 0.00000 -0.01262 -0.01262 0.93120 D38 -2.11615 0.00041 0.00000 0.40377 0.40377 -1.71237 Item Value Threshold Converged? Maximum Force 0.002518 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.424897 0.001800 NO RMS Displacement 0.133968 0.001200 NO Predicted change in Energy=-8.571483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647383 1.288136 0.903179 2 1 0 -2.306254 1.214007 0.041231 3 1 0 -2.047152 0.655938 1.693859 4 1 0 -1.630581 2.319906 1.248562 5 6 0 -0.246424 0.847415 0.543550 6 1 0 0.438331 1.007416 1.383526 7 6 0 -0.118011 -0.640773 0.124159 8 1 0 -0.388056 -1.257759 0.989960 9 6 0 1.288442 -0.946886 -0.313850 10 1 0 1.607746 0.302978 -0.816695 11 1 0 1.340569 -1.657025 -1.133915 12 6 0 2.295766 -1.148584 0.784811 13 1 0 2.093887 -2.071870 1.335925 14 1 0 3.305220 -1.213920 0.382702 15 1 0 2.273312 -0.323581 1.497898 16 8 0 0.170050 1.646319 -0.548448 17 8 0 1.537274 1.476377 -0.737439 18 1 0 -2.259579 -2.225066 -0.436456 19 8 0 -0.975954 -0.966004 -0.962747 20 8 0 -2.280395 -1.261907 -0.461700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087456 0.000000 3 H 1.088423 1.763450 0.000000 4 H 1.088174 1.771213 1.772177 0.000000 5 C 1.512036 2.151654 2.145342 2.140365 0.000000 6 H 2.158644 3.062219 2.529322 2.453822 1.095469 7 C 2.581965 2.869755 2.804817 3.509668 1.551478 8 H 2.841657 3.269434 2.628746 3.796107 2.156641 9 C 3.885300 4.209202 4.210241 4.651210 2.512064 10 H 3.811085 4.109186 4.448116 4.338208 2.363181 11 H 4.663859 4.787809 4.982244 5.506352 3.406561 12 C 4.636814 5.226216 4.789948 5.259438 3.241134 13 H 5.047179 5.642204 4.971645 5.759079 3.824545 14 H 5.573101 6.123730 5.819225 6.131865 4.109641 15 H 4.280557 5.045640 4.434440 4.721289 2.937870 16 O 2.353419 2.581995 3.305265 2.631584 1.415683 17 O 3.587353 3.930378 4.408224 3.832889 2.284317 18 H 3.809461 3.472404 3.589366 4.887914 3.801756 19 O 3.002273 2.744106 3.291765 4.014428 2.467718 20 O 2.960797 2.526610 2.894644 4.022019 3.097871 6 7 8 9 10 6 H 0.000000 7 C 2.147569 0.000000 8 H 2.443118 1.096908 0.000000 9 C 2.724532 1.504549 2.146441 0.000000 10 H 2.589351 2.180392 3.111772 1.384546 0.000000 11 H 3.775022 2.177837 2.767382 1.086057 2.003403 12 C 2.908068 2.553557 2.693864 1.504141 2.268309 13 H 3.496446 2.899812 2.634865 2.153158 3.241915 14 H 3.762317 3.480496 3.743123 2.150322 2.573120 15 H 2.269755 2.776003 2.865932 2.154277 2.488553 16 O 2.052485 2.401285 3.333444 2.833822 1.985823 17 O 2.434357 2.822170 3.763814 2.472559 1.178182 18 H 4.586938 2.722240 2.544198 3.773226 4.635924 19 O 3.376328 1.422395 2.060051 2.355615 2.882213 20 O 3.993264 2.324853 2.385011 3.585763 4.206248 11 12 13 14 15 11 H 0.000000 12 C 2.202821 0.000000 13 H 2.615281 1.094047 0.000000 14 H 2.521174 1.088558 1.764098 0.000000 15 H 3.094272 1.090700 1.764920 1.761023 0.000000 16 O 3.553163 3.756026 4.590963 4.344801 3.534367 17 O 3.164506 3.127775 4.147133 3.408525 2.962825 18 H 3.710820 4.837507 4.702922 5.714930 5.282468 19 O 2.423445 3.713683 3.991335 4.494457 4.126161 20 O 3.703967 4.744247 4.798108 5.649284 5.045465 16 17 18 19 20 16 O 0.000000 17 O 1.390647 0.000000 18 H 4.572009 5.311061 0.000000 19 O 2.882568 3.511738 1.873477 0.000000 20 O 3.803943 4.706253 0.963715 1.428346 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562563 1.395553 0.920521 2 1 0 -2.256615 1.286810 0.090445 3 1 0 -1.949801 0.829555 1.765718 4 1 0 -1.501361 2.446556 1.195785 5 6 0 -0.190589 0.887092 0.539196 6 1 0 0.531026 1.079207 1.340703 7 6 0 -0.123315 -0.628654 0.215049 8 1 0 -0.377590 -1.178793 1.129323 9 6 0 1.255106 -1.008154 -0.253570 10 1 0 1.591745 0.195247 -0.849783 11 1 0 1.253786 -1.771562 -1.026051 12 6 0 2.298200 -1.170381 0.817913 13 1 0 2.090512 -2.048735 1.436216 14 1 0 3.288720 -1.294518 0.383840 15 1 0 2.328406 -0.300351 1.474999 16 8 0 0.206524 1.599167 -0.618132 17 8 0 1.559594 1.372984 -0.846038 18 1 0 -2.331672 -2.175789 -0.159285 19 8 0 -1.032527 -0.996039 -0.815277 20 8 0 -2.324614 -1.216157 -0.247623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9024275 1.3854317 1.0128197 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.2900855060 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.2779216077 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.015587 -0.008309 0.013634 Ang= 2.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -497.815141026 A.U. after 17 cycles NFock= 17 Conv=0.84D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108743 0.000326899 -0.000434892 2 1 -0.000033764 -0.000060779 0.000113027 3 1 -0.000078610 0.000006370 0.000125555 4 1 0.000100586 0.000074070 0.000105800 5 6 -0.000169130 0.000174645 -0.001027960 6 1 -0.000419540 0.000589460 -0.000195725 7 6 -0.000444455 0.002193217 0.000005929 8 1 0.000039578 -0.000094119 0.000362828 9 6 -0.000878811 0.001655507 0.001156981 10 1 -0.000151224 0.002483856 0.001291349 11 1 0.000394980 0.001635876 -0.001502114 12 6 0.000114120 0.000321776 -0.000601018 13 1 -0.000081585 -0.000233945 -0.000098872 14 1 0.000015321 -0.000273509 -0.000053302 15 1 0.000386156 -0.000559475 -0.000075081 16 8 0.001397613 -0.000224020 0.000261021 17 8 -0.001980891 -0.006043843 0.000219953 18 1 -0.000488710 0.000448358 -0.001405741 19 8 -0.001642934 -0.002952456 0.001058693 20 8 0.003812558 0.000532113 0.000693568 ------------------------------------------------------------------- Cartesian Forces: Max 0.006043843 RMS 0.001284011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009443875 RMS 0.001895379 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21324 0.00200 0.00235 0.00252 0.00564 Eigenvalues --- 0.00686 0.01148 0.02375 0.02953 0.03727 Eigenvalues --- 0.04299 0.04329 0.04461 0.05390 0.05610 Eigenvalues --- 0.05646 0.06029 0.06912 0.07397 0.09645 Eigenvalues --- 0.11237 0.11868 0.12365 0.13184 0.14000 Eigenvalues --- 0.14588 0.14999 0.16202 0.17468 0.17847 Eigenvalues --- 0.18379 0.22757 0.23948 0.25352 0.25846 Eigenvalues --- 0.26923 0.28178 0.29940 0.30302 0.30916 Eigenvalues --- 0.31698 0.32282 0.32882 0.33000 0.33344 Eigenvalues --- 0.33573 0.33584 0.33892 0.34212 0.40161 Eigenvalues --- 0.47438 0.48800 0.62118 1.21767 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 0.92726 -0.15463 -0.12722 -0.10011 -0.09837 D37 A9 D21 D30 D26 1 -0.08377 0.06946 0.06923 0.06482 -0.06305 RFO step: Lambda0=1.573906047D-05 Lambda=-2.15517659D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08128103 RMS(Int)= 0.00905971 Iteration 2 RMS(Cart)= 0.01367220 RMS(Int)= 0.00055760 Iteration 3 RMS(Cart)= 0.00054746 RMS(Int)= 0.00001340 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05499 -0.00006 0.00000 0.00000 0.00000 2.05499 R2 2.05682 0.00011 0.00000 0.00028 0.00028 2.05710 R3 2.05635 0.00010 0.00000 0.00025 0.00025 2.05660 R4 2.85733 -0.00001 0.00000 -0.00033 -0.00033 2.85700 R5 2.07014 -0.00033 0.00000 -0.00032 -0.00032 2.06981 R6 2.93187 -0.00234 0.00000 0.00044 0.00044 2.93231 R7 2.67525 -0.00372 0.00000 -0.00133 -0.00133 2.67392 R8 2.07285 0.00033 0.00000 -0.00079 -0.00079 2.07206 R9 2.84319 -0.00023 0.00000 0.00194 0.00194 2.84513 R10 2.68794 -0.00083 0.00000 -0.00124 -0.00124 2.68670 R11 2.05235 0.00008 0.00000 0.00053 0.00053 2.05288 R12 2.84241 -0.00021 0.00000 -0.00236 -0.00236 2.84006 R13 2.22644 -0.00257 0.00000 -0.01118 -0.01118 2.21526 R14 2.06745 0.00016 0.00000 0.00063 0.00063 2.06808 R15 2.05708 0.00005 0.00000 0.00025 0.00025 2.05733 R16 2.06113 -0.00048 0.00000 -0.00025 -0.00025 2.06088 R17 2.62794 -0.00187 0.00000 -0.00649 -0.00649 2.62146 R18 1.82116 -0.00049 0.00000 -0.00242 -0.00242 1.81874 R19 2.69918 -0.00349 0.00000 -0.00421 -0.00421 2.69497 A1 1.88985 -0.00008 0.00000 -0.00082 -0.00082 1.88903 A2 1.90241 0.00006 0.00000 0.00195 0.00195 1.90436 A3 1.93155 0.00013 0.00000 0.00104 0.00104 1.93259 A4 1.90269 -0.00003 0.00000 -0.00056 -0.00056 1.90213 A5 1.92175 0.00009 0.00000 0.00030 0.00030 1.92205 A6 1.91511 -0.00016 0.00000 -0.00190 -0.00190 1.91322 A7 1.93287 -0.00153 0.00000 -0.00087 -0.00087 1.93201 A8 2.00487 0.00389 0.00000 0.00351 0.00350 2.00837 A9 1.86664 0.00321 0.00000 0.00289 0.00288 1.86953 A10 1.87092 0.00015 0.00000 0.00055 0.00055 1.87147 A11 1.90196 0.00045 0.00000 -0.00736 -0.00736 1.89460 A12 1.88435 -0.00644 0.00000 0.00062 0.00061 1.88496 A13 1.88157 0.00155 0.00000 0.00348 0.00345 1.88502 A14 1.92968 -0.00370 0.00000 0.00508 0.00507 1.93474 A15 1.95623 0.00165 0.00000 0.00359 0.00360 1.95983 A16 1.92355 0.00191 0.00000 0.00533 0.00527 1.92882 A17 1.90291 -0.00090 0.00000 -0.00654 -0.00653 1.89637 A18 1.87011 -0.00045 0.00000 -0.01097 -0.01097 1.85914 A19 1.97983 -0.00060 0.00000 -0.00330 -0.00336 1.97648 A20 2.02715 0.00236 0.00000 0.01300 0.01296 2.04010 A21 2.01718 -0.00103 0.00000 0.00090 0.00086 2.01804 A22 1.93642 -0.00042 0.00000 -0.00263 -0.00263 1.93379 A23 1.93828 -0.00013 0.00000 0.00052 0.00051 1.93879 A24 1.94156 0.00086 0.00000 0.00303 0.00302 1.94458 A25 1.88236 -0.00006 0.00000 -0.00184 -0.00184 1.88051 A26 1.88095 -0.00011 0.00000 -0.00143 -0.00143 1.87952 A27 1.88178 -0.00016 0.00000 0.00229 0.00228 1.88407 A28 1.90191 -0.00944 0.00000 -0.00830 -0.00830 1.89361 A29 1.76161 -0.00032 0.00000 -0.00193 -0.00193 1.75968 A30 1.90727 -0.00100 0.00000 -0.01049 -0.01049 1.89679 A31 1.76859 -0.00008 0.00000 -0.00894 -0.00894 1.75965 D1 3.05147 -0.00006 0.00000 0.00348 0.00348 3.05495 D2 -1.10935 0.00179 0.00000 0.00610 0.00610 -1.10325 D3 0.98124 -0.00167 0.00000 0.01110 0.01110 0.99234 D4 -1.14293 -0.00003 0.00000 0.00331 0.00331 -1.13962 D5 0.97944 0.00182 0.00000 0.00593 0.00593 0.98537 D6 3.07003 -0.00164 0.00000 0.01093 0.01093 3.08096 D7 0.95135 -0.00011 0.00000 0.00162 0.00162 0.95297 D8 3.07372 0.00174 0.00000 0.00424 0.00424 3.07795 D9 -1.11888 -0.00172 0.00000 0.00924 0.00924 -1.10964 D10 -1.11466 -0.00018 0.00000 -0.04074 -0.04074 -1.15540 D11 3.06483 -0.00128 0.00000 -0.05245 -0.05245 3.01238 D12 0.97958 0.00071 0.00000 -0.04438 -0.04438 0.93520 D13 1.04108 0.00059 0.00000 -0.03906 -0.03906 1.00202 D14 -1.06262 -0.00051 0.00000 -0.05077 -0.05077 -1.11339 D15 3.13531 0.00148 0.00000 -0.04270 -0.04270 3.09261 D16 3.08778 -0.00213 0.00000 -0.04707 -0.04707 3.04071 D17 0.98408 -0.00322 0.00000 -0.05878 -0.05878 0.92530 D18 -1.10117 -0.00123 0.00000 -0.05071 -0.05071 -1.15188 D19 2.92828 0.00065 0.00000 -0.01619 -0.01619 2.91209 D20 0.83806 0.00040 0.00000 -0.01277 -0.01277 0.82529 D21 -1.18848 0.00347 0.00000 -0.00986 -0.00987 -1.19835 D22 -2.51447 0.00175 0.00000 0.14597 0.14598 -2.36848 D23 1.36935 0.00136 0.00000 0.13318 0.13320 1.50255 D24 1.69026 0.00095 0.00000 0.13507 0.13505 1.82532 D25 -0.70910 0.00057 0.00000 0.12229 0.12227 -0.58683 D26 -0.37800 0.00125 0.00000 0.14641 0.14641 -0.23159 D27 -2.77737 0.00087 0.00000 0.13363 0.13363 -2.64374 D28 -1.46102 -0.00223 0.00000 0.00860 0.00860 -1.45242 D29 0.62073 0.00013 0.00000 0.01087 0.01083 0.63156 D30 2.70233 0.00165 0.00000 0.00740 0.00743 2.70976 D31 1.19844 0.00045 0.00000 -0.00197 -0.00195 1.19648 D32 -2.99139 0.00001 0.00000 -0.00569 -0.00568 -2.99707 D33 -0.89533 0.00030 0.00000 -0.00042 -0.00040 -0.89573 D34 -1.18506 -0.00017 0.00000 -0.01341 -0.01342 -1.19849 D35 0.90830 -0.00061 0.00000 -0.01713 -0.01715 0.89115 D36 3.00436 -0.00032 0.00000 -0.01186 -0.01187 2.99249 D37 0.93120 -0.00243 0.00000 0.00454 0.00454 0.93574 D38 -1.71237 -0.00263 0.00000 -0.27705 -0.27705 -1.98942 Item Value Threshold Converged? Maximum Force 0.009444 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.255206 0.001800 NO RMS Displacement 0.082823 0.001200 NO Predicted change in Energy=-1.297792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680230 1.311601 0.855570 2 1 0 -2.323072 1.191909 -0.013328 3 1 0 -2.084175 0.705091 1.664247 4 1 0 -1.684193 2.356292 1.160549 5 6 0 -0.266187 0.880705 0.538494 6 1 0 0.399128 1.083214 1.384675 7 6 0 -0.101905 -0.618434 0.173256 8 1 0 -0.336955 -1.212143 1.064628 9 6 0 1.299299 -0.905011 -0.297133 10 1 0 1.631279 0.333815 -0.735012 11 1 0 1.334223 -1.534687 -1.181678 12 6 0 2.321769 -1.212667 0.760502 13 1 0 2.113554 -2.177412 1.233344 14 1 0 3.322830 -1.260726 0.335277 15 1 0 2.325367 -0.453718 1.543654 16 8 0 0.165460 1.650121 -0.567781 17 8 0 1.538560 1.501823 -0.698043 18 1 0 -2.302554 -2.262589 -0.496811 19 8 0 -0.970939 -1.015318 -0.879647 20 8 0 -2.250448 -1.316750 -0.326651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087454 0.000000 3 H 1.088570 1.763044 0.000000 4 H 1.088305 1.772553 1.772051 0.000000 5 C 1.511862 2.152238 2.145516 2.138937 0.000000 6 H 2.157740 3.062123 2.527435 2.451772 1.095298 7 C 2.584898 2.871539 2.811435 3.511037 1.551710 8 H 2.866597 3.299412 2.662350 3.815493 2.159129 9 C 3.888404 4.195139 4.229342 4.654262 2.517499 10 H 3.801592 4.110236 4.438342 4.321564 2.349741 11 H 4.619379 4.709052 4.980094 5.453126 3.369632 12 C 4.732543 5.287282 4.889467 5.380078 3.336017 13 H 5.168048 5.708780 5.110326 5.914614 3.936758 14 H 5.649617 6.165480 5.904769 6.231707 4.184264 15 H 4.431096 5.171099 4.560859 4.911160 3.083372 16 O 2.355228 2.590400 3.306946 2.628121 1.414979 17 O 3.579177 3.934093 4.397659 3.817148 2.274187 18 H 3.871829 3.488228 3.677634 4.946037 3.885736 19 O 2.988080 2.729582 3.266573 4.004858 2.470364 20 O 2.937860 2.529192 2.842386 4.002954 3.084570 6 7 8 9 10 6 H 0.000000 7 C 2.148063 0.000000 8 H 2.431648 1.096487 0.000000 9 C 2.755326 1.505578 2.150825 0.000000 10 H 2.563760 2.176155 3.082634 1.355226 0.000000 11 H 3.783382 2.176655 2.818290 1.086339 1.943979 12 C 3.058956 2.563624 2.676062 1.502893 2.259412 13 H 3.686983 2.909031 2.639167 2.150436 3.226961 14 H 3.891442 3.488208 3.732068 2.149686 2.559184 15 H 2.469379 2.792270 2.809383 2.155220 2.508841 16 O 2.046478 2.401450 3.333128 2.808477 1.977183 17 O 2.410655 2.818825 3.740345 2.451699 1.172266 18 H 4.693983 2.827560 2.721233 3.854379 4.719438 19 O 3.377584 1.421739 2.054478 2.346375 2.934726 20 O 3.963422 2.313826 2.368134 3.573669 4.237797 11 12 13 14 15 11 H 0.000000 12 C 2.202501 0.000000 13 H 2.617783 1.094380 0.000000 14 H 2.516101 1.088691 1.763288 0.000000 15 H 3.094882 1.090570 1.764165 1.762489 0.000000 16 O 3.447590 3.822246 4.657160 4.388340 3.680964 17 O 3.081566 3.179501 4.194955 3.447179 3.077078 18 H 3.771609 4.905868 4.743702 5.774170 5.371514 19 O 2.382171 3.683879 3.915264 4.469085 4.129578 20 O 3.691671 4.700841 4.713687 5.612728 5.018062 16 17 18 19 20 16 O 0.000000 17 O 1.387214 0.000000 18 H 4.626601 5.381956 0.000000 19 O 2.914315 3.559012 1.864255 0.000000 20 O 3.833678 4.736969 0.962436 1.426117 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643854 1.359330 0.864732 2 1 0 -2.304562 1.218432 0.012576 3 1 0 -2.039092 0.785052 1.700780 4 1 0 -1.630078 2.413592 1.134453 5 6 0 -0.241148 0.901128 0.535808 6 1 0 0.442534 1.123763 1.362058 7 6 0 -0.100971 -0.611233 0.218132 8 1 0 -0.325625 -1.171988 1.133210 9 6 0 1.287602 -0.930170 -0.268599 10 1 0 1.625200 0.289269 -0.754020 11 1 0 1.298388 -1.589398 -1.131985 12 6 0 2.326599 -1.214612 0.779382 13 1 0 2.116525 -2.160463 1.288205 14 1 0 3.318709 -1.288865 0.337282 15 1 0 2.353852 -0.430041 1.536382 16 8 0 0.177934 1.627944 -0.603612 17 8 0 1.546506 1.458891 -0.754588 18 1 0 -2.332635 -2.250277 -0.354847 19 8 0 -0.994499 -1.032573 -0.804327 20 8 0 -2.266515 -1.299979 -0.217576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8838454 1.4007211 0.9942618 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8291130418 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.8171335724 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-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-15-2ts13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.009167 0.004672 -0.012626 Ang= -1.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.816281286 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001105 -0.000036628 -0.000076167 2 1 -0.000025170 0.000000672 -0.000014234 3 1 0.000025278 0.000009918 0.000008190 4 1 -0.000018035 -0.000001141 -0.000047974 5 6 0.000071625 -0.000028511 -0.000185491 6 1 -0.000002029 -0.000135846 0.000157043 7 6 -0.000206178 -0.000182641 -0.000284498 8 1 0.000258323 0.000305609 0.000161639 9 6 0.000233208 -0.000179119 0.000378841 10 1 -0.000007054 -0.000343179 -0.000236288 11 1 -0.000024708 0.000367757 -0.000252421 12 6 -0.000133246 -0.000346502 -0.000001768 13 1 -0.000009538 0.000048079 0.000018388 14 1 -0.000001389 -0.000002367 0.000007349 15 1 -0.000072345 0.000128525 0.000058294 16 8 0.000348193 0.000004875 0.000051599 17 8 -0.000195146 0.000712062 0.000055279 18 1 -0.000003969 0.000120582 -0.000214062 19 8 -0.000305348 -0.000506007 0.000225626 20 8 0.000068633 0.000063861 0.000190653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712062 RMS 0.000199363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029203 RMS 0.000215427 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21308 0.00201 0.00234 0.00251 0.00586 Eigenvalues --- 0.00686 0.01158 0.02379 0.02954 0.03728 Eigenvalues --- 0.04308 0.04329 0.04464 0.05392 0.05610 Eigenvalues --- 0.05648 0.06034 0.06914 0.07399 0.09652 Eigenvalues --- 0.11239 0.11868 0.12365 0.13192 0.14001 Eigenvalues --- 0.14594 0.15000 0.16203 0.17491 0.17858 Eigenvalues --- 0.18379 0.22780 0.23957 0.25358 0.25847 Eigenvalues --- 0.26933 0.28179 0.29944 0.30303 0.30914 Eigenvalues --- 0.31698 0.32281 0.32883 0.33000 0.33344 Eigenvalues --- 0.33574 0.33584 0.33891 0.34212 0.40179 Eigenvalues --- 0.47481 0.48802 0.62118 1.21961 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92745 0.15425 0.12728 0.09990 0.09829 D37 A9 D21 D30 D26 1 0.08361 -0.06954 -0.06875 -0.06472 0.06273 RFO step: Lambda0=1.487648574D-09 Lambda=-9.48840862D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02109681 RMS(Int)= 0.00018622 Iteration 2 RMS(Cart)= 0.00024879 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05499 0.00003 0.00000 0.00010 0.00010 2.05509 R2 2.05710 -0.00001 0.00000 -0.00019 -0.00019 2.05691 R3 2.05660 -0.00001 0.00000 -0.00009 -0.00009 2.05651 R4 2.85700 -0.00002 0.00000 0.00012 0.00012 2.85713 R5 2.06981 0.00009 0.00000 0.00062 0.00062 2.07043 R6 2.93231 0.00009 0.00000 0.00121 0.00121 2.93352 R7 2.67392 0.00035 0.00000 -0.00051 -0.00051 2.67342 R8 2.07206 -0.00009 0.00000 -0.00053 -0.00053 2.07153 R9 2.84513 -0.00008 0.00000 0.00066 0.00066 2.84579 R10 2.68670 0.00009 0.00000 -0.00135 -0.00135 2.68535 R11 2.05288 -0.00001 0.00000 0.00001 0.00001 2.05290 R12 2.84006 -0.00005 0.00000 -0.00074 -0.00074 2.83932 R13 2.21526 0.00035 0.00000 0.00086 0.00086 2.21612 R14 2.06808 -0.00003 0.00000 -0.00028 -0.00028 2.06779 R15 2.05733 0.00000 0.00000 -0.00013 -0.00013 2.05720 R16 2.06088 0.00013 0.00000 0.00092 0.00092 2.06180 R17 2.62146 -0.00022 0.00000 -0.00079 -0.00079 2.62067 R18 1.81874 -0.00008 0.00000 -0.00045 -0.00045 1.81829 R19 2.69497 -0.00011 0.00000 0.00124 0.00124 2.69621 A1 1.88903 0.00001 0.00000 0.00009 0.00009 1.88913 A2 1.90436 -0.00003 0.00000 -0.00014 -0.00014 1.90422 A3 1.93259 0.00002 0.00000 -0.00004 -0.00004 1.93255 A4 1.90213 0.00001 0.00000 0.00041 0.00041 1.90254 A5 1.92205 -0.00002 0.00000 0.00004 0.00004 1.92209 A6 1.91322 0.00002 0.00000 -0.00036 -0.00036 1.91286 A7 1.93201 0.00020 0.00000 0.00045 0.00044 1.93245 A8 2.00837 -0.00036 0.00000 -0.00116 -0.00117 2.00720 A9 1.86953 -0.00040 0.00000 -0.00116 -0.00116 1.86836 A10 1.87147 -0.00010 0.00000 -0.00398 -0.00398 1.86749 A11 1.89460 -0.00003 0.00000 0.00066 0.00067 1.89527 A12 1.88496 0.00072 0.00000 0.00551 0.00551 1.89047 A13 1.88502 -0.00011 0.00000 -0.00674 -0.00675 1.87827 A14 1.93474 0.00002 0.00000 -0.00038 -0.00041 1.93434 A15 1.95983 -0.00006 0.00000 0.00504 0.00504 1.96487 A16 1.92882 -0.00013 0.00000 -0.00308 -0.00310 1.92572 A17 1.89637 0.00002 0.00000 0.00145 0.00146 1.89783 A18 1.85914 0.00027 0.00000 0.00382 0.00382 1.86295 A19 1.97648 0.00017 0.00000 0.00142 0.00142 1.97789 A20 2.04010 -0.00051 0.00000 -0.00443 -0.00443 2.03567 A21 2.01804 0.00027 0.00000 0.00503 0.00504 2.02308 A22 1.93379 0.00003 0.00000 0.00005 0.00005 1.93384 A23 1.93879 0.00004 0.00000 0.00225 0.00225 1.94104 A24 1.94458 -0.00015 0.00000 -0.00354 -0.00355 1.94104 A25 1.88051 0.00001 0.00000 0.00120 0.00120 1.88171 A26 1.87952 0.00002 0.00000 -0.00045 -0.00046 1.87906 A27 1.88407 0.00005 0.00000 0.00058 0.00058 1.88465 A28 1.89361 0.00103 0.00000 0.00052 0.00052 1.89413 A29 1.75968 -0.00003 0.00000 -0.00328 -0.00328 1.75640 A30 1.89679 0.00002 0.00000 -0.00129 -0.00129 1.89549 A31 1.75965 -0.00017 0.00000 -0.00340 -0.00340 1.75625 D1 3.05495 0.00003 0.00000 0.01240 0.01240 3.06736 D2 -1.10325 -0.00020 0.00000 0.00663 0.00663 -1.09662 D3 0.99234 0.00020 0.00000 0.01205 0.01205 1.00440 D4 -1.13962 0.00004 0.00000 0.01253 0.01253 -1.12709 D5 0.98537 -0.00020 0.00000 0.00675 0.00675 0.99211 D6 3.08096 0.00020 0.00000 0.01217 0.01217 3.09313 D7 0.95297 0.00004 0.00000 0.01283 0.01284 0.96580 D8 3.07795 -0.00019 0.00000 0.00706 0.00706 3.08501 D9 -1.10964 0.00021 0.00000 0.01248 0.01248 -1.09716 D10 -1.15540 -0.00010 0.00000 -0.02366 -0.02365 -1.17905 D11 3.01238 0.00012 0.00000 -0.01530 -0.01530 2.99707 D12 0.93520 -0.00019 0.00000 -0.02323 -0.02324 0.91196 D13 1.00202 -0.00016 0.00000 -0.02693 -0.02692 0.97510 D14 -1.11339 0.00006 0.00000 -0.01857 -0.01856 -1.13196 D15 3.09261 -0.00025 0.00000 -0.02650 -0.02650 3.06611 D16 3.04071 0.00011 0.00000 -0.02541 -0.02540 3.01531 D17 0.92530 0.00033 0.00000 -0.01705 -0.01705 0.90825 D18 -1.15188 0.00002 0.00000 -0.02498 -0.02499 -1.17686 D19 2.91209 0.00003 0.00000 -0.00270 -0.00270 2.90939 D20 0.82529 0.00004 0.00000 -0.00293 -0.00293 0.82236 D21 -1.19835 -0.00021 0.00000 -0.00152 -0.00152 -1.19987 D22 -2.36848 0.00011 0.00000 0.03334 0.03334 -2.33515 D23 1.50255 0.00007 0.00000 0.02864 0.02864 1.53119 D24 1.82532 0.00033 0.00000 0.04403 0.04403 1.86934 D25 -0.58683 0.00028 0.00000 0.03933 0.03933 -0.54750 D26 -0.23159 0.00022 0.00000 0.04173 0.04173 -0.18986 D27 -2.64374 0.00018 0.00000 0.03703 0.03703 -2.60670 D28 -1.45242 0.00017 0.00000 0.01054 0.01054 -1.44187 D29 0.63156 0.00000 0.00000 0.00622 0.00622 0.63778 D30 2.70976 0.00000 0.00000 0.00545 0.00544 2.71520 D31 1.19648 -0.00005 0.00000 -0.00344 -0.00344 1.19304 D32 -2.99707 0.00001 0.00000 -0.00042 -0.00042 -2.99749 D33 -0.89573 0.00000 0.00000 -0.00056 -0.00056 -0.89629 D34 -1.19849 -0.00004 0.00000 -0.00663 -0.00663 -1.20512 D35 0.89115 0.00002 0.00000 -0.00361 -0.00361 0.88754 D36 2.99249 0.00001 0.00000 -0.00375 -0.00375 2.98874 D37 0.93574 0.00050 0.00000 0.00499 0.00499 0.94073 D38 -1.98942 -0.00038 0.00000 -0.04930 -0.04930 -2.03871 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.074231 0.001800 NO RMS Displacement 0.021135 0.001200 NO Predicted change in Energy=-4.825920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685896 1.312379 0.839847 2 1 0 -2.322371 1.181292 -0.032152 3 1 0 -2.092215 0.711741 1.651578 4 1 0 -1.696611 2.359970 1.134373 5 6 0 -0.267649 0.885424 0.536190 6 1 0 0.389156 1.087541 1.389507 7 6 0 -0.096733 -0.615181 0.177357 8 1 0 -0.315294 -1.198914 1.079108 9 6 0 1.303524 -0.895309 -0.300789 10 1 0 1.641754 0.349992 -0.723570 11 1 0 1.337241 -1.501840 -1.201417 12 6 0 2.321349 -1.227792 0.753250 13 1 0 2.106774 -2.199745 1.207785 14 1 0 3.324431 -1.271080 0.332477 15 1 0 2.322250 -0.482617 1.550195 16 8 0 0.171672 1.658494 -0.564158 17 8 0 1.546428 1.518036 -0.680463 18 1 0 -2.315489 -2.267585 -0.483821 19 8 0 -0.974356 -1.031551 -0.859815 20 8 0 -2.247156 -1.328138 -0.287369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087505 0.000000 3 H 1.088471 1.763065 0.000000 4 H 1.088259 1.772467 1.772192 0.000000 5 C 1.511927 2.152309 2.145530 2.138701 0.000000 6 H 2.158360 3.063051 2.523313 2.456540 1.095625 7 C 2.584535 2.867869 2.813539 3.510985 1.552350 8 H 2.870956 3.305848 2.671286 3.817950 2.154413 9 C 3.887360 4.187069 4.233839 4.653745 2.517961 10 H 3.800489 4.108942 4.440126 4.317018 2.349362 11 H 4.607162 4.686057 4.980029 5.438175 3.360652 12 C 4.745312 5.290055 4.903910 5.400120 3.348987 13 H 5.182156 5.708430 5.128861 5.938192 3.950594 14 H 