Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343584/Gau-26419.inp" -scrdir="/scratch/7343584/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26429. 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 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts42.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 1.70085 -1.82775 -0.52778 1 1.25708 -2.49587 0.21766 1 1.49401 -2.22977 -1.52496 1 2.78435 -1.81546 -0.37902 6 1.13844 -0.41443 -0.41552 1 1.56406 0.23761 -1.1893 6 -0.41901 -0.37426 -0.55814 1 -0.70194 -1.12209 -1.309 6 -1.17828 -0.63998 0.74943 1 -1.00229 0.18472 1.4464 1 -0.73309 -1.53171 1.20979 6 -2.68128 -0.84642 0.53535 1 -2.87955 -1.69491 -0.13208 1 -3.17719 -1.05063 1.49083 1 -3.14567 0.04336 0.0982 8 1.59064 0.07316 0.85561 8 1.2572 1.40479 1.06276 1 0.42213 1.70281 0.23494 8 -0.85528 0.83287 -1.20332 8 -0.39834 1.9878 -0.573 Add virtual bond connecting atoms O17 and H18 Dist= 2.29D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5252 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0977 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5645 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4346 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5352 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4366 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.094 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0979 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5321 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0976 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3883 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.213 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1862 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.628 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4063 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.459 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.37 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7311 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1733 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.827 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.5918 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.3038 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.8458 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.4864 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.696 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.5588 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.2211 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.3978 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.7227 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 100.7855 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.1952 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4253 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.2883 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.9221 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2551 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3895 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3002 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.4895 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.3195 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.248 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7242 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9912 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9208 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.4905 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 107.4075 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 113.1971 calculate D2E/DX2 analytically ! ! A34 A(18,20,19) 109.6289 calculate D2E/DX2 analytically ! ! A35 L(17,18,20,1,-1) 179.7786 calculate D2E/DX2 analytically ! ! A36 L(17,18,20,1,-2) 179.6857 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -178.0283 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -57.1368 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 66.0338 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.6566 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 63.2349 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -173.5946 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 61.583 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -177.5255 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.3549 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -37.0069 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 85.0307 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -146.5674 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 85.5762 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -152.3862 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -23.9842 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -155.9466 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -33.909 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 94.493 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 174.7097 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 56.501 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -62.1863 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 67.0538 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -47.8196 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -169.5635 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -172.1027 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 73.0239 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -48.7199 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -60.943 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -175.8164 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 62.4398 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -55.0495 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -168.9089 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 74.4275 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.3061 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 178.9545 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -61.3073 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.8465 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -58.1981 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 61.5402 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.7239 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 58.9244 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 178.6627 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 14.738 calculate D2E/DX2 analytically ! ! D44 D(16,17,20,19) 11.176 calculate D2E/DX2 analytically ! ! D45 D(7,19,20,18) 10.8997 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 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 1.700853 -1.827751 -0.527778 2 1 0 1.257077 -2.495866 0.217663 3 1 0 1.494005 -2.229769 -1.524958 4 1 0 2.784351 -1.815461 -0.379022 5 6 0 1.138445 -0.414434 -0.415516 6 1 0 1.564055 0.237605 -1.189304 7 6 0 -0.419010 -0.374255 -0.558139 8 1 0 -0.701943 -1.122094 -1.308998 9 6 0 -1.178280 -0.639976 0.749433 10 1 0 -1.002287 0.184719 1.446404 11 1 0 -0.733088 -1.531707 1.209790 12 6 0 -2.681283 -0.846424 0.535351 13 1 0 -2.879549 -1.694912 -0.132080 14 1 0 -3.177194 -1.050634 1.490829 15 1 0 -3.145671 0.043363 0.098202 16 8 0 1.590637 0.073162 0.855607 17 8 0 1.257200 1.404791 1.062765 18 1 0 0.422134 1.702812 0.234942 19 8 0 -0.855275 0.832873 -1.203315 20 8 0 -0.398342 1.987797 -0.573003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094987 0.000000 3 H 1.094885 1.778671 0.000000 4 H 1.093731 1.775260 1.774771 0.000000 5 C 1.525244 2.178841 2.157018 2.161762 0.000000 6 H 2.173022 3.089604 2.491085 2.522055 1.097746 7 C 2.570485 2.812893 2.835013 3.517198 1.564488 8 H 2.623297 2.838257 2.468961 3.674215 2.164745 9 C 3.366227 3.107744 3.852454 4.284579 2.602920 10 H 3.905688 3.714844 4.570582 4.655269 2.899735 11 H 3.005138 2.423773 3.595286 3.870041 2.718925 12 C 4.614798 4.281619 4.857113 5.625679 3.959935 13 H 4.599381 4.227945 4.621056 5.670562 4.226610 14 H 5.336106 4.834502 5.683787 6.294547 4.760635 15 H 5.232754 5.083910 5.415567 6.232827 4.339025 16 O 2.353587 2.667984 3.313596 2.552677 1.434567 17 O 3.629874 3.991156 4.467932 3.844602 2.347125 18 H 3.831676 4.280926 4.439746 4.281970 2.327859 19 O 3.750875 4.190670 3.873286 4.576025 2.480186 20 O 4.355120 4.844461 4.719646 4.963057 2.856087 6 7 8 9 10 6 H 0.000000 7 C 2.169168 0.000000 8 H 2.645346 1.096861 0.000000 9 C 3.471203 1.535201 2.167135 0.000000 10 H 3.679112 2.161216 3.064344 1.094013 0.000000 11 H 3.763374 2.136332 2.552067 1.097866 1.753446 12 C 4.708763 2.556666 2.719449 1.532146 2.170784 13 H 4.959633 2.824874 2.540713 2.187298 3.090103 14 H 5.596616 3.501905 3.737781 2.171167 2.501658 15 H 4.886402 2.835466 3.051280 2.182128 2.536085 16 O 2.051684 2.497507 3.371954 2.861248 2.661718 17 O 2.555053 2.932919 3.981036 3.195436 2.596351 18 H 2.340789 2.377122 3.409896 2.883519 2.408573 19 O 2.491525 1.436571 1.963817 2.467152 2.731799 20 O 2.700741 2.362189 3.210184 3.043408 2.773778 11 12 13 14 15 11 H 0.000000 12 C 2.172543 0.000000 13 H 2.536641 1.097591 0.000000 14 H 2.506804 1.095704 1.771305 0.000000 15 H 3.088208 1.094749 1.773542 1.771224 0.000000 16 O 2.846181 4.381495 4.907563 4.939498 4.796578 17 O 3.550476 4.567032 5.305517 5.086866 4.708412 18 H 3.570291 4.027412 4.751878 4.702540 3.937220 19 O 3.380716 3.029406 3.411001 4.024589 2.750125 20 O 3.959459 3.804350 4.462415 4.605810 3.432078 16 17 18 19 20 16 O 0.000000 17 O 1.388283 0.000000 18 H 2.099139 1.213030 0.000000 19 O 3.286154 3.150359 2.111197 0.000000 20 O 3.108503 2.399261 1.186243 1.392814 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 1.700852 -1.827752 -0.527778 2 1 0 1.257076 -2.495866 0.217663 3 1 0 1.494004 -2.229769 -1.524958 4 1 0 2.784350 -1.815462 -0.379022 5 6 0 1.138445 -0.414434 -0.415516 6 1 0 1.564055 0.237604 -1.189304 7 6 0 -0.419010 -0.374255 -0.558139 8 1 0 -0.701943 -1.122094 -1.308998 9 6 0 -1.178280 -0.639976 0.749433 10 1 0 -1.002287 0.184719 1.446404 11 1 0 -0.733089 -1.531707 1.209790 12 6 0 -2.681283 -0.846423 0.535351 13 1 0 -2.879550 -1.694911 -0.132080 14 1 0 -3.177194 -1.050633 1.490829 15 1 0 -3.145671 0.043364 0.098202 16 8 0 1.590637 0.073161 0.855607 17 8 0 1.257200 1.404791 1.062765 18 1 0 0.422135 1.702812 0.234942 19 8 0 -0.855275 0.832873 -1.203315 20 8 0 -0.398341 1.987797 -0.573003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8286525 1.3692558 1.0786115 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 516.0345893121 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 = 516.0219898708 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.827501621 A.U. after 24 cycles NFock= 24 Conv=0.13D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, 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 0.82973442D+02 **** Warning!!: The largest beta MO coefficient is 0.81528584D+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= 1.76D-01 1.60D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.77D-03 3.04D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.15D-04 3.91D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.08D-06 4.78D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-07 4.50D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-09 3.73D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-11 4.14D-07. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-13 4.97D-08. 14 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-14 5.43D-09. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-15 5.90D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.54D-15 3.83D-09. 4 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-15 2.35D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 7.40D-15 4.19D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-15 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 490 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 -- -19.36199 -19.35521 -19.32167 -19.32024 -10.37884 Alpha occ. eigenvalues -- -10.37526 -10.31033 -10.30635 -10.28773 -1.27306 Alpha occ. eigenvalues -- -1.25296 -1.03620 -0.98979 -0.90432 -0.86895 Alpha occ. eigenvalues -- -0.80006 -0.73900 -0.69153 -0.66500 -0.61888 Alpha occ. eigenvalues -- -0.61046 -0.58366 -0.56319 -0.54855 -0.52434 Alpha occ. eigenvalues -- -0.51881 -0.51051 -0.49675 -0.48627 -0.47484 Alpha occ. eigenvalues -- -0.46673 -0.44194 -0.44003 -0.43455 -0.38167 Alpha occ. eigenvalues -- -0.37238 -0.35194 Alpha virt. eigenvalues -- 0.02480 0.03290 0.03752 0.04389 0.05284 Alpha virt. eigenvalues -- 0.05609 0.05849 0.06472 0.06817 0.07970 Alpha virt. eigenvalues -- 0.08462 0.09321 0.09894 0.10499 0.10705 Alpha virt. eigenvalues -- 0.11074 0.11639 0.12111 0.12392 0.12809 Alpha virt. eigenvalues -- 0.13115 0.13499 0.14470 0.14716 0.14950 Alpha virt. eigenvalues -- 0.15312 0.15630 0.16665 0.16916 0.17349 Alpha virt. eigenvalues -- 0.18199 0.18782 0.19427 0.19914 0.20162 Alpha virt. eigenvalues -- 0.20969 0.21331 0.21570 0.22446 0.22986 Alpha virt. eigenvalues -- 0.23826 0.24255 0.24411 0.25171 0.25536 Alpha virt. eigenvalues -- 0.25855 0.26417 0.27280 0.27456 0.27546 Alpha virt. eigenvalues -- 0.28569 0.28915 0.29184 0.29496 0.29852 Alpha virt. eigenvalues -- 0.30636 0.31540 0.32075 0.32538 0.33158 Alpha virt. eigenvalues -- 0.33402 0.33742 0.34119 0.34427 0.35820 Alpha virt. eigenvalues -- 0.36208 0.36501 0.37199 0.37306 0.37979 Alpha virt. eigenvalues -- 0.38447 0.39161 0.39368 0.39749 0.40260 Alpha virt. eigenvalues -- 0.40569 0.40819 0.41160 0.41365 0.42150 Alpha virt. eigenvalues -- 0.42584 0.43189 0.43495 0.43829 0.44258 Alpha virt. eigenvalues -- 0.44662 0.45350 0.45678 0.45958 0.47713 Alpha virt. eigenvalues -- 0.47865 0.48885 0.48994 0.49378 0.49993 Alpha virt. eigenvalues -- 0.50474 0.51056 0.51499 0.51680 0.52379 Alpha virt. eigenvalues -- 0.53312 0.53651 0.54165 0.54499 0.54885 Alpha virt. eigenvalues -- 0.55820 0.56287 0.56834 0.57014 0.57805 Alpha virt. eigenvalues -- 0.58664 0.59979 0.60040 0.61037 0.61493 Alpha virt. eigenvalues -- 0.61645 0.62091 0.63049 0.64419 0.65010 Alpha virt. eigenvalues -- 0.65919 0.66968 0.68329 0.68829 0.69621 Alpha virt. eigenvalues -- 0.69782 0.71063 0.71936 0.72471 0.73104 Alpha virt. eigenvalues -- 0.73403 0.73754 0.74596 0.76430 0.76646 Alpha virt. eigenvalues -- 0.76927 0.77525 0.79064 0.79312 0.79410 Alpha virt. eigenvalues -- 0.80068 0.80725 0.81679 0.82732 0.83079 Alpha virt. eigenvalues -- 0.83658 0.83938 0.84916 0.85262 0.86107 Alpha virt. eigenvalues -- 0.86567 0.87029 0.87594 0.88454 0.89063 Alpha virt. eigenvalues -- 0.90034 0.90686 0.90780 0.91169 0.91871 Alpha virt. eigenvalues -- 0.92726 0.93676 0.94128 0.95029 0.95489 Alpha virt. eigenvalues -- 0.95830 0.96093 0.96548 0.97136 0.97869 Alpha virt. eigenvalues -- 0.98700 0.99348 0.99996 1.00493 1.00729 Alpha virt. eigenvalues -- 1.01570 1.03144 1.03529 1.04068 1.05212 Alpha virt. eigenvalues -- 1.06162 1.06584 1.07462 1.07527 1.09137 Alpha virt. eigenvalues -- 1.09282 1.10135 1.10870 1.11221 1.12117 Alpha virt. eigenvalues -- 1.12275 1.12387 1.13608 1.14729 1.15546 Alpha virt. eigenvalues -- 1.16641 1.16894 1.17360 1.18610 1.18947 Alpha virt. eigenvalues -- 1.19913 1.20369 1.21716 1.22117 1.23156 Alpha virt. eigenvalues -- 1.23761 1.24296 1.25143 1.26025 1.26925 Alpha virt. eigenvalues -- 1.27437 1.28673 1.28987 1.29484 1.30781 Alpha virt. eigenvalues -- 1.31617 1.31846 1.33711 1.33849 1.35486 Alpha virt. eigenvalues -- 1.36228 1.36910 1.37516 1.38224 1.39076 Alpha virt. eigenvalues -- 1.39771 1.40328 1.40987 1.41954 1.42668 Alpha virt. eigenvalues -- 1.43705 1.44674 1.45621 1.45900 1.46802 Alpha virt. eigenvalues -- 1.47348 1.48578 1.49340 1.50108 1.51156 Alpha virt. eigenvalues -- 1.51334 1.52755 1.53619 1.54071 1.54493 Alpha virt. eigenvalues -- 1.54976 1.55688 1.55970 1.56404 1.57537 Alpha virt. eigenvalues -- 1.58433 1.59356 1.59624 1.60210 1.61056 Alpha virt. eigenvalues -- 1.61728 1.62092 1.62860 1.64338 1.65274 Alpha virt. eigenvalues -- 1.65777 1.66140 1.66482 1.67644 1.68243 Alpha virt. eigenvalues -- 1.69243 1.69823 1.70556 1.71283 1.72574 Alpha virt. eigenvalues -- 1.74056 1.74383 1.75088 1.75770 1.76320 Alpha virt. eigenvalues -- 1.77102 1.78155 1.78834 1.79011 1.80713 Alpha virt. eigenvalues -- 1.80786 1.82069 1.83727 1.84229 1.84794 Alpha virt. eigenvalues -- 1.85949 1.87994 1.88717 1.89342 1.89664 Alpha virt. eigenvalues -- 1.90306 1.91265 1.92928 1.93048 1.94035 Alpha virt. eigenvalues -- 1.95192 1.95762 1.97336 1.99280 1.99834 Alpha virt. eigenvalues -- 2.00211 2.01687 2.03644 2.04656 2.06015 Alpha virt. eigenvalues -- 2.07003 2.08099 2.08946 2.10468 2.11365 Alpha virt. eigenvalues -- 2.11778 2.12686 2.13838 2.14194 2.15027 Alpha virt. eigenvalues -- 2.16166 2.17300 2.18077 2.19818 2.19999 Alpha virt. eigenvalues -- 2.21884 2.22744 2.24382 2.24586 2.26168 Alpha virt. eigenvalues -- 2.27166 2.29137 2.29504 2.31576 2.32715 Alpha virt. eigenvalues -- 2.34349 2.35590 2.35954 2.37468 2.38634 Alpha virt. eigenvalues -- 2.40653 2.42542 2.43173 2.44854 2.46666 Alpha virt. eigenvalues -- 2.47491 2.49783 2.50508 2.53649 2.54931 Alpha virt. eigenvalues -- 2.55685 2.56906 2.57520 2.58361 2.60035 Alpha virt. eigenvalues -- 2.60319 2.63012 2.63587 2.66848 2.69230 Alpha virt. eigenvalues -- 2.71903 2.72895 2.74209 2.75810 2.76568 Alpha virt. eigenvalues -- 2.78375 2.80398 2.82258 2.82790 2.86315 Alpha virt. eigenvalues -- 2.88008 2.89382 2.90681 2.93749 2.94990 Alpha virt. eigenvalues -- 2.96683 2.98864 3.00517 3.02494 3.08501 Alpha virt. eigenvalues -- 3.09246 3.10029 3.11320 3.13136 3.16207 Alpha virt. eigenvalues -- 3.17874 3.19400 3.20836 3.21933 3.22814 Alpha virt. eigenvalues -- 3.23463 3.24204 3.26672 3.27291 3.28736 Alpha virt. eigenvalues -- 3.29174 3.31582 3.34073 3.35805 3.36266 Alpha virt. eigenvalues -- 3.37669 3.39863 3.40968 3.41322 3.42155 Alpha virt. eigenvalues -- 3.42513 3.44898 3.46649 3.47986 3.49020 Alpha virt. eigenvalues -- 3.49461 3.50259 3.51093 3.51845 3.53511 Alpha virt. eigenvalues -- 3.55104 3.56067 3.56624 3.58572 3.59683 Alpha virt. eigenvalues -- 3.61223 3.61720 3.64707 3.66218 3.66761 Alpha virt. eigenvalues -- 3.67633 3.69683 3.70015 3.72104 3.72455 Alpha virt. eigenvalues -- 3.73851 3.74185 3.75385 3.76611 3.77844 Alpha virt. eigenvalues -- 3.78739 3.81178 3.81777 3.84388 3.86511 Alpha virt. eigenvalues -- 3.87285 3.90021 3.91605 3.92370 3.93287 Alpha virt. eigenvalues -- 3.93419 3.94925 3.96207 3.98775 3.99591 Alpha virt. eigenvalues -- 4.00386 4.01455 4.02023 4.03798 4.04374 Alpha virt. eigenvalues -- 4.05106 4.06078 4.06516 4.10490 4.10711 Alpha virt. eigenvalues -- 4.12835 4.14524 4.15004 4.17252 4.17571 Alpha virt. eigenvalues -- 4.20658 4.22538 4.24552 4.25931 4.26095 Alpha virt. eigenvalues -- 4.27256 4.30084 4.31099 4.31938 4.33658 Alpha virt. eigenvalues -- 4.34768 4.37000 4.39236 4.39915 4.41092 Alpha virt. eigenvalues -- 4.42349 4.44296 4.45433 4.46747 4.46875 Alpha virt. eigenvalues -- 4.48862 4.50238 4.51744 4.52821 4.55969 Alpha virt. eigenvalues -- 4.57611 4.58828 4.59154 4.60341 4.61707 Alpha virt. eigenvalues -- 4.62232 4.65478 4.65876 4.67000 4.70999 Alpha virt. eigenvalues -- 4.71913 4.72939 4.74352 4.76787 4.78405 Alpha virt. eigenvalues -- 4.80894 4.82681 4.83946 4.86251 4.86967 Alpha virt. eigenvalues -- 4.89090 4.91314 4.93480 4.94447 4.96474 Alpha virt. eigenvalues -- 4.97131 4.98692 4.99972 5.01462 5.02744 Alpha virt. eigenvalues -- 5.03057 5.05237 5.06997 5.07829 5.10431 Alpha virt. eigenvalues -- 5.11580 5.13475 5.13868 5.15916 5.16253 Alpha virt. eigenvalues -- 5.18519 5.20579 5.22083 5.23029 5.24739 Alpha virt. eigenvalues -- 5.28378 5.29090 5.33160 5.35539 5.38135 Alpha virt. eigenvalues -- 5.39731 5.40702 5.41904 5.44704 5.49453 Alpha virt. eigenvalues -- 5.49736 5.51094 5.53119 5.55451 5.57976 Alpha virt. eigenvalues -- 5.59060 5.61478 5.65192 5.68004 5.69641 Alpha virt. eigenvalues -- 5.72692 5.74780 5.81210 5.85024 5.88404 Alpha virt. eigenvalues -- 5.89506 5.91408 5.92263 5.95397 5.96073 Alpha virt. eigenvalues -- 5.98350 6.00310 6.02695 6.09211 6.12256 Alpha virt. eigenvalues -- 6.15587 6.20735 6.23775 6.29735 6.33149 Alpha virt. eigenvalues -- 6.42078 6.44743 6.45225 6.47378 6.48917 Alpha virt. eigenvalues -- 6.49905 6.50885 6.51935 6.55566 6.55851 Alpha virt. eigenvalues -- 6.59874 6.62091 6.63649 6.66005 6.66715 Alpha virt. eigenvalues -- 6.67603 6.70841 6.73179 6.75595 6.78280 Alpha virt. eigenvalues -- 6.86079 6.91744 6.92424 6.94484 6.95723 Alpha virt. eigenvalues -- 6.97823 6.99379 7.00835 7.01919 7.02906 Alpha virt. eigenvalues -- 7.03344 7.07090 7.16348 7.19710 7.20484 Alpha virt. eigenvalues -- 7.22690 7.30908 7.33916 7.40955 7.45701 Alpha virt. eigenvalues -- 7.54487 7.57206 7.65983 7.67401 7.82449 Alpha virt. eigenvalues -- 7.93492 7.96364 8.15999 8.37991 8.51047 Alpha virt. eigenvalues -- 8.60262 13.75033 14.48872 14.98888 15.49068 Alpha virt. eigenvalues -- 17.22350 17.34303 17.95865 18.21723 18.78786 Beta occ. eigenvalues -- -19.35661 -19.35037 -19.31314 -19.31203 -10.37884 Beta occ. eigenvalues -- -10.37516 -10.31034 -10.30608 -10.28774 -1.25868 Beta occ. eigenvalues -- -1.23825 -1.02148 -0.97100 -0.89935 -0.86539 Beta occ. eigenvalues -- -0.79782 -0.73694 -0.68661 -0.65981 -0.61238 Beta occ. eigenvalues -- -0.60226 -0.57086 -0.55715 -0.53851 -0.51220 Beta occ. eigenvalues -- -0.50400 -0.50302 -0.48932 -0.47987 -0.46605 Beta occ. eigenvalues -- -0.45625 -0.44033 -0.43517 -0.41480 -0.36660 Beta occ. eigenvalues -- -0.29870 Beta virt. eigenvalues -- -0.10785 0.02480 0.03287 0.03744 0.04324 Beta virt. eigenvalues -- 0.05279 0.05560 0.05786 0.06447 0.06771 Beta virt. eigenvalues -- 0.07942 0.08424 0.09421 0.10086 0.10581 Beta virt. eigenvalues -- 0.10849 0.11087 0.11683 0.12135 0.12688 Beta virt. eigenvalues -- 0.12893 0.13260 0.13502 0.14475 0.14754 Beta virt. eigenvalues -- 0.14969 0.15312 0.15650 0.16661 0.17019 Beta virt. eigenvalues -- 0.17498 0.18290 0.18873 0.19435 0.20000 Beta virt. eigenvalues -- 0.20306 0.20974 0.21361 0.21531 0.22408 Beta virt. eigenvalues -- 0.23075 0.23875 0.24267 0.24439 0.25135 Beta virt. eigenvalues -- 0.25570 0.25884 0.26508 0.27355 0.27481 Beta virt. eigenvalues -- 0.27571 0.28588 0.28943 0.29196 0.29491 Beta virt. eigenvalues -- 0.29848 0.30661 0.31457 0.32149 0.32547 Beta virt. eigenvalues -- 0.33171 0.33446 0.33773 0.34140 0.34454 Beta virt. eigenvalues -- 0.35838 0.36224 0.36507 0.37237 0.37337 Beta virt. eigenvalues -- 0.37998 0.38509 0.39190 0.39416 0.39770 Beta virt. eigenvalues -- 0.40297 0.40604 0.40881 0.41219 0.41431 Beta virt. eigenvalues -- 0.42208 0.42624 0.43197 0.43528 0.43915 Beta virt. eigenvalues -- 0.44295 0.44808 0.45374 0.45723 0.46025 Beta virt. eigenvalues -- 0.47770 0.47877 0.48927 0.49020 0.49424 Beta virt. eigenvalues -- 0.50032 0.50510 0.51089 0.51544 0.51802 Beta virt. eigenvalues -- 0.52397 0.53380 0.53704 0.54182 0.54562 Beta virt. eigenvalues -- 0.54915 0.55859 0.56332 0.56903 0.57047 Beta virt. eigenvalues -- 0.57845 0.58757 0.60044 0.60136 0.61071 Beta virt. eigenvalues -- 0.61570 0.61724 0.62146 0.63081 0.64474 Beta virt. eigenvalues -- 0.65028 0.66035 0.67022 0.68402 0.68879 Beta virt. eigenvalues -- 0.69679 0.69819 0.71118 0.71969 0.72519 Beta virt. eigenvalues -- 0.73146 0.73496 0.73795 0.74736 0.76488 Beta virt. eigenvalues -- 0.76678 0.76976 0.77602 0.79136 0.79413 Beta virt. eigenvalues -- 0.79455 0.80154 0.80781 0.81835 0.82772 Beta virt. eigenvalues -- 0.83103 0.83703 0.83975 0.84967 0.85333 Beta virt. eigenvalues -- 0.86156 0.86691 0.87092 0.87698 0.88566 Beta virt. eigenvalues -- 0.89160 0.90084 0.90770 0.90887 0.91224 Beta virt. eigenvalues -- 0.91938 0.92795 0.93757 0.94319 0.95099 Beta virt. eigenvalues -- 0.95561 0.95918 0.96188 0.96653 0.97202 Beta virt. eigenvalues -- 0.97987 0.98801 0.99433 1.00046 1.00560 Beta virt. eigenvalues -- 1.00785 1.01616 1.03257 1.03556 1.04134 Beta virt. eigenvalues -- 1.05279 1.06277 1.06678 1.07540 1.07605 Beta virt. eigenvalues -- 1.09178 1.09398 1.10169 1.10934 1.11251 Beta virt. eigenvalues -- 1.12184 1.12314 1.12456 1.13677 1.14801 Beta virt. eigenvalues -- 1.15614 1.16722 1.16974 1.17394 1.18663 Beta virt. eigenvalues -- 1.18966 1.19970 1.20400 1.21749 1.22180 Beta virt. eigenvalues -- 1.23221 1.23851 1.24359 1.25206 1.26090 Beta virt. eigenvalues -- 1.26988 1.27518 1.28760 1.29099 1.29568 Beta virt. eigenvalues -- 1.30834 1.31708 1.31998 1.33782 1.33917 Beta virt. eigenvalues -- 1.35558 1.36442 1.36988 1.37661 1.38335 Beta virt. eigenvalues -- 1.39160 1.39869 1.40436 1.41096 1.42099 Beta virt. eigenvalues -- 1.42872 1.43798 1.44755 1.45725 1.46012 Beta virt. eigenvalues -- 1.47013 1.47434 1.48676 1.49442 1.50176 Beta virt. eigenvalues -- 1.51273 1.51421 1.52821 1.53710 1.54179 Beta virt. eigenvalues -- 1.54559 1.55054 1.55790 1.56035 1.56499 Beta virt. eigenvalues -- 1.57590 1.58474 1.59437 1.59703 1.60288 Beta virt. eigenvalues -- 1.61133 1.61801 1.62182 1.62954 1.64407 Beta virt. eigenvalues -- 1.65331 1.65795 1.66199 1.66585 1.67735 Beta virt. eigenvalues -- 1.68298 1.69319 1.69897 1.70623 1.71347 Beta virt. eigenvalues -- 1.72622 1.74127 1.74519 1.75270 1.75884 Beta virt. eigenvalues -- 1.76399 1.77199 1.78254 1.78982 1.79103 Beta virt. eigenvalues -- 1.80798 1.80870 1.82222 1.83868 1.84381 Beta virt. eigenvalues -- 1.84910 1.86035 1.88079 1.88827 1.89452 Beta virt. eigenvalues -- 1.89804 1.90383 1.91399 1.93111 1.93181 Beta virt. eigenvalues -- 1.94178 1.95394 1.95849 1.97431 1.99527 Beta virt. eigenvalues -- 1.99982 2.00425 2.01790 2.03833 2.04796 Beta virt. eigenvalues -- 2.06127 2.07145 2.08383 2.09018 2.10530 Beta virt. eigenvalues -- 2.11521 2.11941 2.12829 2.14024 2.14390 Beta virt. eigenvalues -- 2.15243 2.16432 2.17473 2.18314 2.20023 Beta virt. eigenvalues -- 2.20178 2.22026 2.22888 2.24652 2.24870 Beta virt. eigenvalues -- 2.26569 2.27370 2.29579 2.29828 2.31996 Beta virt. eigenvalues -- 2.33219 2.34642 2.35880 2.36220 2.37639 Beta virt. eigenvalues -- 2.38944 2.41046 2.42926 2.43429 2.45061 Beta virt. eigenvalues -- 2.46954 2.47765 2.50103 2.50764 2.53990 Beta virt. eigenvalues -- 2.55204 2.56024 2.57183 2.57801 2.58680 Beta virt. eigenvalues -- 2.60295 2.60676 2.63339 2.64026 2.67099 Beta virt. eigenvalues -- 2.69472 2.72193 2.73224 2.74555 2.76170 Beta virt. eigenvalues -- 2.76937 2.78678 2.80715 2.82543 2.83053 Beta virt. eigenvalues -- 2.86580 2.88275 2.89685 2.91026 2.93979 Beta virt. eigenvalues -- 2.95239 2.97122 2.99205 3.00811 3.02710 Beta virt. eigenvalues -- 3.08713 3.09435 3.10267 3.11576 3.13426 Beta virt. eigenvalues -- 3.16470 3.18172 3.19678 3.21073 3.22038 Beta virt. eigenvalues -- 3.22951 3.23839 3.24836 3.26911 3.27378 Beta virt. eigenvalues -- 3.28912 3.29378 3.31922 3.34330 3.35986 Beta virt. eigenvalues -- 3.36443 3.37948 3.39947 3.41127 3.41449 Beta virt. eigenvalues -- 3.42235 3.42691 3.44974 3.46722 3.48078 Beta virt. eigenvalues -- 3.49159 3.49613 3.50330 3.51185 3.51943 Beta virt. eigenvalues -- 3.53605 3.55187 3.56179 3.56728 3.58620 Beta virt. eigenvalues -- 3.59760 3.61305 3.61815 3.64771 3.66289 Beta virt. eigenvalues -- 3.66903 3.67711 3.69771 3.70096 3.72143 Beta virt. eigenvalues -- 3.72494 3.73896 3.74270 3.75455 3.76660 Beta virt. eigenvalues -- 3.77958 3.78829 3.81256 3.81870 3.84471 Beta virt. eigenvalues -- 3.86611 3.87369 3.90159 3.91718 3.92489 Beta virt. eigenvalues -- 3.93421 3.93520 3.95048 3.96331 3.98892 Beta virt. eigenvalues -- 3.99688 4.00436 4.01538 4.02086 4.03845 Beta virt. eigenvalues -- 4.04440 4.05181 4.06195 4.06604 4.10606 Beta virt. eigenvalues -- 4.10875 4.12969 4.14710 4.15120 4.17343 Beta virt. eigenvalues -- 4.17650 4.20844 4.22688 4.24703 4.26083 Beta virt. eigenvalues -- 4.26415 4.27547 4.30198 4.31238 4.32284 Beta virt. eigenvalues -- 4.33939 4.34889 4.37191 4.39451 4.39975 Beta virt. eigenvalues -- 4.41391 4.42520 4.44521 4.45738 4.46807 Beta virt. eigenvalues -- 4.46981 4.49134 4.50551 4.51817 4.53646 Beta virt. eigenvalues -- 4.56161 4.57787 4.58937 4.59329 4.60535 Beta virt. eigenvalues -- 4.61838 4.62416 4.65549 4.66120 4.67118 Beta virt. eigenvalues -- 4.71184 4.72040 4.73140 4.74766 4.77066 Beta virt. eigenvalues -- 4.78475 4.81007 4.82835 4.84133 4.86340 Beta virt. eigenvalues -- 4.87321 4.89363 4.91433 4.93676 4.94588 Beta virt. eigenvalues -- 4.96752 4.97219 4.98854 5.00177 5.01659 Beta virt. eigenvalues -- 5.02879 5.03413 5.05674 5.07055 5.07894 Beta virt. eigenvalues -- 5.10633 5.11700 5.13575 5.13953 5.16089 Beta virt. eigenvalues -- 5.16337 5.18662 5.20662 5.22128 5.23171 Beta virt. eigenvalues -- 5.24844 5.28455 5.29225 5.33258 5.35612 Beta virt. eigenvalues -- 5.38202 5.39799 5.40779 5.41953 5.44754 Beta virt. eigenvalues -- 5.49505 5.49802 5.51191 5.53188 5.55563 Beta virt. eigenvalues -- 5.58559 5.59424 5.61637 5.65513 5.68286 Beta virt. eigenvalues -- 5.69844 5.72944 5.74874 5.81501 5.85233 Beta virt. eigenvalues -- 5.88476 5.89829 5.91494 5.92537 5.95664 Beta virt. eigenvalues -- 5.96309 5.98433 6.00553 6.03147 6.09626 Beta virt. eigenvalues -- 6.13330 6.16648 6.22295 6.24143 6.30653 Beta virt. eigenvalues -- 6.33888 6.42583 6.45214 6.45714 6.48177 Beta virt. eigenvalues -- 6.50134 6.50570 6.51743 6.52399 6.55784 Beta virt. eigenvalues -- 6.56205 6.60915 6.63336 6.64632 6.67155 Beta virt. eigenvalues -- 6.67381 6.68500 6.71663 6.74210 6.76594 Beta virt. eigenvalues -- 6.79227 6.87797 6.93671 6.94537 6.96295 Beta virt. eigenvalues -- 6.98079 6.99851 7.00615 7.02622 7.02842 Beta virt. eigenvalues -- 7.04544 7.05305 7.08614 7.17600 7.20882 Beta virt. eigenvalues -- 7.21508 7.23850 7.32606 7.36024 7.42134 Beta virt. eigenvalues -- 7.47455 7.56033 7.58239 7.66758 7.68095 Beta virt. eigenvalues -- 7.83215 7.94223 7.96997 8.16781 8.38531 Beta virt. eigenvalues -- 8.51597 8.60725 13.76461 14.50283 14.99685 Beta virt. eigenvalues -- 15.49776 17.22368 17.34320 17.95886 18.21752 Beta virt. eigenvalues -- 18.78822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.349478 0.394145 0.420798 0.475615 -0.323476 -0.223556 2 H 0.394145 0.434481 -0.024905 -0.004986 -0.029364 -0.008069 3 H 0.420798 -0.024905 0.365700 0.011587 -0.019238 -0.012265 4 H 0.475615 -0.004986 0.011587 0.363322 -0.041608 -0.028076 5 C -0.323476 -0.029364 -0.019238 -0.041608 6.065337 0.339626 6 H -0.223556 -0.008069 -0.012265 -0.028076 0.339626 0.666133 7 C 0.002167 -0.102354 0.017104 0.002647 -0.345721 -0.024520 8 H 0.013194 0.005151 -0.003318 -0.000104 -0.013552 -0.030266 9 C -0.031715 0.022836 -0.002218 -0.002695 0.052434 0.003275 10 H -0.000116 0.002092 -0.000040 -0.000079 -0.013378 -0.001534 11 H -0.011879 0.007765 -0.003111 -0.001361 -0.017298 0.010606 12 C 0.014148 0.001254 0.000531 -0.000262 -0.038937 -0.000307 13 H 0.001366 0.000515 0.000142 -0.000028 -0.000386 0.000180 14 H 0.000634 -0.000125 -0.000033 -0.000043 -0.004039 -0.000002 15 H 0.000633 0.000071 0.000009 0.000015 0.003715 -0.000146 16 O 0.062443 0.017467 -0.009977 0.021161 -0.163085 -0.107611 17 O -0.001155 -0.002039 0.002390 -0.002599 -0.024875 0.031242 18 H 0.017613 -0.000528 0.001085 0.000543 -0.026107 -0.010236 19 O 0.006898 0.007982 -0.004416 -0.000845 0.071106 0.044190 20 O -0.008781 -0.002558 0.001136 -0.000435 0.050840 -0.017621 7 8 9 10 11 12 1 C 0.002167 0.013194 -0.031715 -0.000116 -0.011879 0.014148 2 H -0.102354 0.005151 0.022836 0.002092 0.007765 0.001254 3 H 0.017104 -0.003318 -0.002218 -0.000040 -0.003111 0.000531 4 H 0.002647 -0.000104 -0.002695 -0.000079 -0.001361 -0.000262 5 C -0.345721 -0.013552 0.052434 -0.013378 -0.017298 -0.038937 6 H -0.024520 -0.030266 0.003275 -0.001534 0.010606 -0.000307 7 C 6.599910 0.156549 -0.316242 -0.009202 -0.017218 0.042788 8 H 0.156549 0.578043 -0.092532 0.007422 0.007256 -0.014576 9 C -0.316242 -0.092532 5.927888 0.405541 0.353002 -0.023405 10 H -0.009202 0.007422 0.405541 0.489600 -0.065293 -0.036908 11 H -0.017218 0.007256 0.353002 -0.065293 0.446448 -0.034626 12 C 0.042788 -0.014576 -0.023405 -0.036908 -0.034626 5.931140 13 H -0.008995 -0.006897 0.018963 -0.001024 -0.000594 0.385541 14 H 0.005664 -0.002383 -0.035550 0.006282 -0.008651 0.416855 15 H -0.046144 -0.010513 0.029814 -0.009429 0.002058 0.382172 16 O 0.065075 -0.001104 0.026590 -0.023968 0.015836 -0.005388 17 O -0.049564 -0.010662 0.016930 -0.023688 0.014051 -0.000270 18 H -0.053608 -0.001971 0.018933 -0.003944 -0.005231 0.011961 19 O -0.441277 -0.008849 0.083235 0.005501 -0.005240 0.003974 20 O -0.048573 -0.004836 -0.015265 0.011085 0.002370 -0.005047 13 14 15 16 17 18 1 C 0.001366 0.000634 0.000633 0.062443 -0.001155 0.017613 2 H 0.000515 -0.000125 0.000071 0.017467 -0.002039 -0.000528 3 H 0.000142 -0.000033 0.000009 -0.009977 0.002390 0.001085 4 H -0.000028 -0.000043 0.000015 0.021161 -0.002599 0.000543 5 C -0.000386 -0.004039 0.003715 -0.163085 -0.024875 -0.026107 6 H 0.000180 -0.000002 -0.000146 -0.107611 0.031242 -0.010236 7 C -0.008995 0.005664 -0.046144 0.065075 -0.049564 -0.053608 8 H -0.006897 -0.002383 -0.010513 -0.001104 -0.010662 -0.001971 9 C 0.018963 -0.035550 0.029814 0.026590 0.016930 0.018933 10 H -0.001024 0.006282 -0.009429 -0.023968 -0.023688 -0.003944 11 H -0.000594 -0.008651 0.002058 0.015836 0.014051 -0.005231 12 C 0.385541 0.416855 0.382172 -0.005388 -0.000270 0.011961 13 H 0.347592 -0.002185 0.008944 -0.000260 0.000372 0.000457 14 H -0.002185 0.364967 -0.000498 0.000198 -0.000718 -0.000098 15 H 0.008944 -0.000498 0.342989 -0.001189 0.000398 0.002527 16 O -0.000260 0.000198 -0.001189 8.706599 -0.263837 0.040672 17 O 0.000372 -0.000718 0.000398 -0.263837 8.849852 0.053265 18 H 0.000457 -0.000098 0.002527 0.040672 0.053265 0.442524 19 O -0.003484 0.004423 0.004204 0.007667 0.019683 0.038223 20 O 0.000120 -0.000344 0.009174 0.001673 -0.173559 0.064712 19 20 1 C 0.006898 -0.008781 2 H 0.007982 -0.002558 3 H -0.004416 0.001136 4 H -0.000845 -0.000435 5 C 0.071106 0.050840 6 H 0.044190 -0.017621 7 C -0.441277 -0.048573 8 H -0.008849 -0.004836 9 C 0.083235 -0.015265 10 H 0.005501 0.011085 11 H -0.005240 0.002370 12 C 0.003974 -0.005047 13 H -0.003484 0.000120 14 H 0.004423 -0.000344 15 H 0.004204 0.009174 16 O 0.007667 0.001673 17 O 0.019683 -0.173559 18 H 0.038223 0.064712 19 O 8.902731 -0.252609 20 O -0.252609 8.831090 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003356 -0.003922 -0.000106 0.001633 -0.002452 -0.006409 2 H -0.003922 -0.003119 0.002198 -0.001400 0.004663 0.000781 3 H -0.000106 0.002198 -0.001678 0.000117 0.000084 0.000337 4 H 0.001633 -0.001400 0.000117 0.003046 -0.004138 -0.004150 5 C -0.002452 0.004663 0.000084 -0.004138 -0.005801 0.010030 6 H -0.006409 0.000781 0.000337 -0.004150 0.010030 0.047409 7 C 0.002646 0.001603 -0.002798 0.003201 -0.001015 -0.016402 8 H 0.001771 0.000362 0.000057 0.000065 -0.000038 -0.003333 9 C -0.003281 -0.001161 0.000213 0.000156 -0.002956 0.001508 10 H -0.000941 -0.000010 0.000039 0.000033 0.000131 0.000437 11 H 0.000829 0.000228 0.000448 -0.000450 -0.002294 0.001366 12 C -0.000103 0.000034 -0.000001 -0.000013 -0.000253 -0.000557 13 H -0.000012 -0.000008 -0.000025 0.000009 -0.000268 -0.000012 14 H 0.000111 -0.000004 0.000015 -0.000003 -0.000285 0.000036 15 H 0.000036 -0.000030 0.000010 0.000015 0.000380 -0.000138 16 O 0.006595 -0.000884 0.000581 0.003188 -0.018256 -0.024591 17 O -0.001680 0.000168 -0.000104 -0.000601 0.009459 0.012709 18 H -0.000085 0.000037 -0.000122 0.000012 0.003608 -0.000712 19 O 0.000468 -0.000094 0.000479 -0.000438 0.010119 0.005594 20 O 0.000400 0.000118 -0.000170 0.000118 -0.008712 -0.006487 7 8 9 10 11 12 1 C 0.002646 0.001771 -0.003281 -0.000941 0.000829 -0.000103 2 H 0.001603 0.000362 -0.001161 -0.000010 0.000228 0.000034 3 H -0.002798 0.000057 0.000213 0.000039 0.000448 -0.000001 4 H 0.003201 0.000065 0.000156 0.000033 -0.000450 -0.000013 5 C -0.001015 -0.000038 -0.002956 0.000131 -0.002294 -0.000253 6 H -0.016402 -0.003333 0.001508 0.000437 0.001366 -0.000557 7 C 0.002938 -0.000181 0.010224 -0.004178 -0.003889 0.004951 8 H -0.000181 -0.001342 -0.001686 -0.000465 -0.002877 0.002101 9 C 0.010224 -0.001686 0.020428 0.005020 0.000351 -0.004671 10 H -0.004178 -0.000465 0.005020 0.001615 0.002366 -0.000801 11 H -0.003889 -0.002877 0.000351 0.002366 0.007963 -0.005457 12 C 0.004951 0.002101 -0.004671 -0.000801 -0.005457 0.003488 13 H 0.000221 -0.000041 0.000234 -0.000136 -0.000785 0.000590 14 H 0.000612 0.000369 -0.000519 -0.001230 0.003192 -0.000244 15 H 0.000553 0.000047 -0.000348 0.000236 -0.000718 -0.000470 16 O 0.012288 -0.000082 -0.000589 -0.000870 0.006970 -0.000637 17 O -0.010013 0.000178 -0.000663 0.001738 -0.004728 0.001427 18 H 0.004101 0.000315 -0.001552 0.000241 -0.000857 -0.000269 19 O -0.015979 0.002455 -0.008836 0.000114 -0.000788 0.002206 20 O 0.012974 -0.000095 -0.000960 0.000585 0.001422 -0.002088 13 14 15 16 17 18 1 C -0.000012 0.000111 0.000036 0.006595 -0.001680 -0.000085 2 H -0.000008 -0.000004 -0.000030 -0.000884 0.000168 0.000037 3 H -0.000025 0.000015 0.000010 0.000581 -0.000104 -0.000122 4 H 0.000009 -0.000003 0.000015 0.003188 -0.000601 0.000012 5 C -0.000268 -0.000285 0.000380 -0.018256 0.009459 0.003608 6 H -0.000012 0.000036 -0.000138 -0.024591 0.012709 -0.000712 7 C 0.000221 0.000612 0.000553 0.012288 -0.010013 0.004101 8 H -0.000041 0.000369 0.000047 -0.000082 0.000178 0.000315 9 C 0.000234 -0.000519 -0.000348 -0.000589 -0.000663 -0.001552 10 H -0.000136 -0.001230 0.000236 -0.000870 0.001738 0.000241 11 H -0.000785 0.003192 -0.000718 0.006970 -0.004728 -0.000857 12 C 0.000590 -0.000244 -0.000470 -0.000637 0.001427 -0.000269 13 H 0.000422 -0.000528 0.000223 -0.000053 0.000067 0.000003 14 H -0.000528 -0.000808 0.000525 -0.000003 0.000083 0.000014 15 H 0.000223 0.000525 -0.000354 0.000030 -0.000065 -0.000144 16 O -0.000053 -0.000003 0.000030 0.267606 -0.069274 -0.000543 17 O 0.000067 0.000083 -0.000065 -0.069274 0.407502 -0.003033 18 H 0.000003 0.000014 -0.000144 -0.000543 -0.003033 -0.017576 19 O 0.000283 -0.001414 0.001570 -0.004976 0.006796 -0.002699 20 O -0.000140 0.000458 -0.001070 0.007315 -0.019772 0.003540 19 20 1 C 0.000468 0.000400 2 H -0.000094 0.000118 3 H 0.000479 -0.000170 4 H -0.000438 0.000118 5 C 0.010119 -0.008712 6 H 0.005594 -0.006487 7 C -0.015979 0.012974 8 H 0.002455 -0.000095 9 C -0.008836 -0.000960 10 H 0.000114 0.000585 11 H -0.000788 0.001422 12 C 0.002206 -0.002088 13 H 0.000283 -0.000140 14 H -0.001414 0.000458 15 H 0.001570 -0.001070 16 O -0.004976 0.007315 17 O 0.006796 -0.019772 18 H -0.002699 0.003540 19 O 0.234457 -0.059072 20 O -0.059072 0.378790 Mulliken charges and spin densities: 1 2 1 C -1.158457 -0.001146 2 H 0.281168 -0.000442 3 H 0.259038 -0.000428 4 H 0.208230 0.000399 5 C 0.478007 -0.007997 6 H 0.368957 0.017418 7 C 0.571514 0.001857 8 H 0.433949 -0.002419 9 C -0.439821 0.010912 10 H 0.261079 0.003924 11 H 0.311108 0.002293 12 C -1.030637 -0.000767 13 H 0.259661 0.000044 14 H 0.255646 0.000378 15 H 0.281195 0.000289 16 O -0.388960 0.183816 17 O -0.435216 0.330192 18 H 0.409209 -0.015720 19 O -0.483098 0.170247 20 O -0.442571 0.307152 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.410021 -0.001617 5 C 0.846963 0.009420 7 C 1.005463 -0.000563 9 C 0.132367 0.017129 12 C -0.234136 -0.000056 16 O -0.388960 0.183816 17 O -0.435216 0.330192 19 O -0.483098 0.170247 20 O -0.033362 0.291432 APT charges: 1 1 C -2.433676 2 H 0.494343 3 H 0.626848 4 H 0.795989 5 C 0.099873 6 H 0.736438 7 C -0.217358 8 H 0.718572 9 C -0.485279 10 H 0.412310 11 H 0.525522 12 C -2.411297 13 H 0.683845 14 H 0.855104 15 H 0.520776 16 O -0.219148 17 O -0.540790 18 H 0.633819 19 O -0.273396 20 O -0.522493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.516496 5 C 0.836311 7 C 0.501213 9 C 0.452553 12 C -0.351572 16 O -0.219148 17 O -0.540790 19 O -0.273396 20 O 0.111325 Electronic spatial extent (au): = 1265.3110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1311 Y= -4.0170 Z= -0.9701 Tot= 4.1346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9313 YY= -56.9854 ZZ= -56.9252 XY= -0.6911 XZ= -5.4431 YZ= 1.7696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3493 YY= -0.7048 ZZ= -0.6445 XY= -0.6911 XZ= -5.4431 YZ= 1.7696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0966 YYY= 2.3236 ZZZ= -1.6727 XYY= 5.1402 XXY= -2.2222 XXZ= -4.2193 XZZ= -0.3727 YZZ= -2.0121 YYZ= 1.4625 XYZ= -3.3005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -801.8911 YYYY= -537.3953 ZZZZ= -272.1899 XXXY= -13.2279 XXXZ= -1.0437 YYYX= 0.7454 YYYZ= 6.5115 ZZZX= 2.4020 ZZZY= 0.7776 XXYY= -224.7852 XXZZ= -182.2155 YYZZ= -134.7764 XXYZ= -3.1587 YYXZ= -0.6577 ZZXY= 0.1123 N-N= 5.160219898708D+02 E-N=-2.198207705331D+03 KE= 4.946351265724D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.046 -9.791 106.855 30.943 -2.299 109.938 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00068 -0.76209 -0.27193 -0.25421 2 H(1) -0.00009 -0.40408 -0.14419 -0.13479 3 H(1) -0.00024 -1.05356 -0.37594 -0.35143 4 H(1) -0.00004 -0.16116 -0.05751 -0.05376 5 C(13) -0.00261 -2.93788 -1.04831 -0.97997 6 H(1) 0.00540 24.15080 8.61761 8.05584 7 C(13) -0.00044 -0.49860 -0.17791 -0.16632 8 H(1) -0.00057 -2.54207 -0.90707 -0.84794 9 C(13) 0.00443 4.98224 1.77779 1.66190 10 H(1) -0.00024 -1.06970 -0.38170 -0.35681 11 H(1) 0.00052 2.34034 0.83509 0.78065 12 C(13) -0.00101 -1.13729 -0.40581 -0.37936 13 H(1) 0.00001 0.03847 0.01373 0.01283 14 H(1) 0.00028 1.25437 0.44759 0.41841 15 H(1) -0.00002 -0.09126 -0.03256 -0.03044 16 O(17) 0.02772 -16.80449 -5.99626 -5.60537 17 O(17) 0.02664 -16.14964 -5.76259 -5.38694 18 H(1) -0.00355 -15.88832 -5.66935 -5.29977 19 O(17) 0.02517 -15.25623 -5.44380 -5.08893 20 O(17) 0.02618 -15.87251 -5.66371 -5.29450 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003354 0.004849 -0.001496 2 Atom -0.002477 0.005041 -0.002565 3 Atom -0.001566 0.002206 -0.000640 4 Atom -0.000797 0.002487 -0.001690 5 Atom 0.015444 -0.009653 -0.005790 6 Atom -0.001442 -0.003156 0.004598 7 Atom 0.021548 -0.005419 -0.016128 8 Atom -0.003744 0.007158 -0.003413 9 Atom -0.006375 -0.007666 0.014041 10 Atom 0.002454 -0.002601 0.000146 11 Atom 0.000139 0.002904 -0.003043 12 Atom 0.002050 -0.000363 -0.001688 13 Atom 0.000809 0.000711 -0.001521 14 Atom 0.001103 -0.000482 -0.000621 15 Atom 0.003921 -0.001799 -0.002122 16 Atom 0.591549 -0.387837 -0.203711 17 Atom 0.624662 -0.586801 -0.037861 18 Atom 0.015811 -0.036003 0.020192 19 Atom 0.417937 -0.441033 0.023096 20 Atom 0.381207 -0.714009 0.332802 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002121 -0.000054 0.003249 2 Atom -0.000572 0.000340 0.001033 3 Atom -0.001252 -0.000311 0.002316 4 Atom -0.003447 -0.001226 0.002350 5 Atom -0.003990 -0.002102 0.006941 6 Atom -0.004509 -0.000590 0.002636 7 Atom 0.007095 -0.002993 -0.002668 8 Atom 0.001926 0.002034 0.003054 9 Atom 0.008975 -0.011830 -0.017076 10 Atom 0.003973 -0.002886 -0.003183 11 Atom 0.001977 -0.000655 -0.002814 12 Atom 0.002502 -0.001619 -0.001189 13 Atom 0.002419 0.000033 -0.000329 14 Atom 0.001509 -0.001083 -0.000954 15 Atom 0.002790 -0.001712 -0.000884 16 Atom 0.383334 -0.534681 -0.174781 17 Atom 0.495529 -0.994811 -0.369475 18 Atom -0.020685 0.056907 -0.023754 19 Atom -0.035023 -0.645739 -0.005677 20 Atom 0.183230 -1.074913 -0.178110 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -0.561 -0.200 -0.187 0.8511 0.3429 -0.3976 1 C(13) Bbb -0.0024 -0.326 -0.116 -0.109 0.4872 -0.2337 0.8414 Bcc 0.0066 0.887 0.317 0.296 -0.1956 0.9098 0.3659 Baa -0.0030 -1.617 -0.577 -0.539 -0.6209 -0.1427 0.7708 2 H(1) Bbb -0.0022 -1.166 -0.416 -0.389 0.7809 -0.0274 0.6241 Bcc 0.0052 2.782 0.993 0.928 -0.0680 0.9894 0.1284 Baa -0.0022 -1.189 -0.424 -0.397 0.6476 0.4882 -0.5850 3 H(1) Bbb -0.0016 -0.834 -0.298 -0.278 0.7273 -0.1674 0.6656 Bcc 0.0038 2.023 0.722 0.675 -0.2270 0.8565 0.4635 Baa -0.0031 -1.639 -0.585 -0.547 0.6879 0.5995 -0.4092 4 H(1) Bbb -0.0025 -1.359 -0.485 -0.453 0.5312 -0.0316 0.8467 Bcc 0.0056 2.998 1.070 1.000 -0.4947 0.7997 0.3402 Baa -0.0151 -2.020 -0.721 -0.674 0.0648 0.8055 -0.5891 5 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 0.2311 0.5622 0.7941 Bcc 0.0165 2.219 0.792 0.740 0.9708 -0.1876 -0.1497 Baa -0.0071 -3.806 -1.358 -1.269 0.6052 0.7827 -0.1454 6 H(1) Bbb 0.0011 0.588 0.210 0.196 0.7336 -0.4773 0.4838 Bcc 0.0060 3.217 1.148 1.073 -0.3092 0.3995 0.8630 Baa -0.0168 -2.255 -0.805 -0.752 0.0383 0.2053 0.9780 7 C(13) Bbb -0.0068 -0.914 -0.326 -0.305 -0.2570 0.9478 -0.1889 Bcc 0.0236 3.169 1.131 1.057 0.9656 0.2441 -0.0891 Baa -0.0057 -3.022 -1.078 -1.008 -0.6934 -0.0668 0.7175 8 H(1) Bbb -0.0028 -1.487 -0.531 -0.496 0.6938 -0.3308 0.6397 Bcc 0.0085 4.509 1.609 1.504 0.1946 0.9413 0.2757 Baa -0.0178 -2.389 -0.853 -0.797 -0.3284 0.8778 0.3487 9 C(13) Bbb -0.0117 -1.564 -0.558 -0.522 0.8647 0.1308 0.4850 Bcc 0.0295 3.953 1.411 1.319 -0.3802 -0.4608 0.8020 Baa -0.0053 -2.829 -1.009 -0.943 -0.3238 0.8815 0.3436 10 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 0.6128 -0.0813 0.7860 Bcc 0.0071 3.775 1.347 1.259 0.7208 0.4651 -0.5139 Baa -0.0042 -2.223 -0.793 -0.742 -0.0325 0.3773 0.9255 11 H(1) Bbb -0.0008 -0.406 -0.145 -0.135 0.9167 -0.3578 0.1781 Bcc 0.0049 2.629 0.938 0.877 0.3983 0.8542 -0.3343 Baa -0.0024 -0.322 -0.115 -0.107 0.1043 0.4027 0.9094 12 C(13) Bbb -0.0019 -0.254 -0.091 -0.085 -0.5923 