5.659952 6.167126 5.917065 6.248073 4.194645 15 H 4.448802 5.181208 4.574306 4.940086 3.099568 16 O 2.354058 2.594418 3.306209 2.620603 1.414711 17 O 3.577926 3.937170 4.396391 3.810483 2.274053 18 H 3.868414 3.478333 3.672351 4.941238 3.895579 19 O 2.981468 2.720081 3.255115 4.000107 2.474482 20 O 2.925399 2.523495 2.818622 3.990814 3.081648 6 7 8 9 10 6 H 0.000000 7 C 2.145847 0.000000 8 H 2.412566 1.096206 0.000000 9 C 2.761315 1.505926 2.148689 0.000000 10 H 2.564776 2.183017 3.078765 1.357909 0.000000 11 H 3.783734 2.177949 2.832566 1.086346 1.936581 12 C 3.082039 2.560091 2.656860 1.502502 2.265447 13 H 3.713420 2.903113 2.623859 2.150014 3.232265 14 H 3.911041 3.486922 3.716216 2.150882 2.564081 15 H 2.495610 2.784553 2.773381 2.152732 2.515218 16 O 2.046972 2.406550 3.332002 2.805772 1.974520 17 O 2.410266 2.826030 3.734155 2.455074 1.172720 18 H 4.699078 2.844376 2.754193 3.874777 4.750679 19 O 3.377746 1.421025 2.054700 2.349428 2.961630 20 O 3.949375 2.312704 2.369821 3.576989 4.257935 11 12 13 14 15 11 H 0.000000 12 C 2.205514 0.000000 13 H 2.623643 1.094229 0.000000 14 H 2.520913 1.088621 1.763880 0.000000 15 H 3.095226 1.091058 1.764143 1.763201 0.000000 16 O 3.428171 3.832404 4.665877 4.396162 3.698625 17 O 3.071613 3.193057 4.207299 3.459264 3.095214 18 H 3.800492 4.910375 4.735244 5.785158 5.369539 19 O 2.383557 3.674529 3.890117 4.467494 4.120326 20 O 3.703182 4.686598 4.685285 5.606251 4.997101 16 17 18 19 20 16 O 0.000000 17 O 1.386797 0.000000 18 H 4.648281 5.411469 0.000000 19 O 2.938901 3.589835 1.862199 0.000000 20 O 3.853221 4.758835 0.962197 1.426772 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646905 1.364027 0.844639 2 1 0 -2.297637 1.222725 -0.015157 3 1 0 -2.052916 0.791880 1.676849 4 1 0 -1.634385 2.418779 1.112315 5 6 0 -0.241031 0.903129 0.533172 6 1 0 0.431067 1.114572 1.372201 7 6 0 -0.102568 -0.609033 0.210701 8 1 0 -0.319319 -1.165497 1.129959 9 6 0 1.285601 -0.927274 -0.278708 10 1 0 1.640700 0.300364 -0.737759 11 1 0 1.295791 -1.557008 -1.163852 12 6 0 2.311610 -1.251798 0.769862 13 1 0 2.085573 -2.207724 1.251995 14 1 0 3.307834 -1.324455 0.337016 15 1 0 2.337136 -0.486769 1.547349 16 8 0 0.197148 1.639675 -0.592397 17 8 0 1.567368 1.470701 -0.723360 18 1 0 -2.360097 -2.236039 -0.378268 19 8 0 -1.001883 -1.035175 -0.803669 20 8 0 -2.271882 -1.293343 -0.206904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8800010 1.4034218 0.9878454 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.5051255380 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4931704014 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-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-15-2ts13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002996 0.001670 0.002918 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.816326212 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000280 0.000026302 -0.000019572 2 1 0.000009133 0.000031298 0.000023074 3 1 -0.000014617 0.000000884 0.000013674 4 1 0.000010869 0.000010682 0.000023328 5 6 -0.000103770 0.000032915 -0.000000789 6 1 -0.000046766 0.000081001 -0.000065031 7 6 0.000113152 0.000249911 0.000149953 8 1 -0.000075546 -0.000107457 -0.000004446 9 6 -0.000098638 0.000167066 -0.000191344 10 1 -0.000045863 0.000051436 0.000244329 11 1 0.000022018 -0.000035811 0.000008577 12 6 0.000056425 0.000108886 -0.000018668 13 1 0.000005613 -0.000040447 -0.000005692 14 1 0.000006918 -0.000012661 -0.000010520 15 1 0.000071107 -0.000092683 -0.000034809 16 8 -0.000144989 -0.000050179 -0.000038738 17 8 0.000092519 -0.000375073 -0.000001854 18 1 -0.000054391 -0.000034918 -0.000018188 19 8 0.000074008 0.000013456 -0.000060105 20 8 0.000123099 -0.000024607 0.000006822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375073 RMS 0.000093128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178792 RMS 0.000210492 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21259 0.00190 0.00225 0.00244 0.00496 Eigenvalues --- 0.00690 0.01145 0.02386 0.02956 0.03721 Eigenvalues --- 0.04295 0.04330 0.04462 0.05394 0.05609 Eigenvalues --- 0.05648 0.06033 0.06914 0.07401 0.09652 Eigenvalues --- 0.11240 0.11867 0.12366 0.13192 0.14000 Eigenvalues --- 0.14595 0.15000 0.16205 0.17520 0.17867 Eigenvalues --- 0.18378 0.22807 0.23967 0.25366 0.25845 Eigenvalues --- 0.26947 0.28178 0.29948 0.30303 0.30910 Eigenvalues --- 0.31697 0.32277 0.32883 0.33003 0.33344 Eigenvalues --- 0.33575 0.33582 0.33890 0.34213 0.40205 Eigenvalues --- 0.47508 0.48806 0.62117 1.21941 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92763 0.15374 0.12674 0.09960 0.09794 D37 A9 D21 D30 A8 1 0.08308 -0.06928 -0.06855 -0.06506 -0.05990 RFO step: Lambda0=6.474227296D-07 Lambda=-1.16652829D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00945045 RMS(Int)= 0.00002601 Iteration 2 RMS(Cart)= 0.00003854 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 -0.00003 0.00000 -0.00004 -0.00004 2.05505 R2 2.05691 0.00001 0.00000 0.00004 0.00004 2.05696 R3 2.05651 0.00002 0.00000 0.00006 0.00006 2.05658 R4 2.85713 0.00002 0.00000 0.00002 0.00002 2.85715 R5 2.07043 -0.00006 0.00000 -0.00022 -0.00022 2.07021 R6 2.93352 -0.00012 0.00000 -0.00013 -0.00013 2.93339 R7 2.67342 -0.00039 0.00000 0.00009 0.00009 2.67351 R8 2.07153 0.00007 0.00000 0.00002 0.00002 2.07154 R9 2.84579 0.00012 0.00000 0.00053 0.00053 2.84631 R10 2.68535 -0.00002 0.00000 0.00093 0.00093 2.68628 R11 2.05290 0.00001 0.00000 0.00004 0.00004 2.05293 R12 2.83932 0.00006 0.00000 0.00005 0.00005 2.83937 R13 2.21612 -0.00006 0.00000 -0.00238 -0.00238 2.21374 R14 2.06779 0.00003 0.00000 0.00018 0.00018 2.06798 R15 2.05720 0.00001 0.00000 0.00009 0.00009 2.05728 R16 2.06180 -0.00009 0.00000 -0.00025 -0.00025 2.06155 R17 2.62067 0.00006 0.00000 0.00070 0.00070 2.62137 R18 1.81829 0.00004 0.00000 0.00007 0.00007 1.81836 R19 2.69621 -0.00005 0.00000 -0.00015 -0.00015 2.69606 A1 1.88913 -0.00001 0.00000 0.00016 0.00016 1.88928 A2 1.90422 0.00000 0.00000 -0.00013 -0.00013 1.90409 A3 1.93255 0.00003 0.00000 0.00033 0.00033 1.93288 A4 1.90254 -0.00001 0.00000 -0.00014 -0.00014 1.90240 A5 1.92209 0.00002 0.00000 0.00020 0.00020 1.92229 A6 1.91286 -0.00002 0.00000 -0.00042 -0.00042 1.91244 A7 1.93245 -0.00020 0.00000 -0.00039 -0.00039 1.93206 A8 2.00720 0.00043 0.00000 0.00064 0.00064 2.00784 A9 1.86836 0.00039 0.00000 0.00034 0.00034 1.86870 A10 1.86749 0.00006 0.00000 0.00083 0.00083 1.86831 A11 1.89527 0.00004 0.00000 -0.00076 -0.00076 1.89450 A12 1.89047 -0.00074 0.00000 -0.00077 -0.00077 1.88970 A13 1.87827 0.00011 0.00000 0.00153 0.00153 1.87980 A14 1.93434 -0.00014 0.00000 0.00176 0.00176 1.93610 A15 1.96487 0.00011 0.00000 -0.00113 -0.00113 1.96374 A16 1.92572 0.00017 0.00000 0.00080 0.00079 1.92651 A17 1.89783 -0.00005 0.00000 -0.00099 -0.00099 1.89684 A18 1.86295 -0.00020 0.00000 -0.00200 -0.00200 1.86095 A19 1.97789 -0.00014 0.00000 -0.00106 -0.00106 1.97683 A20 2.03567 0.00040 0.00000 0.00282 0.00282 2.03849 A21 2.02308 -0.00020 0.00000 -0.00123 -0.00123 2.02185 A22 1.93384 -0.00002 0.00000 -0.00017 -0.00017 1.93368 A23 1.94104 -0.00004 0.00000 -0.00055 -0.00055 1.94049 A24 1.94104 0.00013 0.00000 0.00123 0.00123 1.94227 A25 1.88171 -0.00001 0.00000 -0.00048 -0.00048 1.88122 A26 1.87906 -0.00003 0.00000 -0.00007 -0.00007 1.87899 A27 1.88465 -0.00004 0.00000 0.00001 0.00001 1.88466 A28 1.89413 -0.00118 0.00000 -0.00116 -0.00116 1.89296 A29 1.75640 -0.00013 0.00000 -0.00063 -0.00063 1.75577 A30 1.89549 -0.00002 0.00000 -0.00015 -0.00015 1.89534 A31 1.75625 0.00008 0.00000 0.00032 0.00032 1.75658 D1 3.06736 -0.00004 0.00000 -0.00199 -0.00199 3.06536 D2 -1.09662 0.00019 0.00000 -0.00073 -0.00073 -1.09735 D3 1.00440 -0.00020 0.00000 -0.00106 -0.00106 1.00334 D4 -1.12709 -0.00002 0.00000 -0.00145 -0.00145 -1.12855 D5 0.99211 0.00021 0.00000 -0.00019 -0.00019 0.99192 D6 3.09313 -0.00018 0.00000 -0.00052 -0.00052 3.09261 D7 0.96580 -0.00003 0.00000 -0.00177 -0.00177 0.96404 D8 3.08501 0.00020 0.00000 -0.00051 -0.00051 3.08450 D9 -1.09716 -0.00020 0.00000 -0.00084 -0.00084 -1.09799 D10 -1.17905 0.00002 0.00000 -0.00306 -0.00306 -1.18211 D11 2.99707 -0.00018 0.00000 -0.00605 -0.00605 2.99102 D12 0.91196 0.00010 0.00000 -0.00396 -0.00396 0.90800 D13 0.97510 0.00009 0.00000 -0.00250 -0.00250 0.97260 D14 -1.13196 -0.00011 0.00000 -0.00549 -0.00549 -1.13745 D15 3.06611 0.00017 0.00000 -0.00340 -0.00340 3.06272 D16 3.01531 -0.00021 0.00000 -0.00335 -0.00335 3.01196 D17 0.90825 -0.00041 0.00000 -0.00634 -0.00634 0.90191 D18 -1.17686 -0.00013 0.00000 -0.00425 -0.00425 -1.18111 D19 2.90939 -0.00006 0.00000 -0.00211 -0.00211 2.90728 D20 0.82236 -0.00006 0.00000 -0.00142 -0.00142 0.82094 D21 -1.19987 0.00025 0.00000 -0.00158 -0.00159 -1.20145 D22 -2.33515 0.00009 0.00000 0.01370 0.01370 -2.32145 D23 1.53119 0.00010 0.00000 0.01362 0.01362 1.54482 D24 1.86934 -0.00007 0.00000 0.01016 0.01016 1.87950 D25 -0.54750 -0.00006 0.00000 0.01009 0.01009 -0.53741 D26 -0.18986 0.00001 0.00000 0.01207 0.01207 -0.17779 D27 -2.60670 0.00002 0.00000 0.01200 0.01200 -2.59470 D28 -1.44187 -0.00019 0.00000 -0.00295 -0.00294 -1.44482 D29 0.63778 -0.00001 0.00000 -0.00240 -0.00240 0.63538 D30 2.71520 0.00006 0.00000 -0.00309 -0.00309 2.71211 D31 1.19304 0.00004 0.00000 0.00027 0.00027 1.19331 D32 -2.99749 -0.00001 0.00000 -0.00081 -0.00081 -2.99831 D33 -0.89629 0.00000 0.00000 -0.00034 -0.00034 -0.89663 D34 -1.20512 0.00002 0.00000 0.00006 0.00006 -1.20506 D35 0.88754 -0.00004 0.00000 -0.00102 -0.00102 0.88652 D36 2.98874 -0.00002 0.00000 -0.00054 -0.00054 2.98820 D37 0.94073 -0.00052 0.00000 0.00075 0.00075 0.94148 D38 -2.03871 -0.00006 0.00000 -0.00024 -0.00024 -2.03896 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.030983 0.001800 NO RMS Displacement 0.009453 0.001200 NO Predicted change in Energy=-5.515491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690603 1.315502 0.833719 2 1 0 -2.324078 1.181862 -0.040048 3 1 0 -2.099126 0.716651 1.645695 4 1 0 -1.703164 2.363844 1.125616 5 6 0 -0.270775 0.889539 0.536070 6 1 0 0.382744 1.096310 1.390648 7 6 0 -0.095711 -0.611670 0.182082 8 1 0 -0.312920 -1.194553 1.084719 9 6 0 1.303984 -0.891417 -0.298797 10 1 0 1.644675 0.354637 -0.711937 11 1 0 1.334800 -1.490189 -1.204728 12 6 0 2.324052 -1.236139 0.749163 13 1 0 2.108430 -2.211994 1.194992 14 1 0 3.325529 -1.278565 0.324380 15 1 0 2.330255 -0.499013 1.553356 16 8 0 0.171517 1.659486 -0.565340 17 8 0 1.547560 1.521428 -0.673436 18 1 0 -2.309025 -2.273945 -0.474957 19 8 0 -0.973395 -1.032573 -0.853882 20 8 0 -2.243941 -1.334085 -0.279203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087483 0.000000 3 H 1.088494 1.763166 0.000000 4 H 1.088293 1.772396 1.772149 0.000000 5 C 1.511936 2.152538 2.145700 2.138429 0.000000 6 H 2.158004 3.062857 2.523662 2.455178 1.095510 7 C 2.585015 2.869097 2.814298 3.511103 1.552284 8 H 2.874263 3.310167 2.675431 3.820555 2.155512 9 C 3.888527 4.186678 4.236520 4.654957 2.519658 10 H 3.799525 4.109347 4.439091 4.315269 2.347890 11 H 4.602199 4.678005 4.978646 5.432615 3.357284 12 C 4.757675 5.298556 4.917486 5.414800 3.361107 13 H 5.196768 5.717579 5.146225 5.955783 3.964127 14 H 5.670114 6.172890 5.929051 6.260741 4.204627 15 H 4.469635 5.198758 4.594103 4.964613 3.119022 16 O 2.354396 2.594619 3.306574 2.621046 1.414760 17 O 3.577656 3.937774 4.395948 3.809654 2.273441 18 H 3.870298 3.483098 3.672178 4.943479 3.896700 19 O 2.979235 2.718528 3.251914 3.998328 2.473896 20 O 2.926618 2.528558 2.816332 3.992572 3.082622 6 7 8 9 10 6 H 0.000000 7 C 2.146333 0.000000 8 H 2.413626 1.096214 0.000000 9 C 2.766580 1.506204 2.149509 0.000000 10 H 2.561915 2.182192 3.075733 1.356246 0.000000 11 H 3.785811 2.177476 2.836186 1.086365 1.934489 12 C 3.101693 2.562576 2.658561 1.502529 2.264273 13 H 3.736462 2.906073 2.628741 2.149992 3.230950 14 H 3.928988 3.488536 3.717994 2.150553 2.562532 15 H 2.522762 2.788977 2.773043 2.153528 2.516006 16 O 2.046380 2.405868 3.332103 2.803683 1.973403 17 O 2.407896 2.825307 3.732164 2.453875 1.171459 18 H 4.699438 2.844928 2.753564 3.872500 4.753666 19 O 3.377746 1.421517 2.054419 2.348298 2.966276 20 O 3.949012 2.312911 2.368248 3.575488 4.261499 11 12 13 14 15 11 H 0.000000 12 C 2.204734 0.000000 13 H 2.622625 1.094326 0.000000 14 H 2.519118 1.088667 1.763685 0.000000 15 H 3.095220 1.090926 1.764068 1.763138 0.000000 16 O 3.417968 3.840048 4.673196 4.401312 3.715931 17 O 3.065514 3.198578 4.212367 3.463636 3.106991 18 H 3.797934 4.903154 4.722974 5.777363 5.365385 19 O 2.379133 3.672104 3.884143 4.464254 4.122327 20 O 3.699777 4.683342 4.678366 5.602356 4.997888 16 17 18 19 20 16 O 0.000000 17 O 1.387170 0.000000 18 H 4.651144 5.414564 0.000000 19 O 2.939603 3.593147 1.862389 0.000000 20 O 3.857172 4.762862 0.962233 1.426692 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657989 1.358776 0.837981 2 1 0 -2.304264 1.214307 -0.024617 3 1 0 -2.064967 0.785081 1.668680 4 1 0 -1.651609 2.413685 1.105392 5 6 0 -0.248367 0.904966 0.533066 6 1 0 0.418774 1.121794 1.374524 7 6 0 -0.099653 -0.606495 0.212201 8 1 0 -0.313980 -1.164966 1.130820 9 6 0 1.289670 -0.918102 -0.279057 10 1 0 1.643265 0.312821 -0.725379 11 1 0 1.300381 -1.538144 -1.171033 12 6 0 2.317684 -1.253512 0.764149 13 1 0 2.093482 -2.215438 1.235297 14 1 0 3.313024 -1.320668 0.328276 15 1 0 2.344723 -0.498081 1.550732 16 8 0 0.191232 1.642469 -0.591383 17 8 0 1.563652 1.481506 -0.713016 18 1 0 -2.345027 -2.250510 -0.378670 19 8 0 -0.996315 -1.038257 -0.802830 20 8 0 -2.263803 -1.307428 -0.205778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8771423 1.4050549 0.9856112 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.3959101773 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.3839745237 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-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-15-2ts13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000845 0.000453 -0.002098 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.816330049 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000382 0.000013296 0.000011854 2 1 0.000006568 -0.000021775 -0.000005879 3 1 -0.000001174 -0.000004177 -0.000010227 4 1 0.000002741 -0.000006632 0.000009535 5 6 0.000018900 -0.000008385 -0.000004299 6 1 0.000024966 -0.000007438 0.000003690 7 6 -0.000056863 -0.000017966 -0.000063645 8 1 0.000010674 0.000006255 0.000002682 9 6 0.000001366 -0.000053314 0.000075924 10 1 0.000013267 0.000069812 -0.000084622 11 1 -0.000002466 0.000004839 0.000003126 12 6 -0.000010119 -0.000027438 0.000006812 13 1 0.000000113 0.000008231 -0.000000946 14 1 -0.000004860 0.000000803 0.000001406 15 1 -0.000021990 0.000021172 0.000001954 16 8 0.000075888 0.000007189 0.000014342 17 8 -0.000077314 0.000018611 0.000008169 18 1 -0.000019385 0.000005082 -0.000020585 19 8 0.000021612 -0.000011762 0.000030574 20 8 0.000018458 0.000003596 0.000020133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084622 RMS 0.000028391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360882 RMS 0.000064379 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21381 0.00208 0.00239 0.00244 0.00394 Eigenvalues --- 0.00688 0.01151 0.02386 0.02956 0.03717 Eigenvalues --- 0.04309 0.04348 0.04473 0.05394 0.05610 Eigenvalues --- 0.05654 0.06046 0.06917 0.07400 0.09661 Eigenvalues --- 0.11232 0.11869 0.12366 0.13212 0.14000 Eigenvalues --- 0.14612 0.15001 0.16208 0.17529 0.17877 Eigenvalues --- 0.18384 0.22814 0.23973 0.25378 0.25848 Eigenvalues --- 0.26963 0.28178 0.29971 0.30305 0.30928 Eigenvalues --- 0.31699 0.32283 0.32884 0.33009 0.33344 Eigenvalues --- 0.33576 0.33585 0.33891 0.34213 0.40238 Eigenvalues --- 0.47569 0.48809 0.62094 1.22318 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92769 0.15348 0.12654 0.09931 0.09853 D37 A9 D21 D26 D30 1 0.08440 -0.06926 -0.06921 0.06850 -0.06616 RFO step: Lambda0=1.666896760D-07 Lambda=-1.72064700D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00432896 RMS(Int)= 0.00001594 Iteration 2 RMS(Cart)= 0.00001558 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 2.05505 0.00000 0.00000 0.00001 0.00001 2.05505 R2 2.05696 -0.00001 0.00000 0.00000 0.00000 2.05696 R3 2.05658 0.00000 0.00000 -0.00002 -0.00002 2.05656 R4 2.85715 -0.00001 0.00000 -0.00003 -0.00003 2.85712 R5 2.07021 0.00002 0.00000 0.00004 0.00004 2.07026 R6 2.93339 0.00004 0.00000 -0.00003 -0.00003 2.93336 R7 2.67351 0.00010 0.00000 -0.00001 -0.00001 2.67349 R8 2.07154 0.00000 0.00000 0.00004 0.00004 2.07158 R9 2.84631 -0.00006 0.00000 -0.00016 -0.00016 2.84615 R10 2.68628 -0.00003 0.00000 -0.00048 -0.00048 2.68579 R11 2.05293 -0.00001 0.00000 -0.00001 -0.00001 2.05293 R12 2.83937 -0.00002 0.00000 -0.00001 -0.00001 2.83936 R13 2.21374 -0.00007 0.00000 0.00077 0.00077 2.21451 R14 2.06798 -0.00001 0.00000 -0.00004 -0.00004 2.06793 R15 2.05728 -0.00001 0.00000 -0.00002 -0.00002 2.05726 R16 2.06155 0.00002 0.00000 0.00003 0.00003 2.06159 R17 2.62137 -0.00007 0.00000 -0.00035 -0.00035 2.62102 R18 1.81836 0.00000 0.00000 -0.00005 -0.00005 1.81831 R19 2.69606 0.00000 0.00000 0.00028 0.00028 2.69634 A1 1.88928 0.00000 0.00000 -0.00012 -0.00012 1.88916 A2 1.90409 0.00002 0.00000 0.00018 0.00018 1.90427 A3 1.93288 -0.00002 0.00000 -0.00022 -0.00022 1.93267 A4 1.90240 0.00000 0.00000 0.00001 0.00001 1.90241 A5 1.92229 0.00000 0.00000 -0.00005 -0.00005 1.92224 A6 1.91244 0.00001 0.00000 0.00020 0.00020 1.91264 A7 1.93206 0.00006 0.00000 0.00015 0.00015 1.93221 A8 2.00784 -0.00012 0.00000 -0.00007 -0.00007 2.00778 A9 1.86870 -0.00012 0.00000 0.00003 0.00003 1.86873 A10 1.86831 -0.00002 0.00000 -0.00008 -0.00008 1.86823 A11 1.89450 -0.00001 0.00000 0.00005 0.00005 1.89455 A12 1.88970 0.00022 0.00000 -0.00007 -0.00007 1.88963 A13 1.87980 -0.00003 0.00000 -0.00006 -0.00006 1.87973 A14 1.93610 0.00006 0.00000 -0.00054 -0.00054 1.93555 A15 1.96374 -0.00002 0.00000 0.00024 0.00024 1.96399 A16 1.92651 -0.00006 0.00000 -0.00007 -0.00007 1.92644 A17 1.89684 0.00002 0.00000 0.00011 0.00011 1.89696 A18 1.86095 0.00003 0.00000 0.00033 0.00033 1.86128 A19 1.97683 0.00004 0.00000 0.00020 0.00020 1.97703 A20 2.03849 -0.00010 0.00000 -0.00060 -0.00060 2.03789 A21 2.02185 0.00004 0.00000 0.00012 0.00012 2.02197 A22 1.93368 0.00001 0.00000 0.00001 0.00001 1.93369 A23 1.94049 0.00001 0.00000 0.00008 0.00008 1.94057 A24 1.94227 -0.00004 0.00000 -0.00023 -0.00023 1.94204 A25 1.88122 0.00000 0.00000 0.00009 0.00009 1.88131 A26 1.87899 0.00001 0.00000 0.00005 0.00005 1.87904 A27 1.88466 0.00001 0.00000 0.00001 0.00001 1.88467 A28 1.89296 0.00036 0.00000 0.00022 0.00022 1.89318 A29 1.75577 0.00006 0.00000 0.00035 0.00035 1.75613 A30 1.89534 0.00000 0.00000 -0.00045 -0.00045 1.89488 A31 1.75658 0.00001 0.00000 -0.00039 -0.00039 1.75618 D1 3.06536 0.00001 0.00000 -0.00094 -0.00094 3.06442 D2 -1.09735 -0.00005 0.00000 -0.00098 -0.00098 -1.09833 D3 1.00334 0.00006 0.00000 -0.00109 -0.00109 1.00224 D4 -1.12855 0.00000 0.00000 -0.00126 -0.00126 -1.12981 D5 0.99192 -0.00007 0.00000 -0.00130 -0.00130 0.99062 D6 3.09261 0.00005 0.00000 -0.00142 -0.00142 3.09119 D7 0.96404 0.00000 0.00000 -0.00115 -0.00115 0.96288 D8 3.08450 -0.00006 0.00000 -0.00120 -0.00120 3.08331 D9 -1.09799 0.00005 0.00000 -0.00131 -0.00131 -1.09930 D10 -1.18211 0.00000 0.00000 0.00210 0.00210 -1.18001 D11 2.99102 0.00006 0.00000 0.00256 0.00256 2.99358 D12 0.90800 -0.00001 0.00000 0.00235 0.00235 0.91035 D13 0.97260 -0.00002 0.00000 0.00218 0.00218 0.97479 D14 -1.13745 0.00004 0.00000 0.00264 0.00264 -1.13481 D15 3.06272 -0.00003 0.00000 0.00243 0.00243 3.06515 D16 3.01196 0.00007 0.00000 0.00216 0.00216 3.01412 D17 0.90191 0.00013 0.00000 0.00262 0.00262 0.90452 D18 -1.18111 0.00006 0.00000 0.00240 0.00240 -1.17871 D19 2.90728 0.00003 0.00000 0.00040 0.00040 2.90768 D20 0.82094 0.00003 0.00000 0.00019 0.00019 0.82112 D21 -1.20145 -0.00006 0.00000 0.00030 0.00030 -1.20116 D22 -2.32145 -0.00003 0.00000 -0.00463 -0.00463 -2.32608 D23 1.54482 -0.00002 0.00000 -0.00434 -0.00434 1.54048 D24 1.87950 0.00001 0.00000 -0.00415 -0.00415 1.87535 D25 -0.53741 0.00001 0.00000 -0.00387 -0.00387 -0.54128 D26 -0.17779 0.00000 0.00000 -0.00444 -0.00444 -0.18223 D27 -2.59470 0.00001 0.00000 -0.00415 -0.00415 -2.59886 D28 -1.44482 0.00005 0.00000 0.00021 0.00021 -1.44461 D29 0.63538 0.00001 0.00000 0.00035 0.00035 0.63573 D30 2.71211 -0.00004 0.00000 0.00051 0.00051 2.71262 D31 1.19331 -0.00001 0.00000 -0.00003 -0.00003 1.19327 D32 -2.99831 0.00000 0.00000 0.00014 0.00014 -2.99817 D33 -0.89663 0.00000 0.00000 0.00005 0.00005 -0.89658 D34 -1.20506 0.00000 0.00000 0.00024 0.00024 -1.20482 D35 0.88652 0.00001 0.00000 0.00041 0.00041 0.88693 D36 2.98820 0.00001 0.00000 0.00032 0.00032 2.98852 D37 0.94148 0.00019 0.00000 -0.00049 -0.00049 0.94099 D38 -2.03896 -0.00005 0.00000 -0.01247 -0.01247 -2.05143 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.021146 0.001800 NO RMS Displacement 0.004329 0.001200 NO Predicted change in Energy=-7.769783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688891 1.314585 0.836467 2 1 0 -2.323673 1.182079 -0.036529 3 1 0 -2.096416 0.714799 1.648257 4 1 0 -1.700696 2.362542 1.129737 5 6 0 -0.269758 0.888310 0.536039 6 1 0 0.385580 1.094694 1.389345 7 6 0 -0.095857 -0.612890 0.181510 8 1 0 -0.313639 -1.195888 1.083958 9 6 0 1.303960 -0.892893 -0.298603 10 1 0 1.643151 0.352355 -0.715911 11 1 0 1.335446 -1.494990 -1.202301 12 6 0 2.323904 -1.232895 0.751014 13 1 0 2.109001 -2.207306 1.200280 14 1 0 3.325638 -1.275794 0.326914 15 1 0 2.328865 -0.492766 1.552478 16 8 0 0.170598 1.658181 -0.566190 17 8 0 1.546144 1.519567 -0.677488 18 1 0 -2.315059 -2.270447 -0.486147 19 8 0 -0.973261 -1.032872 -0.854715 20 8 0 -2.244228 -1.333253 -0.280005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087487 0.000000 3 H 1.088496 1.763094 0.000000 4 H 1.088284 1.772504 1.772150 0.000000 5 C 1.511921 2.152371 2.145650 2.138556 0.000000 6 H 2.158114 3.062810 2.524215 2.455073 1.095534 7 C 2.584934 2.869254 2.813599 3.511102 1.552267 8 H 2.873159 3.309147 2.673471 3.819482 2.155463 9 C 3.888251 4.187351 4.235267 4.654672 2.519107 10 H 3.799772 4.109221 4.439034 4.316084 2.348159 11 H 4.604008 4.681332 4.978606 5.434805 3.358366 12 C 4.753891 5.296441 4.913021 5.409991 3.357500 13 H 5.192308 5.715438 5.140516 5.949981 3.960120 14 H 5.667028 6.171543 5.925123 6.256680 4.201661 15 H 4.463357 5.193858 4.588082 4.956698 3.113416 16 O 2.354401 2.593954 3.306523 2.621838 1.414752 17 O 3.577642 3.937030 4.396019 3.810332 2.273463 18 H 3.872189 3.481690 3.676300 4.945009 3.899470 19 O 2.980398 2.720119 3.252798 3.999506 2.473873 20 O 2.926765 2.528337 2.816835 3.992706 3.082174 6 7 8 9 10 6 H 0.000000 7 C 2.146274 0.000000 8 H 2.414318 1.096234 0.000000 9 C 2.764614 1.506120 2.149397 0.000000 10 H 2.562158 2.182020 3.076624 1.356407 0.000000 11 H 3.784882 2.177535 2.834770 1.086361 1.934926 12 C 3.095518 2.562027 2.658731 1.502526 2.264577 13 H 3.729494 2.905418 2.627866 2.149982 3.231202 14 H 3.923253 3.488153 3.718042 2.150597 2.563029 15 H 2.514557 2.788057 2.774296 2.153377 2.515953 16 O 2.046425 2.405788 3.332144 2.804298 1.973832 17 O 2.408157 2.825140 3.732985 2.454011 1.171867 18 H 4.704795 2.849231 2.761448 3.876871 4.753874 19 O 3.377690 1.421261 2.054295 2.348316 2.963736 20 O 3.949373 2.312448 2.367793 3.575458 4.259461 11 12 13 14 15 11 H 0.000000 12 C 2.204809 0.000000 13 H 2.622628 1.094303 0.000000 14 H 2.519407 1.088657 1.763714 0.000000 15 H 3.095180 1.090944 1.764095 1.763150 0.000000 16 O 3.421109 3.837978 4.671168 4.400014 3.711259 17 O 3.067145 3.197120 4.210986 3.462581 3.104011 18 H 3.800052 4.911931 4.735012 5.785142 5.374214 19 O 2.380020 3.672828 3.886211 4.464951 4.121932 20 O 3.700115 4.684112 4.680366 5.603130 4.997759 16 17 18 19 20 16 O 0.000000 17 O 1.386985 0.000000 18 H 4.649625 5.413844 0.000000 19 O 2.938268 3.590787 1.862219 0.000000 20 O 3.855121 4.760619 0.962208 1.426842 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654845 1.359980 0.840902 2 1 0 -2.302686 1.216945 -0.020766 3 1 0 -2.061180 0.785966 1.671698 4 1 0 -1.646739 2.414611 1.109321 5 6 0 -0.246407 0.904485 0.533117 6 1 0 0.422874 1.120582 1.373092 7 6 0 -0.100224 -0.607198 0.212217 8 1 0 -0.315438 -1.165280 1.130889 9 6 0 1.288865 -0.920410 -0.278422 10 1 0 1.641872 0.309175 -0.729363 11 1 0 1.299523 -1.544048 -1.167885 12 6 0 2.316756 -1.251587 0.766252 13 1 0 2.092599 -2.211645 1.241165 14 1 0 3.312215 -1.320211 0.330907 15 1 0 2.343363 -0.492954 1.549787 16 8 0 0.191669 1.641158 -0.592461 17 8 0 1.563380 1.478350 -0.717475 18 1 0 -2.353073 -2.244923 -0.388324 19 8 0 -0.997156 -1.037625 -0.802785 20 8 0 -2.265168 -1.304362 -0.205394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8778107 1.4046094 0.9865187 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4407459231 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4288071140 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-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-15-2ts13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 -0.000207 0.000411 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.816330673 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000383 -0.000004056 0.000003256 2 1 -0.000000979 0.000000227 -0.000000155 3 1 0.000001142 -0.000000069 -0.000000194 4 1 -0.000001322 -0.000001511 -0.000000461 5 6 -0.000003807 0.000002334 0.000002462 6 1 -0.000003769 -0.000002482 -0.000000648 7 6 0.000006310 -0.000016389 0.000013876 8 1 0.000001276 0.000001687 -0.000005633 9 6 -0.000007541 0.000000273 -0.000002525 10 1 0.000009253 0.000007514 -0.000002801 11 1 0.000000472 -0.000003540 0.000002831 12 6 0.000002179 0.000000010 -0.000001452 13 1 -0.000000401 0.000000474 -0.000000602 14 1 -0.000000691 0.000000511 -0.000000272 15 1 0.000001132 -0.000002164 -0.000002148 16 8 -0.000006107 0.000003388 -0.000000029 17 8 0.000010563 0.000000225 -0.000003300 18 1 0.000009983 0.000002614 0.000009810 19 8 0.000000250 0.000009662 -0.000001138 20 8 -0.000017562 0.000001292 -0.000010877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017562 RMS 0.000005428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038697 RMS 0.000007992 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21305 0.00170 0.00241 0.00266 0.00580 Eigenvalues --- 0.00682 0.01151 0.02379 0.02956 0.03713 Eigenvalues --- 0.04305 0.04354 0.04475 0.05395 0.05610 Eigenvalues --- 0.05656 0.06050 0.06919 0.07400 0.09665 Eigenvalues --- 0.11230 0.11869 0.12366 0.13219 0.14001 Eigenvalues --- 0.14621 0.15002 0.16207 0.17536 0.17885 Eigenvalues --- 0.18383 0.22825 0.23988 0.25385 0.25849 Eigenvalues --- 0.26958 0.28178 0.29965 0.30305 0.30928 Eigenvalues --- 0.31697 0.32282 0.32884 0.33004 0.33344 Eigenvalues --- 0.33575 0.33583 0.33889 0.34211 0.40239 Eigenvalues --- 0.47627 0.48817 0.62099 1.22711 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92818 0.15236 0.12540 0.09868 0.09848 D37 D21 A9 D30 D26 1 0.08364 -0.06962 -0.06876 -0.06809 0.06714 RFO step: Lambda0=2.466602159D-09 Lambda=-1.02016199D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057791 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R2 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 R3 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R4 2.85712 0.00000 0.00000 0.00000 0.00000 2.85712 R5 2.07026 0.00000 0.00000 -0.00001 -0.00001 2.07025 R6 2.93336 0.00000 0.00000 0.00000 0.00000 2.93336 R7 2.67349 0.00002 0.00000 0.00001 0.00001 2.67351 R8 2.07158 -0.00001 0.00000 -0.00001 -0.00001 2.07158 R9 2.84615 0.00000 0.00000 -0.00001 -0.00001 2.84615 R10 2.68579 0.00000 0.00000 0.00006 0.00006 2.68586 R11 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R12 2.83936 0.00000 0.00000 0.00001 0.00001 2.83938 R13 2.21451 -0.00001 0.00000 0.00004 0.00004 2.21455 R14 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R15 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R16 2.06159 0.00000 0.00000 -0.00001 -0.00001 2.06158 R17 2.62102 0.00002 0.00000 0.00003 0.00003 2.62105 R18 1.81831 -0.00001 0.00000 0.00001 0.00001 1.81832 R19 2.69634 0.00001 0.00000 -0.00008 -0.00008 2.69627 A1 1.88916 0.00000 0.00000 0.00000 0.00000 1.88917 A2 1.90427 0.00000 0.00000 -0.00001 -0.00001 1.90426 A3 1.93267 0.00000 0.00000 0.00003 0.00003 1.93269 A4 1.90241 0.00000 0.00000 0.00000 0.00000 1.90241 A5 1.92224 0.00000 0.00000 -0.00001 -0.00001 1.92223 A6 1.91264 0.00000 0.00000 -0.00001 -0.00001 1.91263 A7 1.93221 0.00000 0.00000 -0.00002 -0.00002 1.93219 A8 2.00778 -0.00002 0.00000 0.00000 0.00000 2.00778 A9 1.86873 0.00000 0.00000 0.00001 0.00001 1.86873 A10 1.86823 0.00001 0.00000 0.00001 0.00001 1.86824 A11 1.89455 0.00000 0.00000 0.00002 0.00002 1.89457 A12 1.88963 0.00002 0.00000 -0.00002 -0.00002 1.88961 A13 1.87973 0.00000 0.00000 0.00003 0.00003 1.87976 A14 1.93555 0.00002 0.00000 0.00002 0.00002 1.93557 A15 1.96399 -0.00001 0.00000 -0.00004 -0.00004 1.96395 A16 1.92644 0.00000 0.00000 0.00002 0.00002 1.92646 A17 1.89696 0.00000 0.00000 0.00004 0.00004 1.89700 A18 1.86128 0.00000 0.00000 -0.00007 -0.00007 1.86121 A19 1.97703 0.00000 0.00000 -0.00003 -0.00003 1.97700 A20 2.03789 0.00001 0.00000 0.00004 0.00004 2.03792 A21 2.02197 0.00000 0.00000 -0.00007 -0.00007 2.02190 A22 1.93369 0.00000 0.00000 0.00001 0.00001 1.93370 A23 1.94057 0.00000 0.00000 -0.00002 -0.00002 1.94054 A24 1.94204 0.00000 0.00000 0.00003 0.00003 1.94207 A25 1.88131 0.00000 0.00000 0.00000 0.00000 1.88131 A26 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A27 1.88467 0.00000 0.00000 -0.00001 -0.00001 1.88466 A28 1.89318 0.00004 0.00000 0.00003 0.00003 1.89321 A29 1.75613 0.00002 0.00000 0.00003 0.00003 1.75616 A30 1.89488 0.00001 0.00000 0.00017 0.00017 1.89506 A31 1.75618 -0.00001 0.00000 0.00011 0.00011 1.75629 D1 3.06442 0.00000 0.00000 0.00023 0.00023 3.06466 D2 -1.09833 0.00000 0.00000 0.00023 0.00023 -1.09811 D3 1.00224 0.00000 0.00000 0.00021 0.00021 1.00246 D4 -1.12981 0.00000 0.00000 0.00025 0.00025 -1.12956 D5 0.99062 0.00000 0.00000 0.00024 0.00024 0.99086 D6 3.09119 0.00000 0.00000 0.00023 0.00023 3.09142 D7 0.96288 0.00000 0.00000 0.00024 0.00024 0.96312 D8 3.08331 0.00000 0.00000 0.00023 0.00023 3.08354 D9 -1.09930 0.00000 0.00000 0.00022 0.00022 -1.09908 D10 -1.18001 0.00000 0.00000 0.00004 0.00004 -1.17997 D11 2.99358 0.00000 0.00000 -0.00002 -0.00002 2.99356 D12 0.91035 0.00000 0.00000 0.00009 0.00009 0.91043 D13 0.97479 0.00000 0.00000 0.00002 0.00002 0.97481 D14 -1.13481 -0.00001 0.00000 -0.00004 -0.00004 -1.13484 D15 3.06515 -0.00001 0.00000 0.00007 0.00007 3.06521 D16 3.01412 0.00001 0.00000 0.00004 0.00004 3.01416 D17 0.90452 0.00000 0.00000 -0.00001 -0.00001 0.90451 D18 -1.17871 0.00000 0.00000 0.00009 0.00009 -1.17862 D19 2.90768 0.00000 0.00000 0.00007 0.00007 2.90775 D20 0.82112 0.00000 0.00000 0.00008 0.00008 0.82120 D21 -1.20116 -0.00002 0.00000 0.00007 0.00007 -1.20109 D22 -2.32608 0.00000 0.00000 -0.00027 -0.00027 -2.32635 D23 1.54048 0.00000 0.00000 -0.00016 -0.00016 1.54032 D24 1.87535 0.00000 0.00000 -0.00033 -0.00033 1.87502 D25 -0.54128 0.00000 0.00000 -0.00022 -0.00022 -0.54150 D26 -0.18223 -0.00001 0.00000 -0.00035 -0.00035 -0.18257 D27 -2.59886 0.00000 0.00000 -0.00024 -0.00024 -2.59910 D28 -1.44461 0.00001 0.00000 0.00033 0.00033 -1.44428 D29 0.63573 0.00000 0.00000 0.00037 0.00037 0.63611 D30 2.71262 0.00000 0.00000 0.00038 0.00038 2.71300 D31 1.19327 0.00000 0.00000 -0.00013 -0.00013 1.19314 D32 -2.99817 0.00000 0.00000 -0.00015 -0.00015 -2.99831 D33 -0.89658 0.00000 0.00000 -0.00016 -0.00016 -0.89674 D34 -1.20482 0.00000 0.00000 -0.00004 -0.00004 -1.20486 D35 0.88693 0.00000 0.00000 -0.00005 -0.00005 0.88688 D36 2.98852 0.00000 0.00000 -0.00006 -0.00006 2.98845 D37 0.94099 0.00000 0.00000 0.00003 0.00003 0.94101 D38 -2.05143 0.00002 0.00000 0.00390 0.00390 -2.04753 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003914 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-4.977480D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688967 1.314534 0.836425 2 1 0 -2.323723 1.182006 -0.036585 3 1 0 -2.096517 0.714781 1.648224 4 1 0 -1.700783 2.362502 1.129652 5 6 0 -0.269815 0.888252 0.536090 6 1 0 0.385409 1.094459 1.389518 7 6 0 -0.095932 -0.612892 0.181313 8 1 0 -0.313879 -1.196070 1.083602 9 6 0 1.303913 -0.892889 -0.298707 10 1 0 1.643217 0.352357 -0.715892 11 1 0 1.335430 -1.495057 -1.202357 12 6 0 2.323826 -1.232928 0.750939 13 1 0 2.108837 -2.207293 1.200265 14 1 0 3.325546 -1.275952 0.326821 15 1 0 2.328893 -0.492761 1.552359 16 8 0 0.170706 1.658287 -0.565968 17 8 0 1.546261 1.519586 -0.677219 18 1 0 -2.313949 -2.270604 -0.484076 19 8 0 -0.973191 -1.032590 -0.855194 20 8 0 -2.244475 -1.332613 -0.281096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087486 0.000000 3 H 1.088494 1.763095 0.000000 4 H 1.088283 1.772494 1.772148 0.000000 5 C 1.511922 2.152391 2.145641 2.138550 0.000000 6 H 2.158097 3.062815 2.524092 2.455129 1.095528 7 C 2.584938 2.869180 2.813695 3.511106 1.552268 8 H 2.873168 3.309009 2.673564 3.819562 2.155484 9 C 3.888261 4.187320 4.235336 4.654673 2.519121 10 H 3.799858 4.109306 4.439145 4.316139 2.348262 11 H 4.604065 4.681356 4.978700 5.434852 3.358448 12 C 4.753881 5.296397 4.913056 5.409992 3.357461 13 H 5.192202 5.715308 5.140446 5.949892 3.959990 14 H 5.667068 6.171537 5.925191 6.256746 4.201690 15 H 4.463415 5.193883 4.588202 4.956762 3.113404 16 O 2.354412 2.594083 3.306532 2.621739 1.414760 17 O 3.577690 3.937150 4.396047 3.810326 2.273507 18 H 3.871374 3.481503 3.675119 4.944266 3.898409 19 O 2.980420 2.720018 3.253040 3.999457 2.473872 20 O 2.926573 2.527722 2.817089 3.992454 3.082097 6 7 8 9 10 6 H 0.000000 7 C 2.146276 0.000000 8 H 2.414355 1.096231 0.000000 9 C 2.764654 1.506116 2.149407 0.000000 10 H 2.562333 2.182046 3.076691 1.356395 0.000000 11 H 3.784964 2.177512 2.834647 1.086362 1.935024 12 C 3.095477 2.562060 2.658855 1.502533 2.264498 13 H 3.729288 2.905406 2.627877 2.149995 3.231140 14 H 3.923338 3.488171 3.718133 2.150587 2.562981 15 H 2.514540 2.788185 2.774638 2.153400 2.515817 16 O 2.046443 2.405781 3.332156 2.804298 1.973885 17 O 2.408259 2.825127 3.733014 2.453985 1.171888 18 H 4.703248 2.847867 2.759080 3.875744 4.753191 19 O 3.377702 1.421294 2.054349 2.348275 2.963625 20 O 3.949421 2.312586 2.368174 3.575573 4.259380 11 12 13 14 15 11 H 0.000000 12 C 2.204768 0.000000 13 H 2.622600 1.094304 0.000000 14 H 2.519316 1.088656 1.763713 0.000000 15 H 3.095161 1.090939 1.764090 1.763137 0.000000 16 O 3.421280 3.837877 4.671043 4.399983 3.711076 17 O 3.067294 3.196964 4.210827 3.462511 3.103718 18 H 3.799391 4.910295 4.733081 5.783667 5.372502 19 O 2.379943 3.672890 3.886353 4.464922 4.122073 20 O 3.700112 4.684486 4.680900 5.603384 4.998260 16 17 18 19 20 16 O 0.000000 17 O 1.386999 0.000000 18 H 4.649345 5.413323 0.000000 19 O 2.938193 3.590671 1.862267 0.000000 20 O 3.854833 4.760424 0.962213 1.426802 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655053 1.359679 0.840963 2 1 0 -2.302953 1.216344 -0.020609 3 1 0 -2.061196 0.785770 1.671923 4 1 0 -1.647122 2.414370 1.109150 5 6 0 -0.246548 0.904391 0.533170 6 1 0 0.422686 1.120593 1.373149 7 6 0 -0.100141 -0.607273 0.212274 8 1 0 -0.315300 -1.165411 1.130920 9 6 0 1.288974 -0.920301 -0.278398 10 1 0 1.641804 0.309268 -0.729482 11 1 0 1.299665 -1.544167 -1.167701 12 6 0 2.317031 -1.251133 0.766233 13 1 0 2.093032 -2.211100 1.241407 14 1 0 3.312431 -1.319772 0.330757 15 1 0 2.343701 -0.492319 1.549582 16 8 0 0.191413 1.641111 -0.592431 17 8 0 1.563147 1.478452 -0.717545 18 1 0 -2.351546 -2.245651 -0.385426 19 8 0 -0.996977 -1.037777 -0.802826 20 8 0 -2.265180 -1.304299 -0.205840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8779470 1.4045593 0.9865493 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4432912568 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4313516548 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-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-15-2ts13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000005 -0.000068 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.816330718 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000076 0.000000294 0.000000370 2 1 0.000000337 -0.000000012 0.000000291 3 1 0.000000036 -0.000000645 -0.000000260 4 1 0.000000213 -0.000000623 0.000001539 5 6 0.000000434 -0.000000370 -0.000001374 6 1 0.000000706 -0.000000555 0.000000910 7 6 -0.000002373 -0.000001714 -0.000001820 8 1 0.000001678 0.000001201 0.000000863 9 6 0.000000831 -0.000003162 0.000002712 10 1 0.000000141 0.000000771 -0.000002948 11 1 -0.000000410 0.000002094 -0.000001221 12 6 -0.000001274 -0.000002885 -0.000000293 13 1 0.000000219 0.000000205 -0.000000769 14 1 -0.000000249 -0.000000034 -0.000000516 15 1 -0.000000650 0.000000694 -0.000000148 16 8 0.000004064 -0.000000875 0.000000636 17 8 -0.000003516 0.000005543 0.000001172 18 1 -0.000000562 0.000000376 -0.000000172 19 8 -0.000001614 0.000000175 0.000001633 20 8 0.000002066 -0.000000477 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005543 RMS 0.000001542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015205 RMS 0.000002837 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21251 0.00127 0.00241 0.00300 0.00564 Eigenvalues --- 0.00683 0.01147 0.02369 0.02956 0.03710 Eigenvalues --- 0.04304 0.04361 0.04479 0.05395 0.05609 Eigenvalues --- 0.05658 0.06054 0.06921 0.07399 0.09668 Eigenvalues --- 0.11230 0.11870 0.12366 0.13226 0.14001 Eigenvalues --- 0.14628 0.15002 0.16207 0.17541 0.17891 Eigenvalues --- 0.18383 0.22831 0.23996 0.25383 0.25850 Eigenvalues --- 0.26957 0.28179 0.29966 0.30306 0.30929 Eigenvalues --- 0.31697 0.32281 0.32884 0.33000 0.33344 Eigenvalues --- 0.33573 0.33581 0.33887 0.34210 0.40246 Eigenvalues --- 0.47661 0.48819 0.62102 1.22907 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92856 0.15156 0.12457 0.09849 0.09830 D37 D21 D30 A9 D26 1 0.08326 -0.06975 -0.06869 -0.06845 0.06572 RFO step: Lambda0=1.863277033D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025763 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R2 2.05696 0.00000 0.00000 -0.00001 -0.00001 2.05695 R3 2.05656 0.00000 0.00000 0.00000 0.00000 2.05655 R4 2.85712 0.00000 0.00000 0.00000 0.00000 2.85712 R5 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R6 2.93336 0.00000 0.00000 0.00000 0.00000 2.93336 R7 2.67351 0.00000 0.00000 0.00000 0.00000 2.67351 R8 2.07158 0.00000 0.00000 0.00000 0.00000 2.07157 R9 2.84615 0.00000 0.00000 0.00000 0.00000 2.84615 R10 2.68586 0.00000 0.00000 -0.00001 -0.00001 2.68585 R11 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R12 2.83938 0.00000 0.00000 -0.00001 -0.00001 2.83937 R13 2.21455 0.00000 0.00000 0.00005 0.00005 2.21460 R14 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R15 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R16 2.06158 0.00000 0.00000 0.00001 0.00001 2.06158 R17 2.62105 0.00000 0.00000 -0.00003 -0.00003 2.62101 R18 1.81832 0.00000 0.00000 0.00000 0.00000 1.81832 R19 2.69627 0.00000 0.00000 -0.00001 -0.00001 2.69625 A1 1.88917 0.00000 0.00000 -0.00001 -0.00001 1.88916 A2 1.90426 0.00000 0.00000 0.00000 0.00000 1.90426 A3 1.93269 0.00000 0.00000 -0.00003 -0.00003 1.93266 A4 1.90241 0.00000 0.00000 0.00001 0.00001 1.90242 A5 1.92223 0.00000 0.00000 0.00001 0.00001 1.92224 A6 1.91263 0.00000 0.00000 0.00002 0.00002 1.91265 A7 1.93219 0.00000 0.00000 0.00002 0.00002 1.93221 A8 2.00778 -0.00001 0.00000 -0.00002 -0.00002 2.00776 A9 1.86873 -0.00001 0.00000 0.00000 0.00000 1.86873 A10 1.86824 0.00000 0.00000 -0.00002 -0.00002 1.86822 A11 1.89457 0.00000 0.00000 -0.00001 -0.00001 1.89457 A12 1.88961 0.00001 0.00000 0.00003 0.00003 1.88964 A13 1.87976 0.00000 0.00000 -0.00005 -0.00005 1.87971 A14 1.93557 0.00000 0.00000 0.00000 0.00000 1.93557 A15 1.96395 0.00000 0.00000 0.00002 0.00002 1.96397 A16 1.92646 0.00000 0.00000 -0.00002 -0.00002 1.92644 A17 1.89700 0.00000 0.00000 0.00002 0.00002 1.89701 A18 1.86121 0.00000 0.00000 0.00003 0.00003 1.86124 A19 1.97700 0.00000 0.00000 -0.00001 -0.00001 1.97699 A20 2.03792 0.00000 0.00000 -0.00004 -0.00004 2.03788 A21 2.02190 0.00000 0.00000 0.00002 0.00002 2.02192 A22 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A23 1.94054 0.00000 0.00000 0.00002 0.00002 1.94056 A24 1.94207 0.00000 0.00000 -0.00003 -0.00003 1.94203 A25 1.88131 0.00000 0.00000 0.00001 0.00001 1.88132 A26 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A27 1.88466 0.00000 0.00000 0.00001 0.00001 1.88466 A28 1.89321 0.00002 0.00000 0.00000 0.00000 1.89321 A29 1.75616 0.00000 0.00000 -0.00002 -0.00002 1.75614 A30 1.89506 0.00000 0.00000 0.00001 0.00001 1.89507 A31 1.75629 0.00000 0.00000 0.00001 0.00001 1.75631 D1 3.06466 0.00000 0.00000 -0.00038 -0.00038 3.06428 D2 -1.09811 0.00000 0.00000 -0.00040 -0.00040 -1.09851 D3 1.00246 0.00000 0.00000 -0.00038 -0.00038 1.00208 D4 -1.12956 0.00000 0.00000 -0.00040 -0.00040 -1.12996 D5 0.99086 0.00000 0.00000 -0.00043 -0.00043 0.99043 D6 3.09142 0.00000 0.00000 -0.00040 -0.00040 3.09102 D7 0.96312 0.00000 0.00000 -0.00037 -0.00037 0.96275 D8 3.08354 0.00000 0.00000 -0.00039 -0.00039 3.08315 D9 -1.09908 0.00000 0.00000 -0.00037 -0.00037 -1.09945 D10 -1.17997 0.00000 0.00000 -0.00018 -0.00018 -1.18015 D11 2.99356 0.00000 0.00000 -0.00012 -0.00012 2.99344 D12 0.91043 0.00000 0.00000 -0.00018 -0.00018 0.91025 D13 0.97481 0.00000 0.00000 -0.00018 -0.00018 0.97462 D14 -1.13484 0.00000 0.00000 -0.00012 -0.00012 -1.13497 D15 3.06521 0.00000 0.00000 -0.00018 -0.00018 3.06503 D16 3.01416 0.00000 0.00000 -0.00019 -0.00019 3.01397 D17 0.90451 0.00000 0.00000 -0.00013 -0.00013 0.90438 D18 -1.17862 0.00000 0.00000 -0.00019 -0.00019 -1.17880 D19 2.90775 0.00000 0.00000 -0.00003 -0.00003 2.90772 D20 0.82120 0.00000 0.00000 -0.00005 -0.00005 0.82115 D21 -1.20109 0.00000 0.00000 -0.00004 -0.00004 -1.20113 D22 -2.32635 0.00000 0.00000 0.00026 0.00026 -2.32608 D23 1.54032 0.00000 0.00000 0.00028 0.00028 1.54060 D24 1.87502 0.00000 0.00000 0.00034 0.00034 1.87536 D25 -0.54150 0.00000 0.00000 0.00036 0.00036 -0.54114 D26 -0.18257 0.00000 0.00000 0.00031 0.00031 -0.18226 D27 -2.59910 0.00000 0.00000 0.00033 0.00033 -2.59876 D28 -1.44428 0.00000 0.00000 -0.00003 -0.00003 -1.44431 D29 0.63611 0.00000 0.00000 -0.00007 -0.00007 0.63604 D30 2.71300 0.00000 0.00000 -0.00007 -0.00007 2.71293 D31 1.19314 0.00000 0.00000 -0.00009 -0.00009 1.19305 D32 -2.99831 0.00000 0.00000 -0.00007 -0.00007 -2.99838 D33 -0.89674 0.00000 0.00000 -0.00007 -0.00007 -0.89680 D34 -1.20486 0.00000 0.00000 -0.00006 -0.00006 -1.20491 D35 0.88688 0.00000 0.00000 -0.00003 -0.00003 0.88684 D36 2.98845 0.00000 0.00000 -0.00003 -0.00003 2.98842 D37 0.94101 0.00001 0.00000 0.00007 0.00007 0.94108 D38 -2.04753 0.00000 0.00000 0.00016 0.00016 -2.04737 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.321376D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5119 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0955 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5523 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5061 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4213 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5025 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1719 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0943 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0909 -DE/DX = 0.0 ! ! R17 R(16,17) 1.387 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4268 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1059 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7352 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1355 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5857 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7062 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.0372 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.0705 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.0422 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.551 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.2669 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7025 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.9002 -DE/DX = 0.0 ! ! A15 A(5,7,19) 112.5261 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3782 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.6899 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.6395 -DE/DX = 0.0 ! ! A19 A(7,9,11) 113.2736 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.7645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.8461 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.7929 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1849 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.2722 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.7911 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6609 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.9828 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.473 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.6205 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.5788 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.6283 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 175.5919 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.9169 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 57.4365 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -64.7191 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 56.7721 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 177.1255 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 55.1826 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.6738 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -62.9729 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -67.6074 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 171.5185 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 52.1639 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.8524 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.0218 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 175.6237 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 172.6988 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.8246 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -67.5299 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 166.6021 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.0514 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.8174 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -133.2898 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 88.2537 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 107.4306 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -31.0258 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -10.4607 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -148.9172 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -82.7511 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 36.4462 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 155.4433 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 68.3618 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -171.7907 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -51.3792 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -69.0332 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 50.8143 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 171.2258 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 53.916 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -117.3147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688967 1.314534 0.836425 2 1 0 -2.323723 1.182006 -0.036585 3 1 0 -2.096517 0.714781 1.648224 4 1 0 -1.700783 2.362502 1.129652 5 6 0 -0.269815 0.888252 0.536090 6 1 0 0.385409 1.094459 1.389518 7 6 0 -0.095932 -0.612892 0.181313 8 1 0 -0.313879 -1.196070 1.083602 9 6 0 1.303913 -0.892889 -0.298707 10 1 0 1.643217 0.352357 -0.715892 11 1 0 1.335430 -1.495057 -1.202357 12 6 0 2.323826 -1.232928 0.750939 13 1 0 2.108837 -2.207293 1.200265 14 1 0 3.325546 -1.275952 0.326821 15 1 0 2.328893 -0.492761 1.552359 16 8 0 0.170706 1.658287 -0.565968 17 8 0 1.546261 1.519586 -0.677219 18 1 0 -2.313949 -2.270604 -0.484076 19 8 0 -0.973191 -1.032590 -0.855194 20 8 0 -2.244475 -1.332613 -0.281096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087486 0.000000 3 H 1.088494 1.763095 0.000000 4 H 1.088283 1.772494 1.772148 0.000000 5 C 1.511922 2.152391 2.145641 2.138550 0.000000 6 H 2.158097 3.062815 2.524092 2.455129 1.095528 7 C 2.584938 2.869180 2.813695 3.511106 1.552268 8 H 2.873168 3.309009 2.673564 3.819562 2.155484 9 C 3.888261 4.187320 4.235336 4.654673 2.519121 10 H 3.799858 4.109306 4.439145 4.316139 2.348262 11 H 4.604065 4.681356 4.978700 5.434852 3.358448 12 C 4.753881 5.296397 4.913056 5.409992 3.357461 13 H 5.192202 5.715308 5.140446 5.949892 3.959990 14 H 5.667068 6.171537 5.925191 6.256746 4.201690 15 H 4.463415 5.193883 4.588202 4.956762 3.113404 16 O 2.354412 2.594083 3.306532 2.621739 1.414760 17 O 3.577690 3.937150 4.396047 3.810326 2.273507 18 H 3.871374 3.481503 3.675119 4.944266 3.898409 19 O 2.980420 2.720018 3.253040 3.999457 2.473872 20 O 2.926573 2.527722 2.817089 3.992454 3.082097 6 7 8 9 10 6 H 0.000000 7 C 2.146276 0.000000 8 H 2.414355 1.096231 0.000000 9 C 2.764654 1.506116 2.149407 0.000000 10 H 2.562333 2.182046 3.076691 1.356395 0.000000 11 H 3.784964 2.177512 2.834647 1.086362 1.935024 12 C 3.095477 2.562060 2.658855 1.502533 2.264498 13 H 3.729288 2.905406 2.627877 2.149995 3.231140 14 H 3.923338 3.488171 3.718133 2.150587 2.562981 15 H 2.514540 2.788185 2.774638 2.153400 2.515817 16 O 2.046443 2.405781 3.332156 2.804298 1.973885 17 O 2.408259 2.825127 3.733014 2.453985 1.171888 18 H 4.703248 2.847867 2.759080 3.875744 4.753191 19 O 3.377702 1.421294 2.054349 2.348275 2.963625 20 O 3.949421 2.312586 2.368174 3.575573 4.259380 11 12 13 14 15 11 H 0.000000 12 C 2.204768 0.000000 13 H 2.622600 1.094304 0.000000 14 H 2.519316 1.088656 1.763713 0.000000 15 H 3.095161 1.090939 1.764090 1.763137 0.000000 16 O 3.421280 3.837877 4.671043 4.399983 3.711076 17 O 3.067294 3.196964 4.210827 3.462511 3.103718 18 H 3.799391 4.910295 4.733081 5.783667 5.372502 19 O 2.379943 3.672890 3.886353 4.464922 4.122073 20 O 3.700112 4.684486 4.680900 5.603384 4.998260 16 17 18 19 20 16 O 0.000000 17 O 1.386999 0.000000 18 H 4.649345 5.413323 0.000000 19 O 2.938193 3.590671 1.862267 0.000000 20 O 3.854833 4.760424 0.962213 1.426802 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655053 1.359679 0.840963 2 1 0 -2.302953 1.216344 -0.020609 3 1 0 -2.061196 0.785770 1.671923 4 1 0 -1.647122 2.414370 1.109150 5 6 0 -0.246548 0.904391 0.533170 6 1 0 0.422686 1.120593 1.373149 7 6 0 -0.100141 -0.607273 0.212274 8 1 0 -0.315300 -1.165411 1.130920 9 6 0 1.288974 -0.920301 -0.278398 10 1 0 1.641804 0.309268 -0.729482 11 1 0 1.299665 -1.544167 -1.167701 12 6 0 2.317031 -1.251133 0.766233 13 1 0 2.093032 -2.211100 1.241407 14 1 0 3.312431 -1.319772 0.330757 15 1 0 2.343701 -0.492319 1.549582 16 8 0 0.191413 1.641111 -0.592431 17 8 0 1.563147 1.478452 -0.717545 18 1 0 -2.351546 -2.245651 -0.385426 19 8 0 -0.996977 -1.037777 -0.802826 20 8 0 -2.265180 -1.304299 -0.205840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8779470 1.4045593 0.9865493 ********************************************************************** 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 -- -19.32447 -19.32209 -19.31900 -19.30669 -10.35928 Alpha occ. eigenvalues -- -10.35121 -10.31788 -10.29694 -10.27973 -1.25201 Alpha occ. eigenvalues -- -1.24455 -1.03718 -0.99448 -0.91057 -0.84861 Alpha occ. eigenvalues -- -0.79424 -0.72159 -0.70059 -0.63821 -0.63159 Alpha occ. eigenvalues -- -0.58975 -0.58351 -0.55588 -0.54991 -0.52789 Alpha occ. eigenvalues -- -0.51127 -0.49285 -0.48355 -0.48167 -0.46897 Alpha occ. eigenvalues -- -0.44792 -0.44337 -0.43245 -0.40257 -0.36239 Alpha occ. eigenvalues -- -0.35078 -0.30237 Alpha virt. eigenvalues -- 0.02345 0.03369 0.03522 0.04258 0.05187 Alpha virt. eigenvalues -- 0.05302 0.05631 0.06561 0.06629 0.08089 Alpha virt. eigenvalues -- 0.08332 0.09225 0.09788 0.10333 0.11225 Alpha virt. eigenvalues -- 0.11427 0.11607 0.12332 0.12636 0.13250 Alpha virt. eigenvalues -- 0.13432 0.14446 0.14602 0.15078 0.15291 Alpha virt. eigenvalues -- 0.15652 0.15675 0.15987 0.16649 0.17899 Alpha virt. eigenvalues -- 0.18169 0.18837 0.19845 0.20122 0.20458 Alpha virt. eigenvalues -- 0.21272 0.22003 0.22643 0.23103 0.23824 Alpha virt. eigenvalues -- 0.24220 0.24724 0.24787 0.25093 0.25443 Alpha virt. eigenvalues -- 0.26063 0.26789 0.27069 0.27604 0.28096 Alpha virt. eigenvalues -- 0.28192 0.29505 0.29894 0.30318 0.30432 Alpha virt. eigenvalues -- 0.31247 0.31887 0.32158 0.32779 0.33255 Alpha virt. eigenvalues -- 0.33926 0.34735 0.35201 0.35577 0.35846 Alpha virt. eigenvalues -- 0.36150 0.36666 0.37642 0.38046 0.38188 Alpha virt. eigenvalues -- 0.38643 0.39359 0.39642 0.39809 0.40339 Alpha virt. eigenvalues -- 0.40911 0.41941 0.42097 0.42234 0.42541 Alpha virt. eigenvalues -- 0.43186 0.43366 0.43938 0.44619 0.44981 Alpha virt. eigenvalues -- 0.45365 0.46054 0.46617 0.46838 0.46953 Alpha virt. eigenvalues -- 0.47684 0.48696 0.49083 0.49909 0.50672 Alpha virt. eigenvalues -- 0.51309 0.51664 0.52170 0.52818 0.53710 Alpha virt. eigenvalues -- 0.53914 0.54436 0.54990 0.55334 0.55593 Alpha virt. eigenvalues -- 0.56365 0.57198 0.57341 0.57671 0.57903 Alpha virt. eigenvalues -- 0.58623 0.59785 0.60632 0.61058 0.62198 Alpha virt. eigenvalues -- 0.62445 0.63069 0.63473 0.64007 0.64690 Alpha virt. eigenvalues -- 0.65849 0.66321 0.67678 0.68338 0.69266 Alpha virt. eigenvalues -- 0.70468 0.71814 0.72259 0.73140 0.73548 Alpha virt. eigenvalues -- 0.74139 0.74964 0.75466 0.75691 0.76992 Alpha virt. eigenvalues -- 0.77248 0.78569 0.78980 0.79945 0.80584 Alpha virt. eigenvalues -- 0.81336 0.81786 0.82000 0.82603 0.83310 Alpha virt. eigenvalues -- 0.84106 0.84476 0.85345 0.86233 0.87187 Alpha virt. eigenvalues -- 0.87489 0.88106 0.88456 0.89383 0.90341 Alpha virt. eigenvalues -- 0.90439 0.90934 0.91403 0.92014 0.92470 Alpha virt. eigenvalues -- 0.93675 0.93920 0.94070 0.94808 0.95684 Alpha virt. eigenvalues -- 0.96423 0.96707 0.98245 0.98795 0.99377 Alpha virt. eigenvalues -- 1.00015 1.00454 1.00877 1.01676 1.02333 Alpha virt. eigenvalues -- 1.03224 1.03729 1.04086 1.04691 1.05305 Alpha virt. eigenvalues -- 1.05728 1.06801 1.08116 1.08402 1.08974 Alpha virt. eigenvalues -- 1.09294 1.10034 1.11029 1.11793 1.12366 Alpha virt. eigenvalues -- 1.13015 1.13724 1.14064 1.15781 1.16013 Alpha virt. eigenvalues -- 1.16670 1.16943 1.17911 1.18103 1.18619 Alpha virt. eigenvalues -- 1.19743 1.20160 1.21045 1.21498 1.22293 Alpha virt. eigenvalues -- 1.23597 1.24508 1.24968 1.27006 1.27897 Alpha virt. eigenvalues -- 1.28400 1.28845 1.29567 1.30299 1.31172 Alpha virt. eigenvalues -- 1.31626 1.33053 1.33297 1.33543 1.35032 Alpha virt. eigenvalues -- 1.35582 1.36059 1.37602 1.38786 1.39568 Alpha virt. eigenvalues -- 1.40418 1.41326 1.42502 1.43114 1.43268 Alpha virt. eigenvalues -- 1.44030 1.45355 1.46226 1.46728 1.48076 Alpha virt. eigenvalues -- 1.48684 1.49629 1.49714 1.50140 1.51021 Alpha virt. eigenvalues -- 1.51487 1.52694 1.54073 1.54127 1.54365 Alpha virt. eigenvalues -- 1.55052 1.55905 1.56856 1.56953 1.58122 Alpha virt. eigenvalues -- 1.58759 1.59366 1.60025 1.61581 1.61700 Alpha virt. eigenvalues -- 1.62360 1.62873 1.63289 1.64198 1.64532 Alpha virt. eigenvalues -- 1.65604 1.67332 1.68170 1.68913 1.69883 Alpha virt. eigenvalues -- 1.70742 1.70978 1.71518 1.72301 1.72563 Alpha virt. eigenvalues -- 1.73413 1.74176 1.75070 1.75786 1.77018 Alpha virt. eigenvalues -- 1.78367 1.78579 1.79135 1.79857 1.81255 Alpha virt. eigenvalues -- 1.82277 1.82355 1.83989 1.84615 1.85112 Alpha virt. eigenvalues -- 1.86662 1.87106 1.88484 1.89230 1.89845 Alpha virt. eigenvalues -- 1.90080 1.92002 1.92673 1.93905 1.96217 Alpha virt. eigenvalues -- 1.96839 1.98117 1.99049 2.00554 2.00901 Alpha virt. eigenvalues -- 2.01903 2.03044 2.04384 2.05246 2.08180 Alpha virt. eigenvalues -- 2.08888 2.09854 2.10633 2.10846 2.11503 Alpha virt. eigenvalues -- 2.12636 2.13445 2.14340 2.15057 2.15788 Alpha virt. eigenvalues -- 2.16190 2.17906 2.18818 2.20431 2.21356 Alpha virt. eigenvalues -- 2.23004 2.23990 2.24919 2.25626 2.28382 Alpha virt. eigenvalues -- 2.28746 2.30866 2.31553 2.31776 2.33854 Alpha virt. eigenvalues -- 2.34152 2.35899 2.37961 2.38772 2.39929 Alpha virt. eigenvalues -- 2.41322 2.42159 2.43772 2.44793 2.46056 Alpha virt. eigenvalues -- 2.47842 2.49474 2.51440 2.52812 2.54759 Alpha virt. eigenvalues -- 2.55899 2.58004 2.58707 2.60511 2.62087 Alpha virt. eigenvalues -- 2.63632 2.64991 2.66213 2.67417 2.68365 Alpha virt. eigenvalues -- 2.69210 2.72291 2.74943 2.76066 2.77410 Alpha virt. eigenvalues -- 2.80158 2.81243 2.82891 2.84675 2.85697 Alpha virt. eigenvalues -- 2.87695 2.88955 2.89974 2.91871 2.93749 Alpha virt. eigenvalues -- 2.96885 2.97807 2.99039 2.99162 3.01511 Alpha virt. eigenvalues -- 3.04052 3.05365 3.08455 3.12719 3.13435 Alpha virt. eigenvalues -- 3.15498 3.17059 3.19846 3.20728 3.21148 Alpha virt. eigenvalues -- 3.23336 3.26233 3.28153 3.28810 3.30105 Alpha virt. eigenvalues -- 3.30713 3.31031 3.33732 3.36255 3.37181 Alpha virt. eigenvalues -- 3.38511 3.39050 3.41090 3.43201 3.43494 Alpha virt. eigenvalues -- 3.44585 3.45850 3.47370 3.49155 3.50281 Alpha virt. eigenvalues -- 3.50469 3.52271 3.52873 3.54212 3.55455 Alpha virt. eigenvalues -- 3.56327 3.57025 3.58833 3.60802 3.62041 Alpha virt. eigenvalues -- 3.63621 3.64983 3.65903 3.67134 3.68128 Alpha virt. eigenvalues -- 3.69341 3.70701 3.71885 3.73096 3.74016 Alpha virt. eigenvalues -- 3.75736 3.77480 3.79373 3.79769 3.80620 Alpha virt. eigenvalues -- 3.82042 3.83193 3.85773 3.87956 3.89257 Alpha virt. eigenvalues -- 3.91940 3.92963 3.94825 3.95267 3.96111 Alpha virt. eigenvalues -- 3.97175 3.98312 3.99115 3.99972 4.01534 Alpha virt. eigenvalues -- 4.03106 4.04829 4.05599 4.06369 4.07423 Alpha virt. eigenvalues -- 4.08926 4.09932 4.10572 4.11783 4.12866 Alpha virt. eigenvalues -- 4.13757 4.16416 4.17939 4.18317 4.19473 Alpha virt. eigenvalues -- 4.21523 4.22558 4.25223 4.26155 4.27034 Alpha virt. eigenvalues -- 4.28675 4.29432 4.31203 4.32145 4.34369 Alpha virt. eigenvalues -- 4.34674 4.37013 4.39109 4.41678 4.42132 Alpha virt. eigenvalues -- 4.42589 4.43903 4.46375 4.49712 4.50217 Alpha virt. eigenvalues -- 4.52003 4.54051 4.54989 4.56949 4.57920 Alpha virt. eigenvalues -- 4.59195 4.61586 4.62753 4.64015 4.66301 Alpha virt. eigenvalues -- 4.66680 4.68028 4.69466 4.69590 4.71770 Alpha virt. eigenvalues -- 4.73249 4.75695 4.76674 4.77743 4.80277 Alpha virt. eigenvalues -- 4.82348 4.84009 4.85606 4.88251 4.90125 Alpha virt. eigenvalues -- 4.92526 4.94471 4.95327 4.96360 4.97420 Alpha virt. eigenvalues -- 4.98773 4.99509 5.01118 5.02244 5.04452 Alpha virt. eigenvalues -- 5.06390 5.07649 5.08873 5.10545 5.13159 Alpha virt. eigenvalues -- 5.14002 5.15396 5.16924 5.17166 5.19369 Alpha virt. eigenvalues -- 5.19987 5.22131 5.23281 5.25574 5.27386 Alpha virt. eigenvalues -- 5.29402 5.30841 5.31661 5.34280 5.36251 Alpha virt. eigenvalues -- 5.38636 5.39373 5.41129 5.45091 5.47376 Alpha virt. eigenvalues -- 5.48477 5.52004 5.53750 5.56177 5.58389 Alpha virt. eigenvalues -- 5.59304 5.62091 5.64524 5.66681 5.69735 Alpha virt. eigenvalues -- 5.72653 5.75898 5.80442 5.81419 5.87247 Alpha virt. eigenvalues -- 5.91914 5.93318 5.95724 5.96206 5.97911 Alpha virt. eigenvalues -- 6.01461 6.03564 6.07265 6.14389 6.17409 Alpha virt. eigenvalues -- 6.23339 6.27134 6.29618 6.33047 6.35755 Alpha virt. eigenvalues -- 6.40159 6.41912 6.45566 6.47502 6.49864 Alpha virt. eigenvalues -- 6.52387 6.53555 6.55750 6.56392 6.61487 Alpha virt. eigenvalues -- 6.62086 6.64829 6.66406 6.68969 6.71333 Alpha virt. eigenvalues -- 6.75296 6.77022 6.80983 6.84941 6.86492 Alpha virt. eigenvalues -- 6.91594 6.93592 6.96835 6.98458 7.01478 Alpha virt. eigenvalues -- 7.04401 7.05657 7.07106 7.09552 7.10488 Alpha virt. eigenvalues -- 7.12532 7.15826 7.18905 7.21301 7.24661 Alpha virt. eigenvalues -- 7.26464 7.33952 7.38259 7.42285 7.47543 Alpha virt. eigenvalues -- 7.56237 7.61992 7.67014 7.71420 7.85048 Alpha virt. eigenvalues -- 7.87230 7.96550 8.07653 8.23411 8.33160 Alpha virt. eigenvalues -- 8.46670 14.50404 15.11576 15.23845 15.65540 Alpha virt. eigenvalues -- 17.21132 17.65875 18.29366 18.51858 19.20166 Beta occ. eigenvalues -- -19.32446 -19.32205 -19.31690 -19.29618 -10.35941 Beta occ. eigenvalues -- -10.35081 -10.31035 -10.29720 -10.27974 -1.24931 Beta occ. eigenvalues -- -1.23411 -1.03561 -0.97739 -0.89934 -0.84294 Beta occ. eigenvalues -- -0.79228 -0.71279 -0.68840 -0.63569 -0.62392 Beta occ. eigenvalues -- -0.58323 -0.57625 -0.55302 -0.53616 -0.51906 Beta occ. eigenvalues -- -0.49870 -0.49070 -0.48067 -0.47654 -0.45817 Beta occ. eigenvalues -- -0.44466 -0.43962 -0.41180 -0.39472 -0.35908 Beta occ. eigenvalues -- -0.33295 Beta virt. eigenvalues -- -0.04197 0.02516 0.03451 0.03619 0.04411 Beta virt. eigenvalues -- 0.05297 0.05384 0.05730 0.06613 0.06787 Beta virt. eigenvalues -- 0.08253 0.08399 0.09274 0.09885 0.10425 Beta virt. eigenvalues -- 0.11302 0.11554 0.11686 0.12502 0.12745 Beta virt. eigenvalues -- 0.13387 0.13642 0.14601 0.14734 0.15149 Beta virt. eigenvalues -- 0.15363 0.15701 0.15943 0.16094 0.16753 Beta virt. eigenvalues -- 0.17978 0.18345 0.18938 0.19954 0.20307 Beta virt. eigenvalues -- 0.20764 0.21381 0.22174 0.22809 0.23216 Beta virt. eigenvalues -- 0.23951 0.24387 0.24956 0.25002 0.25202 Beta virt. eigenvalues -- 0.25574 0.26292 0.26946 0.27278 0.27724 Beta virt. eigenvalues -- 0.28188 0.28403 0.29572 0.30036 0.30468 Beta virt. eigenvalues -- 0.30648 0.31342 0.32010 0.32386 0.32836 Beta virt. eigenvalues -- 0.33334 0.34152 0.34872 0.35275 0.35690 Beta virt. eigenvalues -- 0.35925 0.36280 0.36822 0.37756 0.38221 Beta virt. eigenvalues -- 0.38398 0.38888 0.39470 0.39806 0.39894 Beta virt. eigenvalues -- 0.40420 0.41300 0.42183 0.42391 0.42571 Beta virt. eigenvalues -- 0.42666 0.43297 0.43465 0.44007 0.44715 Beta virt. eigenvalues -- 0.45089 0.45472 0.46313 0.46733 0.47026 Beta virt. eigenvalues -- 0.47103 0.47797 0.48804 0.49133 0.50006 Beta virt. eigenvalues -- 0.50792 0.51499 0.51887 0.52308 0.52890 Beta virt. eigenvalues -- 0.53849 0.53991 0.54566 0.55243 0.55486 Beta virt. eigenvalues -- 0.55698 0.56424 0.57296 0.57411 0.57746 Beta virt. eigenvalues -- 0.58117 0.58753 0.60025 0.60865 0.61151 Beta virt. eigenvalues -- 0.62298 0.62531 0.63259 0.63624 0.64183 Beta virt. eigenvalues -- 0.64794 0.65870 0.66444 0.67756 0.68463 Beta virt. eigenvalues -- 0.69313 0.70567 0.72005 0.72342 0.73273 Beta virt. eigenvalues -- 0.73627 0.74380 0.75070 0.75516 0.75818 Beta virt. eigenvalues -- 0.77054 0.77375 0.78638 0.79062 0.80031 Beta virt. eigenvalues -- 0.80635 0.81476 0.81915 0.82088 0.82717 Beta virt. eigenvalues -- 0.83397 0.84154 0.84523 0.85460 0.86353 Beta virt. eigenvalues -- 0.87261 0.87594 0.88178 0.88546 0.89485 Beta virt. eigenvalues -- 0.90416 0.90568 0.91051 0.91479 0.92070 Beta virt. eigenvalues -- 0.92525 0.93778 0.94057 0.94202 0.94969 Beta virt. eigenvalues -- 0.95770 0.96499 0.96870 0.98333 0.98882 Beta virt. eigenvalues -- 0.99575 1.00081 1.00553 1.01030 1.01756 Beta virt. eigenvalues -- 1.02379 1.03292 1.03787 1.04162 1.04766 Beta virt. eigenvalues -- 1.05445 1.05829 1.06851 1.08176 1.08575 Beta virt. eigenvalues -- 1.09040 1.09394 1.10138 1.11062 1.12001 Beta virt. eigenvalues -- 1.12506 1.13134 1.13791 1.14189 1.15796 Beta virt. eigenvalues -- 1.16130 1.16797 1.17045 1.17968 1.18135 Beta virt. eigenvalues -- 1.18653 1.19862 1.20179 1.21115 1.21568 Beta virt. eigenvalues -- 1.22384 1.23658 1.24607 1.25047 1.27058 Beta virt. eigenvalues -- 1.27951 1.28469 1.28926 1.29667 1.30345 Beta virt. eigenvalues -- 1.31206 1.31709 1.33132 1.33361 1.33635 Beta virt. eigenvalues -- 1.35122 1.35691 1.36150 1.37688 1.38841 Beta virt. eigenvalues -- 1.39624 1.40497 1.41467 1.42588 1.43242 Beta virt. eigenvalues -- 1.43377 1.44152 1.45449 1.46278 1.46848 Beta virt. eigenvalues -- 1.48162 1.48855 1.49716 1.49812 1.50229 Beta virt. eigenvalues -- 1.51191 1.51687 1.52878 1.54129 1.54272 Beta virt. eigenvalues -- 1.54479 1.55121 1.56048 1.57029 1.57092 Beta virt. eigenvalues -- 1.58224 1.58921 1.59446 1.60143 1.61706 Beta virt. eigenvalues -- 1.61798 1.62478 1.62959 1.63489 1.64328 Beta virt. eigenvalues -- 1.64615 1.65685 1.67465 1.68435 1.69028 Beta virt. eigenvalues -- 1.70137 1.70815 1.71078 1.71792 1.72480 Beta virt. eigenvalues -- 1.72681 1.73576 1.74452 1.75197 1.76035 Beta virt. eigenvalues -- 1.77193 1.78442 1.78715 1.79316 1.79922 Beta virt. eigenvalues -- 1.81345 1.82359 1.82532 1.84105 1.84766 Beta virt. eigenvalues -- 1.85354 1.86811 1.87317 1.88743 1.89281 Beta virt. eigenvalues -- 1.89919 1.90285 1.92237 1.92801 1.94161 Beta virt. eigenvalues -- 1.96332 1.96953 1.98318 1.99281 2.00733 Beta virt. eigenvalues -- 2.01057 2.02059 2.03212 2.04627 2.05419 Beta virt. eigenvalues -- 2.08327 2.09095 2.09984 2.10933 2.10995 Beta virt. eigenvalues -- 2.11595 2.12920 2.13625 2.14535 2.15190 Beta virt. eigenvalues -- 2.15942 2.16324 2.18359 2.18993 2.20701 Beta virt. eigenvalues -- 2.21533 2.23185 2.24315 2.25251 2.25786 Beta virt. eigenvalues -- 2.28693 2.28922 2.31029 2.31779 2.32015 Beta virt. eigenvalues -- 2.33993 2.34333 2.36188 2.38346 2.39094 Beta virt. eigenvalues -- 2.40108 2.41562 2.42328 2.43992 2.45022 Beta virt. eigenvalues -- 2.46296 2.48009 2.49653 2.51711 2.53031 Beta virt. eigenvalues -- 2.55007 2.56155 2.58456 2.59094 2.60807 Beta virt. eigenvalues -- 2.62347 2.63910 2.65194 2.66344 2.67674 Beta virt. eigenvalues -- 2.68649 2.69415 2.72433 2.75120 2.76236 Beta virt. eigenvalues -- 2.77653 2.80426 2.81411 2.83014 2.84975 Beta virt. eigenvalues -- 2.86018 2.87863 2.89082 2.90300 2.92434 Beta virt. eigenvalues -- 2.93838 2.97240 2.98115 2.99308 2.99591 Beta virt. eigenvalues -- 3.01874 3.04527 3.05525 3.08765 3.12912 Beta virt. eigenvalues -- 3.13645 3.15680 3.17222 3.20193 3.20976 Beta virt. eigenvalues -- 3.21344 3.23533 3.26497 3.28344 3.29140 Beta virt. eigenvalues -- 3.30444 3.30886 3.31422 3.34148 3.36562 Beta virt. eigenvalues -- 3.37521 3.38846 3.39380 3.41386 3.43490 Beta virt. eigenvalues -- 3.43737 3.45212 3.46133 3.47508 3.49423 Beta virt. eigenvalues -- 3.50478 3.50926 3.52659 3.53068 3.54425 Beta virt. eigenvalues -- 3.55599 3.56597 3.57287 3.59013 3.61125 Beta virt. eigenvalues -- 3.62220 3.63995 3.65334 3.66130 3.67555 Beta virt. eigenvalues -- 3.68421 3.69501 3.70995 3.72162 3.73361 Beta virt. eigenvalues -- 3.74295 3.76187 3.77908 3.79769 3.80027 Beta virt. eigenvalues -- 3.81358 3.82307 3.83764 3.86033 3.88195 Beta virt. eigenvalues -- 3.89502 3.92403 3.93210 3.95101 3.95702 Beta virt. eigenvalues -- 3.96240 3.97430 3.98539 3.99414 4.00180 Beta virt. eigenvalues -- 4.01916 4.03314 4.04968 4.05922 4.06669 Beta virt. eigenvalues -- 4.07938 4.09093 4.10281 4.11295 4.11994 Beta virt. eigenvalues -- 4.13102 4.14062 4.16615 4.18272 4.18528 Beta virt. eigenvalues -- 4.19982 4.22029 4.22741 4.25510 4.26485 Beta virt. eigenvalues -- 4.27332 4.29103 4.29844 4.31420 4.32381 Beta virt. eigenvalues -- 4.34703 4.34935 4.37212 4.39314 4.42013 Beta virt. eigenvalues -- 4.42309 4.42892 4.44256 4.46590 4.49835 Beta virt. eigenvalues -- 4.50351 4.52157 4.54253 4.55193 4.57144 Beta virt. eigenvalues -- 4.58292 4.59425 4.61768 4.62992 4.64383 Beta virt. eigenvalues -- 4.66456 4.66995 4.68341 4.69717 4.69844 Beta virt. eigenvalues -- 4.72028 4.73438 4.75983 4.76953 4.77935 Beta virt. eigenvalues -- 4.80669 4.82486 4.84293 4.85754 4.88438 Beta virt. eigenvalues -- 4.90443 4.92792 4.94818 4.95622 4.96649 Beta virt. eigenvalues -- 4.97628 4.98917 4.99725 5.01300 5.02585 Beta virt. eigenvalues -- 5.04661 5.06607 5.07870 5.09134 5.10749 Beta virt. eigenvalues -- 5.13358 5.14204 5.15392 5.17227 5.17404 Beta virt. eigenvalues -- 5.19559 5.20259 5.22345 5.23653 5.25939 Beta virt. eigenvalues -- 5.27625 5.29806 5.31030 5.31806 5.34597 Beta virt. eigenvalues -- 5.36445 5.38750 5.39822 5.41368 5.45425 Beta virt. eigenvalues -- 5.47821 5.48878 5.52342 5.53902 5.56327 Beta virt. eigenvalues -- 5.58730 5.59589 5.62458 5.64804 5.66870 Beta virt. eigenvalues -- 5.69960 5.73082 5.76528 5.80915 5.81793 Beta virt. eigenvalues -- 5.87522 5.92324 5.93687 5.95931 5.96570 Beta virt. eigenvalues -- 5.98128 6.01744 6.03756 6.07426 6.14603 Beta virt. eigenvalues -- 6.17546 6.23873 6.27222 6.29847 6.33485 Beta virt. eigenvalues -- 6.37014 6.40480 6.42078 6.46269 6.47838 Beta virt. eigenvalues -- 6.50305 6.52651 6.53826 6.55910 6.56510 Beta virt. eigenvalues -- 6.61749 6.62904 6.65172 6.66602 6.69494 Beta virt. eigenvalues -- 6.72747 6.75625 6.77202 6.81501 6.85138 Beta virt. eigenvalues -- 6.86645 6.91902 6.95192 6.97189 6.98539 Beta virt. eigenvalues -- 7.01629 7.05194 7.05987 7.08524 7.09800 Beta virt. eigenvalues -- 7.12339 7.12897 7.16042 7.19944 7.21762 Beta virt. eigenvalues -- 7.25563 7.27861 7.34346 7.39189 7.42942 Beta virt. eigenvalues -- 7.48488 7.57399 7.63568 7.67303 7.71445 Beta virt. eigenvalues -- 7.85558 7.88080 7.98643 8.09217 8.23439 Beta virt. eigenvalues -- 8.33192 8.47169 14.51755 15.11726 15.24038 Beta virt. eigenvalues -- 15.65549 17.21408 17.65937 18.29459 18.52622 Beta virt. eigenvalues -- 19.20191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.419021 0.336680 0.325003 0.566971 -0.392227 -0.197793 2 H 0.336680 0.406293 -0.018152 -0.008289 -0.012071 0.002365 3 H 0.325003 -0.018152 0.364451 -0.022955 0.024803 0.010737 4 H 0.566971 -0.008289 -0.022955 0.479244 -0.129647 -0.059923 5 C -0.392227 -0.012071 0.024803 -0.129647 5.862677 0.400702 6 H -0.197793 0.002365 0.010737 -0.059923 0.400702 0.600528 7 C -0.013749 -0.045635 0.017057 -0.003898 -0.206489 -0.063917 8 H 0.003079 0.009549 -0.006765 -0.003115 0.022981 0.004848 9 C -0.040093 0.002374 0.005707 -0.004773 0.066544 0.010820 10 H 0.007527 -0.000412 0.001211 -0.000775 -0.049372 -0.016749 11 H -0.002127 -0.001329 0.000237 -0.000235 0.024042 0.009446 12 C -0.013455 0.000998 -0.001822 -0.001395 -0.015227 0.008006 13 H 0.000864 -0.000061 0.000323 -0.000170 -0.012363 -0.005536 14 H -0.000969 0.000077 -0.000078 -0.000165 -0.000093 -0.000640 15 H 0.000277 0.000214 -0.000595 0.000860 0.011280 0.007087 16 O 0.058280 0.013996 -0.007377 0.017120 -0.220393 -0.077710 17 O -0.009388 -0.003746 0.000842 0.000546 -0.077875 0.010201 18 H 0.000160 0.003026 0.000246 -0.000315 -0.014075 -0.000596 19 O 0.066311 0.022530 -0.013885 0.010312 0.083675 0.001700 20 O -0.028845 -0.032553 0.018808 -0.005402 0.038090 0.005859 7 8 9 10 11 12 1 C -0.013749 0.003079 -0.040093 0.007527 -0.002127 -0.013455 2 H -0.045635 0.009549 0.002374 -0.000412 -0.001329 0.000998 3 H 0.017057 -0.006765 0.005707 0.001211 0.000237 -0.001822 4 H -0.003898 -0.003115 -0.004773 -0.000775 -0.000235 -0.001395 5 C -0.206489 0.022981 0.066544 -0.049372 0.024042 -0.015227 6 H -0.063917 0.004848 0.010820 -0.016749 0.009446 0.008006 7 C 6.319874 0.147028 -0.285524 0.096396 -0.309746 0.042832 8 H 0.147028 0.564944 -0.127202 -0.007640 -0.005387 0.024282 9 C -0.285524 -0.127202 6.554064 0.177224 0.403965 -0.080875 10 H 0.096396 -0.007640 0.177224 0.480264 -0.123544 -0.021452 11 H -0.309746 -0.005387 0.403965 -0.123544 0.805085 -0.096342 12 C 0.042832 0.024282 -0.080875 -0.021452 -0.096342 5.901353 13 H 0.025799 -0.009218 -0.012476 0.008629 -0.021190 0.397559 14 H 0.008998 0.002694 -0.013076 0.005904 -0.031457 0.451417 15 H -0.020453 -0.005921 0.001626 -0.028151 0.020841 0.318212 16 O 0.065876 0.006732 0.085665 0.044632 0.016646 0.002864 17 O 0.145874 -0.010740 -0.305049 0.009540 -0.040849 0.024558 18 H 0.004930 0.013502 0.007518 0.000593 -0.003997 0.000941 19 O -0.324603 -0.043347 -0.015286 -0.013245 0.071686 0.000070 20 O -0.084218 0.000999 -0.002868 -0.002397 0.000892 -0.000760 13 14 15 16 17 18 1 C 0.000864 -0.000969 0.000277 0.058280 -0.009388 0.000160 2 H -0.000061 0.000077 0.000214 0.013996 -0.003746 0.003026 3 H 0.000323 -0.000078 -0.000595 -0.007377 0.000842 0.000246 4 H -0.000170 -0.000165 