0.7597 -0.2685 Bcc 0.0043 0.576 0.206 0.192 0.7989 0.5106 -0.3178 Baa -0.0019 -0.993 -0.354 -0.331 -0.5340 0.5809 0.6144 13 H(1) Bbb -0.0013 -0.709 -0.253 -0.236 0.4561 -0.4139 0.7878 Bcc 0.0032 1.701 0.607 0.568 0.7119 0.7009 -0.0439 Baa -0.0016 -0.836 -0.298 -0.279 -0.2345 0.8054 0.5444 14 H(1) Bbb -0.0011 -0.572 -0.204 -0.191 0.5928 -0.3254 0.7367 Bcc 0.0026 1.407 0.502 0.469 0.7704 0.4955 -0.4011 Baa -0.0030 -1.603 -0.572 -0.535 -0.2652 0.8883 0.3749 15 H(1) Bbb -0.0025 -1.351 -0.482 -0.451 0.3549 -0.2717 0.8946 Bcc 0.0055 2.954 1.054 0.985 0.8965 0.3703 -0.2432 Baa -0.5213 37.723 13.461 12.583 -0.3824 0.9132 -0.1412 16 O(17) Bbb -0.4677 33.840 12.075 11.288 0.3482 0.2840 0.8934 Bcc 0.9890 -71.563 -25.535 -23.871 0.8559 0.2924 -0.4265 Baa -0.7729 55.928 19.956 18.655 0.0746 0.8468 0.5266 17 O(17) Bbb -0.7500 54.273 19.366 18.104 0.6242 -0.4515 0.6376 Bcc 1.5230 -110.201 -39.322 -36.759 0.7777 0.2811 -0.5622 Baa -0.0447 -23.850 -8.510 -7.955 -0.0128 0.9353 0.3536 18 H(1) Bbb -0.0386 -20.569 -7.339 -6.861 0.7440 0.2452 -0.6216 Bcc 0.0833 44.419 15.850 14.816 0.6681 -0.2551 0.6990 Baa -0.4743 34.324 12.248 11.449 0.4795 0.6114 0.6295 19 O(17) Bbb -0.4219 30.526 10.893 10.182 -0.3518 0.7911 -0.5004 Bcc 0.8962 -64.850 -23.140 -21.632 0.8039 -0.0185 -0.5944 Baa -0.7440 53.838 19.211 17.958 -0.1033 0.9928 0.0610 20 O(17) Bbb -0.7182 51.966 18.543 17.334 0.6964 0.0284 0.7171 Bcc 1.4622 -105.803 -37.753 -35.292 0.7102 0.1166 -0.6943 --------------------------------------------------------------------------------- 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 -0.000647344 0.001037825 -0.000111628 2 1 0.000926551 0.002673502 -0.002276444 3 1 0.000419385 0.001814756 0.003590276 4 1 -0.003956578 0.000357613 -0.000474508 5 6 0.001194956 0.001302732 0.005891169 6 1 -0.001975458 -0.001614935 0.002163078 7 6 -0.002079961 0.006090403 -0.002278503 8 1 0.001099277 0.001694463 0.002617917 9 6 0.000860779 -0.000178956 -0.001176119 10 1 -0.000300730 -0.002148295 -0.002574290 11 1 -0.001340317 0.002953977 -0.001823309 12 6 0.000767614 -0.000036999 0.000078489 13 1 0.001249749 0.003138530 0.002323205 14 1 0.002184386 0.000862928 -0.003581568 15 1 0.002179542 -0.002905129 0.001428410 16 8 -0.008037121 0.015668034 -0.004734073 17 8 0.000336329 -0.018952024 -0.007638415 18 1 -0.001566979 -0.000281832 -0.001755635 19 8 0.009031513 0.006519372 0.012683956 20 8 -0.000345594 -0.017995964 -0.002352009 ------------------------------------------------------------------- Cartesian Forces: Max 0.018952024 RMS 0.005167450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021499481 RMS 0.003909582 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.29806 0.00173 0.00188 0.00244 0.00683 Eigenvalues --- 0.01023 0.01137 0.03131 0.03448 0.03684 Eigenvalues --- 0.03847 0.03872 0.04378 0.04492 0.04511 Eigenvalues --- 0.04561 0.05322 0.05739 0.06152 0.07183 Eigenvalues --- 0.07478 0.09226 0.10384 0.11724 0.12102 Eigenvalues --- 0.12313 0.13241 0.13702 0.14061 0.15279 Eigenvalues --- 0.15783 0.16293 0.17598 0.20041 0.20484 Eigenvalues --- 0.20767 0.22717 0.24118 0.26332 0.26961 Eigenvalues --- 0.28865 0.30132 0.30285 0.32437 0.32585 Eigenvalues --- 0.32779 0.33016 0.33060 0.33251 0.33409 Eigenvalues --- 0.33627 0.33767 0.33952 0.35886 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.59734 0.58196 0.34987 -0.34858 -0.13963 R10 A31 A33 A34 D43 1 0.11254 -0.05906 0.04935 0.04816 0.04426 RFO step: Lambda0=1.116267848D-05 Lambda=-4.63349818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02355651 RMS(Int)= 0.00008150 Iteration 2 RMS(Cart)= 0.00011370 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06923 -0.00356 0.00000 -0.01004 -0.01004 2.05919 R2 2.06903 -0.00402 0.00000 -0.01192 -0.01192 2.05711 R3 2.06685 -0.00398 0.00000 -0.01144 -0.01144 2.05542 R4 2.88229 -0.00670 0.00000 -0.02047 -0.02047 2.86183 R5 2.07444 -0.00325 0.00000 -0.00747 -0.00747 2.06697 R6 2.95645 -0.00781 0.00000 -0.01581 -0.01585 2.94061 R7 2.71094 -0.01035 0.00000 -0.03432 -0.03435 2.67659 R8 2.07277 -0.00323 0.00000 -0.00964 -0.00964 2.06313 R9 2.90111 -0.00760 0.00000 -0.01951 -0.01951 2.88160 R10 2.71473 -0.01136 0.00000 -0.03636 -0.03639 2.67834 R11 2.06738 -0.00331 0.00000 -0.00976 -0.00976 2.05762 R12 2.07467 -0.00371 0.00000 -0.01135 -0.01135 2.06332 R13 2.89534 -0.00644 0.00000 -0.01994 -0.01994 2.87540 R14 2.07415 -0.00406 0.00000 -0.01178 -0.01178 2.06237 R15 2.07058 -0.00427 0.00000 -0.01254 -0.01254 2.05804 R16 2.06878 -0.00385 0.00000 -0.01089 -0.01089 2.05788 R17 2.62348 -0.02150 0.00000 -0.05815 -0.05814 2.56534 R18 2.29230 -0.00586 0.00000 -0.03218 -0.03214 2.26016 R19 2.24167 -0.00807 0.00000 -0.02364 -0.02360 2.21807 R20 2.63204 -0.01920 0.00000 -0.05823 -0.05822 2.57382 A1 1.89592 0.00053 0.00000 0.00068 0.00067 1.89659 A2 1.89205 0.00063 0.00000 0.00204 0.00204 1.89409 A3 1.94533 -0.00088 0.00000 -0.00649 -0.00649 1.93884 A4 1.89141 0.00048 0.00000 0.00260 0.00260 1.89401 A5 1.91517 -0.00043 0.00000 0.00000 0.00000 1.91517 A6 1.92289 -0.00027 0.00000 0.00141 0.00141 1.92430 A7 1.93430 0.00071 0.00000 0.00511 0.00504 1.93933 A8 1.96510 -0.00073 0.00000 -0.00883 -0.00881 1.95629 A9 1.83790 -0.00004 0.00000 0.00819 0.00819 1.84609 A10 1.88226 -0.00019 0.00000 -0.00620 -0.00619 1.87607 A11 1.87599 0.00048 0.00000 0.00456 0.00452 1.88051 A12 1.96692 -0.00015 0.00000 -0.00180 -0.00182 1.96510 A13 1.87726 0.00052 0.00000 0.00071 0.00066 1.87791 A14 1.99353 -0.00223 0.00000 -0.01389 -0.01391 1.97962 A15 1.94426 0.00082 0.00000 0.00217 0.00211 1.94637 A16 1.91502 0.00077 0.00000 -0.00165 -0.00171 1.91331 A17 1.75904 -0.00024 0.00000 0.01427 0.01428 1.77331 A18 1.95818 0.00064 0.00000 0.00179 0.00178 1.95995 A19 1.90983 0.00005 0.00000 -0.00128 -0.00129 1.90854 A20 1.87253 0.00034 0.00000 0.00136 0.00137 1.87391 A21 1.97086 -0.00144 0.00000 -0.00597 -0.00597 1.96489 A22 1.85450 -0.00007 0.00000 0.00150 0.00150 1.85600 A23 1.92666 0.00063 0.00000 0.00114 0.00112 1.92778 A24 1.92510 0.00056 0.00000 0.00369 0.00369 1.92879 A25 1.94586 -0.00056 0.00000 -0.00313 -0.00313 1.94273 A26 1.92544 -0.00012 0.00000 0.00312 0.00313 1.92857 A27 1.94164 -0.00069 0.00000 -0.00407 -0.00407 1.93757 A28 1.88014 0.00046 0.00000 0.00259 0.00259 1.88273 A29 1.88480 0.00053 0.00000 0.00048 0.00047 1.88527 A30 1.88357 0.00047 0.00000 0.00128 0.00129 1.88486 A31 1.96333 -0.00132 0.00000 -0.00032 -0.00037 1.96296 A32 1.87462 0.00072 0.00000 0.00777 0.00782 1.88243 A33 1.97566 -0.00188 0.00000 -0.00255 -0.00259 1.97307 A34 1.91339 0.00055 0.00000 0.00834 0.00839 1.92177 A35 3.13773 0.00156 0.00000 -0.00624 -0.00620 3.13153 A36 3.13611 -0.00003 0.00000 -0.00243 -0.00240 3.13370 D1 -3.10718 0.00046 0.00000 0.01158 0.01160 -3.09558 D2 -0.99723 0.00022 0.00000 0.00114 0.00115 -0.99608 D3 1.15251 -0.00043 0.00000 -0.00084 -0.00088 1.15163 D4 -1.00630 0.00027 0.00000 0.00825 0.00827 -0.99803 D5 1.10366 0.00003 0.00000 -0.00220 -0.00218 1.10147 D6 -3.02980 -0.00062 0.00000 -0.00418 -0.00421 -3.03401 D7 1.07483 0.00043 0.00000 0.01232 0.01235 1.08717 D8 -3.09840 0.00018 0.00000 0.00188 0.00189 -3.09651 D9 -0.94867 -0.00047 0.00000 -0.00010 -0.00014 -0.94881 D10 -0.64589 0.00021 0.00000 0.01542 0.01541 -0.63048 D11 1.48406 0.00012 0.00000 0.00474 0.00473 1.48879 D12 -2.55808 -0.00018 0.00000 -0.00275 -0.00276 -2.56085 D13 1.49359 0.00050 0.00000 0.01181 0.01183 1.50542 D14 -2.65964 0.00041 0.00000 0.00113 0.00115 -2.65849 D15 -0.41860 0.00011 0.00000 -0.00636 -0.00634 -0.42495 D16 -2.72178 0.00088 0.00000 0.01235 0.01232 -2.70946 D17 -0.59182 0.00079 0.00000 0.00166 0.00164 -0.59019 D18 1.64921 0.00050 0.00000 -0.00582 -0.00585 1.64336 D19 3.04926 0.00133 0.00000 0.01509 0.01510 3.06436 D20 0.98613 0.00031 0.00000 0.00287 0.00286 0.98899 D21 -1.08536 0.00032 0.00000 0.00862 0.00864 -1.07671 D22 1.17031 0.00008 0.00000 0.00131 0.00128 1.17159 D23 -0.83461 -0.00004 0.00000 -0.00053 -0.00055 -0.83516 D24 -2.95944 -0.00007 0.00000 -0.00235 -0.00237 -2.96181 D25 -3.00376 -0.00019 0.00000 -0.00852 -0.00851 -3.01227 D26 1.27451 -0.00032 0.00000 -0.01036 -0.01035 1.26416 D27 -0.85032 -0.00035 0.00000 -0.01218 -0.01217 -0.86249 D28 -1.06366 0.00031 0.00000 0.00875 0.00875 -1.05490 D29 -3.06857 0.00018 0.00000 0.00691 0.00692 -3.06166 D30 1.08978 0.00015 0.00000 0.00509 0.00510 1.09488 D31 -0.96080 0.00092 0.00000 0.00588 0.00592 -0.95487 D32 -2.94802 0.00013 0.00000 -0.00308 -0.00307 -2.95109 D33 1.29901 -0.00090 0.00000 -0.00980 -0.00982 1.28918 D34 1.03509 0.00002 0.00000 0.00021 0.00021 1.03530 D35 3.12335 0.00015 0.00000 0.00350 0.00350 3.12684 D36 -1.07001 0.00021 0.00000 0.00453 0.00452 -1.06549 D37 -3.10401 -0.00048 0.00000 -0.00488 -0.00488 -3.10889 D38 -1.01575 -0.00035 0.00000 -0.00159 -0.00159 -1.01734 D39 1.07408 -0.00029 0.00000 -0.00056 -0.00057 1.07351 D40 -1.05983 0.00016 0.00000 -0.00011 -0.00011 -1.05994 D41 1.02843 0.00029 0.00000 0.00318 0.00318 1.03161 D42 3.11825 0.00035 0.00000 0.00421 0.00421 3.12246 D43 0.25723 0.00077 0.00000 -0.00369 -0.00368 0.25355 D44 0.19506 0.00010 0.00000 0.00781 0.00784 0.20290 D45 0.19024 0.00011 0.00000 -0.00426 -0.00422 0.18601 Item Value Threshold Converged? Maximum Force 0.021499 0.000450 NO RMS Force 0.003910 0.000300 NO Maximum Displacement 0.074324 0.001800 NO RMS Displacement 0.023532 0.001200 NO Predicted change in Energy=-2.349518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679929 -1.814916 -0.523355 2 1 0 1.224587 -2.474645 0.214759 3 1 0 1.475071 -2.209682 -1.516930 4 1 0 2.756397 -1.812899 -0.367607 5 6 0 1.131018 -0.408124 -0.408967 6 1 0 1.553194 0.243437 -1.179437 7 6 0 -0.417164 -0.369954 -0.561053 8 1 0 -0.694759 -1.122983 -1.301206 9 6 0 -1.161131 -0.635249 0.743319 10 1 0 -0.984501 0.188301 1.433361 11 1 0 -0.713071 -1.520077 1.199915 12 6 0 -2.653883 -0.841815 0.532915 13 1 0 -2.847751 -1.685787 -0.131305 14 1 0 -3.148576 -1.042969 1.482063 15 1 0 -3.112784 0.043535 0.095362 16 8 0 1.566146 0.073776 0.849839 17 8 0 1.226377 1.372129 1.054026 18 1 0 0.407298 1.670023 0.234975 19 8 0 -0.848216 0.823272 -1.192870 20 8 0 -0.401347 1.948466 -0.568929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 H 1.088576 1.769659 0.000000 4 H 1.087679 1.767343 1.766402 0.000000 5 C 1.514414 2.160624 2.142794 2.148712 0.000000 6 H 2.164098 3.072414 2.477458 2.516999 1.093795 7 C 2.546985 2.779739 2.806929 3.491561 1.556102 8 H 2.592868 2.794463 2.436311 3.641164 2.154199 9 C 3.326815 3.058496 3.812758 4.238873 2.575518 10 H 3.865333 3.668288 4.528138 4.608970 2.867981 11 H 2.963619 2.374079 3.555948 3.818387 2.688048 12 C 4.565584 4.220175 4.808449 5.570016 3.924373 13 H 4.546456 4.162450 4.569596 5.610568 4.188093 14 H 5.285079 4.772872 5.633230 6.235606 4.721646 15 H 5.177523 5.016798 5.359560 6.173166 4.297464 16 O 2.337897 2.648478 3.289995 2.541341 1.416388 17 O 3.584843 3.937263 4.415998 3.808728 2.306240 18 H 3.786747 4.224528 4.388783 4.244068 2.292842 19 O 3.714808 4.141761 3.834251 4.541331 2.459310 20 O 4.300794 4.777210 4.659383 4.915257 2.815537 6 7 8 9 10 6 H 0.000000 7 C 2.154288 0.000000 8 H 2.633481 1.091760 0.000000 9 C 3.440441 1.524878 2.153014 0.000000 10 H 3.642753 2.147371 3.046518 1.088848 0.000000 11 H 3.729243 2.123994 2.532514 1.091859 1.745487 12 C 4.670055 2.534232 2.698374 1.521594 2.158420 13 H 4.918211 2.797116 2.514118 2.171010 3.071170 14 H 5.553833 3.476763 3.711362 2.159147 2.490304 15 H 4.841118 2.805035 3.026221 2.165536 2.518091 16 O 2.036396 2.474071 3.342293 2.819947 2.619049 17 O 2.523710 2.888695 3.932362 3.134693 2.536401 18 H 2.312744 2.339851 3.372724 2.834195 2.359816 19 O 2.470457 1.417317 1.955299 2.444183 2.705337 20 O 2.664597 2.318487 3.171139 2.995806 2.728995 11 12 13 14 15 11 H 0.000000 12 C 2.161407 0.000000 13 H 2.521203 1.091358 0.000000 14 H 2.497783 1.089067 1.762574 0.000000 15 H 3.069778 1.088985 1.764136 1.762019 0.000000 16 O 2.803168 4.329826 4.851927 4.886249 4.739466 17 O 3.485341 4.497725 5.230142 5.015589 4.638159 18 H 3.516116 3.971011 4.689453 4.643252 3.880198 19 O 3.351860 3.001880 3.379414 3.991212 2.719522 20 O 3.905992 3.751486 4.402750 4.550002 3.379635 16 17 18 19 20 16 O 0.000000 17 O 1.357519 0.000000 18 H 2.066153 1.196025 0.000000 19 O 3.250161 3.107044 2.081357 0.000000 20 O 3.065680 2.369733 1.173755 1.362005 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 1.696097 -1.797525 -0.523903 2 1 0 1.244682 -2.461025 0.213243 3 1 0 1.494594 -2.192682 -1.518008 4 1 0 2.772418 -1.788428 -0.367391 5 6 0 1.137664 -0.394567 -0.408525 6 1 0 1.555991 0.260573 -1.178058 7 6 0 -0.410632 -0.366652 -0.561669 8 1 0 -0.682641 -1.120802 -1.302756 9 6 0 -1.153714 -0.638224 0.741915 10 1 0 -0.983107 0.185815 1.432888 11 1 0 -0.700038 -1.520470 1.197962 12 6 0 -2.644896 -0.854610 0.530253 13 1 0 -2.832622 -1.699212 -0.134930 14 1 0 -3.138891 -1.060017 1.478853 15 1 0 -3.109430 0.028066 0.093242 16 8 0 1.568661 0.089007 0.851059 17 8 0 1.220031 1.384847 1.056277 18 1 0 0.399542 1.678035 0.236939 19 8 0 -0.849251 0.824270 -1.192623 20 8 0 -0.410392 1.951828 -0.567264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8732460 1.4003531 1.1074049 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 522.2733828138 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 = 522.2607420442 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000620 0.000721 -0.003769 Ang= -0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5038 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) = -497.829736276 A.U. after 20 cycles NFock= 20 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 0.000030189 -0.000095581 -0.000068694 2 1 0.000001650 -0.000012908 -0.000027716 3 1 0.000003422 -0.000005465 -0.000012746 4 1 0.000013280 -0.000006669 0.000036216 5 6 0.000074013 -0.000235363 -0.000247213 6 1 -0.000065959 0.000015292 -0.000049129 7 6 -0.000072981 -0.000368546 -0.000176915 8 1 0.000041692 -0.000130293 0.000110442 9 6 0.000015954 -0.000061673 0.000156035 10 1 -0.000043549 -0.000021039 -0.000010608 11 1 -0.000031487 -0.000004266 -0.000008452 12 6 -0.000074532 -0.000003914 0.000023319 13 1 0.000000741 -0.000004689 -0.000021203 14 1 -0.000017740 0.000009696 0.000019567 15 1 0.000001159 -0.000000047 -0.000021159 16 8 0.000611368 -0.001412544 0.000059563 17 8 -0.000272238 0.001579953 0.000509297 18 1 -0.000055353 0.000219609 -0.000035993 19 8 -0.000635303 -0.000959080 -0.000884493 20 8 0.000475675 0.001497527 0.000649881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579953 RMS 0.000421139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820979 RMS 0.000276314 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.29804 0.00171 0.00186 0.00243 0.00683 Eigenvalues --- 0.01023 0.01126 0.03131 0.03446 0.03682 Eigenvalues --- 0.03840 0.03859 0.04377 0.04490 0.04507 Eigenvalues --- 0.04561 0.05312 0.05739 0.06151 0.07183 Eigenvalues --- 0.07468 0.09227 0.10384 0.11729 0.12102 Eigenvalues --- 0.12313 0.13246 0.13702 0.14062 0.15282 Eigenvalues --- 0.15784 0.16293 0.17598 0.20050 0.20521 Eigenvalues --- 0.20770 0.22717 0.24118 0.26362 0.26963 Eigenvalues --- 0.28869 