0.000860 0.017120 0.000546 -0.000315 5 C -0.012363 -0.000093 0.011280 -0.220393 -0.077875 -0.014075 6 H -0.005536 -0.000640 0.007087 -0.077710 0.010201 -0.000596 7 C 0.025799 0.008998 -0.020453 0.065876 0.145874 0.004930 8 H -0.009218 0.002694 -0.005921 0.006732 -0.010740 0.013502 9 C -0.012476 -0.013076 0.001626 0.085665 -0.305049 0.007518 10 H 0.008629 0.005904 -0.028151 0.044632 0.009540 0.000593 11 H -0.021190 -0.031457 0.020841 0.016646 -0.040849 -0.003997 12 C 0.397559 0.451417 0.318212 0.002864 0.024558 0.000941 13 H 0.376222 0.016992 -0.022638 0.000980 -0.000395 -0.000132 14 H 0.016992 0.370126 -0.011919 -0.000980 0.000951 0.000044 15 H -0.022638 -0.011919 0.399721 -0.005745 0.023513 0.000168 16 O 0.000980 -0.000980 -0.005745 8.796918 -0.294627 0.000215 17 O -0.000395 0.000951 0.023513 -0.294627 9.065810 -0.000048 18 H -0.000132 0.000044 0.000168 0.000215 -0.000048 0.764315 19 O -0.002007 0.000261 -0.002556 -0.030959 0.006757 0.010563 20 O -0.001256 0.000006 0.000117 0.003054 -0.000030 0.089531 19 20 1 C 0.066311 -0.028845 2 H 0.022530 -0.032553 3 H -0.013885 0.018808 4 H 0.010312 -0.005402 5 C 0.083675 0.038090 6 H 0.001700 0.005859 7 C -0.324603 -0.084218 8 H -0.043347 0.000999 9 C -0.015286 -0.002868 10 H -0.013245 -0.002397 11 H 0.071686 0.000892 12 C 0.000070 -0.000760 13 H -0.002007 -0.001256 14 H 0.000261 0.000006 15 H -0.002556 0.000117 16 O -0.030959 0.003054 17 O 0.006757 -0.000030 18 H 0.010563 0.089531 19 O 8.862809 -0.191010 20 O -0.191010 8.470455 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.024136 -0.000371 -0.005918 0.009151 -0.043409 -0.001018 2 H -0.000371 -0.000357 0.000823 0.000319 -0.002669 0.000005 3 H -0.005918 0.000823 0.000725 -0.002049 0.009713 -0.000033 4 H 0.009151 0.000319 -0.002049 0.004338 -0.018128 -0.000260 5 C -0.043409 -0.002669 0.009713 -0.018128 0.143177 -0.006340 6 H -0.001018 0.000005 -0.000033 -0.000260 -0.006340 0.002989 7 C 0.024204 0.003481 -0.005142 0.005567 -0.063129 0.008538 8 H -0.002517 -0.000335 0.001093 -0.000092 0.001358 -0.001792 9 C -0.018678 -0.002381 0.002105 -0.002790 0.073939 -0.007575 10 H 0.000445 0.000039 -0.000452 0.000352 -0.008048 0.000782 11 H -0.001356 -0.000145 0.000143 -0.000174 0.004463 -0.000246 12 C 0.000388 0.000081 0.000095 0.000063 -0.003219 0.000248 13 H -0.000092 0.000019 -0.000043 0.000012 0.000030 0.000299 14 H 0.000098 0.000008 0.000019 -0.000010 -0.000314 -0.000056 15 H -0.000136 -0.000041 0.000056 -0.000061 0.000382 -0.000190 16 O 0.004548 -0.000363 -0.000422 0.004296 -0.019509 -0.002403 17 O 0.008732 0.001131 -0.000438 0.000217 -0.018289 0.003909 18 H -0.000223 0.000024 0.000038 -0.000008 0.000745 0.000021 19 O -0.000230 -0.000216 0.000302 -0.000087 -0.001477 -0.000262 20 O 0.002240 0.000125 -0.000662 0.000345 -0.003183 0.000159 7 8 9 10 11 12 1 C 0.024204 -0.002517 -0.018678 0.000445 -0.001356 0.000388 2 H 0.003481 -0.000335 -0.002381 0.000039 -0.000145 0.000081 3 H -0.005142 0.001093 0.002105 -0.000452 0.000143 0.000095 4 H 0.005567 -0.000092 -0.002790 0.000352 -0.000174 0.000063 5 C -0.063129 0.001358 0.073939 -0.008048 0.004463 -0.003219 6 H 0.008538 -0.001792 -0.007575 0.000782 -0.000246 0.000248 7 C 0.049834 0.009046 -0.157222 0.010558 -0.008353 0.015642 8 H 0.009046 0.025678 -0.001982 -0.002926 0.002090 0.001869 9 C -0.157222 -0.001982 0.868140 -0.016746 0.051594 -0.029402 10 H 0.010558 -0.002926 -0.016746 -0.111304 0.010208 0.002793 11 H -0.008353 0.002090 0.051594 0.010208 -0.052106 0.003570 12 C 0.015642 0.001869 -0.029402 0.002793 0.003570 -0.005789 13 H 0.000992 0.000696 -0.004961 -0.001572 0.001173 0.009560 14 H 0.001541 0.000065 -0.008868 0.002905 0.000551 0.003150 15 H -0.000073 -0.000062 0.003128 0.001816 -0.000709 -0.000613 16 O -0.018836 0.001270 0.044128 -0.005839 0.003144 0.000554 17 O 0.060560 -0.000459 -0.171133 -0.007563 -0.011335 0.001284 18 H -0.001075 0.000377 0.000173 -0.000035 -0.000027 0.000089 19 O 0.004826 -0.001306 0.000996 0.000076 0.001755 -0.001233 20 O 0.002519 -0.002710 -0.001044 0.000553 -0.000302 -0.000159 13 14 15 16 17 18 1 C -0.000092 0.000098 -0.000136 0.004548 0.008732 -0.000223 2 H 0.000019 0.000008 -0.000041 -0.000363 0.001131 0.000024 3 H -0.000043 0.000019 0.000056 -0.000422 -0.000438 0.000038 4 H 0.000012 -0.000010 -0.000061 0.004296 0.000217 -0.000008 5 C 0.000030 -0.000314 0.000382 -0.019509 -0.018289 0.000745 6 H 0.000299 -0.000056 -0.000190 -0.002403 0.003909 0.000021 7 C 0.000992 0.001541 -0.000073 -0.018836 0.060560 -0.001075 8 H 0.000696 0.000065 -0.000062 0.001270 -0.000459 0.000377 9 C -0.004961 -0.008868 0.003128 0.044128 -0.171133 0.000173 10 H -0.001572 0.002905 0.001816 -0.005839 -0.007563 -0.000035 11 H 0.001173 0.000551 -0.000709 0.003144 -0.011335 -0.000027 12 C 0.009560 0.003150 -0.000613 0.000554 0.001284 0.000089 13 H 0.007550 0.001412 0.001310 -0.000291 0.000993 -0.000012 14 H 0.001412 0.000370 0.000314 -0.000150 0.000921 0.000002 15 H 0.001310 0.000314 0.001413 0.000632 -0.001616 0.000013 16 O -0.000291 -0.000150 0.000632 0.109804 -0.046037 0.000039 17 O 0.000993 0.000921 -0.001616 -0.046037 0.559968 -0.000062 18 H -0.000012 0.000002 0.000013 0.000039 -0.000062 -0.000071 19 O 0.000106 -0.000075 0.000077 0.001280 -0.001170 0.000132 20 O 0.000006 -0.000025 -0.000054 -0.000517 0.000767 -0.000198 19 20 1 C -0.000230 0.002240 2 H -0.000216 0.000125 3 H 0.000302 -0.000662 4 H -0.000087 0.000345 5 C -0.001477 -0.003183 6 H -0.000262 0.000159 7 C 0.004826 0.002519 8 H -0.001306 -0.002710 9 C 0.000996 -0.001044 10 H 0.000076 0.000553 11 H 0.001755 -0.000302 12 C -0.001233 -0.000159 13 H 0.000106 0.000006 14 H -0.000075 -0.000025 15 H 0.000077 -0.000054 16 O 0.001280 -0.000517 17 O -0.001170 0.000767 18 H 0.000132 -0.000198 19 O -0.000077 -0.000432 20 O -0.000432 0.003103 Mulliken charges and spin densities: 1 2 1 C -1.085528 -0.000008 2 H 0.324147 -0.000823 3 H 0.302204 -0.000047 4 H 0.166004 0.000999 5 C 0.595037 0.046095 6 H 0.350564 -0.003227 7 C 0.483568 -0.056521 8 H 0.418695 0.029359 9 C -0.428285 0.621421 10 H 0.431817 -0.123957 11 H 0.283362 0.003936 12 C -0.941765 -0.001026 13 H 0.260074 0.017188 14 H 0.201906 0.001860 15 H 0.314063 0.005589 16 O -0.475186 0.075326 17 O -0.545844 0.380380 18 H 0.123411 -0.000058 19 O -0.499775 0.002984 20 O -0.278470 0.000531 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.293172 0.000122 5 C 0.945601 0.042868 7 C 0.902264 -0.027163 9 C -0.144922 0.625357 12 C -0.165723 0.023611 16 O -0.475186 0.075326 17 O -0.114027 0.256423 19 O -0.499775 0.002984 20 O -0.155060 0.000473 Electronic spatial extent (au): = 1284.5031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1479 Y= -3.5518 Z= 2.5079 Tot= 4.3505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8064 YY= -52.3668 ZZ= -55.7763 XY= -1.6744 XZ= 0.2151 YZ= 3.2591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 1.6164 ZZ= -1.7931 XY= -1.6744 XZ= 0.2151 YZ= 3.2591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6352 YYY= -22.1047 ZZZ= -4.5902 XYY= -20.6409 XXY= -14.9070 XXZ= -2.3452 XZZ= -1.8687 YZZ= -1.4868 YYZ= 0.8763 XYZ= 0.6338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.3029 YYYY= -532.9003 ZZZZ= -218.5146 XXXY= 33.2836 XXXZ= 2.8538 YYYX= 53.6676 YYYZ= 13.8285 ZZZX= -0.0543 ZZZY= 1.2577 XXYY= -202.5261 XXZZ= -174.6829 YYZZ= -131.7964 XXYZ= 9.1505 YYXZ= 8.8731 ZZXY= 5.8551 N-N= 5.154313516548D+02 E-N=-2.197992310371D+03 KE= 4.949785906738D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00071 -0.79810 -0.28478 -0.26622 2 H(1) 0.00004 0.17966 0.06411 0.05993 3 H(1) -0.00019 -0.83948 -0.29955 -0.28002 4 H(1) 0.00020 0.89621 0.31979 0.29894 5 C(13) 0.00056 0.63384 0.22617 0.21142 6 H(1) 0.00033 1.48608 0.53027 0.49570 7 C(13) -0.00140 -1.56999 -0.56021 -0.52369 8 H(1) 0.01454 65.00991 23.19715 21.68497 9 C(13) 0.08063 90.64776 32.34537 30.23684 10 H(1) -0.02439 -109.00288 -38.89494 -36.35945 11 H(1) -0.00234 -10.47569 -3.73799 -3.49431 12 C(13) -0.00909 -10.21389 -3.64457 -3.40699 13 H(1) 0.01559 69.68089 24.86387 23.24304 14 H(1) 0.00217 9.69342 3.45885 3.23338 15 H(1) 0.00359 16.04941 5.72683 5.35351 16 O(17) 0.02071 -12.55688 -4.48061 -4.18853 17 O(17) 0.03245 -19.67004 -7.01876 -6.56122 18 H(1) -0.00004 -0.17721 -0.06323 -0.05911 19 O(17) -0.00159 0.96488 0.34429 0.32185 20 O(17) 0.00087 -0.52708 -0.18807 -0.17581 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004273 -0.002386 -0.001888 2 Atom 0.004340 -0.001691 -0.002649 3 Atom 0.001922 -0.001340 -0.000581 4 Atom 0.001685 -0.000799 -0.000886 5 Atom -0.019985 0.046450 -0.026465 6 Atom -0.004476 -0.002576 0.007052 7 Atom 0.000897 0.016520 -0.017417 8 Atom 0.001600 -0.005222 0.003622 9 Atom -0.250096 0.481777 -0.231681 10 Atom -0.106791 0.211272 -0.104481 11 Atom -0.040729 0.011024 0.029705 12 Atom -0.006922 0.004357 0.002566 13 Atom -0.002718 0.001775 0.000943 14 Atom 0.008748 -0.003040 -0.005707 15 Atom -0.003507 -0.005428 0.008935 16 Atom -0.261983 0.391377 -0.129394 17 Atom -0.890271 1.782343 -0.892071 18 Atom 0.002161 -0.000353 -0.001808 19 Atom 0.011151 -0.010191 -0.000960 20 Atom 0.006650 -0.004813 -0.001838 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001706 -0.003868 0.000374 2 Atom -0.001027 -0.000754 -0.000108 3 Atom -0.000778 -0.002703 0.000302 4 Atom -0.002136 -0.002624 0.001113 5 Atom -0.002191 -0.008428 -0.001691 6 Atom -0.001297 -0.003995 0.002724 7 Atom 0.017887 -0.008801 -0.009841 8 Atom 0.002072 -0.005990 -0.003032 9 Atom 0.285241 -0.108066 -0.312595 10 Atom 0.023301 -0.010264 -0.052353 11 Atom 0.008641 -0.007949 0.025175 12 Atom -0.005627 0.009216 -0.014447 13 Atom -0.001898 0.003904 -0.006801 14 Atom -0.005601 0.005465 -0.002173 15 Atom 0.000680 0.007487 -0.000134 16 Atom -0.014042 -0.020241 0.203834 17 Atom 0.167342 0.021596 0.202244 18 Atom 0.002065 0.000522 0.000294 19 Atom 0.001217 0.004705 -0.001629 20 Atom -0.001599 0.011315 -0.000830 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.521 -0.186 -0.174 0.4595 0.3153 0.8303 1 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 0.0245 0.9300 -0.3667 Bcc 0.0065 0.867 0.310 0.289 0.8878 -0.1889 -0.4196 Baa -0.0028 -1.483 -0.529 -0.495 0.1345 0.2232 0.9655 2 H(1) Bbb -0.0018 -0.963 -0.343 -0.321 0.1312 0.9617 -0.2406 Bcc 0.0046 2.445 0.873 0.816 0.9822 -0.1591 -0.1001 Baa -0.0023 -1.248 -0.445 -0.416 0.5502 0.1825 0.8148 3 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 0.0323 0.9704 -0.2392 Bcc 0.0038 2.017 0.720 0.673 0.8344 -0.1579 -0.5281 Baa -0.0026 -1.369 -0.489 -0.457 0.5920 0.2291 0.7727 4 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 0.2150 0.8791 -0.4253 Bcc 0.0044 2.361 0.843 0.788 0.7768 -0.4179 -0.4712 Baa -0.0323 -4.340 -1.549 -1.448 0.5672 0.0334 0.8229 5 C(13) Bbb -0.0142 -1.906 -0.680 -0.636 0.8230 0.0139 -0.5678 Bcc 0.0465 6.247 2.229 2.084 -0.0304 0.9993 -0.0196 Baa -0.0058 -3.092 -1.103 -1.031 0.9515 0.1619 0.2616 6 H(1) Bbb -0.0033 -1.746 -0.623 -0.583 -0.0842 0.9550 -0.2845 Bcc 0.0091 4.838 1.726 1.614 -0.2959 0.2487 0.9223 Baa -0.0212 -2.850 -1.017 -0.951 0.2882 0.1114 0.9511 7 C(13) Bbb -0.0105 -1.404 -0.501 -0.468 0.7914 -0.5869 -0.1711 Bcc 0.0317 4.254 1.518 1.419 0.5391 0.8020 -0.2573 Baa -0.0062 -3.293 -1.175 -1.098 -0.0508 0.9624 0.2669 8 H(1) Bbb -0.0034 -1.822 -0.650 -0.608 0.7818 -0.1279 0.6103 Bcc 0.0096 5.115 1.825 1.706 -0.6215 -0.2397 0.7459 Baa -0.3496 -46.915 -16.741 -15.649 0.4349 0.1823 0.8818 9 C(13) Bbb -0.3479 -46.688 -16.659 -15.573 0.8467 -0.4160 -0.3316 Bcc 0.6975 93.603 33.400 31.223 0.3064 0.8909 -0.3353 Baa -0.1175 -62.713 -22.377 -20.919 0.5823 0.0874 0.8082 10 H(1) Bbb -0.1040 -55.509 -19.807 -18.516 0.8095 -0.1539 -0.5666 Bcc 0.2216 118.222 42.185 39.435 0.0749 0.9842 -0.1604 Baa -0.0443 -23.654 -8.440 -7.890 0.9557 -0.2317 0.1814 11 H(1) Bbb -0.0029 -1.555 -0.555 -0.519 0.2937 0.7900 -0.5382 Bcc 0.0472 25.208 8.995 8.409 -0.0186 0.5676 0.8231 Baa -0.0136 -1.821 -0.650 -0.607 -0.6504 0.3423 0.6781 12 C(13) Bbb -0.0082 -1.098 -0.392 -0.366 0.6773 0.6654 0.3137 Bcc 0.0218 2.919 1.041 0.974 0.3438 -0.6633 0.6647 Baa -0.0064 -3.410 -1.217 -1.137 -0.5135 0.4755 0.7143 13 H(1) Bbb -0.0031 -1.677 -0.598 -0.559 0.7970 0.5727 0.1917 Bcc 0.0095 5.087 1.815 1.697 0.3179 -0.6678 0.6731 Baa -0.0076 -4.040 -1.441 -1.347 -0.2820 0.1085 0.9533 14 H(1) Bbb -0.0053 -2.816 -1.005 -0.939 0.3697 0.9292 0.0036 Bcc 0.0128 6.856 2.446 2.287 0.8853 -0.3534 0.3021 Baa -0.0073 -3.877 -1.383 -1.293 0.8514 -0.3437 -0.3963 15 H(1) Bbb -0.0052 -2.766 -0.987 -0.922 0.3073 0.9390 -0.1541 Bcc 0.0124 6.642 2.370 2.216 0.4251 0.0094 0.9051 Baa -0.2657 19.228 6.861 6.414 0.9762 -0.0449 0.2121 16 O(17) Bbb -0.1965 14.217 5.073 4.742 -0.2151 -0.3245 0.9211 Bcc 0.4622 -33.446 -11.934 -11.156 -0.0274 0.9448 0.3265 Baa -0.9136 66.106 23.588 22.050 -0.5733 -0.0258 0.8189 17 O(17) Bbb -0.8945 64.725 23.096 21.590 0.8169 -0.0941 0.5690 Bcc 1.8081 -130.831 -46.684 -43.640 0.0623 0.9952 0.0750 Baa -0.0019 -1.001 -0.357 -0.334 -0.0997 -0.0564 0.9934 18 H(1) Bbb -0.0015 -0.808 -0.288 -0.269 -0.4900 0.8717 0.0003 Bcc 0.0034 1.809 0.646 0.603 0.8660 0.4868 0.1145 Baa -0.0107 0.772 0.275 0.258 -0.0998 0.9723 0.2114 19 O(17) Bbb -0.0021 0.153 0.055 0.051 -0.3062 -0.2322 0.9232 Bcc 0.0128 -0.925 -0.330 -0.308 0.9467 0.0274 0.3209 Baa -0.0097 0.701 0.250 0.234 -0.5718 -0.0482 0.8190 20 O(17) Bbb -0.0050 0.359 0.128 0.120 0.0476 0.9946 0.0917 Bcc 0.0147 -1.060 -0.378 -0.354 0.8190 -0.0914 0.5665 --------------------------------------------------------------------------------- 1\1\GINC-NODE215\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.6889669604,1.3145340733,0.8364247271\H,-2.3237231693, 1.1820063586,-0.0365854008\H,-2.0965168685,0.7147807201,1.6482238551\H ,-1.7007825649,2.3625022175,1.1296521458\C,-0.2698151367,0.8882524871, 0.5360895083\H,0.3854092656,1.0944593982,1.3895183802\C,-0.0959324489, -0.6128924125,0.1813133055\H,-0.313878813,-1.1960695075,1.0836024769\C ,1.3039131224,-0.8928893453,-0.2987070357\H,1.6432171709,0.3523565648, -0.7158918808\H,1.3354303458,-1.4950570921,-1.2023568956\C,2.323826308 6,-1.2329280333,0.7509391851\H,2.108837414,-2.2072928337,1.2002652311\ H,3.325546447,-1.2759519966,0.3268205251\H,2.3288928013,-0.492760527,1 .5523587221\O,0.1707063152,1.65828747,-0.5659683105\O,1.5462609708,1.5 195859101,-0.67721905\H,-2.3139494276,-2.2706037759,-0.4840760554\O,-0 .9731909296,-1.0325902899,-0.8551940813\O,-2.2444748428,-1.3326133859, -0.2810963521\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8163307\S2=0 .758216\S2-1=0.\S2A=0.750038\RMSD=5.721e-09\RMSF=1.542e-06\Dipole=-0.0 488267,-1.4213411,0.9523847\Quadrupole=0.1670554,1.0460525,-1.2131079, -1.294179,0.1100976,2.4661327\PG=C01 [X(C5H11O4)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 4 days 20 hours 33 minutes 16.4 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 01:31:54 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts13.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.6889669604,1.3145340733,0.8364247271 H,0,-2.3237231693,1.1820063586,-0.0365854008 H,0,-2.0965168685,0.7147807201,1.6482238551 H,0,-1.7007825649,2.3625022175,1.1296521458 C,0,-0.2698151367,0.8882524871,0.5360895083 H,0,0.3854092656,1.0944593982,1.3895183802 C,0,-0.0959324489,-0.6128924125,0.1813133055 H,0,-0.313878813,-1.1960695075,1.0836024769 C,0,1.3039131224,-0.8928893453,-0.2987070357 H,0,1.6432171709,0.3523565648,-0.7158918808 H,0,1.3354303458,-1.4950570921,-1.2023568956 C,0,2.3238263086,-1.2329280333,0.7509391851 H,0,2.108837414,-2.2072928337,1.2002652311 H,0,3.325546447,-1.2759519966,0.3268205251 H,0,2.3288928013,-0.492760527,1.5523587221 O,0,0.1707063152,1.65828747,-0.5659683105 O,0,1.5462609708,1.5195859101,-0.67721905 H,0,-2.3139494276,-2.2706037759,-0.4840760554 O,0,-0.9731909296,-1.0325902899,-0.8551940813 O,0,-2.2444748428,-1.3326133859,-0.2810963521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5119 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5523 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4148 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5061 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4213 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5025 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1719 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0909 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.387 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4268 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2414 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1059 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7352 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1355 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5857 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.7062 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.0372 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.0705 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.0422 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.551 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.2669 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.7025 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.9002 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 112.5261 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3782 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.6899 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.6395 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.2736 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 116.7645 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.8461 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.7929 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.1849 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.2722 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.7911 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.6609 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.9828 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.473 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.6205 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.5788 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 100.6283 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 175.5919 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -62.9169 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 57.4365 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -64.7191 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 56.7721 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 177.1255 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 55.1826 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 176.6738 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -62.9729 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -67.6074 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 171.5185 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 52.1639 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 55.8524 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -65.0218 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 175.6237 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 172.6988 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 51.8246 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -67.5299 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 166.6021 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.0514 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -68.8174 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -133.2898 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 88.2537 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 107.4306 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -31.0258 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -10.4607 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -148.9172 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -82.7511 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 36.4462 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 155.4433 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 68.3618 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -171.7907 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -51.3792 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -69.0332 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 50.8143 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 171.2258 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 53.916 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -117.3147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688967 1.314534 0.836425 2 1 0 -2.323723 1.182006 -0.036585 3 1 0 -2.096517 0.714781 1.648224 4 1 0 -1.700783 2.362502 1.129652 5 6 0 -0.269815 0.888252 0.536090 6 1 0 0.385409 1.094459 1.389518 7 6 0 -0.095932 -0.612892 0.181313 8 1 0 -0.313879 -1.196070 1.083602 9 6 0 1.303913 -0.892889 -0.298707 10 1 0 1.643217 0.352357 -0.715892 11 1 0 1.335430 -1.495057 -1.202357 12 6 0 2.323826 -1.232928 0.750939 13 1 0 2.108837 -2.207293 1.200265 14 1 0 3.325546 -1.275952 0.326821 15 1 0 2.328893 -0.492761 1.552359 16 8 0 0.170706 1.658287 -0.565968 17 8 0 1.546261 1.519586 -0.677219 18 1 0 -2.313949 -2.270604 -0.484076 19 8 0 -0.973191 -1.032590 -0.855194 20 8 0 -2.244475 -1.332613 -0.281096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087486 0.000000 3 H 1.088494 1.763095 0.000000 4 H 1.088283 1.772494 1.772148 0.000000 5 C 1.511922 2.152391 2.145641 2.138550 0.000000 6 H 2.158097 3.062815 2.524092 2.455129 1.095528 7 C 2.584938 2.869180 2.813695 3.511106 1.552268 8 H 2.873168 3.309009 2.673564 3.819562 2.155484 9 C 3.888261 4.187320 4.235336 4.654673 2.519121 10 H 3.799858 4.109306 4.439145 4.316139 2.348262 11 H 4.604065 4.681356 4.978700 5.434852 3.358448 12 C 4.753881 5.296397 4.913056 5.409992 3.357461 13 H 5.192202 5.715308 5.140446 5.949892 3.959990 14 H 5.667068 6.171537 5.925191 6.256746 4.201690 15 H 4.463415 5.193883 4.588202 4.956762 3.113404 16 O 2.354412 2.594083 3.306532 2.621739 1.414760 17 O 3.577690 3.937150 4.396047 3.810326 2.273507 18 H 3.871374 3.481503 3.675119 4.944266 3.898409 19 O 2.980420 2.720018 3.253040 3.999457 2.473872 20 O 2.926573 2.527722 2.817089 3.992454 3.082097 6 7 8 9 10 6 H 0.000000 7 C 2.146276 0.000000 8 H 2.414355 1.096231 0.000000 9 C 2.764654 1.506116 2.149407 0.000000 10 H 2.562333 2.182046 3.076691 1.356395 0.000000 11 H 3.784964 2.177512 2.834647 1.086362 1.935024 12 C 3.095477 2.562060 2.658855 1.502533 2.264498 13 H 3.729288 2.905406 2.627877 2.149995 3.231140 14 H 3.923338 3.488171 3.718133 2.150587 2.562981 15 H 2.514540 2.788185 2.774638 2.153400 2.515817 16 O 2.046443 2.405781 3.332156 2.804298 1.973885 17 O 2.408259 2.825127 3.733014 2.453985 1.171888 18 H 4.703248 2.847867 2.759080 3.875744 4.753191 19 O 3.377702 1.421294 2.054349 2.348275 2.963625 20 O 3.949421 2.312586 2.368174 3.575573 4.259380 11 12 13 14 15 11 H 0.000000 12 C 2.204768 0.000000 13 H 2.622600 1.094304 0.000000 14 H 2.519316 1.088656 1.763713 0.000000 15 H 3.095161 1.090939 1.764090 1.763137 0.000000 16 O 3.421280 3.837877 4.671043 4.399983 3.711076 17 O 3.067294 3.196964 4.210827 3.462511 3.103718 18 H 3.799391 4.910295 4.733081 5.783667 5.372502 19 O 2.379943 3.672890 3.886353 4.464922 4.122073 20 O 3.700112 4.684486 4.680900 5.603384 4.998260 16 17 18 19 20 16 O 0.000000 17 O 1.386999 0.000000 18 H 4.649345 5.413323 0.000000 19 O 2.938193 3.590671 1.862267 0.000000 20 O 3.854833 4.760424 0.962213 1.426802 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655053 1.359679 0.840963 2 1 0 -2.302953 1.216344 -0.020609 3 1 0 -2.061196 0.785770 1.671923 4 1 0 -1.647122 2.414370 1.109150 5 6 0 -0.246548 0.904391 0.533170 6 1 0 0.422686 1.120593 1.373149 7 6 0 -0.100141 -0.607273 0.212274 8 1 0 -0.315300 -1.165411 1.130920 9 6 0 1.288974 -0.920301 -0.278398 10 1 0 1.641804 0.309268 -0.729482 11 1 0 1.299665 -1.544167 -1.167701 12 6 0 2.317031 -1.251133 0.766233 13 1 0 2.093032 -2.211100 1.241407 14 1 0 3.312431 -1.319772 0.330757 15 1 0 2.343701 -0.492319 1.549582 16 8 0 0.191413 1.641111 -0.592431 17 8 0 1.563147 1.478452 -0.717545 18 1 0 -2.351546 -2.245651 -0.385426 19 8 0 -0.996977 -1.037777 -0.802826 20 8 0 -2.265180 -1.304299 -0.205840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8779470 1.4045593 0.9865493 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4432912568 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4313516548 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-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-15-2ts13.