0.30128 0.30267 0.32438 0.32586 Eigenvalues --- 0.32795 0.33010 0.33059 0.33253 0.33411 Eigenvalues --- 0.33627 0.33753 0.33941 0.38625 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.59718 -0.58211 -0.35075 0.34771 0.13939 R10 A31 A33 A34 D43 1 -0.11283 0.05898 -0.04945 -0.04819 -0.04433 RFO step: Lambda0=2.674333802D-08 Lambda=-2.19792395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285458 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00001 0.00000 -0.00003 -0.00003 2.05916 R2 2.05711 0.00001 0.00000 0.00002 0.00002 2.05713 R3 2.05542 0.00002 0.00000 0.00003 0.00003 2.05545 R4 2.86183 0.00013 0.00000 0.00031 0.00031 2.86214 R5 2.06697 0.00002 0.00000 0.00000 0.00000 2.06698 R6 2.94061 0.00027 0.00000 0.00064 0.00064 2.94124 R7 2.67659 0.00053 0.00000 0.00103 0.00102 2.67761 R8 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06312 R9 2.88160 0.00021 0.00000 0.00056 0.00056 2.88216 R10 2.67834 0.00057 0.00000 0.00131 0.00131 2.67965 R11 2.05762 -0.00003 0.00000 -0.00013 -0.00013 2.05749 R12 2.06332 -0.00001 0.00000 -0.00006 -0.00006 2.06326 R13 2.87540 0.00009 0.00000 0.00031 0.00031 2.87571 R14 2.06237 0.00002 0.00000 0.00002 0.00002 2.06239 R15 2.05804 0.00002 0.00000 0.00003 0.00003 2.05806 R16 2.05788 0.00001 0.00000 0.00000 0.00000 2.05789 R17 2.56534 0.00182 0.00000 0.00512 0.00512 2.57046 R18 2.26016 0.00025 0.00000 0.00052 0.00052 2.26068 R19 2.21807 0.00013 0.00000 0.00113 0.00114 2.21921 R20 2.57382 0.00182 0.00000 0.00477 0.00477 2.57859 A1 1.89659 -0.00002 0.00000 -0.00010 -0.00010 1.89649 A2 1.89409 -0.00002 0.00000 -0.00005 -0.00005 1.89404 A3 1.93884 0.00003 0.00000 0.00034 0.00034 1.93917 A4 1.89401 0.00001 0.00000 0.00019 0.00019 1.89420 A5 1.91517 0.00000 0.00000 -0.00034 -0.00034 1.91483 A6 1.92430 0.00000 0.00000 -0.00004 -0.00004 1.92425 A7 1.93933 0.00000 0.00000 0.00005 0.00005 1.93938 A8 1.95629 -0.00002 0.00000 -0.00005 -0.00005 1.95624 A9 1.84609 0.00004 0.00000 0.00032 0.00032 1.84641 A10 1.87607 -0.00004 0.00000 -0.00097 -0.00097 1.87510 A11 1.88051 -0.00003 0.00000 0.00024 0.00024 1.88074 A12 1.96510 0.00004 0.00000 0.00046 0.00046 1.96556 A13 1.87791 -0.00005 0.00000 -0.00040 -0.00040 1.87751 A14 1.97962 0.00015 0.00000 0.00056 0.00056 1.98019 A15 1.94637 -0.00009 0.00000 -0.00056 -0.00056 1.94581 A16 1.91331 -0.00009 0.00000 -0.00070 -0.00070 1.91261 A17 1.77331 0.00012 0.00000 0.00102 0.00102 1.77434 A18 1.95995 -0.00005 0.00000 0.00008 0.00008 1.96003 A19 1.90854 0.00002 0.00000 0.00018 0.00018 1.90872 A20 1.87391 0.00002 0.00000 0.00003 0.00003 1.87393 A21 1.96489 -0.00001 0.00000 -0.00026 -0.00026 1.96463 A22 1.85600 0.00001 0.00000 0.00034 0.00034 1.85633 A23 1.92778 -0.00002 0.00000 -0.00019 -0.00019 1.92760 A24 1.92879 -0.00001 0.00000 -0.00005 -0.00005 1.92874 A25 1.94273 -0.00001 0.00000 -0.00004 -0.00004 1.94269 A26 1.92857 0.00001 0.00000 0.00006 0.00006 1.92863 A27 1.93757 0.00000 0.00000 -0.00015 -0.00015 1.93742 A28 1.88273 0.00001 0.00000 0.00019 0.00019 1.88292 A29 1.88527 -0.00001 0.00000 -0.00012 -0.00012 1.88515 A30 1.88486 0.00000 0.00000 0.00006 0.00006 1.88492 A31 1.96296 0.00016 0.00000 0.00004 0.00004 1.96300 A32 1.88243 -0.00003 0.00000 -0.00041 -0.00041 1.88202 A33 1.97307 0.00019 0.00000 0.00002 0.00002 1.97309 A34 1.92177 -0.00003 0.00000 -0.00011 -0.00011 1.92166 A35 3.13153 -0.00024 0.00000 -0.00036 -0.00036 3.13117 A36 3.13370 -0.00003 0.00000 -0.00015 -0.00015 3.13355 D1 -3.09558 0.00003 0.00000 0.00821 0.00821 -3.08737 D2 -0.99608 -0.00003 0.00000 0.00697 0.00697 -0.98910 D3 1.15163 0.00004 0.00000 0.00772 0.00772 1.15935 D4 -0.99803 0.00003 0.00000 0.00808 0.00808 -0.98995 D5 1.10147 -0.00003 0.00000 0.00684 0.00684 1.10832 D6 -3.03401 0.00003 0.00000 0.00759 0.00759 -3.02642 D7 1.08717 0.00003 0.00000 0.00808 0.00808 1.09525 D8 -3.09651 -0.00003 0.00000 0.00684 0.00684 -3.08968 D9 -0.94881 0.00004 0.00000 0.00759 0.00759 -0.94122 D10 -0.63048 0.00006 0.00000 0.00265 0.00265 -0.62784 D11 1.48879 0.00001 0.00000 0.00184 0.00184 1.49063 D12 -2.56085 -0.00001 0.00000 0.00193 0.00193 -2.55892 D13 1.50542 0.00003 0.00000 0.00202 0.00202 1.50744 D14 -2.65849 -0.00003 0.00000 0.00121 0.00121 -2.65728 D15 -0.42495 -0.00004 0.00000 0.00130 0.00130 -0.42365 D16 -2.70946 -0.00001 0.00000 0.00196 0.00196 -2.70751 D17 -0.59019 -0.00006 0.00000 0.00114 0.00114 -0.58904 D18 1.64336 -0.00008 0.00000 0.00124 0.00124 1.64460 D19 3.06436 -0.00005 0.00000 0.00030 0.00030 3.06466 D20 0.98899 -0.00006 0.00000 -0.00004 -0.00004 0.98894 D21 -1.07671 -0.00002 0.00000 0.00072 0.00072 -1.07599 D22 1.17159 0.00001 0.00000 -0.00082 -0.00082 1.17077 D23 -0.83516 -0.00002 0.00000 -0.00132 -0.00132 -0.83648 D24 -2.96181 -0.00001 0.00000 -0.00112 -0.00112 -2.96293 D25 -3.01227 -0.00002 0.00000 -0.00146 -0.00146 -3.01373 D26 1.26416 -0.00005 0.00000 -0.00196 -0.00196 1.26220 D27 -0.86249 -0.00004 0.00000 -0.00175 -0.00175 -0.86424 D28 -1.05490 0.00005 0.00000 -0.00059 -0.00059 -1.05549 D29 -3.06166 0.00002 0.00000 -0.00109 -0.00109 -3.06274 D30 1.09488 0.00003 0.00000 -0.00088 -0.00088 1.09400 D31 -0.95487 -0.00006 0.00000 0.00005 0.00005 -0.95482 D32 -2.95109 -0.00003 0.00000 0.00020 0.00020 -2.95089 D33 1.28918 0.00003 0.00000 0.00041 0.00041 1.28959 D34 1.03530 0.00000 0.00000 0.00183 0.00183 1.03712 D35 3.12684 0.00001 0.00000 0.00209 0.00209 3.12893 D36 -1.06549 0.00001 0.00000 0.00211 0.00211 -1.06338 D37 -3.10889 0.00000 0.00000 0.00173 0.00173 -3.10716 D38 -1.01734 0.00001 0.00000 0.00199 0.00199 -1.01535 D39 1.07351 0.00002 0.00000 0.00202 0.00202 1.07553 D40 -1.05994 -0.00001 0.00000 0.00200 0.00200 -1.05794 D41 1.03161 0.00000 0.00000 0.00226 0.00226 1.03387 D42 3.12246 0.00000 0.00000 0.00229 0.00229 3.12475 D43 0.25355 -0.00012 0.00000 -0.00251 -0.00251 0.25104 D44 0.20290 0.00001 0.00000 0.00272 0.00272 0.20562 D45 0.18601 -0.00003 0.00000 -0.00123 -0.00123 0.18478 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.012840 0.001800 NO RMS Displacement 0.002854 0.001200 NO Predicted change in Energy=-1.098362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680962 -1.815151 -0.524828 2 1 0 1.221413 -2.477626 0.208178 3 1 0 1.481865 -2.206352 -1.520992 4 1 0 2.756502 -1.813537 -0.362684 5 6 0 1.131212 -0.408624 -0.409071 6 1 0 1.551705 0.243537 -1.179956 7 6 0 -0.417391 -0.371317 -0.560518 8 1 0 -0.694630 -1.125918 -1.299198 9 6 0 -1.161529 -0.635574 0.744312 10 1 0 -0.984696 0.188212 1.433912 11 1 0 -0.714128 -1.520545 1.201201 12 6 0 -2.654542 -0.841308 0.533744 13 1 0 -2.848855 -1.686611 -0.128673 14 1 0 -3.149904 -1.039641 1.483153 15 1 0 -3.112281 0.043438 0.093756 16 8 0 1.567392 0.073469 0.849907 17 8 0 1.225835 1.373983 1.055383 18 1 0 0.407447 1.671793 0.235209 19 8 0 -0.848731 0.821829 -1.193845 20 8 0 -0.400811 1.949781 -0.570118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 H 1.088586 1.769592 0.000000 4 H 1.087695 1.767313 1.766545 0.000000 5 C 1.514577 2.160996 2.142697 2.148837 0.000000 6 H 2.164277 3.072578 2.474497 2.520123 1.093797 7 C 2.547355 2.777249 2.810167 3.491810 1.556438 8 H 2.591935 2.787565 2.440012 3.641454 2.154190 9 C 3.328945 3.059250 3.819225 4.238397 2.576521 10 H 3.867280 3.670971 4.533135 4.607746 2.868774 11 H 2.966888 2.376640 3.564134 3.817965 2.689726 12 C 4.567881 4.219782 4.816134 5.570297 3.925309 13 H 4.548923 4.160079 4.578627 5.611675 4.189607 14 H 5.288730 4.775120 5.642640 6.236318 4.722992 15 H 5.178048 5.014954 5.364247 6.172464 4.297026 16 O 2.338735 2.653225 3.290298 2.538730 1.416931 17 O 3.588145 3.943687 4.418377 3.809743 2.308953 18 H 3.789231 4.228587 4.390743 4.245358 2.295009 19 O 3.714915 4.139754 3.835177 4.542432 2.459686 20 O 4.302389 4.779047 4.660694 4.916729 2.816932 6 7 8 9 10 6 H 0.000000 7 C 2.153855 0.000000 8 H 2.633561 1.091757 0.000000 9 C 3.440536 1.525174 2.152758 0.000000 10 H 3.642622 2.147710 3.046468 1.088779 0.000000 11 H 3.730401 2.124248 2.531424 1.091828 1.745626 12 C 4.669708 2.534392 2.698506 1.521760 2.158379 13 H 4.918902 2.797947 2.514994 2.171140 3.071111 14 H 5.553722 3.477050 3.711778 2.159350 2.489613 15 H 4.838920 2.804020 3.025352 2.165575 2.518650 16 O 2.037035 2.475176 3.342742 2.821508 2.620569 17 O 2.526033 2.890917 3.934684 3.136015 2.536885 18 H 2.313425 2.342613 3.375820 2.836337 2.361347 19 O 2.469151 1.418011 1.956672 2.445060 2.706485 20 O 2.663737 2.321177 3.174557 2.998413 2.731334 11 12 13 14 15 11 H 0.000000 12 C 2.161497 0.000000 13 H 2.520556 1.091371 0.000000 14 H 2.498753 1.089081 1.762721 0.000000 15 H 3.069791 1.088986 1.764068 1.762073 0.000000 16 O 2.805285 4.331456 4.853735 4.888036 4.740465 17 O 3.487551 4.498550 5.231856 5.015542 4.638354 18 H 3.518819 3.972477 4.691991 4.643703 3.880726 19 O 3.352772 3.001923 3.380438 3.990838 2.717990 20 O 3.908824 3.753398 4.405807 4.550833 3.380376 16 17 18 19 20 16 O 0.000000 17 O 1.360227 0.000000 18 H 2.068324 1.196301 0.000000 19 O 3.251863 3.109296 2.083894 0.000000 20 O 3.067710 2.370607 1.174355 1.364530 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 1.697324 -1.798015 -0.523646 2 1 0 1.241514 -2.463835 0.208662 3 1 0 1.501906 -2.190211 -1.520147 4 1 0 2.772661 -1.789178 -0.360391 5 6 0 1.137949 -0.395279 -0.407984 6 1 0 1.554813 0.259976 -1.178215 7 6 0 -0.410714 -0.368401 -0.561018 8 1 0 -0.682078 -1.124607 -1.300238 9 6 0 -1.154392 -0.638136 0.742954 10 1 0 -0.983848 0.186591 1.433013 11 1 0 -0.701483 -1.520216 1.200007 12 6 0 -2.645760 -0.853897 0.530774 13 1 0 -2.833665 -1.700267 -0.132128 14 1 0 -3.140747 -1.055903 1.479604 15 1 0 -3.109023 0.027883 0.090611 16 8 0 1.569559 0.089322 0.851606 17 8 0 1.218996 1.387424 1.057167 18 1 0 0.399457 1.679970 0.236247 19 8 0 -0.849465 0.822016 -1.194389 20 8 0 -0.409833 1.952759 -0.569821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8710217 1.3990705 1.1066227 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.9970781837 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.9844377551 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000409 0.000143 -0.000054 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 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) = -497.829746029 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 0.000001379 -0.000000584 0.000012125 2 1 -0.000000839 -0.000005506 0.000005414 3 1 -0.000003378 -0.000003461 -0.000006620 4 1 0.000007403 -0.000000066 -0.000002067 5 6 -0.000011979 0.000018587 -0.000013689 6 1 0.000007160 0.000002772 0.000002561 7 6 0.000013207 0.000012905 0.000021860 8 1 -0.000004273 0.000009078 -0.000014463 9 6 -0.000003811 0.000006080 -0.000007098 10 1 -0.000001477 0.000000269 0.000005416 11 1 0.000004742 -0.000007155 0.000004406 12 6 -0.000001198 0.000000223 -0.000005240 13 1 -0.000003004 -0.000005628 -0.000005585 14 1 -0.000004131 -0.000002675 0.000004828 15 1 -0.000003900 0.000005381 -0.000001724 16 8 -0.000065261 0.000208406 0.000046397 17 8 0.000079447 -0.000216451 -0.000025985 18 1 -0.000006392 -0.000011980 -0.000019028 19 8 0.000064615 0.000146924 0.000078914 20 8 -0.000068309 -0.000157121 -0.000080419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216451 RMS 0.000053955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230615 RMS 0.000030686 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.29799 -0.00096 0.00182 0.00237 0.00679 Eigenvalues --- 0.01023 0.01137 0.03130 0.03448 0.03682 Eigenvalues --- 0.03846 0.03861 0.04378 0.04491 0.04508 Eigenvalues --- 0.04561 0.05317 0.05739 0.06151 0.07183 Eigenvalues --- 0.07472 0.09230 0.10384 0.11731 0.12102 Eigenvalues --- 0.12313 0.13247 0.13702 0.14062 0.15281 Eigenvalues --- 0.15784 0.16293 0.17598 0.20052 0.20526 Eigenvalues --- 0.20773 0.22720 0.24126 0.26365 0.26969 Eigenvalues --- 0.28873 0.30138 0.30300 0.32438 0.32586 Eigenvalues --- 0.32819 0.33017 0.33061 0.33254 0.33415 Eigenvalues --- 0.33627 0.33762 0.33949 0.39208 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.59714 0.58214 0.35025 -0.34821 -0.13935 R10 A31 A33 A34 D43 1 0.11284 -0.05895 0.04940 0.04816 0.04464 RFO step: Lambda0=1.918268405D-09 Lambda=-9.58813017D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06918933 RMS(Int)= 0.01463902 Iteration 2 RMS(Cart)= 0.01568011 RMS(Int)= 0.00035417 Iteration 3 RMS(Cart)= 0.00036326 RMS(Int)= 0.00001083 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00001 0.00000 0.00055 0.00055 2.05971 R2 2.05713 0.00001 0.00000 0.00062 0.00062 2.05774 R3 2.05545 0.00001 0.00000 0.00063 0.00063 2.05608 R4 2.86214 0.00001 0.00000 0.00055 0.00055 2.86269 R5 2.06698 0.00000 0.00000 0.00037 0.00037 2.06734 R6 2.94124 -0.00001 0.00000 -0.00074 -0.00075 2.94049 R7 2.67761 0.00000 0.00000 0.00079 0.00078 2.67840 R8 2.06312 0.00000 0.00000 0.00089 0.00089 2.06402 R9 2.88216 0.00001 0.00000 0.00145 0.00145 2.88361 R10 2.67965 -0.00002 0.00000 -0.00055 -0.00055 2.67910 R11 2.05749 0.00000 0.00000 -0.00022 -0.00022 2.05727 R12 2.06326 0.00001 0.00000 0.00074 0.00074 2.06399 R13 2.87571 0.00001 0.00000 0.00113 0.00113 2.87684 R14 2.06239 0.00001 0.00000 0.00036 0.00036 2.06275 R15 2.05806 0.00001 0.00000 0.00049 0.00049 2.05856 R16 2.05789 0.00001 0.00000 0.00040 0.00040 2.05829 R17 2.57046 -0.00023 0.00000 -0.01508 -0.01508 2.55538 R18 2.26068 0.00002 0.00000 -0.00109 -0.00108 2.25960 R19 2.21921 0.00001 0.00000 0.00623 0.00624 2.22545 R20 2.57859 -0.00020 0.00000 -0.01347 -0.01347 2.56512 A1 1.89649 0.00000 0.00000 -0.00132 -0.00131 1.89518 A2 1.89404 0.00000 0.00000 0.00070 0.00069 1.89474 A3 1.93917 0.00000 0.00000 0.00826 0.00827 1.94744 A4 1.89420 0.00000 0.00000 0.00019 0.00017 1.89437 A5 1.91483 0.00000 0.00000 -0.00556 -0.00556 1.90926 A6 1.92425 0.00000 0.00000 -0.00235 -0.00236 1.92190 A7 1.93938 0.00000 0.00000 0.00111 0.00109 1.94047 A8 1.95624 0.00000 0.00000 -0.00682 -0.00681 1.94942 A9 1.84641 0.00000 0.00000 0.00871 0.00872 1.85513 A10 1.87510 0.00000 0.00000 -0.00132 -0.00133 1.87377 A11 1.88074 0.00000 0.00000 -0.00187 -0.00188 1.87887 A12 1.96556 0.00000 0.00000 0.00041 0.00041 1.96596 A13 1.87751 0.00000 0.00000 -0.00270 -0.00270 1.87481 A14 1.98019 0.00000 0.00000 0.00076 0.00076 1.98094 A15 1.94581 -0.00001 0.00000 -0.00182 -0.00183 1.94398 A16 1.91261 0.00000 0.00000 -0.00228 -0.00229 1.91032 A17 1.77434 -0.00001 0.00000 0.00488 0.00488 1.77922 A18 1.96003 0.00001 0.00000 0.00131 0.00132 1.96135 A19 1.90872 0.00000 0.00000 0.00355 0.00355 1.91227 A20 1.87393 0.00000 0.00000 -0.00188 -0.00189 1.87204 A21 1.96463 0.00000 0.00000 -0.00049 -0.00049 1.96414 A22 1.85633 0.00000 0.00000 0.00004 0.00004 1.85637 A23 1.92760 0.00000 0.00000 0.00078 0.00078 1.92837 A24 1.92874 0.00000 0.00000 -0.00199 -0.00200 1.92675 A25 1.94269 0.00000 0.00000 0.00019 0.00019 1.94288 A26 1.92863 0.00000 0.00000 -0.00078 -0.00078 1.92785 A27 1.93742 0.00000 0.00000 0.00024 0.00024 1.93766 A28 1.88292 0.00000 0.00000 0.00028 0.00028 1.88321 A29 1.88515 0.00000 0.00000 0.00057 0.00057 1.88572 A30 1.88492 0.00000 0.00000 -0.00050 -0.00050 1.88442 A31 1.96300 -0.00001 0.00000 -0.00301 -0.00305 1.95995 A32 1.88202 0.00001 0.00000 0.00147 0.00144 1.88347 A33 1.97309 -0.00002 