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 = 0.7582 S= 0.5041 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) = -497.816330718 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.75612083D+02 **** Warning!!: The largest beta MO coefficient is 0.88584785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.04D+01 2.96D+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= 1.13D+01 3.77D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.78D-01 1.23D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-02 1.36D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.89D-04 1.15D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.49D-06 1.11D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.78D-08 1.07D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.03D-10 1.15D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.16D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.08D-14 1.44D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.75D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.72D-15 Solved reduced A of dimension 484 with 63 vectors. Isotropic polarizability for W= 0.000000 89.00 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 -- -19.32447 -19.32210 -19.31900 -19.30669 -10.35928 Alpha occ. eigenvalues -- -10.35121 -10.31788 -10.29694 -10.27973 -1.25201 Alpha occ. eigenvalues -- -1.24455 -1.03718 -0.99448 -0.91057 -0.84861 Alpha occ. eigenvalues -- -0.79424 -0.72159 -0.70059 -0.63821 -0.63159 Alpha occ. eigenvalues -- -0.58975 -0.58351 -0.55588 -0.54991 -0.52789 Alpha occ. eigenvalues -- -0.51127 -0.49285 -0.48355 -0.48167 -0.46897 Alpha occ. eigenvalues -- -0.44792 -0.44337 -0.43245 -0.40257 -0.36239 Alpha occ. eigenvalues -- -0.35078 -0.30237 Alpha virt. eigenvalues -- 0.02345 0.03369 0.03522 0.04258 0.05187 Alpha virt. eigenvalues -- 0.05302 0.05631 0.06561 0.06629 0.08089 Alpha virt. eigenvalues -- 0.08332 0.09225 0.09788 0.10333 0.11225 Alpha virt. eigenvalues -- 0.11427 0.11607 0.12332 0.12636 0.13250 Alpha virt. eigenvalues -- 0.13432 0.14446 0.14602 0.15078 0.15291 Alpha virt. eigenvalues -- 0.15652 0.15675 0.15987 0.16649 0.17899 Alpha virt. eigenvalues -- 0.18169 0.18837 0.19845 0.20122 0.20458 Alpha virt. eigenvalues -- 0.21272 0.22003 0.22643 0.23103 0.23824 Alpha virt. eigenvalues -- 0.24220 0.24724 0.24787 0.25093 0.25443 Alpha virt. eigenvalues -- 0.26063 0.26789 0.27069 0.27604 0.28096 Alpha virt. eigenvalues -- 0.28192 0.29505 0.29894 0.30318 0.30432 Alpha virt. eigenvalues -- 0.31247 0.31887 0.32158 0.32779 0.33255 Alpha virt. eigenvalues -- 0.33926 0.34735 0.35201 0.35577 0.35846 Alpha virt. eigenvalues -- 0.36150 0.36666 0.37642 0.38046 0.38188 Alpha virt. eigenvalues -- 0.38643 0.39359 0.39642 0.39809 0.40339 Alpha virt. eigenvalues -- 0.40911 0.41941 0.42097 0.42234 0.42541 Alpha virt. eigenvalues -- 0.43186 0.43366 0.43938 0.44619 0.44981 Alpha virt. eigenvalues -- 0.45365 0.46054 0.46617 0.46838 0.46953 Alpha virt. eigenvalues -- 0.47684 0.48696 0.49083 0.49909 0.50672 Alpha virt. eigenvalues -- 0.51309 0.51664 0.52170 0.52818 0.53710 Alpha virt. eigenvalues -- 0.53914 0.54436 0.54990 0.55334 0.55593 Alpha virt. eigenvalues -- 0.56365 0.57198 0.57341 0.57671 0.57903 Alpha virt. eigenvalues -- 0.58623 0.59785 0.60632 0.61058 0.62198 Alpha virt. eigenvalues -- 0.62445 0.63069 0.63473 0.64007 0.64690 Alpha virt. eigenvalues -- 0.65849 0.66321 0.67678 0.68338 0.69266 Alpha virt. eigenvalues -- 0.70468 0.71814 0.72259 0.73140 0.73548 Alpha virt. eigenvalues -- 0.74139 0.74964 0.75466 0.75691 0.76992 Alpha virt. eigenvalues -- 0.77248 0.78569 0.78980 0.79945 0.80584 Alpha virt. eigenvalues -- 0.81336 0.81786 0.82000 0.82603 0.83310 Alpha virt. eigenvalues -- 0.84106 0.84476 0.85345 0.86233 0.87187 Alpha virt. eigenvalues -- 0.87489 0.88106 0.88456 0.89383 0.90341 Alpha virt. eigenvalues -- 0.90439 0.90934 0.91403 0.92014 0.92470 Alpha virt. eigenvalues -- 0.93675 0.93920 0.94070 0.94808 0.95684 Alpha virt. eigenvalues -- 0.96423 0.96707 0.98245 0.98795 0.99377 Alpha virt. eigenvalues -- 1.00015 1.00454 1.00877 1.01676 1.02333 Alpha virt. eigenvalues -- 1.03224 1.03729 1.04086 1.04691 1.05305 Alpha virt. eigenvalues -- 1.05728 1.06801 1.08116 1.08402 1.08974 Alpha virt. eigenvalues -- 1.09294 1.10034 1.11029 1.11793 1.12366 Alpha virt. eigenvalues -- 1.13015 1.13724 1.14064 1.15781 1.16013 Alpha virt. eigenvalues -- 1.16670 1.16943 1.17911 1.18103 1.18619 Alpha virt. eigenvalues -- 1.19743 1.20160 1.21045 1.21498 1.22293 Alpha virt. eigenvalues -- 1.23597 1.24508 1.24968 1.27006 1.27897 Alpha virt. eigenvalues -- 1.28400 1.28845 1.29567 1.30299 1.31172 Alpha virt. eigenvalues -- 1.31626 1.33053 1.33297 1.33543 1.35032 Alpha virt. eigenvalues -- 1.35582 1.36059 1.37602 1.38786 1.39568 Alpha virt. eigenvalues -- 1.40418 1.41326 1.42502 1.43114 1.43268 Alpha virt. eigenvalues -- 1.44030 1.45355 1.46226 1.46728 1.48076 Alpha virt. eigenvalues -- 1.48684 1.49629 1.49714 1.50140 1.51021 Alpha virt. eigenvalues -- 1.51487 1.52694 1.54073 1.54127 1.54365 Alpha virt. eigenvalues -- 1.55052 1.55905 1.56856 1.56953 1.58122 Alpha virt. eigenvalues -- 1.58759 1.59366 1.60025 1.61581 1.61700 Alpha virt. eigenvalues -- 1.62360 1.62873 1.63289 1.64198 1.64532 Alpha virt. eigenvalues -- 1.65604 1.67332 1.68170 1.68913 1.69883 Alpha virt. eigenvalues -- 1.70742 1.70978 1.71518 1.72301 1.72563 Alpha virt. eigenvalues -- 1.73413 1.74176 1.75070 1.75786 1.77018 Alpha virt. eigenvalues -- 1.78367 1.78579 1.79135 1.79857 1.81255 Alpha virt. eigenvalues -- 1.82277 1.82355 1.83989 1.84615 1.85112 Alpha virt. eigenvalues -- 1.86662 1.87106 1.88484 1.89230 1.89845 Alpha virt. eigenvalues -- 1.90080 1.92002 1.92673 1.93905 1.96217 Alpha virt. eigenvalues -- 1.96839 1.98117 1.99049 2.00554 2.00901 Alpha virt. eigenvalues -- 2.01903 2.03044 2.04384 2.05246 2.08180 Alpha virt. eigenvalues -- 2.08888 2.09854 2.10633 2.10846 2.11503 Alpha virt. eigenvalues -- 2.12636 2.13445 2.14340 2.15057 2.15788 Alpha virt. eigenvalues -- 2.16190 2.17906 2.18818 2.20431 2.21356 Alpha virt. eigenvalues -- 2.23004 2.23990 2.24919 2.25626 2.28382 Alpha virt. eigenvalues -- 2.28746 2.30866 2.31553 2.31776 2.33854 Alpha virt. eigenvalues -- 2.34152 2.35899 2.37961 2.38772 2.39929 Alpha virt. eigenvalues -- 2.41322 2.42159 2.43772 2.44793 2.46056 Alpha virt. eigenvalues -- 2.47842 2.49474 2.51440 2.52812 2.54759 Alpha virt. eigenvalues -- 2.55899 2.58004 2.58707 2.60511 2.62087 Alpha virt. eigenvalues -- 2.63632 2.64991 2.66213 2.67417 2.68365 Alpha virt. eigenvalues -- 2.69210 2.72291 2.74943 2.76066 2.77410 Alpha virt. eigenvalues -- 2.80158 2.81243 2.82891 2.84675 2.85697 Alpha virt. eigenvalues -- 2.87695 2.88955 2.89974 2.91871 2.93749 Alpha virt. eigenvalues -- 2.96885 2.97807 2.99039 2.99162 3.01511 Alpha virt. eigenvalues -- 3.04052 3.05365 3.08455 3.12719 3.13435 Alpha virt. eigenvalues -- 3.15498 3.17059 3.19846 3.20728 3.21148 Alpha virt. eigenvalues -- 3.23336 3.26233 3.28153 3.28810 3.30105 Alpha virt. eigenvalues -- 3.30713 3.31031 3.33732 3.36255 3.37181 Alpha virt. eigenvalues -- 3.38511 3.39050 3.41090 3.43201 3.43494 Alpha virt. eigenvalues -- 3.44585 3.45850 3.47370 3.49155 3.50281 Alpha virt. eigenvalues -- 3.50469 3.52271 3.52873 3.54212 3.55455 Alpha virt. eigenvalues -- 3.56327 3.57025 3.58833 3.60802 3.62041 Alpha virt. eigenvalues -- 3.63621 3.64983 3.65903 3.67134 3.68128 Alpha virt. eigenvalues -- 3.69341 3.70701 3.71885 3.73096 3.74016 Alpha virt. eigenvalues -- 3.75736 3.77480 3.79373 3.79769 3.80620 Alpha virt. eigenvalues -- 3.82042 3.83193 3.85773 3.87956 3.89257 Alpha virt. eigenvalues -- 3.91940 3.92963 3.94825 3.95267 3.96111 Alpha virt. eigenvalues -- 3.97175 3.98312 3.99115 3.99972 4.01534 Alpha virt. eigenvalues -- 4.03106 4.04829 4.05599 4.06369 4.07423 Alpha virt. eigenvalues -- 4.08926 4.09932 4.10572 4.11783 4.12866 Alpha virt. eigenvalues -- 4.13757 4.16416 4.17939 4.18317 4.19473 Alpha virt. eigenvalues -- 4.21523 4.22558 4.25223 4.26155 4.27034 Alpha virt. eigenvalues -- 4.28675 4.29432 4.31203 4.32145 4.34369 Alpha virt. eigenvalues -- 4.34674 4.37013 4.39109 4.41678 4.42132 Alpha virt. eigenvalues -- 4.42589 4.43903 4.46375 4.49712 4.50217 Alpha virt. eigenvalues -- 4.52003 4.54051 4.54989 4.56949 4.57920 Alpha virt. eigenvalues -- 4.59195 4.61586 4.62753 4.64015 4.66301 Alpha virt. eigenvalues -- 4.66680 4.68028 4.69466 4.69590 4.71770 Alpha virt. eigenvalues -- 4.73249 4.75695 4.76674 4.77743 4.80277 Alpha virt. eigenvalues -- 4.82348 4.84009 4.85606 4.88251 4.90125 Alpha virt. eigenvalues -- 4.92526 4.94471 4.95327 4.96360 4.97420 Alpha virt. eigenvalues -- 4.98773 4.99510 5.01118 5.02244 5.04452 Alpha virt. eigenvalues -- 5.06390 5.07649 5.08873 5.10545 5.13159 Alpha virt. eigenvalues -- 5.14002 5.15397 5.16924 5.17166 5.19369 Alpha virt. eigenvalues -- 5.19987 5.22131 5.23281 5.25575 5.27386 Alpha virt. eigenvalues -- 5.29402 5.30841 5.31661 5.34280 5.36251 Alpha virt. eigenvalues -- 5.38636 5.39373 5.41129 5.45091 5.47376 Alpha virt. eigenvalues -- 5.48477 5.52004 5.53750 5.56177 5.58389 Alpha virt. eigenvalues -- 5.59304 5.62091 5.64524 5.66681 5.69735 Alpha virt. eigenvalues -- 5.72653 5.75898 5.80442 5.81419 5.87247 Alpha virt. eigenvalues -- 5.91914 5.93318 5.95724 5.96206 5.97911 Alpha virt. eigenvalues -- 6.01461 6.03564 6.07265 6.14389 6.17409 Alpha virt. eigenvalues -- 6.23339 6.27134 6.29618 6.33047 6.35755 Alpha virt. eigenvalues -- 6.40159 6.41912 6.45566 6.47502 6.49864 Alpha virt. eigenvalues -- 6.52387 6.53555 6.55750 6.56392 6.61487 Alpha virt. eigenvalues -- 6.62086 6.64829 6.66406 6.68969 6.71333 Alpha virt. eigenvalues -- 6.75296 6.77022 6.80983 6.84941 6.86492 Alpha virt. eigenvalues -- 6.91594 6.93592 6.96835 6.98458 7.01478 Alpha virt. eigenvalues -- 7.04401 7.05657 7.07106 7.09552 7.10488 Alpha virt. eigenvalues -- 7.12532 7.15826 7.18905 7.21301 7.24661 Alpha virt. eigenvalues -- 7.26464 7.33952 7.38259 7.42285 7.47543 Alpha virt. eigenvalues -- 7.56237 7.61992 7.67014 7.71420 7.85048 Alpha virt. eigenvalues -- 7.87230 7.96550 8.07653 8.23411 8.33160 Alpha virt. eigenvalues -- 8.46670 14.50404 15.11576 15.23845 15.65540 Alpha virt. eigenvalues -- 17.21132 17.65875 18.29366 18.51858 19.20166 Beta occ. eigenvalues -- -19.32446 -19.32205 -19.31690 -19.29618 -10.35941 Beta occ. eigenvalues -- -10.35081 -10.31035 -10.29720 -10.27974 -1.24931 Beta occ. eigenvalues -- -1.23411 -1.03561 -0.97739 -0.89934 -0.84294 Beta occ. eigenvalues -- -0.79228 -0.71279 -0.68840 -0.63569 -0.62392 Beta occ. eigenvalues -- -0.58323 -0.57625 -0.55302 -0.53616 -0.51906 Beta occ. eigenvalues -- -0.49870 -0.49070 -0.48067 -0.47654 -0.45817 Beta occ. eigenvalues -- -0.44466 -0.43962 -0.41180 -0.39472 -0.35909 Beta occ. eigenvalues -- -0.33295 Beta virt. eigenvalues -- -0.04197 0.02516 0.03451 0.03619 0.04411 Beta virt. eigenvalues -- 0.05297 0.05384 0.05730 0.06613 0.06787 Beta virt. eigenvalues -- 0.08253 0.08399 0.09274 0.09885 0.10425 Beta virt. eigenvalues -- 0.11302 0.11554 0.11686 0.12502 0.12745 Beta virt. eigenvalues -- 0.13387 0.13642 0.14601 0.14734 0.15149 Beta virt. eigenvalues -- 0.15363 0.15701 0.15943 0.16094 0.16753 Beta virt. eigenvalues -- 0.17978 0.18345 0.18938 0.19954 0.20307 Beta virt. eigenvalues -- 0.20764 0.21381 0.22174 0.22809 0.23216 Beta virt. eigenvalues -- 0.23951 0.24387 0.24956 0.25002 0.25202 Beta virt. eigenvalues -- 0.25574 0.26292 0.26946 0.27278 0.27724 Beta virt. eigenvalues -- 0.28188 0.28403 0.29572 0.30036 0.30468 Beta virt. eigenvalues -- 0.30648 0.31342 0.32010 0.32386 0.32836 Beta virt. eigenvalues -- 0.33334 0.34152 0.34872 0.35275 0.35690 Beta virt. eigenvalues -- 0.35925 0.36280 0.36822 0.37756 0.38221 Beta virt. eigenvalues -- 0.38398 0.38888 0.39470 0.39806 0.39894 Beta virt. eigenvalues -- 0.40420 0.41300 0.42183 0.42392 0.42571 Beta virt. eigenvalues -- 0.42666 0.43297 0.43465 0.44007 0.44715 Beta virt. eigenvalues -- 0.45089 0.45472 0.46313 0.46733 0.47026 Beta virt. eigenvalues -- 0.47103 0.47797 0.48804 0.49133 0.50006 Beta virt. eigenvalues -- 0.50792 0.51499 0.51887 0.52308 0.52890 Beta virt. eigenvalues -- 0.53849 0.53991 0.54566 0.55243 0.55486 Beta virt. eigenvalues -- 0.55698 0.56424 0.57296 0.57411 0.57746 Beta virt. eigenvalues -- 0.58117 0.58753 0.60025 0.60865 0.61151 Beta virt. eigenvalues -- 0.62298 0.62531 0.63259 0.63624 0.64183 Beta virt. eigenvalues -- 0.64794 0.65871 0.66444 0.67756 0.68463 Beta virt. eigenvalues -- 0.69313 0.70567 0.72005 0.72342 0.73273 Beta virt. eigenvalues -- 0.73627 0.74380 0.75070 0.75516 0.75818 Beta virt. eigenvalues -- 0.77054 0.77375 0.78638 0.79062 0.80031 Beta virt. eigenvalues -- 0.80635 0.81476 0.81915 0.82088 0.82717 Beta virt. eigenvalues -- 0.83397 0.84154 0.84523 0.85460 0.86353 Beta virt. eigenvalues -- 0.87261 0.87594 0.88178 0.88546 0.89485 Beta virt. eigenvalues -- 0.90416 0.90568 0.91051 0.91479 0.92070 Beta virt. eigenvalues -- 0.92525 0.93778 0.94057 0.94202 0.94969 Beta virt. eigenvalues -- 0.95770 0.96499 0.96870 0.98333 0.98882 Beta virt. eigenvalues -- 0.99575 1.00081 1.00553 1.01030 1.01756 Beta virt. eigenvalues -- 1.02379 1.03292 1.03787 1.04162 1.04766 Beta virt. eigenvalues -- 1.05445 1.05829 1.06851 1.08176 1.08575 Beta virt. eigenvalues -- 1.09040 1.09394 1.10138 1.11062 1.12001 Beta virt. eigenvalues -- 1.12506 1.13134 1.13791 1.14189 1.15796 Beta virt. eigenvalues -- 1.16130 1.16797 1.17045 1.17968 1.18135 Beta virt. eigenvalues -- 1.18653 1.19862 1.20179 1.21115 1.21568 Beta virt. eigenvalues -- 1.22384 1.23658 1.24607 1.25047 1.27058 Beta virt. eigenvalues -- 1.27951 1.28469 1.28926 1.29667 1.30345 Beta virt. eigenvalues -- 1.31206 1.31709 1.33132 1.33361 1.33635 Beta virt. eigenvalues -- 1.35122 1.35691 1.36150 1.37688 1.38841 Beta virt. eigenvalues -- 1.39624 1.40497 1.41467 1.42588 1.43242 Beta virt. eigenvalues -- 1.43377 1.44152 1.45449 1.46278 1.46848 Beta virt. eigenvalues -- 1.48162 1.48855 1.49716 1.49812 1.50229 Beta virt. eigenvalues -- 1.51191 1.51687 1.52878 1.54129 1.54272 Beta virt. eigenvalues -- 1.54479 1.55121 1.56048 1.57029 1.57092 Beta virt. eigenvalues -- 1.58224 1.58921 1.59446 1.60143 1.61706 Beta virt. eigenvalues -- 1.61798 1.62478 1.62959 1.63489 1.64328 Beta virt. eigenvalues -- 1.64615 1.65685 1.67465 1.68435 1.69028 Beta virt. eigenvalues -- 1.70137 1.70815 1.71078 1.71792 1.72480 Beta virt. eigenvalues -- 1.72681 1.73576 1.74452 1.75197 1.76035 Beta virt. eigenvalues -- 1.77193 1.78442 1.78715 1.79316 1.79922 Beta virt. eigenvalues -- 1.81345 1.82359 1.82532 1.84105 1.84766 Beta virt. eigenvalues -- 1.85354 1.86811 1.87317 1.88743 1.89281 Beta virt. eigenvalues -- 1.89919 1.90285 1.92237 1.92801 1.94161 Beta virt. eigenvalues -- 1.96332 1.96953 1.98318 1.99281 2.00733 Beta virt. eigenvalues -- 2.01057 2.02059 2.03212 2.04627 2.05419 Beta virt. eigenvalues -- 2.08327 2.09095 2.09984 2.10933 2.10995 Beta virt. eigenvalues -- 2.11595 2.12920 2.13625 2.14535 2.15190 Beta virt. eigenvalues -- 2.15942 2.16324 2.18359 2.18993 2.20701 Beta virt. eigenvalues -- 2.21533 2.23185 2.24315 2.25251 2.25786 Beta virt. eigenvalues -- 2.28693 2.28922 2.31029 2.31779 2.32015 Beta virt. eigenvalues -- 2.33993 2.34333 2.36188 2.38346 2.39094 Beta virt. eigenvalues -- 2.40108 2.41562 2.42328 2.43992 2.45022 Beta virt. eigenvalues -- 2.46296 2.48009 2.49653 2.51711 2.53031 Beta virt. eigenvalues -- 2.55007 2.56155 2.58456 2.59094 2.60807 Beta virt. eigenvalues -- 2.62347 2.63910 2.65194 2.66344 2.67674 Beta virt. eigenvalues -- 2.68649 2.69415 2.72433 2.75120 2.76236 Beta virt. eigenvalues -- 2.77653 2.80426 2.81411 2.83014 2.84975 Beta virt. eigenvalues -- 2.86018 2.87863 2.89082 2.90300 2.92434 Beta virt. eigenvalues -- 2.93838 2.97240 2.98115 2.99308 2.99591 Beta virt. eigenvalues -- 3.01874 3.04527 3.05525 3.08765 3.12912 Beta virt. eigenvalues -- 3.13645 3.15680 3.17222 3.20193 3.20976 Beta virt. eigenvalues -- 3.21344 3.23533 3.26497 3.28344 3.29140 Beta virt. eigenvalues -- 3.30444 3.30886 3.31422 3.34148 3.36562 Beta virt. eigenvalues -- 3.37521 3.38846 3.39380 3.41386 3.43490 Beta virt. eigenvalues -- 3.43737 3.45212 3.46133 3.47508 3.49423 Beta virt. eigenvalues -- 3.50478 3.50926 3.52659 3.53068 3.54425 Beta virt. eigenvalues -- 3.55599 3.56597 3.57287 3.59013 3.61125 Beta virt. eigenvalues -- 3.62220 3.63995 3.65334 3.66130 3.67555 Beta virt. eigenvalues -- 3.68421 3.69501 3.70995 3.72162 3.73361 Beta virt. eigenvalues -- 3.74295 3.76187 3.77908 3.79769 3.80027 Beta virt. eigenvalues -- 3.81358 3.82307 3.83764 3.86033 3.88195 Beta virt. eigenvalues -- 3.89502 3.92403 3.93210 3.95101 3.95702 Beta virt. eigenvalues -- 3.96240 3.97430 3.98539 3.99414 4.00180 Beta virt. eigenvalues -- 4.01916 4.03314 4.04968 4.05922 4.06669 Beta virt. eigenvalues -- 4.07938 4.09093 4.10281 4.11295 4.11994 Beta virt. eigenvalues -- 4.13102 4.14062 4.16615 4.18272 4.18528 Beta virt. eigenvalues -- 4.19982 4.22029 4.22741 4.25510 4.26485 Beta virt. eigenvalues -- 4.27332 4.29103 4.29844 4.31420 4.32381 Beta virt. eigenvalues -- 4.34703 4.34935 4.37212 4.39314 4.42013 Beta virt. eigenvalues -- 4.42309 4.42892 4.44256 4.46590 4.49835 Beta virt. eigenvalues -- 4.50351 4.52157 4.54253 4.55193 4.57144 Beta virt. eigenvalues -- 4.58292 4.59425 4.61768 4.62992 4.64383 Beta virt. eigenvalues -- 4.66456 4.66995 4.68341 4.69717 4.69844 Beta virt. eigenvalues -- 4.72028 4.73438 4.75983 4.76954 4.77935 Beta virt. eigenvalues -- 4.80669 4.82486 4.84293 4.85754 4.88438 Beta virt. eigenvalues -- 4.90443 4.92792 4.94818 4.95622 4.96649 Beta virt. eigenvalues -- 4.97628 4.98917 4.99725 5.01300 5.02585 Beta virt. eigenvalues -- 5.04661 5.06607 5.07870 5.09134 5.10749 Beta virt. eigenvalues -- 5.13358 5.14204 5.15392 5.17227 5.17404 Beta virt. eigenvalues -- 5.19559 5.20259 5.22345 5.23653 5.25939 Beta virt. eigenvalues -- 5.27625 5.29806 5.31030 5.31806 5.34597 Beta virt. eigenvalues -- 5.36445 5.38750 5.39822 5.41368 5.45425 Beta virt. eigenvalues -- 5.47821 5.48878 5.52342 5.53902 5.56327 Beta virt. eigenvalues -- 5.58730 5.59589 5.62458 5.64804 5.66870 Beta virt. eigenvalues -- 5.69960 5.73082 5.76528 5.80915 5.81793 Beta virt. eigenvalues -- 5.87522 5.92324 5.93687 5.95931 5.96570 Beta virt. eigenvalues -- 5.98128 6.01744 6.03756 6.07426 6.14603 Beta virt. eigenvalues -- 6.17546 6.23873 6.27222 6.29847 6.33485 Beta virt. eigenvalues -- 6.37014 6.40480 6.42078 6.46269 6.47838 Beta virt. eigenvalues -- 6.50305 6.52651 6.53826 6.55910 6.56510 Beta virt. eigenvalues -- 6.61749 6.62904 6.65172 6.66602 6.69494 Beta virt. eigenvalues -- 6.72747 6.75625 6.77202 6.81501 6.85138 Beta virt. eigenvalues -- 6.86645 6.91902 6.95192 6.97189 6.98539 Beta virt. eigenvalues -- 7.01629 7.05194 7.05987 7.08524 7.09800 Beta virt. eigenvalues -- 7.12339 7.12897 7.16042 7.19944 7.21762 Beta virt. eigenvalues -- 7.25563 7.27861 7.34346 7.39189 7.42942 Beta virt. eigenvalues -- 7.48488 7.57399 7.63568 7.67303 7.71445 Beta virt. eigenvalues -- 7.85558 7.88080 7.98643 8.09217 8.23439 Beta virt. eigenvalues -- 8.33192 8.47169 14.51755 15.11726 15.24038 Beta virt. eigenvalues -- 15.65549 17.21408 17.65937 18.29459 18.52622 Beta virt. eigenvalues -- 19.20191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.419021 0.336680 0.325003 0.566971 -0.392227 -0.197793 2 H 0.336680 0.406293 -0.018152 -0.008289 -0.012071 0.002365 3 H 0.325003 -0.018152 0.364451 -0.022955 0.024803 0.010737 4 H 0.566971 -0.008289 -0.022955 0.479244 -0.129647 -0.059923 5 C -0.392227 -0.012071 0.024803 -0.129647 5.862677 0.400702 6 H -0.197793 0.002365 0.010737 -0.059923 0.400702 0.600528 7 C -0.013749 -0.045635 0.017057 -0.003898 -0.206489 -0.063917 8 H 0.003079 0.009549 -0.006765 -0.003115 0.022981 0.004848 9 C -0.040093 0.002374 0.005707 -0.004773 0.066544 0.010820 10 H 0.007527 -0.000412 0.001211 -0.000775 -0.049372 -0.016749 11 H -0.002127 -0.001329 0.000237 -0.000235 0.024042 0.009446 12 C -0.013455 0.000998 -0.001822 -0.001395 -0.015227 0.008006 13 H 0.000864 -0.000061 0.000323 -0.000170 -0.012363 -0.005536 14 H -0.000969 0.000077 -0.000078 -0.000165 -0.000093 -0.000640 15 H 0.000277 0.000214 -0.000595 0.000860 0.011280 0.007087 16 O 0.058280 0.013995 -0.007377 0.017120 -0.220393 -0.077710 17 O -0.009388 -0.003746 0.000842 0.000546 -0.077875 0.010201 18 H 0.000160 0.003026 0.000246 -0.000315 -0.014075 -0.000596 19 O 0.066311 0.022530 -0.013885 0.010312 0.083675 0.001700 20 O -0.028845 -0.032553 0.018808 -0.005402 0.038090 0.005859 7 8 9 10 11 12 1 C -0.013749 0.003079 -0.040093 0.007527 -0.002127 -0.013455 2 H -0.045635 0.009549 0.002374 -0.000412 -0.001329 0.000998 3 H 0.017057 -0.006765 0.005707 0.001211 0.000237 -0.001822 4 H -0.003898 -0.003115 -0.004773 -0.000775 -0.000235 -0.001395 5 C -0.206489 0.022981 0.066544 -0.049372 0.024042 -0.015227 6 H -0.063917 0.004848 0.010820 -0.016749 0.009446 0.008006 7 C 6.319874 0.147028 -0.285524 0.096396 -0.309746 0.042832 8 H 0.147028 0.564945 -0.127202 -0.007640 -0.005387 0.024282 9 C -0.285524 -0.127202 6.554064 0.177225 0.403965 -0.080875 10 H 0.096396 -0.007640 0.177225 0.480264 -0.123544 -0.021452 11 H -0.309746 -0.005387 0.403965 -0.123544 0.805085 -0.096342 12 C 0.042832 0.024282 -0.080875 -0.021452 -0.096342 5.901353 13 H 0.025799 -0.009218 -0.012476 0.008629 -0.021190 0.397559 14 H 0.008998 0.002694 -0.013076 0.005904 -0.031457 0.451417 15 H -0.020453 -0.005921 0.001626 -0.028151 0.020841 0.318212 16 O 0.065876 0.006732 0.085665 0.044632 0.016646 0.002864 17 O 0.145874 -0.010740 -0.305049 0.009540 -0.040849 0.024558 18 H 0.004930 0.013502 0.007518 0.000593 -0.003997 0.000941 19 O -0.324603 -0.043347 -0.015286 -0.013245 0.071686 0.000070 20 O -0.084218 0.000999 -0.002868 -0.002397 0.000892 -0.000760 13 14 15 16 17 18 1 C 0.000864 -0.000969 0.000277 0.058280 -0.009388 0.000160 2 H -0.000061 0.000077 0.000214 0.013995 -0.003746 0.003026 3 H 0.000323 -0.000078 -0.000595 -0.007377 0.000842 0.000246 4 H -0.000170 -0.000165 0.000860 0.017120 0.000546 -0.000315 5 C -0.012363 -0.000093 0.011280 -0.220393 -0.077875 -0.014075 6 H -0.005536 -0.000640 0.007087 -0.077710 0.010201 -0.000596 7 C 0.025799 0.008998 -0.020453 0.065876 0.145874 0.004930 8 H -0.009218 0.002694 -0.005921 0.006732 -0.010740 0.013502 9 C -0.012476 -0.013076 0.001626 0.085665 -0.305049 0.007518 10 H 0.008629 0.005904 -0.028151 0.044632 0.009540 0.000593 11 H -0.021190 -0.031457 0.020841 0.016646 -0.040849 -0.003997 12 C 0.397559 0.451417 0.318212 0.002864 0.024558 0.000941 13 H 0.376222 0.016992 -0.022638 0.000980 -0.000395 -0.000132 14 H 0.016992 0.370126 -0.011919 -0.000980 0.000951 0.000044 15 H -0.022638 -0.011919 0.399721 -0.005745 0.023513 0.000168 16 O 0.000980 -0.000980 -0.005745 8.796917 -0.294627 0.000215 17 O -0.000395 0.000951 0.023513 -0.294627 9.065811 -0.000048 18 H -0.000132 0.000044 0.000168 0.000215 -0.000048 0.764315 19 O -0.002007 0.000261 -0.002556 -0.030959 0.006757 0.010562 20 O -0.001256 0.000006 0.000117 0.003054 -0.000030 0.089531 19 20 1 C 0.066311 -0.028845 2 H 0.022530 -0.032553 3 H -0.013885 0.018808 4 H 0.010312 -0.005402 5 C 0.083675 0.038090 6 H 0.001700 0.005859 7 C -0.324603 -0.084218 8 H -0.043347 0.000999 9 C -0.015286 -0.002868 10 H -0.013245 -0.002397 11 H 0.071686 0.000892 12 C 0.000070 -0.000760 13 H -0.002007 -0.001256 14 H 0.000261 0.000006 15 H -0.002556 0.000117 16 O -0.030959 0.003054 17 O 0.006757 -0.000030 18 H 0.010562 0.089531 19 O 8.862809 -0.191010 20 O -0.191010 8.470455 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.024136 -0.000371 -0.005918 0.009151 -0.043409 -0.001018 2 H -0.000371 -0.000357 0.000823 0.000319 -0.002669 0.000005 3 H -0.005918 0.000823 0.000725 -0.002049 0.009713 -0.000033 4 H 0.009151 0.000319 -0.002049 0.004338 -0.018128 -0.000260 5 C -0.043409 -0.002669 0.009713 -0.018128 0.143177 -0.006340 6 H -0.001018 0.000005 -0.000033 -0.000260 -0.006340 0.002989 7 C 0.024204 0.003481 -0.005142 0.005567 -0.063129 0.008538 8 H -0.002517 -0.000335 0.001093 -0.000092 0.001358 -0.001792 9 C -0.018678 -0.002381 0.002105 -0.002790 0.073939 -0.007575 10 H 0.000445 0.000039 -0.000452 0.000352 -0.008048 0.000782 11 H -0.001356 -0.000145 0.000143 -0.000174 0.004463 -0.000246 12 C 0.000388 0.000081 0.000095 0.000063 -0.003219 0.000248 13 H -0.000092 0.000019 -0.000043 0.000012 0.000030 0.000299 14 H 0.000098 0.000008 0.000019 -0.000010 -0.000314 -0.000056 15 H -0.000136 -0.000041 0.000056 -0.000061 0.000382 -0.000190 16 O 0.004548 -0.000363 -0.000422 0.004296 -0.019509 -0.002403 17 O 0.008732 0.001131 -0.000438 0.000217 -0.018289 0.003909 18 H -0.000223 0.000024 0.000038 -0.000008 0.000745 0.000021 19 O -0.000230 -0.000216 0.000302 -0.000087 -0.001477 -0.000262 20 O 0.002240 0.000125 -0.000662 0.000345 -0.003183 0.000159 7 8 9 10 11 12 1 C 0.024204 -0.002517 -0.018678 0.000445 -0.001356 0.000388 2 H 0.003481 -0.000335 -0.002381 0.000039 -0.000145 0.000081 3 H -0.005142 0.001093 0.002105 -0.000452 0.000143 0.000095 4 H 0.005567 -0.000092 -0.002790 0.000352 -0.000174 0.000063 5 C -0.063129 0.001358 0.073939 -0.008048 0.004463 -0.003219 6 H 0.008538 -0.001792 -0.007575 0.000782 -0.000246 0.000248 7 C 0.049834 0.009046 -0.157222 0.010557 -0.008353 0.015642 8 H 0.009046 0.025678 -0.001982 -0.002926 0.002090 0.001869 9 C -0.157222 -0.001982 0.868139 -0.016746 0.051594 -0.029402 10 H 0.010557 -0.002926 -0.016746 -0.111304 0.010208 0.002793 11 H -0.008353 0.002090 0.051594 0.010208 -0.052106 0.003570 12 C 0.015642 0.001869 -0.029402 0.002793 0.003570 -0.005789 13 H 0.000992 0.000696 -0.004961 -0.001572 0.001173 0.009560 14 H 0.001541 0.000065 -0.008868 0.002905 0.000551 0.003150 15 H -0.000073 -0.000062 0.003128 0.001816 -0.000709 -0.000613 16 O -0.018836 0.001270 0.044128 -0.005839 0.003144 0.000554 17 O 0.060560 -0.000459 -0.171133 -0.007563 -0.011335 0.001284 18 H -0.001075 0.000377 0.000173 -0.000035 -0.000027 0.000089 19 O 0.004826 -0.001306 0.000996 0.000076 0.001755 -0.001233 20 O 0.002519 -0.002710 -0.001044 0.000553 -0.000302 -0.000159 13 14 15 16 17 18 1 C -0.000092 0.000098 -0.000136 0.004548 0.008732 -0.000223 2 H 0.000019 0.000008 -0.000041 -0.000363 0.001131 0.000024 3 H -0.000043 0.000019 0.000056 -0.000422 -0.000438 0.000038 4 H 0.000012 -0.000010 -0.000061 0.004296 0.000217 -0.000008 5 C 0.000030 -0.000314 0.000382 -0.019509 -0.018289 0.000745 6 H 0.000299 -0.000056 -0.000190 -0.002403 0.003909 0.000021 7 C 0.000992 0.001541 -0.000073 -0.018836 0.060560 -0.001075 8 H 0.000696 0.000065 -0.000062 0.001270 -0.000459 0.000377 9 C -0.004961 -0.008868 0.003128 0.044128 -0.171133 0.000173 10 H -0.001572 0.002905 0.001816 -0.005839 -0.007563 -0.000035 11 H 0.001173 0.000551 -0.000709 0.003144 -0.011335 -0.000027 12 C 0.009560 0.003150 -0.000613 0.000554 0.001284 0.000089 13 H 0.007550 0.001412 0.001310 -0.000291 0.000993 -0.000012 14 H 0.001412 0.000370 0.000314 -0.000150 0.000921 0.000002 15 H 0.001310 0.000314 0.001413 0.000632 -0.001616 0.000013 16 O -0.000291 -0.000150 0.000632 0.109804 -0.046038 0.000039 17 O 0.000993 0.000921 -0.001616 -0.046038 0.559969 -0.000062 18 H -0.000012 0.000002 0.000013 0.000039 -0.000062 -0.000071 19 O 0.000106 -0.000075 0.000077 0.001280 -0.001170 0.000132 20 O 0.000006 -0.000025 -0.000054 -0.000517 0.000767 -0.000198 19 20 1 C -0.000230 0.002240 2 H -0.000216 0.000125 3 H 0.000302 -0.000662 4 H -0.000087 0.000345 5 C -0.001477 -0.003183 6 H -0.000262 0.000159 7 C 0.004826 0.002519 8 H -0.001306 -0.002710 9 C 0.000996 -0.001044 10 H 0.000076 0.000553 11 H 0.001755 -0.000302 12 C -0.001233 -0.000159 13 H 0.000106 0.000006 14 H -0.000075 -0.000025 15 H 0.000077 -0.000054 16 O 0.001280 -0.000517 17 O -0.001170 0.000767 18 H 0.000132 -0.000198 19 O -0.000077 -0.000432 20 O -0.000432 0.003103 Mulliken charges and spin densities: 1 2 1 C -1.085528 -0.000008 2 H 0.324147 -0.000823 3 H 0.302204 -0.000047 4 H 0.166004 0.000999 5 C 0.595037 0.046095 6 H 0.350564 -0.003227 7 C 0.483569 -0.056521 8 H 0.418695 0.029359 9 C -0.428285 0.621420 10 H 0.431817 -0.123957 11 H 0.283362 0.003936 12 C -0.941765 -0.001026 13 H 0.260074 0.017188 14 H 0.201906 0.001860 15 H 0.314063 0.005589 16 O -0.475185 0.075326 17 O -0.545845 0.380380 18 H 0.123411 -0.000058 19 O -0.499775 0.002984 20 O -0.278470 0.000531 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.293172 0.000122 5 C 0.945601 0.042868 7 C 0.902264 -0.027163 9 C -0.144923 0.625356 12 C -0.165723 0.023611 16 O -0.475185 0.075326 17 O -0.114028 0.256423 19 O -0.499775 0.002984 20 O -0.155060 0.000473 APT charges: 1 1 C 0.028175 2 H 0.027427 3 H 0.006929 4 H -0.000852 5 C 0.388495 6 H -0.046863 7 C 0.239855 8 H -0.005663 9 C 0.270575 10 H -0.165586 11 H -0.012863 12 C -0.011579 13 H -0.017883 14 H 0.003628 15 H 0.009571 16 O -0.414617 17 O 0.046214 18 H 0.250539 19 O -0.291606 20 O -0.303897 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061680 5 C 0.341632 7 C 0.234192 9 C 0.257712 12 C -0.016263 16 O -0.414617 17 O -0.119372 19 O -0.291606 20 O -0.053358 Electronic spatial extent (au): = 1284.5031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1479 Y= -3.5518 Z= 2.5079 Tot= 4.3505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8064 YY= -52.3668 ZZ= -55.7763 XY= -1.6744 XZ= 0.2151 YZ= 3.2591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1767 YY= 1.6164 ZZ= -1.7931 XY= -1.6744 XZ= 0.2151 YZ= 3.2591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6352 YYY= -22.1046 ZZZ= -4.5902 XYY= -20.6409 XXY= -14.9070 XXZ= -2.3452 XZZ= -1.8687 YZZ= -1.4868 YYZ= 0.8763 XYZ= 0.6338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.3030 YYYY= -532.9003 ZZZZ= -218.5146 XXXY= 33.2837 XXXZ= 2.8538 YYYX= 53.6676 YYYZ= 13.8285 ZZZX= -0.0543 ZZZY= 1.2577 XXYY= -202.5262 XXZZ= -174.6829 YYZZ= -131.7964 XXYZ= 9.1505 YYXZ= 8.8731 ZZXY= 5.8551 N-N= 5.154313516548D+02 E-N=-2.197992307042D+03 KE= 4.949785906308D+02 Exact polarizability: 97.472 -5.285 96.760 -2.019 -2.362 72.779 Approx polarizability: 98.360 -0.897 99.817 -3.769 -3.890 83.819 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00071 -0.79810 -0.28478 -0.26622 2 H(1) 0.00004 0.17966 0.06411 0.05993 3 H(1) -0.00019 -0.83949 -0.29955 -0.28002 4 H(1) 0.00020 0.89621 0.31979 0.29894 5 C(13) 0.00056 0.63385 0.22617 0.21143 6 H(1) 0.00033 1.48614 0.53029 0.49572 7 C(13) -0.00140 -1.56992 -0.56018 -0.52367 8 H(1) 0.01454 65.01000 23.19718 21.68500 9 C(13) 0.08063 90.64757 32.34531 30.23678 10 H(1) -0.02439 -109.00300 -38.89498 -36.35949 11 H(1) -0.00234 -10.47569 -3.73799 -3.49431 12 C(13) -0.00909 -10.21380 -3.64454 -3.40696 13 H(1) 0.01559 69.68074 24.86382 23.24299 14 H(1) 0.00217 9.69337 3.45883 3.23336 15 H(1) 0.00359 16.04934 5.72680 5.35348 16 O(17) 0.02071 -12.55699 -4.48065 -4.18856 17 O(17) 0.03245 -19.67006 -7.01877 -6.56123 18 H(1) -0.00004 -0.17720 -0.06323 -0.05911 19 O(17) -0.00159 0.96488 0.34429 0.32185 20 O(17) 0.00087 -0.52710 -0.18808 -0.17582 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004273 -0.002386 -0.001888 2 Atom 0.004340 -0.001691 -0.002649 3 Atom 0.001922 -0.001340 -0.000581 4 Atom 0.001685 -0.000799 -0.000886 5 Atom -0.019985 0.046450 -0.026465 6 Atom -0.004476 -0.002576 0.007052 7 Atom 0.000897 0.016521 -0.017417 8 Atom 0.001600 -0.005222 0.003622 9 Atom -0.250095 0.481776 -0.231680 10 Atom -0.106791 0.211272 -0.104481 11 Atom -0.040729 0.011024 0.029705 12 Atom -0.006922 0.004357 0.002566 13 Atom -0.002718 0.001775 0.000943 14 Atom 0.008748 -0.003040 -0.005707 15 Atom -0.003507 -0.005428 0.008935 16 Atom -0.261985 0.391378 -0.129394 17 Atom -0.890272 1.782343 -0.892071 18 Atom 0.002161 -0.000353 -0.001808 19 Atom 0.011151 -0.010191 -0.000960 20 Atom 0.006650 -0.004813 -0.001837 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001706 -0.003868 0.000374 2 Atom -0.001027 -0.000754 -0.000108 3 Atom -0.000778 -0.002703 0.000302 4 Atom -0.002136 -0.002624 0.001113 5 Atom -0.002191 -0.008428 -0.001690 6 Atom -0.001297 -0.003995 0.002724 7 Atom 0.017887 -0.008801 -0.009841 8 Atom 0.002072 -0.005990 -0.003032 9 Atom 0.285240 -0.108066 -0.312595 10 Atom 0.023301 -0.010264 -0.052353 11 Atom 0.008641 -0.007949 0.025175 12 Atom -0.005627 0.009216 -0.014447 13 Atom -0.001898 0.003904 -0.006801 14 Atom -0.005601 0.005465 -0.002173 15 Atom 0.000680 0.007487 -0.000134 16 Atom -0.014041 -0.020241 0.203836 17 Atom 0.167343 0.021596 0.202251 18 Atom 0.002065 0.000522 0.000294 19 Atom 0.001217 0.004705 -0.001629 20 Atom -0.001599 0.011315 -0.000830 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.521 -0.186 -0.174 0.4595 0.3153 0.8303 1 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 0.0245 0.9300 -0.3667 Bcc 0.0065 0.867 0.310 0.289 0.8878 -0.1889 -0.4196 Baa -0.0028 -1.483 -0.529 -0.495 0.1345 0.2232 0.9655 2 H(1) Bbb -0.0018 -0.963 -0.343 -0.321 0.1312 0.9617 -0.2406 Bcc 0.0046 2.445 0.873 0.816 0.9822 -0.1591 -0.1001 Baa -0.0023 -1.248 -0.445 -0.416 0.5502 0.1825 0.8148 3 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 0.0323 0.9704 -0.2392 Bcc 0.0038 2.017 0.720 0.673 0.8344 -0.1579 -0.5281 Baa -0.0026 -1.369 -0.489 -0.457 0.5920 0.2291 0.7727 4 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 0.2150 0.8791 -0.4253 Bcc 0.0044 2.361 0.843 0.788 0.7768 -0.4179 -0.4712 Baa -0.0323 -4.340 -1.549 -1.448 0.5672 0.0334 0.8229 5 C(13) Bbb -0.0142 -1.906 -0.680 -0.636 0.8230 0.0139 -0.5678 Bcc 0.0465 6.247 2.229 2.084 -0.0304 0.9993 -0.0196 Baa -0.0058 -3.092 -1.103 -1.031 0.9515 0.1619 0.2616 6 H(1) Bbb -0.0033 -1.746 -0.623 -0.583 -0.0842 0.9550 -0.2845 Bcc 0.0091 4.838 1.726 1.614 -0.2959 0.2487 0.9223 Baa -0.0212 -2.850 -1.017 -0.951 0.2882 0.1114 0.9511 7 C(13) Bbb -0.0105 -1.404 -0.501 -0.468 0.7914 -0.5869 -0.1711 Bcc 0.0317 4.254 1.518 1.419 0.5391 0.8020 -0.2573 Baa -0.0062 -3.293 -1.175 -1.098 -0.0508 0.9624 0.2669 8 H(1) Bbb -0.0034 -1.822 -0.650 -0.608 0.7818 -0.1279 0.6103 Bcc 0.0096 5.115 1.825 1.706 -0.6215 -0.2397 0.7459 Baa -0.3496 -46.915 -16.740 -15.649 0.4349 0.1823 0.8818 9 C(13) Bbb -0.3479 -46.688 -16.659 -15.573 0.8467 -0.4160 -0.3316 Bcc 0.6975 93.603 33.400 31.223 0.3064 0.8909 -0.3353 Baa -0.1175 -62.713 -22.377 -20.919 0.5823 0.0874 0.8082 10 H(1) Bbb -0.1040 -55.509 -19.807 -18.516 0.8095 -0.1539 -0.5666 Bcc 0.2216 118.222 42.185 39.435 0.0749 0.9842 -0.1604 Baa -0.0443 -23.653 -8.440 -7.890 0.9557 -0.2317 0.1814 11 H(1) Bbb -0.0029 -1.555 -0.555 -0.519 0.2937 0.7900 -0.5382 Bcc 0.0472 25.208 8.995 8.409 -0.0186 0.5676 0.8231 Baa -0.0136 -1.821 -0.650 -0.607 -0.6504 0.3423 0.6781 12 C(13) Bbb -0.0082 -1.098 -0.392 -0.366 0.6773 0.6654 0.3137 Bcc 0.0218 2.919 1.041 0.974 0.3438 -0.6633 0.6647 Baa -0.0064 -3.410 -1.217 -1.137 -0.5135 0.4755 0.7143 13 H(1) Bbb -0.0031 -1.677 -0.598 -0.559 0.7970 0.5727 0.1917 Bcc 0.0095 5.087 1.815 1.697 0.3179 -0.6678 0.6731 Baa -0.0076 -4.040 -1.441 -1.347 -0.2820 0.1085 0.9533 14 H(1) Bbb -0.0053 -2.816 -1.005 -0.939 0.3697 0.9292 0.0036 Bcc 0.0128 6.856 2.446 2.287 0.8853 -0.3534 0.3021 Baa -0.0073 -3.877 -1.383 -1.293 0.8514 -0.3437 -0.3963 15 H(1) Bbb -0.0052 -2.766 -0.987 -0.922 0.3073 0.9390 -0.1541 Bcc 0.0124 6.642 2.370 2.216 0.4251 0.0094 0.9051 Baa -0.2657 19.228 6.861 6.414 0.9762 -0.0449 0.2121 16 O(17) Bbb -0.1965 14.217 5.073 4.742 -0.2151 -0.3245 0.9211 Bcc 0.4622 -33.446 -11.934 -11.156 -0.0274 0.9448 0.3265 Baa -0.9136 66.106 23.588 22.050 -0.5733 -0.0258 0.8189 17 O(17) Bbb -0.8945 64.725 23.096 21.590 0.8170 -0.0941 0.5690 Bcc 1.8081 -130.831 -46.684 -43.640 0.0623 0.9952 0.0750 Baa -0.0019 -1.001 -0.357 -0.334 -0.0997 -0.0564 0.9934 18 H(1) Bbb -0.0015 -0.808 -0.288 -0.269 -0.4900 0.8717 0.0003 Bcc 0.0034 1.809 0.646 0.603 0.8660 0.4868 0.1145 Baa -0.0107 0.772 0.275 0.258 -0.0998 0.9723 0.2114 19 O(17) Bbb -0.0021 0.153 0.055 0.051 -0.3062 -0.2322 0.9232 Bcc 0.0128 -0.925 -0.330 -0.308 0.9467 0.0274 0.3209 Baa -0.0097 0.701 0.250 0.234 -0.5718 -0.0481 0.8190 20 O(17) Bbb -0.0050 0.359 0.128 0.120 0.0476 0.9946 0.0917 Bcc 0.0147 -1.060 -0.378 -0.354 0.8190 -0.0914 0.5665 --------------------------------------------------------------------------------- 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 ----1860.5697 -13.4834 -9.5588 -3.8996 -0.0008 0.0008 Low frequencies --- 0.0009 65.1033 113.7685 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7119875 10.5800010 58.6010870 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 -- -1860.5695 65.0923 113.7336 Red. masses -- 1.1090 4.1985 5.0774 Frc consts -- 2.2618 0.0105 0.0387 IR Inten -- 784.5909 1.0810 2.3797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 -0.03 0.22 -0.08 -0.04 -0.07 2 1 0.00 0.00 0.00 -0.01 0.04 0.28 -0.06 -0.05 -0.08 3 1 0.00 0.00 0.00 0.16 -0.07 0.23 -0.10 -0.02 -0.07 4 1 0.01 0.00 0.00 0.15 -0.05 0.28 -0.08 -0.03 -0.09 5 6 0.00 0.00 -0.01 0.04 -0.06 0.05 -0.07 -0.03 -0.03 6 1 -0.01 0.00 0.01 0.13 -0.07 -0.03 -0.09 0.03 -0.02 7 6 0.00 0.01 0.00 0.00 -0.06 0.02 0.06 -0.04 0.06 8 1 0.01 -0.01 0.00 -0.06 -0.08 -0.01 0.15 0.00 0.11 9 6 -0.02 -0.06 0.03 0.01 -0.06 0.07 0.06 0.05 0.01 10 1 0.06 0.98 -0.13 -0.08 -0.09 -0.10 0.04 0.09 0.11 11 1 0.04 0.09 -0.07 0.05 -0.20 0.16 0.05 0.18 -0.09 12 6 0.00 0.01 -0.01 0.03 0.17 0.12 0.09 -0.11 -0.08 13 1 -0.01 0.00 -0.01 0.09 0.24 0.28 0.15 -0.22 -0.28 14 1 0.00 0.00 0.00 0.03 0.15 0.13 0.09 0.03 -0.11 15 1 0.00 0.00 0.00 0.00 0.30 -0.01 0.06 -0.28 0.08 16 8 -0.03 0.01 0.01 -0.08 -0.07 -0.01 -0.07 -0.05 -0.04 17 8 0.03 -0.04 0.00 -0.09 -0.09 -0.17 -0.05 0.08 0.07 18 1 0.00 0.00 0.00 -0.13 0.17 -0.19 -0.24 0.27 0.40 19 8 0.00 0.00 0.00 0.06 0.00 -0.06 0.12 -0.25 0.09 20 8 0.00 0.00 0.00 -0.04 0.16 -0.19 -0.06 0.34 -0.03 4 5 6 A A A Frequencies -- 144.7918 185.5162 210.6971 Red. masses -- 2.8696 1.1718 1.6104 Frc consts -- 0.0354 0.0238 0.0421 IR Inten -- 1.1938 0.1229 33.2073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.11 0.03 0.01 0.00 0.05 0.06 0.07 2 1 0.06 0.04 -0.19 0.03 0.07 -0.01 0.04 0.37 0.02 3 1 -0.15 -0.04 -0.18 0.00 -0.03 -0.03 -0.02 -0.11 -0.09 4 1 -0.02 -0.03 -0.07 0.06 -0.01 0.06 0.17 -0.01 0.35 5 6 -0.01 -0.05 0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.04 6 1 -0.09 -0.10 0.09 0.02 -0.05 -0.01 0.04 -0.08 -0.05 7 6 -0.03 -0.05 -0.02 -0.01 -0.02 -0.03 -0.01 -0.01 -0.06 8 1 0.00 -0.05 -0.01 0.00 -0.02 -0.03 0.03 0.02 -0.03 9 6 -0.04 -0.05 -0.06 0.00 0.00 -0.02 0.00 0.03 -0.03 10 1 -0.05 -0.09 -0.13 0.00 -0.01 -0.02 0.02 0.04 0.00 11 1 -0.06 -0.19 0.03 0.05 -0.01 -0.01 0.04 0.04 -0.04 12 6 0.09 0.23 -0.09 -0.03 0.06 0.02 -0.07 0.02 0.03 13 1 0.15 0.37 0.22 0.29 -0.19 -0.34 -0.21 0.10 0.13 14 1 0.02 0.10 -0.21 0.07 0.61 0.16 -0.06 -0.15 0.08 15 1 0.20 0.46 -0.32 -0.45 -0.19 0.28 -0.01 0.10 -0.05 16 8 0.08 0.01 0.10 0.02 0.00 0.00 0.01 0.04 -0.01 17 8 0.07 -0.09 0.11 0.03 -0.01 0.01 0.02 0.05 0.02 18 1 -0.12 0.05 0.09 -0.04 0.00 0.03 0.24 -0.19 0.65 19 8 -0.06 -0.05 0.01 -0.03 -0.02 -0.01 -0.01 -0.12 -0.02 20 8 -0.07 0.05 0.03 -0.02 0.00 0.03 -0.02 -0.04 -0.03 7 8 9 A A A Frequencies -- 221.1151 228.5038 245.3011 Red. masses -- 2.1757 1.2093 1.8687 Frc consts -- 0.0627 0.0372 0.0663 IR Inten -- 31.5632 16.6490 28.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.00 0.07 -0.02 -0.05 -0.13 -0.07 2 1 0.03 0.03 -0.04 0.14 0.52 -0.20 0.13 0.07 -0.24 3 1 0.00 -0.27 -0.11 -0.24 -0.23 -0.34 -0.19 -0.37 -0.31 4 1 -0.01 -0.16 0.19 0.08 -0.04 0.42 -0.15 -0.20 0.20 5 6 0.02 -0.05 -0.05 -0.01 0.01 0.02 0.02 -0.01 0.04 6 1 0.02 -0.07 -0.05 -0.01 0.01 0.02 -0.03 0.02 0.07 7 6 0.04 -0.03 -0.10 -0.01 0.00 0.04 0.04 0.02 0.01 8 1 0.07 -0.04 -0.10 -0.02 0.02 0.05 0.01 -0.01 -0.02 9 6 0.05 0.02 -0.06 -0.01 0.00 0.03 0.02 -0.03 0.01 10 1 0.06 0.07 0.00 -0.02 -0.01 0.01 -0.02 -0.03 -0.04 11 1 0.15 0.03 -0.07 -0.04 0.01 0.03 0.01 -0.06 0.03 12 6 -0.10 0.01 0.09 0.04 -0.02 -0.03 0.00 -0.03 0.03 13 1 -0.32 0.12 0.21 0.09 -0.05 -0.06 0.00 -0.05 -0.01 14 1 -0.06 -0.21 0.22 0.02 0.01 -0.09 0.02 0.01 0.07 15 1 -0.08 0.13 -0.02 0.08 -0.05 0.00 -0.05 -0.05 0.06 16 8 0.00 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.04 17 8 0.01 0.06 0.01 -0.02 -0.01 -0.03 -0.03 -0.03 -0.09 18 1 -0.38 0.23 -0.48 -0.16 0.06 -0.42 0.33 -0.07 0.58 19 8 -0.02 -0.02 -0.03 0.03 -0.02 0.03 -0.01 0.13 -0.01 20 8 0.03 0.07 0.16 0.01 -0.04 -0.01 0.02 0.07 0.02 10 11 12 A A A Frequencies -- 289.9101 336.4369 381.7009 Red. masses -- 6.3290 3.1245 4.8613 Frc consts -- 0.3134 0.2084 0.4173 IR Inten -- 3.9340 0.2906 6.7579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 0.01 0.21 -0.08 0.15 -0.03 -0.12 2 1 0.06 -0.32 -0.08 0.07 0.25 -0.13 0.34 -0.11 -0.25 3 1 0.01 0.16 0.05 -0.25 0.50 0.00 -0.07 0.10 -0.14 4 1 -0.13 0.05 -0.35 0.31 0.26 -0.31 0.15 0.01 -0.28 5 6 0.04 0.03 0.08 -0.05 -0.12 0.08 0.14 -0.11 0.11 6 1 -0.05 -0.14 0.22 -0.06 -0.17 0.11 0.15 -0.09 0.08 7 6 0.00 0.01 0.01 0.03 -0.09 -0.07 0.00 -0.10 0.08 8 1 0.05 0.07 0.06 0.03 -0.22 -0.15 0.08 -0.18 0.05 9 6 -0.03 -0.01 -0.03 0.06 -0.02 -0.05 0.06 0.14 0.01 10 1 -0.14 -0.04 -0.16 -0.02 0.02 -0.03 0.15 0.21 0.15 11 1 -0.07 -0.08 0.02 0.12 -0.01 -0.05 0.18 0.34 -0.13 12 6 -0.11 -0.04 0.02 0.00 -0.01 0.02 0.02 0.02 0.03 13 1 -0.19 -0.05 -0.04 -0.06 0.01 0.03 -0.10 0.05 0.04 14 1 -0.07 -0.05 0.13 0.02 -0.05 0.09 0.02 -0.09 0.04 15 1 -0.17 -0.07 0.06 -0.04 0.00 0.00 0.10 0.01 0.04 16 8 0.07 0.32 0.29 -0.09 -0.08 0.11 0.00 -0.14 0.04 17 8 -0.01 -0.02 -0.29 -0.11 -0.01 -0.01 0.02 0.22 -0.09 18 1 -0.22 0.03 -0.25 0.09 0.03 0.12 -0.08 -0.08 -0.06 19 8 0.08 -0.22 0.05 0.03 0.03 -0.10 -0.13 0.04 0.09 20 8 -0.01 -0.03 -0.04 0.12 0.03 0.09 -0.22 -0.06 -0.09 13 14 15 A A A Frequencies -- 411.3310 515.2046 553.9833 Red. masses -- 4.1756 4.5104 3.7273 Frc consts -- 0.4162 0.7054 0.6740 IR Inten -- 2.7329 3.0467 3.6134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.17 0.01 0.09 -0.17 0.08 0.07 2 1 -0.12 0.03 0.09 -0.27 0.02 0.16 -0.25 0.14 0.12 3 1 0.08 0.02 0.06 -0.08 -0.02 0.12 -0.13 0.09 0.10 4 1 0.05 0.00 0.02 -0.16 0.00 0.14 -0.10 0.07 0.10 5 6 -0.04 -0.02 -0.10 -0.12 -0.06 0.06 -0.09 0.04 0.03 6 1 -0.04 -0.15 -0.07 -0.21 -0.15 0.16 -0.17 0.14 0.07 7 6 -0.05 -0.04 -0.13 -0.11 0.00 0.00 0.15 0.03 -0.03 8 1 -0.21 0.04 -0.12 -0.13 -0.13 -0.09 0.40 -0.05 -0.03 9 6 0.11 -0.07 0.17 -0.04 0.26 0.10 0.24 0.02 -0.18 10 1 0.01 -0.02 0.20 0.16 0.04 0.11 0.10 0.00 -0.18 11 1 0.24 -0.04 0.15 0.06 0.50 -0.07 0.28 0.00 -0.17 12 6 0.27 -0.09 0.11 -0.01 0.04 -0.03 0.07 -0.02 0.05 13 1 0.40 -0.13 0.10 -0.08 -0.01 -0.15 -0.17 0.02 0.02 14 1 0.17 -0.06 -0.12 -0.08 -0.05 -0.19 0.20 -0.11 0.37 15 1 0.45 -0.12 0.13 0.22 -0.08 0.08 -0.14 0.00 0.04 16 8 0.00 0.16 0.02 0.14 -0.14 0.03 0.02 0.00 0.00 17 8 -0.01 0.05 -0.04 0.18 -0.05 -0.17 0.03 -0.12 -0.02 18 1 -0.12 -0.01 0.10 -0.02 0.03 0.07 -0.03 -0.05 -0.09 19 8 -0.15 -0.01 -0.13 0.00 -0.03 -0.09 -0.05 0.04 0.10 20 8 -0.10 -0.01 0.06 0.06 0.02 0.05 -0.15 -0.04 -0.05 16 17 18 A A A Frequencies -- 640.1225 704.9686 763.7704 Red. masses -- 4.2887 3.4260 1.3160 Frc consts -- 1.0354 1.0032 0.4523 IR Inten -- 7.7220 11.8182 2.6338 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 -0.05 -0.04 0.05 0.05 -0.02 0.02 0.01 2 1 0.30 -0.13 -0.14 0.32 -0.25 -0.17 0.03 -0.04 -0.01 3 1 0.10 -0.07 -0.10 -0.16 -0.09 -0.10 0.00 -0.04 -0.02 4 1 0.04 -0.04 -0.09 -0.53 0.07 -0.03 -0.15 0.02 0.02 5 6 0.07 0.05 0.01 0.10 0.22 0.22 0.02 0.07 0.02 6 1 0.17 0.00 -0.06 0.21 0.23 0.13 0.05 0.11 -0.02 7 6 -0.01 0.12 -0.07 0.00 0.11 -0.10 -0.01 -0.11 0.03 8 1 0.02 0.12 -0.07 -0.05 0.03 -0.16 -0.07 -0.10 0.02 9 6 0.05 0.26 0.06 0.01 -0.07 -0.03 -0.01 -0.06 -0.01 10 1 -0.09 -0.03 0.01 0.08 0.03 -0.07 -0.01 -0.07 0.41 11 1 0.22 0.53 -0.13 -0.05 -0.26 0.10 0.21 0.57 -0.44 12 6 0.02 0.03 0.01 0.03 -0.02 0.02 -0.01 -0.02 -0.01 13 1 -0.18 -0.02 -0.20 0.10 -0.02 0.06 0.16 0.07 0.23 14 1 -0.02 -0.11 -0.05 0.03 0.02 0.00 0.02 0.12 0.04 15 1 0.20 -0.14 0.17 0.01 0.01 -0.01 -0.15 0.16 -0.17 16 8 -0.07 0.03 0.02 0.00 -0.13 -0.01 0.00 0.04 -0.02 17 8 -0.13 -0.29 0.09 0.00 0.06 0.00 -0.01 -0.03 -0.01 18 1 -0.07 -0.01 0.01 -0.14 0.00 0.06 0.01 0.00 0.01 19 8 -0.02 -0.05 -0.05 -0.03 -0.12 -0.14 0.00 0.01 -0.01 20 8 -0.04 -0.01 0.01 -0.03 -0.01 0.03 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 847.2952 914.0961 951.6643 Red. masses -- 2.3564 1.8621 1.8230 Frc consts -- 0.9967 0.9167 0.9728 IR Inten -- 12.6436 3.8867 3.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.04 0.06 -0.10 -0.04 0.01 0.00 2 1 -0.15 0.08 0.08 -0.34 -0.01 0.20 -0.11 0.06 0.04 3 1 0.16 -0.01 0.04 0.66 -0.27 -0.02 0.00 0.03 0.03 4 1 0.22 -0.05 0.03 -0.15 -0.04 0.27 0.01 0.01 0.03 5 6 -0.03 -0.03 -0.05 0.00 0.12 -0.08 0.03 0.02 -0.01 6 1 -0.17 -0.16 0.10 -0.21 0.16 0.10 -0.01 0.08 0.02 7 6 0.00 0.24 -0.10 0.01 -0.08 0.05 0.14 -0.04 -0.10 8 1 0.03 0.42 0.02 -0.07 -0.08 0.03 0.29 -0.07 -0.08 9 6 -0.02 -0.06 -0.01 0.01 0.01 -0.01 -0.01 -0.03 0.09 10 1 0.14 -0.02 0.29 -0.02 0.05 -0.09 0.03 -0.01 0.18 11 1 -0.07 0.25 -0.23 0.01 -0.08 0.05 0.33 -0.08 0.13 12 6 0.00 -0.05 0.02 0.01 0.02 -0.02 -0.15 0.04 0.00 13 1 0.31 0.02 0.30 -0.15 0.01 -0.11 0.18 -0.09 -0.11 14 1 0.01 0.18 -0.01 0.04 -0.08 0.08 -0.39 0.09 -0.58 15 1 -0.13 0.17 -0.19 -0.01 -0.05 0.06 0.30 -0.04 0.05 16 8 0.02 -0.11 0.10 0.03 -0.08 0.10 0.01 -0.01 0.01 17 8 -0.04 0.02 -0.03 -0.06 0.02 0.00 -0.02 0.00 0.00 18 1 0.02 0.00 -0.04 -0.02 0.00 0.02 0.04 -0.02 -0.02 19 8 0.02 -0.01 0.05 -0.01 0.00 -0.04 0.04 0.02 0.02 20 8 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.06 -0.01 0.01 22 23 24 A A A Frequencies -- 975.5103 1037.9510 1051.9146 Red. masses -- 3.6957 2.1706 2.1836 Frc consts -- 2.0721 1.3778 1.4236 IR Inten -- 24.3200 4.8570 6.6952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 -0.05 0.06 0.05 0.06 0.07 -0.02 2 1 -0.12 0.19 0.04 0.13 -0.14 -0.06 0.10 -0.20 0.00 3 1 -0.03 0.14 0.10 -0.16 -0.05 -0.07 0.24 -0.20 -0.11 4 1 0.45 -0.07 -0.03 -0.37 0.08 -0.04 -0.31 0.04 0.08 5 6 -0.02 -0.01 0.04 0.05 -0.04 -0.10 -0.07 -0.03 0.01 6 1 -0.21 0.30 0.11 0.28 -0.34 -0.20 0.01 -0.16 -0.02 7 6 0.16 0.04 0.17 -0.06 0.00 -0.02 -0.08 -0.03 -0.04 8 1 -0.07 -0.07 0.04 -0.31 0.26 0.08 0.21 -0.34 -0.16 9 6 0.02 0.01 0.07 0.04 -0.06 0.03 -0.04 0.08 -0.08 10 1 0.01 -0.03 0.06 0.00 0.00 0.15 -0.02 0.03 -0.30 11 1 -0.37 0.07 0.02 0.19 0.01 -0.01 -0.17 -0.02 -0.02 12 6 -0.03 -0.02 -0.07 0.01 0.06 -0.07 0.01 -0.08 0.09 13 1 -0.04 0.07 0.10 -0.32 0.05 -0.22 0.38 -0.06 0.28 14 1 0.06 0.08 0.14 0.08 -0.14 0.14 -0.05 0.16 -0.10 15 1 -0.30 0.13 -0.20 -0.10 -0.08 0.07 0.11 0.09 -0.07 16 8 -0.02 0.04 -0.03 0.05 -0.03 0.04 -0.04 0.02 -0.01 17 8 0.03 0.00 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 18 1 -0.09 -0.05 0.08 0.11 -0.03 -0.01 0.12 -0.02 -0.02 19 8 0.13 0.00 -0.24 0.15 0.05 0.00 0.15 0.05 0.02 20 8 -0.19 -0.04 0.10 -0.11 -0.02 0.05 -0.09 -0.01 0.05 25 26 27 A A A Frequencies -- 1070.7133 1087.6998 1111.0841 Red. masses -- 2.5655 3.7644 2.6806 Frc consts -- 1.7329 2.6240 1.9498 IR Inten -- 13.2179 9.9573 6.9817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.04 0.02 -0.10 -0.02 0.11 0.05 0.01 2 1 -0.01 -0.04 -0.01 -0.12 0.20 0.04 0.26 -0.27 -0.05 3 1 -0.19 0.02 -0.02 -0.03 0.16 0.13 0.18 -0.20 -0.13 4 1 -0.22 0.06 -0.02 0.43 -0.10 -0.01 -0.26 0.04 0.04 5 6 0.08 -0.05 -0.09 -0.05 0.04 0.14 -0.17 -0.07 0.07 6 1 0.26 -0.16 -0.20 -0.24 0.15 0.26 -0.19 -0.17 0.11 7 6 0.13 -0.03 0.04 -0.12 -0.01 -0.04 -0.02 0.04 0.04 8 1 0.19 0.04 0.10 -0.14 -0.16 -0.13 0.03 -0.11 -0.04 9 6 -0.05 0.10 0.03 -0.06 -0.04 -0.08 0.18 0.00 0.10 10 1 -0.04 0.16 -0.39 -0.09 0.17 -0.14 0.16 0.14 0.22 11 1 -0.48 0.12 0.01 0.23 0.08 -0.17 0.14 -0.23 0.27 12 6 0.00 -0.07 0.03 0.05 0.03 0.06 -0.09 -0.03 -0.13 13 1 0.22 0.00 0.26 -0.04 -0.04 -0.11 0.01 0.05 0.08 14 1 0.01 0.15 0.02 0.02 -0.13 0.02 -0.04 0.13 -0.04 15 1 -0.06 0.10 -0.12 0.21 -0.14 0.22 -0.29 0.15 -0.29 16 8 0.16 -0.01 0.01 0.25 0.02 -0.12 0.09 0.04 -0.07 17 8 -0.15 0.00 0.02 -0.21 0.02 0.02 -0.07 0.00 0.00 18 1 -0.06 0.01 0.01 0.08 -0.01 -0.01 -0.05 0.01 0.02 19 8 -0.07 -0.01 -0.04 0.09 0.01 0.03 -0.05 -0.01 0.01 20 8 0.02 0.00 -0.01 -0.04 0.00 0.02 0.03 0.00 -0.02 28 29 30 A A A Frequencies -- 1140.4616 1166.8613 1198.1591 Red. masses -- 1.4236 2.4371 2.6663 Frc consts -- 1.0910 1.9551 2.2552 IR Inten -- 14.8536 6.5733 10.