0.00000 -0.00333 -0.00335 1.96974 A34 1.92166 0.00000 0.00000 0.00267 0.00266 1.92432 A35 3.13117 0.00002 0.00000 -0.00143 -0.00145 3.12972 A36 3.13355 0.00000 0.00000 -0.00306 -0.00306 3.13049 D1 -3.08737 0.00000 0.00000 0.24672 0.24673 -2.84064 D2 -0.98910 0.00000 0.00000 0.24114 0.24115 -0.74795 D3 1.15935 0.00000 0.00000 0.24336 0.24335 1.40270 D4 -0.98995 0.00000 0.00000 0.24671 0.24670 -0.74324 D5 1.10832 0.00000 0.00000 0.24113 0.24113 1.34944 D6 -3.02642 0.00000 0.00000 0.24335 0.24333 -2.78309 D7 1.09525 0.00000 0.00000 0.24200 0.24201 1.33726 D8 -3.08968 0.00000 0.00000 0.23642 0.23643 -2.85324 D9 -0.94122 0.00000 0.00000 0.23865 0.23863 -0.70259 D10 -0.62784 -0.00001 0.00000 0.01766 0.01766 -0.61018 D11 1.49063 -0.00001 0.00000 0.01337 0.01336 1.50399 D12 -2.55892 0.00000 0.00000 0.01425 0.01424 -2.54467 D13 1.50744 0.00000 0.00000 0.01386 0.01387 1.52130 D14 -2.65728 0.00000 0.00000 0.00956 0.00957 -2.64771 D15 -0.42365 0.00000 0.00000 0.01045 0.01045 -0.41319 D16 -2.70751 0.00000 0.00000 0.01095 0.01094 -2.69657 D17 -0.58904 0.00000 0.00000 0.00666 0.00665 -0.58239 D18 1.64460 0.00000 0.00000 0.00754 0.00753 1.65213 D19 3.06466 0.00000 0.00000 0.00687 0.00687 3.07153 D20 0.98894 0.00000 0.00000 0.00196 0.00197 0.99091 D21 -1.07599 0.00000 0.00000 0.00455 0.00458 -1.07141 D22 1.17077 0.00000 0.00000 -0.01525 -0.01525 1.15552 D23 -0.83648 0.00000 0.00000 -0.01609 -0.01610 -0.85258 D24 -2.96293 0.00000 0.00000 -0.01201 -0.01201 -2.97494 D25 -3.01373 0.00000 0.00000 -0.01981 -0.01981 -3.03354 D26 1.26220 0.00000 0.00000 -0.02066 -0.02066 1.24154 D27 -0.86424 0.00000 0.00000 -0.01657 -0.01657 -0.88081 D28 -1.05549 0.00000 0.00000 -0.01451 -0.01451 -1.07000 D29 -3.06274 0.00000 0.00000 -0.01536 -0.01535 -3.07810 D30 1.09400 0.00000 0.00000 -0.01127 -0.01127 1.08273 D31 -0.95482 0.00000 0.00000 0.00503 0.00504 -0.94978 D32 -2.95089 0.00001 0.00000 0.00631 0.00632 -2.94457 D33 1.28959 0.00001 0.00000 0.00563 0.00564 1.29523 D34 1.03712 0.00000 0.00000 0.05442 0.05442 1.09154 D35 3.12893 0.00000 0.00000 0.05438 0.05438 -3.09988 D36 -1.06338 0.00000 0.00000 0.05340 0.05340 -1.00998 D37 -3.10716 0.00000 0.00000 0.05923 0.05923 -3.04792 D38 -1.01535 0.00000 0.00000 0.05919 0.05919 -0.95615 D39 1.07553 0.00000 0.00000 0.05821 0.05821 1.13374 D40 -1.05794 0.00000 0.00000 0.05853 0.05853 -0.99940 D41 1.03387 0.00000 0.00000 0.05850 0.05850 1.09237 D42 3.12475 0.00000 0.00000 0.05751 0.05751 -3.10093 D43 0.25104 0.00001 0.00000 -0.01443 -0.01439 0.23665 D44 0.20562 0.00000 0.00000 0.01991 0.01993 0.22555 D45 0.18478 0.00001 0.00000 -0.01065 -0.01061 0.17417 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.398360 0.001800 NO RMS Displacement 0.081995 0.001200 NO Predicted change in Energy=-2.705656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679148 -1.810867 -0.542584 2 1 0 1.072760 -2.529634 0.008465 3 1 0 1.692668 -2.100636 -1.592145 4 1 0 2.696767 -1.850585 -0.159589 5 6 0 1.129301 -0.405001 -0.415949 6 1 0 1.538067 0.250557 -1.190524 7 6 0 -0.420228 -0.378670 -0.555679 8 1 0 -0.696074 -1.145986 -1.282386 9 6 0 -1.154015 -0.635116 0.757443 10 1 0 -0.967003 0.187006 1.446158 11 1 0 -0.707608 -1.523267 1.210047 12 6 0 -2.650238 -0.835203 0.560311 13 1 0 -2.855631 -1.714677 -0.052753 14 1 0 -3.145679 -0.973327 1.520584 15 1 0 -3.098933 0.028784 0.071893 16 8 0 1.572403 0.083722 0.838515 17 8 0 1.219133 1.373275 1.040570 18 1 0 0.402353 1.664222 0.217172 19 8 0 -0.861223 0.805760 -1.197996 20 8 0 -0.409135 1.933481 -0.592680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089949 0.000000 3 H 1.088912 1.769260 0.000000 4 H 1.088031 1.768262 1.767189 0.000000 5 C 1.514868 2.167346 2.139159 2.147646 0.000000 6 H 2.165456 3.063258 2.390254 2.611554 1.093990 7 C 2.541404 2.678416 2.916121 3.469737 1.556039 8 H 2.575083 2.590280 2.591023 3.642596 2.152154 9 C 3.331557 3.018060 3.971388 4.140874 2.577466 10 H 3.866356 3.688865 4.640953 4.489255 2.865730 11 H 2.975069 2.371979 3.734563 3.684130 2.696037 12 C 4.572951 4.127510 5.009513 5.489966 3.927222 13 H 4.562172 4.012500 4.817232 5.555089 4.210326 14 H 5.313858 4.743819 5.862552 6.142210 4.727431 15 H 5.156739 4.894134 5.501173 6.097193 4.278332 16 O 2.346976 2.787159 3.270168 2.449888 1.417346 17 O 3.585631 4.039723 4.384460 3.743936 2.300388 18 H 3.779375 4.252226 4.371807 4.214279 2.282757 19 O 3.705373 4.039888 3.889069 4.560017 2.457586 20 O 4.287607 4.740968 4.657318 4.914606 2.804731 6 7 8 9 10 6 H 0.000000 7 C 2.152643 0.000000 8 H 2.636315 1.092230 0.000000 9 C 3.438939 1.525942 2.152115 0.000000 10 H 3.637514 2.150885 3.048807 1.088663 0.000000 11 H 3.735271 2.123788 2.520852 1.092218 1.745871 12 C 4.667568 2.535114 2.703863 1.522360 2.159379 13 H 4.945831 2.822948 2.549332 2.171950 3.070838 14 H 5.548466 3.477437 3.726528 2.159513 2.469522 15 H 4.810889 2.781246 2.997981 2.166437 2.541410 16 O 2.036176 2.475512 3.340118 2.820754 2.613136 17 O 2.517935 2.881810 3.925661 3.121799 2.520105 18 H 2.295626 2.333955 3.369344 2.828627 2.359600 19 O 2.462701 1.417718 1.960538 2.446548 2.717646 20 O 2.642205 2.312474 3.168776 2.995892 2.741943 11 12 13 14 15 11 H 0.000000 12 C 2.160880 0.000000 13 H 2.499061 1.091562 0.000000 14 H 2.518543 1.089341 1.763268 0.000000 15 H 3.069640 1.089198 1.764763 1.762133 0.000000 16 O 2.814054 4.330417 4.861695 4.882915 4.734143 17 O 3.482959 4.481077 5.228241 4.978809 4.625115 18 H 3.518224 3.960199 4.701518 4.609130 3.867140 19 O 3.353601 2.997495 3.412015 3.971721 2.687687 20 O 3.909989 3.744000 4.425598 4.517088 3.362223 16 17 18 19 20 16 O 0.000000 17 O 1.352247 0.000000 18 H 2.062295 1.195728 0.000000 19 O 3.254420 3.108237 2.082374 0.000000 20 O 3.065358 2.373309 1.177656 1.357404 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 1.704573 -1.788059 -0.527736 2 1 0 1.097597 -2.514021 0.013141 3 1 0 1.732252 -2.072897 -1.578369 4 1 0 2.718062 -1.821651 -0.133373 5 6 0 1.142381 -0.387090 -0.401040 6 1 0 1.554780 0.275161 -1.167958 7 6 0 -0.405622 -0.372120 -0.558266 8 1 0 -0.667219 -1.138207 -1.291509 9 6 0 -1.152230 -0.640263 0.745257 10 1 0 -0.979456 0.180115 1.439747 11 1 0 -0.704073 -1.526996 1.198909 12 6 0 -2.644516 -0.851025 0.530220 13 1 0 -2.836081 -1.729241 -0.089091 14 1 0 -3.149723 -0.997385 1.484164 15 1 0 -3.094367 0.011692 0.040622 16 8 0 1.567405 0.099291 0.860570 17 8 0 1.201824 1.385128 1.064393 18 1 0 0.392190 1.673515 0.233074 19 8 0 -0.848526 0.811794 -1.200223 20 8 0 -0.412138 1.940193 -0.584735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8764820 1.3972119 1.1119827 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 522.5858920854 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 = 522.5732769395 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000365 0.002813 -0.001456 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5038 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) = -497.829105897 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, 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 0.000354031 -0.000400160 -0.000199447 2 1 0.000530011 0.000235429 0.000478053 3 1 -0.000485273 -0.000572520 0.000400224 4 1 0.000075145 0.000011594 -0.000681778 5 6 -0.000217239 -0.000220164 -0.000062767 6 1 0.000380166 0.000142681 0.000533577 7 6 -0.000173798 -0.000483034 -0.000539973 8 1 -0.000097925 0.000396880 -0.000151001 9 6 -0.000014019 -0.000365298 -0.000066464 10 1 0.000011520 0.000165965 -0.000307529 11 1 0.000041912 0.000336646 0.000187118 12 6 0.000065553 -0.000061044 0.000009227 13 1 0.000051283 0.000248463 -0.000079401 14 1 0.000090610 -0.000190041 -0.000198998 15 1 0.000013357 -0.000012404 0.000240935 16 8 0.000943980 -0.005832756 -0.001001071 17 8 -0.001885256 0.006116733 0.000443148 18 1 0.000123874 0.000201585 0.000586402 19 8 -0.001445777 -0.003857500 -0.001877990 20 8 0.001637848 0.004138945 0.002287735 ------------------------------------------------------------------- Cartesian Forces: Max 0.006116733 RMS 0.001455069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006346032 RMS 0.000847027 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.29797 0.00170 0.00186 0.00243 0.00683 Eigenvalues --- 0.01023 0.01139 0.03131 0.03449 0.03682 Eigenvalues --- 0.03846 0.03861 0.04378 0.04491 0.04508 Eigenvalues --- 0.04561 0.05317 0.05739 0.06151 0.07183 Eigenvalues --- 0.07472 0.09230 0.10384 0.11730 0.12102 Eigenvalues --- 0.12313 0.13247 0.13702 0.14063 0.15283 Eigenvalues --- 0.15784 0.16293 0.17598 0.20053 0.20527 Eigenvalues --- 0.20774 0.22722 0.24134 0.26364 0.26977 Eigenvalues --- 0.28877 0.30145 0.30303 0.32438 0.32586 Eigenvalues --- 0.32826 0.33019 0.33062 0.33254 0.33416 Eigenvalues --- 0.33628 0.33763 0.33950 0.39473 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.59711 -0.58223 -0.35000 0.34858 0.13932 R10 A31 A33 A34 D43 1 -0.11274 0.05872 -0.04896 -0.04798 -0.04462 RFO step: Lambda0=2.014140592D-06 Lambda=-9.09923236D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05560706 RMS(Int)= 0.00394069 Iteration 2 RMS(Cart)= 0.00407603 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05971 -0.00021 0.00000 -0.00057 -0.00057 2.05914 R2 2.05774 -0.00024 0.00000 -0.00067 -0.00067 2.05708 R3 2.05608 -0.00017 0.00000 -0.00058 -0.00058 2.05550 R4 2.86269 0.00084 0.00000 0.00064 0.00064 2.86332 R5 2.06734 -0.00015 0.00000 -0.00045 -0.00045 2.06689 R6 2.94049 0.00021 0.00000 0.00046 0.00045 2.94094 R7 2.67840 0.00000 0.00000 -0.00079 -0.00079 2.67761 R8 2.06402 -0.00015 0.00000 -0.00067 -0.00067 2.06335 R9 2.88361 -0.00033 0.00000 -0.00135 -0.00135 2.88226 R10 2.67910 0.00030 0.00000 0.00010 0.00010 2.67920 R11 2.05727 -0.00007 0.00000 0.00017 0.00017 2.05745 R12 2.06399 -0.00018 0.00000 -0.00072 -0.00072 2.06327 R13 2.87684 -0.00021 0.00000 -0.00109 -0.00109 2.87575 R14 2.06275 -0.00017 0.00000 -0.00039 -0.00039 2.06236 R15 2.05856 -0.00019 0.00000 -0.00051 -0.00051 2.05805 R16 2.05829 -0.00012 0.00000 -0.00037 -0.00037 2.05791 R17 2.55538 0.00635 0.00000 0.01515 0.01515 2.57052 R18 2.25960 -0.00075 0.00000 0.00055 0.00056 2.26015 R19 2.22545 -0.00031 0.00000 -0.00588 -0.00587 2.21957 R20 2.56512 0.00506 0.00000 0.01340 0.01341 2.57853 A1 1.89518 -0.00023 0.00000 0.00055 0.00055 1.89574 A2 1.89474 -0.00009 0.00000 -0.00091 -0.00091 1.89382 A3 1.94744 -0.00014 0.00000 -0.00601 -0.00601 1.94143 A4 1.89437 -0.00028 0.00000 -0.00039 -0.00040 1.89398 A5 1.90926 0.00061 0.00000 0.00532 0.00531 1.91458 A6 1.92190 0.00010 0.00000 0.00151 0.00150 1.92339 A7 1.94047 0.00012 0.00000 -0.00012 -0.00013 1.94034 A8 1.94942 0.00024 0.00000 0.00465 0.00466 1.95408 A9 1.85513 -0.00010 0.00000 -0.00732 -0.00731 1.84782 A10 1.87377 -0.00014 0.00000 0.00078 0.00077 1.87455 A11 1.87887 -0.00006 0.00000 0.00169 0.00168 1.88055 A12 1.96596 -0.00007 0.00000 0.00024 0.00024 1.96620 A13 1.87481 -0.00001 0.00000 0.00148 0.00149 1.87630 A14 1.98094 -0.00022 0.00000 -0.00113 -0.00113 1.97981 A15 1.94398 0.00033 0.00000 0.00254 0.00253 1.94651 A16 1.91032 0.00016 0.00000 0.00255 0.00255 1.91287 A17 1.77922 -0.00005 0.00000 -0.00458 -0.00458 1.77464 A18 1.96135 -0.00018 0.00000 -0.00102 -0.00101 1.96034 A19 1.91227 -0.00008 0.00000 -0.00344 -0.00344 1.90883 A20 1.87204 0.00001 0.00000 0.00189 0.00189 1.87393 A21 1.96414 -0.00006 0.00000 0.00039 0.00039 1.96453 A22 1.85637 -0.00003 0.00000 -0.00031 -0.00030 1.85607 A23 1.92837 0.00009 0.00000 -0.00033 -0.00033 1.92804 A24 1.92675 0.00007 0.00000 0.00179 0.00179 1.92854 A25 1.94288 -0.00003 0.00000 -0.00026 -0.00026 1.94262 A26 1.92785 0.00005 0.00000 0.00079 0.00079 1.92864 A27 1.93766 0.00000 0.00000 -0.00018 -0.00018 1.93748 A28 1.88321 -0.00001 0.00000 -0.00028 -0.00028 1.88293 A29 1.88572 0.00001 0.00000 -0.00038 -0.00038 1.88534 A30 1.88442 -0.00002 0.00000 0.00030 0.00030 1.88472 A31 1.95995 0.00043 0.00000 0.00304 0.00301 1.96296 A32 1.88347 -0.00016 0.00000 -0.00081 -0.00083 1.88264 A33 1.96974 0.00056 0.00000 0.00311 0.00308 1.97282 A34 1.92432 -0.00018 0.00000 -0.00307 -0.00308 1.92124 A35 3.12972 -0.00059 0.00000 0.00170 0.00168 3.13140 A36 3.13049 0.00000 0.00000 0.00302 0.00302 3.13351 D1 -2.84064 -0.00054 0.00000 -0.16426 -0.16425 -3.00489 D2 -0.74795 -0.00048 0.00000 -0.16020 -0.16019 -0.90815 D3 1.40270 -0.00048 0.00000 -0.16195 -0.16195 1.24075 D4 -0.74324 -0.00051 0.00000 -0.16389 -0.16389 -0.90713 D5 1.34944 -0.00044 0.00000 -0.15983 -0.15983 1.18961 D6 -2.78309 -0.00044 0.00000 -0.16158 -0.16159 -2.94468 D7 1.33726 -0.00041 0.00000 -0.16017 -0.16016 1.17709 D8 -2.85324 -0.00034 0.00000 -0.15611 -0.15610 -3.00935 D9 -0.70259 -0.00034 0.00000 -0.15786 -0.15786 -0.86045 D10 -0.61018 -0.00025 0.00000 -0.01741 -0.01741 -0.62759 D11 1.50399 -0.00019 0.00000 -0.01387 -0.01387 1.49012 D12 -2.54467 -0.00034 0.00000 -0.01404 -0.01404 -2.55872 D13 1.52130 -0.00004 0.00000 -0.01416 -0.01415 1.50715 D14 -2.64771 0.00001 0.00000 -0.01062 -0.01062 -2.65833 D15 -0.41319 -0.00014 0.00000 -0.01079 -0.01078 -0.42398 D16 -2.69657 -0.00025 0.00000 -0.01144 -0.01145 -2.70801 D17 -0.58239 -0.00019 0.00000 -0.00791 -0.00791 -0.59030 D18 1.65213 -0.00034 0.00000 -0.00807 -0.00808 1.64405 D19 3.07153 -0.00010 0.00000 -0.00273 -0.00272 3.06880 D20 0.99091 -0.00015 0.00000 0.00041 0.00042 0.99133 D21 -1.07141 0.00010 0.00000 -0.00178 -0.00176 -1.07317 D22 1.15552 0.00010 0.00000 0.01581 0.01580 1.17132 D23 -0.85258 0.00017 0.00000 0.01691 0.01690 -0.83568 D24 -2.97494 0.00012 0.00000 0.01314 0.01314 -2.96180 D25 -3.03354 0.00005 0.00000 0.01875 0.01875 -3.01479 D26 1.24154 0.00012 0.00000 0.01985 0.01985 1.26140 D27 -0.88081 0.00007 0.00000 0.01609 0.01609 -0.86473 D28 -1.07000 -0.00001 0.00000 0.01413 0.01414 -1.05586 D29 -3.07810 0.00006 0.00000 0.01523 0.01524 -3.06286 D30 1.08273 0.00001 0.00000 0.01147 0.01147 1.09420 D31 -0.94978 -0.00015 0.00000 -0.00604 -0.00603 -0.95581 D32 -2.94457 -0.00025 0.00000 -0.00638 -0.00636 -2.95093 D33 1.29523 -0.00033 0.00000 -0.00629 -0.00629 1.28894 D34 1.09154 -0.00011 0.00000 -0.03817 -0.03817 1.05337 D35 -3.09988 -0.00011 0.00000 -0.03817 -0.03816 -3.13804 D36 -1.00998 -0.00010 0.00000 -0.03739 -0.03739 -1.04737 D37 -3.04792 -0.00018 0.00000 -0.04259 -0.04259 -3.09052 D38 -0.95615 -0.00019 0.00000 -0.04259 -0.04259 -0.99874 D39 1.13374 -0.00017 0.00000 -0.04181 -0.04181 1.09192 D40 -0.99940 -0.00012 0.00000 -0.04207 -0.04207 -1.04148 D41 1.09237 -0.00012 0.00000 -0.04207 -0.04207 1.05030 D42 -3.10093 -0.00011 0.00000 -0.04129 -0.04129 3.14097 D43 0.23665 0.00003 0.00000 0.01221 0.01225 0.24890 D44 0.22555 -0.00017 0.00000 -0.01920 -0.01918 0.20637 D45 0.17417 -0.00027 0.00000 0.01117 0.01121 0.18538 Item Value Threshold Converged? Maximum Force 0.006346 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.272942 0.001800 NO RMS Displacement 0.055566 0.001200 NO Predicted change in Energy=-5.687733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677550 -1.815808 -0.528914 2 1 0 1.163226 -2.496123 0.149301 3 1 0 1.548234 -2.176994 -1.547630 4 1 0 2.738744 -1.827291 -0.290426 5 6 0 1.130408 -0.407599 -0.413026 6 1 0 1.547820 0.243308 -1.186576 7 6 0 -0.418490 -0.371088 -0.559933 8 1 0 -0.696406 -1.127410 -1.296776 9 6 0 -1.158201 -0.634558 0.747635 10 1 0 -0.980021 0.190127 1.435771 11 1 0 -0.708298 -1.518416 1.204242 12 6 0 -2.651564 -0.842760 0.541859 13 1 0 -2.846984 -1.699288 -0.105619 14 1 0 -3.146310 -1.024221 1.494949 15 1 0 -3.109094 0.034641 0.087153 16 8 0 1.571046 0.077178 0.843365 17 8 0 1.227053 1.377103 1.048742 18 1 0 0.406128 1.673072 0.230846 19 8 0 -0.853002 0.820382 -1.193713 20 8 0 -0.405005 1.949584 -0.572377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089648 0.000000 3 H 1.088559 1.769082 0.000000 4 H 1.087723 1.767188 1.766400 0.000000 5 C 1.515206 2.163151 2.143050 2.148791 0.000000 6 H 2.165481 3.071963 2.447084 2.551228 1.093751 7 C 2.545891 2.742373 2.846901 3.487304 1.556278 8 H 2.588276 2.724471 2.490574 3.647305 2.153229 9 C 3.326622 3.035202 3.869385 4.205516 2.576116 10 H 3.866064 3.669394 4.571217 4.569349 2.868665 11 H 2.963873 2.360384 3.619180 3.769819 2.688923 12 C 4.564494 4.176163 4.876930 5.542330 3.924855 13 H 4.545785 4.096549 4.650327 5.590250 4.193162 14 H 5.290771 4.748617 5.711823 6.202125 4.723443 15 H 5.168720 4.966019 5.408747 6.148705 4.291752 16 O 2.340489 2.696279 3.286133 2.505196 1.416929 17 O 3.589794 3.976801 4.413152 3.787707 2.308953 18 H 3.790255 4.238164 4.392083 4.238557 2.295287 19 O 3.714183 4.107075 3.856871 4.552664 2.459945 20 O 4.303150 4.769117 4.668501 4.922138 2.817658 6 7 8 9 10 6 H 0.000000 7 C 2.153262 0.000000 8 H 2.632026 1.091878 0.000000 9 C 3.440111 1.525229 2.153085 0.000000 10 H 3.642734 2.147816 3.046828 1.088753 0.000000 11 H 3.729577 2.124302 2.531426 1.091836 1.745440 12 C 4.669246 2.534372 2.698935 1.521784 2.158701 13 H 4.925083 2.805013 2.524061 2.171102 3.071046 14 H 5.552663 3.477086 3.715697 2.159374 2.484140 15 H 4.832470 2.796906 3.014413 2.165652 2.525054 16 O 2.036860 2.475569 3.342540 2.822148 2.621383 17 O 2.526861 2.889951 3.933667 3.134785 2.535721 18 H 2.314470 2.341777 3.375191 2.835374 2.360588 19 O 2.469213 1.417773 1.956793 2.445164 2.706943 20 O 2.664984 2.320745 3.174517 2.997920 2.731115 11 12 13 14 15 11 H 0.000000 12 C 2.161376 0.000000 13 H 2.514444 1.091356 0.000000 14 H 2.504524 1.089074 1.762705 0.000000 15 H 3.069803 1.089001 1.764191 1.761949 0.000000 16 O 2.805631 4.332162 4.855450 4.887852 4.741031 17 O 3.486229 4.497598 5.233976 5.009168 4.639938 18 H 3.517817 3.971853 4.697739 4.636072 3.880965 19 O 3.352775 3.002178 3.392439 3.986317 2.710711 20 O 3.908373 3.753096 4.415358 4.542258 3.378473 16 17 18 19 20 16 O 0.000000 17 O 1.360263 0.000000 18 H 2.068596 1.196022 0.000000 19 O 3.252391 3.108886 2.083712 0.000000 20 O 3.068388 2.370521 1.174548 1.364499 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 1.694036 -1.800266 -0.523414 2 1 0 1.180988 -2.484492 0.151827 3 1 0 1.570873 -2.160798 -1.543125 4 1 0 2.754322 -1.805907 -0.280718 5 6 0 1.138250 -0.395423 -0.407803 6 1 0 1.554937 0.258962 -1.178806 7 6 0 -0.410238 -0.367718 -0.560828 8 1 0 -0.680817 -1.124630 -1.299794 9 6 0 -1.153594 -0.637281 0.743427 10 1 0 -0.982954 0.187480 1.433380 11 1 0 -0.700373 -1.519134 1.200626 12 6 0 -2.644890 -0.853880 0.531424 13 1 0 -2.832747 -1.710639 -0.117984 14 1 0 -3.142356 -1.039525 1.482290 15 1 0 -3.105708 0.021469 0.076085 16 8 0 1.571062 0.090181 0.850985 17 8 0 1.218695 1.387800 1.056747 18 1 0 0.399319 1.680114 0.235989 19 8 0 -0.849156 0.822075 -1.194723 20 8 0 -0.410211 1.953008 -0.570083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8700150 1.3998652 1.1067602 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 522.0072110390 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.9945704988 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000350 -0.002387 0.001649 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5038 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) = -497.829682279 A.U. after 17 cycles NFock= 17 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 -0.000048453 0.000106250 0.000051149 2 1 0.000167428 0.000035279 0.000176611 3 1 -0.000270151 -0.000023247 0.000011564 4 1 0.000061818 0.000073374 -0.000240651 5 6 -0.000009609 -0.000090395 -0.000080477 6 1 0.000222369 0.000022465 0.000111198 7 6 0.000067042 -0.000098466 -0.000142824 8 1 -0.000010184 -0.000013178 -0.000011941 9 6 0.000001242 -0.000031976 0.000003564 10 1 -0.000026185 0.000053688 -0.000051562 11 1 -0.000029756 0.000049562 0.000078409 12 6 0.000003243 -0.000010446 -0.000001542 13 1 0.000002953 0.000031380 -0.000053746 14 1 0.000007834 -0.000058876 0.000000662 15 1 -0.000007054 0.000028581 0.000048011 16 8 -0.000199587 0.000172945 0.000172667 17 8 0.000093116 -0.000271083 -0.000012900 18 1 -0.000017686 -0.000009865 -0.000021754 19 8 0.000052213 0.000164405 0.000037683 20 8 -0.000060594 -0.000130396 -0.000074122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271083 RMS 0.000099760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275397 RMS 0.000068352 Search for a saddle point. Step number 5 out of a maximum of 111 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 --- -0.29797 0.00157 0.00183 0.00242 0.00686 Eigenvalues --- 0.01024 0.01140 0.03131 0.03449 0.03683 Eigenvalues --- 0.03845 0.03861 0.04379 0.04491 0.04509 Eigenvalues --- 0.04561 0.05319 0.05739 0.06152 0.07183 Eigenvalues --- 0.07476 0.09229 0.10383 0.11730 0.12102 Eigenvalues --- 0.12313 0.13245 0.13702 0.14063 0.15283 Eigenvalues --- 0.15784 0.16293 0.17598 0.20051 0.20522 Eigenvalues --- 0.20771 0.22725 0.24133 0.26364 0.26983 Eigenvalues --- 0.28880 0.30149 0.30301 0.32438 0.32586 Eigenvalues --- 0.32826 0.33022 0.33063 0.33254 0.33416 Eigenvalues --- 0.33628 0.33765 0.33953 0.39174 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.59707 -0.58225 -0.35006 0.34836 0.13925 R10 A31 A33 A34 D43 1 -0.11293 0.05896 -0.04937 -0.04815 -0.04452 RFO step: Lambda0=1.095075677D-08 Lambda=-1.45908437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03082501 RMS(Int)= 0.00127620 Iteration 2 RMS(Cart)= 0.00131970 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00001 0.00000 0.00009 0.00009 2.05922 R2 2.05708 0.00003 0.00000 0.00027 0.00027 2.05735 R3 2.05550 0.00001 0.00000 0.00000 0.00000 2.05550 R4 2.86332 -0.00021 0.00000 -0.00249 -0.00249 2.86084 R5 2.06689 0.00002 0.00000 0.00024 0.00024 2.06713 R6 2.94094 -0.00001 0.00000 0.00034 0.00034 2.94128 R7 2.67761 0.00003 0.00000 0.00008 0.00008 2.67769 R8 2.06335 0.00002 0.00000 -0.00021 -0.00021 2.06314 R9 2.88226 0.00004 0.00000 0.00007 0.00007 2.88233 R10 2.67920 0.00003 0.00000 0.00095 0.00095 2.68016 R11 2.05745 0.00000 0.00000 0.00005 0.00005 2.05750 R12 2.06327 -0.00002 0.00000 -0.00004 -0.00004 2.06323 R13 2.87575 -0.00001 0.00000 0.00004 0.00004 2.87580 R14 2.06236 0.00001 0.00000 0.00008 0.00008 2.06245 R15 2.05805 0.00001 0.00000 0.00008 0.00008 2.05813 R16 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 R17 2.57052 -0.00028 0.00000 -0.00199 -0.00199 2.56853 R18 2.26015 0.00005 0.00000 0.00087 0.00087 2.26102 R19 2.21957 0.00002 0.00000 0.00046 0.00046 2.22003 R20 2.57853 -0.00016 0.00000 -0.00141 -0.00141 2.57712 A1 1.89574 0.00004 0.00000 0.00106 0.00105 1.89679 A2 1.89382 0.00001 0.00000 0.00080 0.00080 1.89463 A3 1.94143 0.00005 0.00000 -0.00164 -0.00164 1.93979 A4 1.89398 0.00006 0.00000 0.00048 0.00048 1.89445 A5 1.91458 -0.00014 0.00000 -0.00165 -0.00165 1.91293 A6 1.92339 -0.00003 0.00000 0.00102 0.00102 1.92441 A7 1.94034 -0.00004 0.00000 -0.00205 -0.00206 1.93828 A8 1.95408 -0.00005 0.00000 0.00216 0.00216 1.95624 A9 1.84782 0.00003 0.00000 -0.00014 -0.00014 1.84768 A10 1.87455 0.00003 0.00000 0.00075 0.00075 1.87529 A11 1.88055 0.00001 0.00000 0.00020 0.00020 1.88075 A12 1.96620 0.00001 0.00000 -0.00106 -0.00106 1.96514 A13 1.87630 -0.00002 0.00000 0.00161 0.00161 1.87791 A14 1.97981 0.00008 0.00000 0.00130 0.00129 1.98111 A15 1.94651 -0.00004 0.00000 -0.00182 -0.00182 1.94469 A16 1.91287 -0.00001 0.00000 -0.00053 -0.00053 1.91234 A17 1.77464 0.00001 0.00000 0.00037 0.00037 1.77501 A18 1.96034 -0.00003 0.00000 -0.00089 -0.00089 1.95945 A19 1.90883 0.00000 0.00000 0.00015 0.00015 1.90897 A20 1.87393 0.00003 0.00000 0.00039 0.00039 1.87432 A21 1.96453 -0.00002 0.00000 -0.00018 -0.00018 1.96435 A22 1.85607 0.00000 0.00000 0.00027 0.00027 1.85634 A23 1.92804 0.00000 0.00000 -0.00063 -0.00063 1.92741 A24 1.92854 -0.00001 0.00000 0.00006 0.00006 1.92859 A25 1.94262 0.00000 0.00000 0.00008 0.00008 1.94270 A26 1.92864 0.00000 0.00000 -0.00010 -0.00010 1.92855 A27 1.93748 -0.00001 0.00000 -0.00009 -0.00009 1.93739 A28 1.88293 0.00000 0.00000 0.00003 0.00003 1.88295 A29 1.88534 0.00000 0.00000 -0.00016 -0.00016 1.88518 A30 1.88472 0.00001 0.00000 0.00025 0.00025 1.88497 A31 1.96296 -0.00002 0.00000 -0.00074 -0.00074 1.96222 A32 1.88264 0.00001 0.00000 -0.00085 -0.00085 1.88179 A33 1.97282 -0.00003 0.00000 -0.00039 -0.00039 1.97243 A34 1.92124 0.00001 0.00000 0.00114 0.00114 1.92238 A35 3.13140 0.00002 0.00000 -0.00080 -0.00080 3.13059 A36 3.13351 0.00002 0.00000 0.00023 0.00023 3.13374 D1 -3.00489 -0.00014 0.00000 -0.09420 -0.09420 -3.09910 D2 -0.90815 -0.00016 0.00000 -0.09320 -0.09320 -1.00135 D3 1.24075 -0.00015 0.00000 -0.09330 -0.09331 1.14744 D4 -0.90713 -0.00015 0.00000 -0.09502 -0.09501 -1.00215 D5 1.18961 -0.00017 0.00000 -0.09401 -0.09401 1.09560 D6 -2.94468 -0.00016 0.00000 -0.09412 -0.09412 -3.03879 D7 1.17709 -0.00017 0.00000 -0.09482 -0.09482 1.08227 D8 -3.00935 -0.00019 0.00000 -0.09382 -0.09382 -3.10317 D9 -0.86045 -0.00018 0.00000 -0.09392 -0.09392 -0.95438 D10 -0.62759 0.00003 0.00000 0.00433 0.00433 -0.62326 D11 1.49012 0.00006 0.00000 0.00561 0.00561 1.49573 D12 -2.55872 0.00005 0.00000 0.00391 0.00391 -2.55481 D13 1.50715 -0.00002 0.00000 0.00362 0.00362 1.51077 D14 -2.65833 0.00000 0.00000 0.00490 0.00491 -2.65342 D15 -0.42398 -0.00001 0.00000 0.00320 0.00320 -0.42077 D16 -2.70801 0.00002 0.00000 0.00373 0.00372 -2.70429 D17 -0.59030 0.00004 0.00000 0.00501 0.00501 -0.58529 D18 1.64405 0.00003 0.00000 0.00331 0.00331 1.64735 D19 3.06880 0.00002 0.00000 -0.00605 -0.00605 3.06275 D20 0.99133 0.00004 0.00000 -0.00369 -0.00369 0.98764 D21 -1.07317 -0.00002 0.00000 -0.00411 -0.00411 -1.07728 D22 1.17132 0.00001 0.00000 -0.00016 -0.00016 1.17115 D23 -0.83568 0.00000 0.00000 -0.00076 -0.00077 -0.83645 D24 -2.96180 0.00000 0.00000 -0.00099 -0.00099 -2.96279 D25 -3.01479 0.00003 0.00000 0.00238 0.00238 -3.01241 D26 1.26140 0.00001 0.00000 0.00178 0.00178 1.26317 D27 -0.86473 0.00002 0.00000 0.00155 0.00155 -0.86318 D28 -1.05586 0.00003 0.00000 0.00202 0.00202 -1.05384 D29 -3.06286 0.00001 0.00000 0.00142 0.00142 -3.06144 D30 1.09420 0.00001 0.00000 0.00119 0.00120 1.09540 D31 -0.95581 -0.00001 0.00000 0.00272 0.00272 -0.95308 D32 -2.95093 0.00002 0.00000 0.00142 0.00142 -2.94951 D33 1.28894 0.00003 0.00000 0.00222 0.00222 1.29116 D34 1.05337 -0.00003 0.00000 -0.01698 -0.01698 1.03639 D35 -3.13804 -0.00003 0.00000 -0.01697 -0.01697 3.12818 D36 -1.04737 -0.00003 0.00000 -0.01678 -0.01678 -1.06415 D37 -3.09052 -0.00004 0.00000 -0.01738 -0.01738 -3.10790 D38 -0.99874 -0.00004 0.00000 -0.01736 -0.01736 -1.01611 D39 1.09192 -0.00004 0.00000 -0.01717 -0.01717 1.07475 D40 -1.04148 -0.00005 0.00000 -0.01740 -0.01740 -1.05888 D41 1.05030 -0.00005 0.00000 -0.01738 -0.01738 1.03292 D42 3.14097 -0.00005 0.00000 -0.01719 -0.01719 3.12377 D43 0.24890 0.00000 0.00000 0.00062 0.00062 0.24952 D44 0.20637 -0.00001 0.00000 0.00361 0.00361 0.20998 D45 0.18538 0.00003 0.00000 -0.00407 -0.00407 0.18131 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.163876 0.001800 NO RMS Displacement 0.030821 0.001200 NO Predicted change in Energy=-7.897910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682345 -1.814090 -0.526368 2 1 0 1.232349 -2.476712 0.212460 3 1 0 1.471831 -2.205789 -1.520115 4 1 0 2.759775 -1.810212 -0.377146 5 6 0 1.131507 -0.409026 -0.407062 6 1 0 1.552111 0.244656 -1.176710 7 6 0 -0.417065 -0.372695 -0.559253 8 1 0 -0.694063 -1.128631 -1.296672 9 6 0 -1.162920 -0.634127 0.745272 10 1 0 -0.987655 0.191347 1.433252 11 1 0 -0.716183 -1.517880 1.205128 12 6 0 -2.655573 -0.840813 0.532754 13 1 0 -2.848548 -1.687278 -0.128618 14 1 0 -3.152233 -1.037840 1.481796 15 1 0 -3.112986 0.043084 0.090670 16 8 0 1.566121 0.071712 0.853020 17 8 0 1.224369 1.371149 1.058245 18 1 0 0.408387 1.669440 0.235587 19 8 0 -0.847291 0.820111 -1.194571 20 8 0 -0.397445 1.947433 -0.572796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089693 0.000000 3 H 1.088704 1.769905 0.000000 4 H 1.087722 1.767735 1.766822 0.000000 5 C 1.513889 2.160857 2.140809 2.148365 0.000000 6 H 2.162947 3.072114 2.475692 2.514009 1.093877 7 C 2.546806 2.782624 2.802038 3.491694 1.556456 8 H 2.590470 2.793897 2.429257 3.638554 2.154516 9 C 3.332403 3.068602 3.813661 4.246237 2.577389 10 H 3.871794 3.679306 4.529648 4.618118 2.870201 11 H 2.973004 2.387786 3.561961 3.830317 2.691221 12 C 4.570179 4.230212 4.807587 5.576168 3.925770 13 H 4.550085 4.170522 4.568456 5.615173 4.189545 14 H 5.292299 4.786034 5.635383 6.245323 4.723729 15 H 5.179288 5.024553 5.354680 6.175992 4.297424 16 O 2.339330 2.648809 3.290542 2.545536 1.416970 17 O 3.586988 3.939727 4.416294 3.812987 2.307547 18 H 3.786624 4.227295 4.385293 4.244107 2.292579 19 O 3.712757 4.144114 3.826275 4.538470 2.458982 20 O 4.298457 4.779740 4.651973 4.911844 2.813905 6 7 8 9 10 6 H 0.000000 7 C 2.154072 0.000000 8 H 2.635451 1.091767 0.000000 9 C 3.440590 1.525264 2.152649 0.000000 10 H 3.642136 2.147974 3.046478 1.088780 0.000000 11 H 3.731601 2.124609 2.531997 1.091816 1.745622 12 C 4.669595 2.534272 2.697622 1.521807 2.158287 13 H 4.919010 2.797442 2.513611 2.171210 3.071090 14 H 5.553674 3.476987 3.710893 2.159356 2.489710 15 H 4.838389 2.804151 3.024702 2.165611 2.518241 16 O 2.037133 2.474881 3.342219 2.820900 2.621593 17 O 2.524168 2.889912 3.933817 3.133405 2.534879 18 H 2.309263 2.341678 3.375265 2.834643 2.359681 19 O 2.467508 1.418277 1.957422 2.444876 2.705642 20 O 2.657993 2.320251 3.173980 2.997950 2.730644 11 12 13 14 15 11 H 0.000000 12 C 2.161421 0.000000 13 H 2.520825 1.091400 0.000000 14 H 2.498264 1.089115 1.762790 0.000000 15 H 3.069738 1.089008 1.764133 1.762148 0.000000 16 O 2.803514 4.331047 4.852521 4.887671 4.740889 17 O 3.483361 4.496984 5.229844 5.013708 4.638168 18 H 3.516202 3.972094 4.691250 4.643319 3.881508 19 O 3.352902 3.002033 3.380574 3.990949 2.718269 20 O 3.907814 3.754425 4.406396 4.552149 3.382440 16 17 18 19 20 16 O 0.000000 17 O 1.359208 0.000000 18 H 2.067439 1.196482 0.000000 19 O 3.252274 3.109758 2.084092 0.000000 20 O 3.067062 2.371219 1.174789 1.363752 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 1.698366 -1.796483 -0.525091 2 1 0 1.252089 -2.462135 0.213270 3 1 0 1.491455 -2.189540 -1.519058 4 1 0 2.775599 -1.785402 -0.374810 5 6 0 1.138020 -0.395143 -0.406275 6 1 0 1.554996 0.261373 -1.175486 7 6 0 -0.410609 -0.369169 -0.559985 8 1 0 -0.681818 -1.126911 -1.297704 9 6 0 -1.155979 -0.635643 0.743796 10 1 0 -0.986918 0.190956 1.431979 11 1 0 -0.703789 -1.516407 1.204059 12 6 0 -2.647006 -0.852305 0.529805 13 