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.06 0.03 0.05 0.08 -0.09 0.12 2 1 0.06 -0.09 -0.01 0.28 -0.19 -0.09 0.50 0.04 -0.23 3 1 0.07 -0.07 -0.04 -0.05 -0.10 -0.10 -0.37 0.09 0.00 4 1 -0.11 0.02 0.02 -0.15 0.05 -0.07 0.19 0.03 -0.34 5 6 -0.04 -0.02 0.02 -0.11 -0.04 -0.06 -0.15 0.19 -0.16 6 1 -0.05 -0.07 0.03 -0.11 -0.04 -0.05 -0.23 0.32 -0.13 7 6 0.08 0.00 -0.07 0.05 0.06 0.19 0.00 -0.10 -0.06 8 1 0.39 -0.19 -0.10 0.09 0.19 0.27 0.09 -0.06 -0.01 9 6 -0.11 -0.02 0.02 -0.01 -0.07 -0.16 -0.02 0.04 0.02 10 1 0.08 0.03 0.57 0.03 -0.01 0.12 0.04 0.04 -0.02 11 1 -0.45 0.00 0.01 0.14 0.07 -0.26 -0.04 -0.11 0.12 12 6 0.07 0.05 0.00 -0.03 0.06 0.12 0.01 -0.03 -0.02 13 1 -0.23 0.04 -0.14 0.13 -0.12 -0.18 0.01 0.02 0.07 14 1 0.13 -0.15 0.19 -0.19 -0.09 -0.27 0.05 0.04 0.05 15 1 -0.01 -0.11 0.16 0.42 -0.12 0.26 -0.10 0.04 -0.08 16 8 0.01 0.01 -0.02 0.02 -0.01 0.02 0.03 -0.07 0.09 17 8 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 18 1 0.02 0.00 -0.02 -0.13 0.00 0.06 0.07 0.00 -0.03 19 8 0.00 0.00 0.01 -0.03 -0.01 -0.09 0.02 0.02 0.02 20 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1207.3809 1266.7141 1314.2851 Red. masses -- 1.4990 1.3713 1.2359 Frc consts -- 1.2875 1.2964 1.2579 IR Inten -- 4.6428 8.8685 8.1933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 2 1 -0.12 0.11 0.03 -0.04 0.04 0.00 -0.02 0.02 0.00 3 1 -0.06 0.07 0.05 -0.01 0.00 0.01 0.02 0.03 0.03 4 1 0.08 -0.02 -0.01 0.06 -0.01 -0.03 0.02 -0.01 0.02 5 6 0.07 0.01 -0.03 0.02 0.00 -0.04 0.01 0.03 0.03 6 1 0.18 0.10 -0.14 0.23 0.09 -0.24 -0.07 -0.30 0.19 7 6 -0.09 0.00 0.05 -0.09 0.09 0.06 -0.01 -0.06 0.00 8 1 -0.05 -0.15 -0.03 0.67 -0.46 -0.10 0.42 0.46 0.43 9 6 0.05 0.07 -0.11 -0.02 -0.05 0.05 -0.08 0.05 -0.02 10 1 0.30 0.22 0.66 -0.06 -0.10 -0.12 -0.05 0.05 0.09 11 1 -0.12 -0.39 0.21 0.35 0.05 -0.01 0.38 -0.19 0.16 12 6 -0.02 -0.02 0.02 0.01 0.00 -0.03 0.02 -0.04 -0.02 13 1 0.15 -0.03 0.07 -0.05 0.03 0.01 0.02 0.05 0.14 14 1 -0.03 0.07 -0.04 0.05 -0.04 0.07 0.10 0.05 0.14 15 1 0.08 0.05 -0.05 -0.09 -0.02 -0.01 -0.04 -0.01 -0.03 16 8 0.01 0.01 0.02 0.01 -0.01 0.03 -0.01 0.00 -0.03 17 8 -0.03 -0.04 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.02 0.00 0.02 -0.06 0.00 0.03 0.02 0.00 -0.01 19 8 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.01 -0.04 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1358.7452 1365.1191 1390.6161 Red. masses -- 1.4532 1.3535 1.3791 Frc consts -- 1.5808 1.4861 1.5713 IR Inten -- 0.4712 12.2665 12.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.04 0.01 -0.02 0.04 -0.03 0.00 0.01 2 1 -0.01 -0.11 0.08 0.00 0.11 0.02 0.09 -0.02 -0.08 3 1 -0.17 -0.06 -0.12 -0.17 0.06 0.00 0.11 -0.06 0.02 4 1 -0.23 0.06 -0.01 -0.15 0.03 -0.11 0.14 0.01 -0.03 5 6 0.08 -0.13 -0.04 0.12 0.05 -0.08 -0.02 0.04 -0.02 6 1 -0.43 0.66 0.15 -0.51 -0.44 0.55 0.07 -0.41 0.03 7 6 0.01 0.03 -0.01 -0.04 0.02 0.03 0.11 0.05 0.04 8 1 -0.12 -0.01 -0.07 0.12 -0.25 -0.10 -0.41 -0.33 -0.31 9 6 -0.09 0.03 -0.02 0.04 -0.02 0.01 -0.10 0.03 -0.03 10 1 -0.02 0.01 0.05 0.00 -0.03 -0.02 -0.02 0.01 0.05 11 1 0.35 -0.11 0.09 -0.15 0.05 -0.04 0.40 -0.12 0.09 12 6 0.03 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.02 -0.04 13 1 -0.01 0.04 0.10 0.00 -0.03 -0.07 0.10 0.08 0.23 14 1 0.07 0.02 0.07 -0.04 -0.02 -0.06 0.10 0.02 0.19 15 1 -0.06 -0.01 -0.01 0.00 0.04 -0.02 0.07 -0.15 0.10 16 8 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.03 0.00 0.02 -0.17 -0.01 0.08 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 1410.2113 1419.6343 1426.7334 Red. masses -- 1.1526 1.2715 1.3455 Frc consts -- 1.3505 1.5099 1.6137 IR Inten -- 70.8575 9.6502 7.8720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 -0.01 0.13 -0.05 -0.04 2 1 0.00 0.03 0.00 -0.17 0.07 0.14 -0.38 0.17 0.30 3 1 0.01 0.01 0.01 -0.20 0.13 -0.04 -0.41 0.31 -0.05 4 1 -0.03 0.00 -0.01 -0.22 -0.02 0.03 -0.45 -0.07 0.10 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 0.03 0.01 6 1 0.01 -0.05 0.00 0.00 0.08 -0.03 0.15 -0.15 -0.10 7 6 0.02 0.02 0.03 -0.02 -0.01 -0.02 0.04 0.01 0.02 8 1 -0.03 -0.07 -0.03 0.05 0.06 0.04 -0.10 -0.07 -0.07 9 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.03 0.01 -0.01 10 1 0.01 0.00 0.00 0.03 -0.02 -0.04 0.00 0.01 0.02 11 1 0.03 -0.01 0.00 -0.14 0.05 -0.03 0.14 -0.04 0.02 12 6 -0.02 0.01 -0.02 -0.09 0.05 -0.08 0.04 -0.02 0.03 13 1 0.10 0.02 0.07 0.45 0.07 0.26 -0.21 -0.01 -0.07 14 1 0.03 -0.04 0.09 0.12 -0.22 0.40 -0.04 0.12 -0.16 15 1 0.06 -0.07 0.06 0.29 -0.31 0.26 -0.12 0.11 -0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.88 0.06 -0.41 -0.16 -0.01 0.07 0.01 0.00 0.00 19 8 -0.04 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1489.4997 1490.2184 1497.4666 Red. masses -- 1.0427 1.0472 1.0513 Frc consts -- 1.3630 1.3702 1.3889 IR Inten -- 6.5088 3.0020 8.8696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.01 0.02 0.02 0.00 -0.01 0.01 2 1 0.28 0.20 -0.27 -0.18 -0.11 0.17 0.02 0.19 -0.04 3 1 0.23 0.37 0.37 -0.13 -0.26 -0.24 0.10 -0.03 0.04 4 1 -0.29 -0.08 0.26 0.19 0.06 -0.20 -0.11 0.03 -0.14 5 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 6 1 -0.05 0.07 0.00 0.02 -0.03 0.01 -0.01 0.05 -0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 8 1 0.00 0.01 0.01 0.02 0.02 0.03 0.02 0.00 0.00 9 6 0.01 0.00 -0.01 0.03 0.00 -0.01 0.02 -0.02 0.00 10 1 0.05 0.00 -0.02 0.05 0.00 -0.02 -0.04 -0.01 0.01 11 1 -0.03 0.00 -0.01 -0.08 0.01 -0.03 -0.06 0.03 -0.04 12 6 0.03 0.01 -0.01 0.03 0.00 -0.02 -0.02 -0.04 -0.02 13 1 -0.08 0.16 0.26 -0.19 0.26 0.41 -0.40 0.11 0.08 14 1 -0.09 0.00 -0.24 -0.12 0.10 -0.35 0.10 0.64 0.16 15 1 -0.20 -0.22 0.22 -0.22 -0.34 0.33 0.53 -0.06 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1500.2207 1596.3047 3017.4852 Red. masses -- 1.0514 1.0578 1.0824 Frc consts -- 1.3943 1.5881 5.8065 IR Inten -- 6.0493 15.2154 3.7854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 0.59 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.28 -0.25 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.27 0.13 -0.57 0.01 0.00 -0.01 0.00 0.01 0.00 5 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.02 0.01 0.02 6 1 0.06 0.02 -0.04 -0.01 -0.01 0.01 -0.22 -0.07 -0.28 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.04 -0.06 8 1 -0.03 0.04 0.02 0.00 0.02 0.03 -0.18 -0.47 0.76 9 6 -0.01 0.01 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.95 -0.13 -0.24 0.00 0.00 0.00 11 1 0.04 -0.01 0.01 0.06 0.05 -0.03 0.00 0.00 0.00 12 6 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 13 1 0.12 -0.04 -0.04 -0.04 -0.01 -0.06 0.03 0.11 -0.05 14 1 -0.02 -0.18 -0.03 0.02 0.02 0.03 -0.04 0.00 0.02 15 1 -0.14 0.03 -0.02 0.03 0.02 -0.02 0.00 -0.04 -0.04 16 8 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3028.1379 3033.0980 3071.9308 Red. masses -- 1.0458 1.0816 1.0354 Frc consts -- 5.6502 5.8624 5.7569 IR Inten -- 15.4106 41.4282 14.7272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 -0.02 2 1 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.31 -0.07 -0.42 3 1 0.00 0.01 -0.01 0.02 0.03 -0.04 -0.21 -0.31 0.45 4 1 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.01 0.59 0.15 5 6 -0.01 0.00 -0.02 -0.05 -0.02 -0.06 0.00 0.00 0.00 6 1 0.16 0.06 0.21 0.54 0.19 0.67 0.03 0.01 0.03 7 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 8 1 0.01 0.02 -0.03 -0.08 -0.20 0.32 0.00 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.01 -0.03 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.17 0.70 -0.34 -0.04 -0.18 0.09 0.00 0.00 0.00 14 1 -0.31 0.01 0.14 0.08 0.00 -0.04 0.00 0.00 0.00 15 1 -0.01 -0.30 -0.29 0.00 0.06 0.06 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3096.9165 3132.0892 3147.8683 Red. masses -- 1.0930 1.0975 1.0895 Frc consts -- 6.1763 6.3434 6.3606 IR Inten -- 11.4222 9.4097 10.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 9 6 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 -0.04 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.05 -0.08 -0.01 0.25 0.36 -0.01 0.51 0.73 12 6 -0.04 -0.08 -0.02 -0.06 0.02 0.05 0.03 -0.02 -0.03 13 1 0.11 0.46 -0.23 0.01 0.12 -0.04 0.00 -0.01 0.00 14 1 0.32 -0.04 -0.15 0.73 -0.05 -0.32 -0.32 0.02 0.14 15 1 0.01 0.53 0.56 -0.02 -0.28 -0.27 0.01 0.19 0.19 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3150.6667 3160.8305 3835.3120 Red. masses -- 1.1031 1.1028 1.0685 Frc consts -- 6.4518 6.4915 9.2600 IR Inten -- 12.4741 9.0811 44.7972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.03 -0.03 -0.02 -0.09 0.00 0.00 0.00 2 1 0.01 -0.01 0.03 0.51 0.11 0.67 0.00 0.00 0.00 3 1 0.26 0.37 -0.54 -0.15 -0.21 0.28 0.00 0.00 0.00 4 1 0.01 0.68 0.18 0.00 0.35 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.04 0.01 0.05 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 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.02 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.98 0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 961.018191284.916351829.34725 X 0.98798 -0.15455 0.00164 Y 0.15450 0.98786 0.01616 Z -0.00412 -0.01572 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09013 0.06741 0.04735 Rotational constants (GHZ): 1.87795 1.40456 0.98655 1 imaginary frequencies ignored. Zero-point vibrational energy 418531.9 (Joules/Mol) 100.03153 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.65 163.64 208.32 266.92 303.15 (Kelvin) 318.13 328.77 352.93 417.12 484.06 549.18 591.81 741.26 797.06 920.99 1014.29 1098.89 1219.07 1315.18 1369.23 1403.54 1493.38 1513.47 1540.52 1564.96 1598.60 1640.87 1678.85 1723.88 1737.15 1822.52 1890.96 1954.93 1964.10 2000.78 2028.98 2042.53 2052.75 2143.06 2144.09 2154.52 2158.48 2296.72 4341.48 4356.81 4363.95 4419.82 4455.77 4506.37 4529.07 4533.10 4547.72 5518.15 Zero-point correction= 0.159410 (Hartree/Particle) Thermal correction to Energy= 0.169758 Thermal correction to Enthalpy= 0.170702 Thermal correction to Gibbs Free Energy= 0.123489 Sum of electronic and zero-point Energies= -497.656920 Sum of electronic and thermal Energies= -497.646573 Sum of electronic and thermal Enthalpies= -497.645629 Sum of electronic and thermal Free Energies= -497.692842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.524 37.536 99.368 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.203 Vibrational 104.747 31.575 28.173 Vibration 1 0.597 1.971 4.297 Vibration 2 0.607 1.938 3.204 Vibration 3 0.616 1.908 2.740 Vibration 4 0.632 1.860 2.272 Vibration 5 0.643 1.825 2.038 Vibration 6 0.648 1.809 1.950 Vibration 7 0.651 1.798 1.891 Vibration 8 0.660 1.771 1.764 Vibration 9 0.686 1.693 1.474 Vibration 10 0.717 1.603 1.229 Vibration 11 0.751 1.509 1.032 Vibration 12 0.775 1.446 0.922 Vibration 13 0.870 1.216 0.621 Vibration 14 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.158165D-56 -56.800889 -130.788880 Total V=0 0.333154D+17 16.522646 38.044797 Vib (Bot) 0.238238D-70 -70.622990 -162.615443 Vib (Bot) 1 0.317050D+01 0.501128 1.153891 Vib (Bot) 2 0.179935D+01 0.255116 0.587426 Vib (Bot) 3 0.140249D+01 0.146899 0.338248 Vib (Bot) 4 0.108057D+01 0.033653 0.077488 Vib (Bot) 5 0.942399D+00 -0.025765 -0.059326 Vib (Bot) 6 0.894155D+00 -0.048587 -0.111877 Vib (Bot) 7 0.862511D+00 -0.064236 -0.147908 Vib (Bot) 8 0.797399D+00 -0.098324 -0.226400 Vib (Bot) 9 0.659662D+00 -0.180678 -0.416028 Vib (Bot) 10 0.553155D+00 -0.257153 -0.592118 Vib (Bot) 11 0.473120D+00 -0.325029 -0.748406 Vib (Bot) 12 0.429693D+00 -0.366842 -0.844685 Vib (Bot) 13 0.314676D+00 -0.502137 -1.156212 Vib (Bot) 14 0.282196D+00 -0.549449 -1.265153 Vib (V=0) 0.501816D+03 2.700545 6.218234 Vib (V=0) 1 0.370969D+01 0.569337 1.310948 Vib (V=0) 2 0.236753D+01 0.374295 0.861847 Vib (V=0) 3 0.198895D+01 0.298624 0.687607 Vib (V=0) 4 0.169064D+01 0.228052 0.525109 Vib (V=0) 5 0.156683D+01 0.195021 0.449051 Vib (V=0) 6 0.152446D+01 0.183115 0.421638 Vib (V=0) 7 0.149696D+01 0.175210 0.403435 Vib (V=0) 8 0.144119D+01 0.158722 0.365471 Vib (V=0) 9 0.132774D+01 0.123113 0.283478 Vib (V=0) 10 0.124564D+01 0.095393 0.219650 Vib (V=0) 11 0.118836D+01 0.074949 0.172576 Vib (V=0) 12 0.115927D+01 0.064184 0.147790 Vib (V=0) 13 0.109078D+01 0.037737 0.086893 Vib (V=0) 14 0.107414D+01 0.031060 0.071519 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.538019D+06 5.730798 13.195649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000083 0.000000356 0.000000312 2 1 0.000000355 -0.000000008 0.000000321 3 1 0.000000024 -0.000000661 -0.000000238 4 1 0.000000209 -0.000000638 0.000001531 5 6 0.000000524 -0.000000489 -0.000001406 6 1 0.000000698 -0.000000585 0.000000935 7 6 -0.000002261 -0.000001671 -0.000001857 8 1 0.000001652 0.000001203 0.000000871 9 6 0.000000790 -0.000003020 0.000002604 10 1 0.000000150 0.000000496 -0.000002912 11 1 -0.000000419 0.000002095 -0.000001176 12 6 -0.000001290 -0.000002878 -0.000000300 13 1 0.000000222 0.000000207 -0.000000765 14 1 -0.000000246 -0.000000034 -0.000000512 15 1 -0.000000644 0.000000691 -0.000000138 16 8 0.000004148 -0.000000809 0.000000613 17 8 -0.000003731 0.000005659 0.000001244 18 1 -0.000000572 0.000000366 -0.000000183 19 8 -0.000001578 0.000000180 0.000001631 20 8 0.000002055 -0.000000459 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005659 RMS 0.000001547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014696 RMS 0.000002772 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18998 0.00234 0.00245 0.00358 0.00576 Eigenvalues --- 0.00704 0.01276 0.02629 0.03176 0.03898 Eigenvalues --- 0.04394 0.04442 0.04705 0.05623 0.05691 Eigenvalues --- 0.05757 0.06187 0.07057 0.07565 0.09705 Eigenvalues --- 0.11831 0.12176 0.12615 0.13667 0.14343 Eigenvalues --- 0.14966 0.15355 0.16729 0.18648 0.19019 Eigenvalues --- 0.19345 0.24759 0.25078 0.27284 0.28090 Eigenvalues --- 0.29456 0.29980 0.31813 0.32545 0.32751 Eigenvalues --- 0.33167 0.34058 0.34151 0.34524 0.34672 Eigenvalues --- 0.34817 0.35016 0.35238 0.35466 0.43786 Eigenvalues --- 0.52746 0.55696 0.69760 1.60940 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D37 1 0.94343 -0.16894 -0.09631 -0.07167 -0.06598 D26 A28 D33 D35 A9 1 -0.06337 -0.05799 -0.05670 0.05552 0.05472 Angle between quadratic step and forces= 82.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R2 2.05696 0.00000 0.00000 0.00000 0.00000 2.05695 R3 2.05656 0.00000 0.00000 0.00000 0.00000 2.05655 R4 2.85712 0.00000 0.00000 0.00000 0.00000 2.85712 R5 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R6 2.93336 0.00000 0.00000 0.00000 0.00000 2.93336 R7 2.67351 0.00000 0.00000 0.00000 0.00000 2.67351 R8 2.07158 0.00000 0.00000 0.00000 0.00000 2.07157 R9 2.84615 0.00000 0.00000 0.00000 0.00000 2.84615 R10 2.68586 0.00000 0.00000 0.00000 0.00000 2.68585 R11 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R12 2.83938 0.00000 0.00000 0.00000 0.00000 2.83937 R13 2.21455 0.00000 0.00000 0.00002 0.00002 2.21456 R14 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R15 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R16 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R17 2.62105 0.00000 0.00000 -0.00001 -0.00001 2.62103 R18 1.81832 0.00000 0.00000 0.00000 0.00000 1.81832 R19 2.69627 0.00000 0.00000 0.00000 0.00000 2.69626 A1 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A2 1.90426 0.00000 0.00000 0.00000 0.00000 1.90426 A3 1.93269 0.00000 0.00000 -0.00001 -0.00001 1.93268 A4 1.90241 0.00000 0.00000 0.00000 0.00000 1.90241 A5 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A6 1.91263 0.00000 0.00000 0.00001 0.00001 1.91264 A7 1.93219 0.00000 0.00000 0.00001 0.00001 1.93220 A8 2.00778 -0.00001 0.00000 -0.00001 -0.00001 2.00777 A9 1.86873 -0.00001 0.00000 0.00000 0.00000 1.86873 A10 1.86824 0.00000 0.00000 -0.00001 -0.00001 1.86823 A11 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A12 1.88961 0.00001 0.00000 0.00002 0.00002 1.88963 A13 1.87976 0.00000 0.00000 -0.00003 -0.00003 1.87973 A14 1.93557 0.00000 0.00000 0.00000 0.00000 1.93558 A15 1.96395 0.00000 0.00000 0.00001 0.00001 1.96396 A16 1.92646 0.00000 0.00000 -0.00002 -0.00002 1.92645 A17 1.89700 0.00000 0.00000 0.00001 0.00001 1.89700 A18 1.86121 0.00000 0.00000 0.00002 0.00002 1.86123 A19 1.97700 0.00000 0.00000 0.00000 0.00000 1.97700 A20 2.03792 0.00000 0.00000 -0.00002 -0.00002 2.03790 A21 2.02190 0.00000 0.00000 0.00002 0.00002 2.02191 A22 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A23 1.94054 0.00000 0.00000 0.00001 0.00001 1.94055 A24 1.94207 0.00000 0.00000 -0.00002 -0.00002 1.94205 A25 1.88131 0.00000 0.00000 0.00000 0.00000 1.88131 A26 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A27 1.88466 0.00000 0.00000 0.00000 0.00000 1.88466 A28 1.89321 0.00001 0.00000 0.00000 0.00000 1.89321 A29 1.75616 0.00000 0.00000 -0.00002 -0.00002 1.75614 A30 1.89506 0.00000 0.00000 0.00000 0.00000 1.89506 A31 1.75629 0.00000 0.00000 0.00000 0.00000 1.75630 D1 3.06466 0.00000 0.00000 -0.00009 -0.00009 3.06457 D2 -1.09811 0.00000 0.00000 -0.00011 -0.00011 -1.09821 D3 1.00246 0.00000 0.00000 -0.00009 -0.00009 1.00237 D4 -1.12956 0.00000 0.00000 -0.00010 -0.00010 -1.12966 D5 0.99086 0.00000 0.00000 -0.00012 -0.00012 0.99074 D6 3.09142 0.00000 0.00000 -0.00010 -0.00010 3.09132 D7 0.96312 0.00000 0.00000 -0.00009 -0.00009 0.96303 D8 3.08354 0.00000 0.00000 -0.00011 -0.00011 3.08343 D9 -1.09908 0.00000 0.00000 -0.00009 -0.00009 -1.09917 D10 -1.17997 0.00000 0.00000 -0.00012 -0.00012 -1.18009 D11 2.99356 0.00000 0.00000 -0.00008 -0.00008 2.99348 D12 0.91043 0.00000 0.00000 -0.00012 -0.00012 0.91031 D13 0.97481 0.00000 0.00000 -0.00012 -0.00012 0.97469 D14 -1.13484 0.00000 0.00000 -0.00009 -0.00009 -1.13493 D15 3.06521 0.00000 0.00000 -0.00012 -0.00012 3.06509 D16 3.01416 0.00000 0.00000 -0.00012 -0.00012 3.01404 D17 0.90451 0.00000 0.00000 -0.00009 -0.00009 0.90442 D18 -1.17862 0.00000 0.00000 -0.00012 -0.00012 -1.17874 D19 2.90775 0.00000 0.00000 -0.00002 -0.00002 2.90773 D20 0.82120 0.00000 0.00000 -0.00003 -0.00003 0.82117 D21 -1.20109 0.00000 0.00000 -0.00002 -0.00002 -1.20111 D22 -2.32635 0.00000 0.00000 0.00017 0.00017 -2.32618 D23 1.54032 0.00000 0.00000 0.00016 0.00016 1.54048 D24 1.87502 0.00000 0.00000 0.00021 0.00021 1.87523 D25 -0.54150 0.00000 0.00000 0.00021 0.00021 -0.54130 D26 -0.18257 0.00000 0.00000 0.00020 0.00020 -0.18237 D27 -2.59910 0.00000 0.00000 0.00019 0.00019 -2.59890 D28 -1.44428 0.00000 0.00000 -0.00002 -0.00002 -1.44430 D29 0.63611 0.00000 0.00000 -0.00004 -0.00004 0.63607 D30 2.71300 0.00000 0.00000 -0.00005 -0.00005 2.71295 D31 1.19314 0.00000 0.00000 -0.00003 -0.00003 1.19311 D32 -2.99831 0.00000 0.00000 -0.00002 -0.00002 -2.99833 D33 -0.89674 0.00000 0.00000 -0.00002 -0.00002 -0.89675 D34 -1.20486 0.00000 0.00000 -0.00003 -0.00003 -1.20488 D35 0.88688 0.00000 0.00000 -0.00001 -0.00001 0.88686 D36 2.98845 0.00000 0.00000 -0.00001 -0.00001 2.98844 D37 0.94101 0.00001 0.00000 0.00004 0.00004 0.94105 D38 -2.04753 0.00000 0.00000 -0.00001 -0.00001 -2.04754 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.168766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5119 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0955 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5523 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5061 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4213 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5025 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1719 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0943 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0909 -DE/DX = 0.0 ! ! R17 R(16,17) 1.387 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4268 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1059 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7352 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1355 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5857 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7062 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.0372 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.0705 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.0422 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.551 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.2669 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7025 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.9002 -DE/DX = 0.0 ! ! A15 A(5,7,19) 112.5261 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3782 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.6899 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.6395 -DE/DX = 0.0 ! ! A19 A(7,9,11) 113.2736 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.7645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.8461 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.7929 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1849 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.2722 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.7911 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6609 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.9828 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.473 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.6205 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.5788 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.6283 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 175.5919 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.9169 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 57.4365 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -64.7191 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 56.7721 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 177.1255 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 55.1826 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.6738 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -62.9729 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -67.6074 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 171.5185 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 52.1639 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.8524 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.0218 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 175.6237 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 172.6988 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.8246 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -67.5299 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 166.6021 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.0514 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.8174 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -133.2898 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 88.2537 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 107.4306 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -31.0258 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -10.4607 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -148.9172 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -82.7511 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 36.4462 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 155.4433 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 68.3618 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -171.7907 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -51.3792 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -69.0332 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 50.8143 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 171.2258 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 53.916 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 10:14:39 2017.