1 0 -2.833662 -1.700014 -0.131788 14 1 0 -3.143268 -1.052692 1.478351 15 1 0 -3.109889 0.028530 0.087304 16 8 0 1.568170 0.088439 0.854251 17 8 0 1.217528 1.385551 1.059187 18 1 0 0.400377 1.678409 0.235740 19 8 0 -0.848185 0.820758 -1.195682 20 8 0 -0.406503 1.951039 -0.573425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8720939 1.3981118 1.1075671 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 522.0728996166 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 = 522.0602627051 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 -0.000157 -0.000029 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 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) = -497.829741834 A.U. after 19 cycles NFock= 19 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 0.000104267 -0.000205834 -0.000090655 2 1 -0.000034182 0.000025149 -0.000013200 3 1 0.000127313 -0.000110052 0.000076950 4 1 -0.000018708 -0.000068671 0.000046038 5 6 -0.000090030 0.000124086 0.000034865 6 1 -0.000077200 0.000039653 0.000045789 7 6 -0.000076403 0.000125332 0.000001192 8 1 -0.000018118 0.000080580 -0.000020913 9 6 0.000001960 -0.000020931 -0.000031033 10 1 0.000019171 -0.000010564 -0.000003735 11 1 0.000066117 -0.000030334 -0.000026545 12 6 -0.000001207 -0.000000534 -0.000000079 13 1 -0.000003652 0.000007139 0.000009182 14 1 -0.000000854 0.000004501 -0.000017988 15 1 -0.000004840 -0.000011167 0.000002759 16 8 0.000097538 -0.000526815 -0.000191893 17 8 -0.000165605 0.000610638 0.000023564 18 1 0.000022815 0.000016421 0.000032394 19 8 -0.000062584 -0.000354346 -0.000093673 20 8 0.000114203 0.000305749 0.000216980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610638 RMS 0.000141126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611616 RMS 0.000098460 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.29794 0.00175 0.00193 0.00236 0.00684 Eigenvalues --- 0.01027 0.01173 0.03131 0.03453 0.03688 Eigenvalues --- 0.03863 0.03889 0.04382 0.04492 0.04514 Eigenvalues --- 0.04561 0.05330 0.05739 0.06154 0.07184 Eigenvalues --- 0.07499 0.09229 0.10389 0.11731 0.12103 Eigenvalues --- 0.12313 0.13247 0.13705 0.14065 0.15329 Eigenvalues --- 0.15786 0.16294 0.17598 0.20055 0.20524 Eigenvalues --- 0.20773 0.22735 0.24139 0.26371 0.27009 Eigenvalues --- 0.28896 0.30171 0.30335 0.32438 0.32587 Eigenvalues --- 0.32836 0.33030 0.33067 0.33255 0.33419 Eigenvalues --- 0.33629 0.33780 0.33968 0.39266 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.59694 -0.58235 -0.34989 0.34858 0.13922 R10 A31 A33 A34 D43 1 -0.11293 0.05899 -0.04927 -0.04814 -0.04477 RFO step: Lambda0=3.698502052D-08 Lambda=-9.12315293D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483139 RMS(Int)= 0.00002152 Iteration 2 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 -0.00001 0.00000 -0.00005 -0.00005 2.05917 R2 2.05735 -0.00006 0.00000 -0.00020 -0.00020 2.05715 R3 2.05550 -0.00001 0.00000 -0.00004 -0.00004 2.05546 R4 2.86084 0.00040 0.00000 0.00136 0.00136 2.86220 R5 2.06713 -0.00004 0.00000 -0.00015 -0.00015 2.06698 R6 2.94128 0.00001 0.00000 -0.00010 -0.00010 2.94117 R7 2.67769 -0.00007 0.00000 -0.00002 -0.00002 2.67767 R8 2.06314 -0.00004 0.00000 0.00000 0.00000 2.06314 R9 2.88233 -0.00008 0.00000 -0.00018 -0.00018 2.88215 R10 2.68016 -0.00006 0.00000 -0.00047 -0.00047 2.67968 R11 2.05750 -0.00001 0.00000 0.00003 0.00003 2.05752 R12 2.06323 0.00004 0.00000 0.00005 0.00005 2.06328 R13 2.87580 0.00001 0.00000 -0.00007 -0.00007 2.87573 R14 2.06245 -0.00001 0.00000 -0.00004 -0.00004 2.06241 R15 2.05813 -0.00001 0.00000 -0.00004 -0.00004 2.05809 R16 2.05793 -0.00001 0.00000 -0.00002 -0.00002 2.05790 R17 2.56853 0.00061 0.00000 0.00156 0.00156 2.57009 R18 2.26102 -0.00009 0.00000 -0.00038 -0.00038 2.26064 R19 2.22003 -0.00006 0.00000 -0.00079 -0.00079 2.21924 R20 2.57712 0.00038 0.00000 0.00109 0.00108 2.57820 A1 1.89679 -0.00007 0.00000 -0.00030 -0.00030 1.89649 A2 1.89463 -0.00002 0.00000 -0.00056 -0.00056 1.89407 A3 1.93979 -0.00011 0.00000 -0.00065 -0.00065 1.93915 A4 1.89445 -0.00012 0.00000 -0.00026 -0.00026 1.89419 A5 1.91293 0.00026 0.00000 0.00191 0.00191 1.91485 A6 1.92441 0.00006 0.00000 -0.00017 -0.00017 1.92424 A7 1.93828 0.00007 0.00000 0.00111 0.00111 1.93939 A8 1.95624 0.00009 0.00000 -0.00004 -0.00004 1.95620 A9 1.84768 -0.00007 0.00000 -0.00136 -0.00136 1.84632 A10 1.87529 -0.00005 0.00000 -0.00005 -0.00005 1.87524 A11 1.88075 -0.00003 0.00000 -0.00002 -0.00002 1.88073 A12 1.96514 -0.00002 0.00000 0.00041 0.00041 1.96554 A13 1.87791 0.00005 0.00000 -0.00041 -0.00041 1.87751 A14 1.98111 -0.00015 0.00000 -0.00093 -0.00093 1.98018 A15 1.94469 0.00008 0.00000 0.00124 0.00124 1.94593 A16 1.91234 0.00002 0.00000 0.00035 0.00035 1.91269 A17 1.77501 -0.00004 0.00000 -0.00084 -0.00084 1.77417 A18 1.95945 0.00006 0.00000 0.00056 0.00056 1.96000 A19 1.90897 -0.00001 0.00000 -0.00030 -0.00030 1.90867 A20 1.87432 -0.00006 0.00000 -0.00037 -0.00037 1.87395 A21 1.96435 0.00004 0.00000 0.00034 0.00034 1.96469 A22 1.85634 0.00001 0.00000 -0.00005 -0.00005 1.85629 A23 1.92741 0.00000 0.00000 0.00021 0.00021 1.92762 A24 1.92859 0.00002 0.00000 0.00014 0.00014 1.92874 A25 1.94270 0.00000 0.00000 -0.00001 -0.00001 1.94269 A26 1.92855 0.00001 0.00000 0.00007 0.00007 1.92862 A27 1.93739 0.00001 0.00000 0.00006 0.00006 1.93744 A28 1.88295 -0.00001 0.00000 -0.00005 -0.00005 1.88290 A29 1.88518 -0.00001 0.00000 -0.00002 -0.00002 1.88516 A30 1.88497 -0.00001 0.00000 -0.00006 -0.00006 1.88491 A31 1.96222 0.00004 0.00000 0.00083 0.00083 1.96305 A32 1.88179 -0.00002 0.00000 0.00024 0.00024 1.88203 A33 1.97243 0.00007 0.00000 0.00075 0.00074 1.97318 A34 1.92238 -0.00002 0.00000 -0.00067 -0.00068 1.92170 A35 3.13059 -0.00004 0.00000 0.00067 0.00066 3.13126 A36 3.13374 -0.00004 0.00000 -0.00036 -0.00036 3.13338 D1 -3.09910 -0.00002 0.00000 0.01109 0.01109 -3.08800 D2 -1.00135 0.00003 0.00000 0.01177 0.01177 -0.98958 D3 1.14744 0.00001 0.00000 0.01134 0.01134 1.15878 D4 -1.00215 -0.00001 0.00000 0.01156 0.01156 -0.99059 D5 1.09560 0.00004 0.00000 0.01224 0.01224 1.10784 D6 -3.03879 0.00002 0.00000 0.01180 0.01180 -3.02699 D7 1.08227 0.00004 0.00000 0.01233 0.01233 1.09460 D8 -3.10317 0.00009 0.00000 0.01301 0.01301 -3.09016 D9 -0.95438 0.00007 0.00000 0.01257 0.01257 -0.94180 D10 -0.62326 -0.00009 0.00000 -0.00527 -0.00527 -0.62854 D11 1.49573 -0.00013 0.00000 -0.00572 -0.00572 1.49002 D12 -2.55481 -0.00011 0.00000 -0.00467 -0.00467 -2.55947 D13 1.51077 0.00002 0.00000 -0.00395 -0.00395 1.50682 D14 -2.65342 -0.00002 0.00000 -0.00439 -0.00439 -2.65781 D15 -0.42077 0.00000 0.00000 -0.00334 -0.00334 -0.42411 D16 -2.70429 -0.00005 0.00000 -0.00377 -0.00377 -2.70806 D17 -0.58529 -0.00009 0.00000 -0.00421 -0.00421 -0.58950 D18 1.64735 -0.00007 0.00000 -0.00316 -0.00316 1.64419 D19 3.06275 -0.00003 0.00000 0.00172 0.00172 3.06447 D20 0.98764 -0.00007 0.00000 0.00115 0.00115 0.98880 D21 -1.07728 0.00002 0.00000 0.00099 0.00099 -1.07629 D22 1.17115 0.00000 0.00000 0.00031 0.00031 1.17146 D23 -0.83645 0.00004 0.00000 0.00072 0.00072 -0.83572 D24 -2.96279 0.00002 0.00000 0.00058 0.00058 -2.96221 D25 -3.01241 -0.00003 0.00000 -0.00059 -0.00059 -3.01300 D26 1.26317 0.00001 0.00000 -0.00017 -0.00017 1.26300 D27 -0.86318 -0.00001 0.00000 -0.00031 -0.00031 -0.86349 D28 -1.05384 -0.00003 0.00000 -0.00110 -0.00110 -1.05494 D29 -3.06144 0.00001 0.00000 -0.00068 -0.00068 -3.06212 D30 1.09540 -0.00001 0.00000 -0.00082 -0.00082 1.09458 D31 -0.95308 0.00002 0.00000 -0.00179 -0.00178 -0.95487 D32 -2.94951 -0.00005 0.00000 -0.00138 -0.00138 -2.95089 D33 1.29116 -0.00008 0.00000 -0.00155 -0.00155 1.28961 D34 1.03639 -0.00001 0.00000 0.00059 0.00059 1.03698 D35 3.12818 -0.00001 0.00000 0.00057 0.00057 3.12875 D36 -1.06415 -0.00001 0.00000 0.00059 0.00059 -1.06356 D37 -3.10790 0.00000 0.00000 0.00059 0.00059 -3.10731 D38 -1.01611 0.00000 0.00000 0.00057 0.00057 -1.01554 D39 1.07475 0.00000 0.00000 0.00058 0.00058 1.07533 D40 -1.05888 0.00002 0.00000 0.00074 0.00074 -1.05814 D41 1.03292 0.00002 0.00000 0.00072 0.00072 1.03363 D42 3.12377 0.00002 0.00000 0.00073 0.00073 3.12450 D43 0.24952 0.00002 0.00000 0.00215 0.00216 0.25167 D44 0.20998 -0.00003 0.00000 -0.00532 -0.00532 0.20466 D45 0.18131 -0.00003 0.00000 0.00403 0.00403 0.18533 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.026790 0.001800 NO RMS Displacement 0.004832 0.001200 NO Predicted change in Energy=-4.550172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680555 -1.815264 -0.524541 2 1 0 1.221229 -2.477243 0.209066 3 1 0 1.480856 -2.206965 -1.520401 4 1 0 2.756189 -1.813784 -0.362969 5 6 0 1.131158 -0.408529 -0.409224 6 1 0 1.551866 0.243310 -1.180265 7 6 0 -0.417414 -0.370945 -0.560552 8 1 0 -0.694808 -1.125258 -1.299480 9 6 0 -1.161488 -0.635423 0.744261 10 1 0 -0.985008 0.188528 1.433776 11 1 0 -0.713680 -1.520132 1.201294 12 6 0 -2.654418 -0.841876 0.533728 13 1 0 -2.848339 -1.687254 -0.128724 14 1 0 -3.149643 -1.040526 1.483155 15 1 0 -3.112636 0.042674 0.093823 16 8 0 1.567527 0.073742 0.849653 17 8 0 1.226642 1.374286 1.054765 18 1 0 0.407901 1.672073 0.234966 19 8 0 -0.848773 0.822361 -1.193605 20 8 0 -0.400882 1.950064 -0.569854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 H 1.088598 1.769608 0.000000 4 H 1.087703 1.767344 1.766555 0.000000 5 C 1.514609 2.161013 2.142749 2.148862 0.000000 6 H 2.164316 3.072616 2.474789 2.519921 1.093798 7 C 2.547318 2.777401 2.809930 3.491788 1.556402 8 H 2.592101 2.788328 2.439756 3.641497 2.154161 9 C 3.328527 3.058770 3.818431 4.238241 2.576477 10 H 3.867223 3.670658 4.532773 4.608047 2.869021 11 H 2.966137 2.375805 3.563053 3.817478 2.689397 12 C 4.567209 4.219060 4.814914 5.569859 3.925243 13 H 4.547959 4.159275 4.576984 5.610848 4.189297 14 H 5.287898 4.774094 5.641227 6.235780 4.722899 15 H 5.177739 5.014544 5.363465 6.172374 4.297258 16 O 2.338703 2.652886 3.290333 2.538922 1.416960 17 O 3.587963 3.943287 4.418310 3.809629 2.308854 18 H 3.789198 4.228356 4.390840 4.245371 2.294991 19 O 3.715132 4.140021 3.835463 4.542572 2.459770 20 O 4.302573 4.779018 4.661048 4.916955 2.817075 6 7 8 9 10 6 H 0.000000 7 C 2.153930 0.000000 8 H 2.633388 1.091765 0.000000 9 C 3.440678 1.525167 2.152814 0.000000 10 H 3.643068 2.147677 3.046464 1.088794 0.000000 11 H 3.730181 2.124267 2.531829 1.091843 1.745620 12 C 4.669927 2.534445 2.698338 1.521771 2.158414 13 H 4.918802 2.797953 2.514797 2.171156 3.071151 14 H 5.553938 3.477090 3.711664 2.159359 2.489710 15 H 4.839538 2.804195 3.025103 2.165609 2.518640 16 O 2.037049 2.475160 3.342834 2.821621 2.621032 17 O 2.525913 2.891021 3.934738 3.136640 2.537926 18 H 2.313633 2.342630 3.375730 2.836706 2.361831 19 O 2.469523 1.418028 1.956562 2.445046 2.706185 20 O 2.664364 2.321086 3.174327 2.998361 2.731071 11 12 13 14 15 11 H 0.000000 12 C 2.161513 0.000000 13 H 2.520644 1.091381 0.000000 14 H 2.498676 1.089092 1.762724 0.000000 15 H 3.069828 1.088994 1.764095 1.762083 0.000000 16 O 2.804994 4.331625 4.853679 4.888211 4.740903 17 O 3.487690 4.499498 5.232508 5.016643 4.639605 18 H 3.518793 3.973285 4.692595 4.644598 3.881886 19 O 3.352770 3.002285 3.380888 3.991165 2.718540 20 O 3.908590 3.753831 4.406214 4.551282 3.381156 16 17 18 19 20 16 O 0.000000 17 O 1.360032 0.000000 18 H 2.068147 1.196279 0.000000 19 O 3.251743 3.109202 2.083760 0.000000 20 O 3.067608 2.370600 1.174370 1.364326 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 1.695958 -1.798987 -0.523753 2 1 0 1.240071 -2.464234 0.209042 3 1 0 1.499709 -2.191394 -1.520020 4 1 0 2.771401 -1.790842 -0.361111 5 6 0 1.137627 -0.395790 -0.408229 6 1 0 1.554999 0.259094 -1.178502 7 6 0 -0.410999 -0.367845 -0.561076 8 1 0 -0.682921 -1.123485 -1.300684 9 6 0 -1.154691 -0.637697 0.742855 10 1 0 -0.984070 0.186973 1.432986 11 1 0 -0.701791 -1.519825 1.199859 12 6 0 -2.646086 -0.853402 0.530727 13 1 0 -2.834040 -1.699622 -0.132370 14 1 0 -3.140994 -1.055672 1.479555 15 1 0 -3.109412 0.028492 0.090841 16 8 0 1.569712 0.088528 0.851340 17 8 0 1.220468 1.386795 1.056809 18 1 0 0.400686 1.679881 0.236356 19 8 0 -0.849213 0.823071 -1.193918 20 8 0 -0.409029 1.953226 -0.569118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8709375 1.3992222 1.1064656 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.9993549987 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.9867142814 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts42.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000352 0.000085 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 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) = -497.829746162 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 -0.000002943 0.000007063 -0.000002266 2 1 0.000004475 -0.000001483 -0.000000678 3 1 -0.000001009 -0.000000882 -0.000000405 4 1 0.000000274 -0.000000490 0.000000671 5 6 0.000002714 0.000001266 0.000008303 6 1 -0.000000428 0.000001670 0.000001028 7 6 0.000001578 0.000002539 -0.000005152 8 1 0.000001513 -0.000001333 0.000001153 9 6 0.000001265 0.000001314 0.000002676 10 1 -0.000000808 -0.000000065 0.000000757 11 1 -0.000004020 0.000000280 -0.000001371 12 6 -0.000001351 0.000001033 -0.000001183 13 1 -0.000000443 0.000000470 -0.000002275 14 1 -0.000001474 0.000000403 -0.000001086 15 1 -0.000000258 0.000001164 -0.000002128 16 8 -0.000015392 0.000064051 0.000013451 17 8 0.000017257 -0.000073725 -0.000007293 18 1 -0.000000047 -0.000004162 0.000001655 19 8 0.000014231 0.000048013 0.000025126 20 8 -0.000015135 -0.000047128 -0.000030983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073725 RMS 0.000016900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075175 RMS 0.000009911 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.29787 0.00158 0.00186 0.00233 0.00702 Eigenvalues --- 0.01025 0.01217 0.03130 0.03455 0.03688 Eigenvalues --- 0.03863 0.03900 0.04382 0.04493 0.04516 Eigenvalues --- 0.04561 0.05333 0.05740 0.06154 0.07184 Eigenvalues --- 0.07499 0.09230 0.10389 0.11732 0.12103 Eigenvalues --- 0.12313 0.13248 0.13706 0.14066 0.15331 Eigenvalues --- 0.15786 0.16295 0.17598 0.20060 0.20528 Eigenvalues --- 0.20778 0.22740 0.24156 0.26372 0.27025 Eigenvalues --- 0.28905 0.30180 0.30355 0.32439 0.32588 Eigenvalues --- 0.32847 0.33036 0.33072 0.33256 0.33422 Eigenvalues --- 0.33629 0.33788 0.33978 0.39546 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.59688 -0.58243 -0.34953 0.34886 0.13920 R10 A31 A33 A34 D43 1 -0.11297 0.05910 -0.04930 -0.04814 -0.04445 RFO step: Lambda0=8.853140443D-11 Lambda=-4.47591805D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028180 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R4 2.86220 0.00000 0.00000 -0.00003 -0.00003 2.86217 R5 2.06698 0.00000 0.00000 0.00001 0.00001 2.06698 R6 2.94117 0.00000 0.00000 0.00002 0.00002 2.94120 R7 2.67767 0.00000 0.00000 0.00000 0.00000 2.67767 R8 2.06314 0.00000 0.00000 0.00000 0.00000 2.06313 R9 2.88215 0.00000 0.00000 0.00002 0.00002 2.88216 R10 2.67968 0.00000 0.00000 0.00002 0.00002 2.67970 R11 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R12 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R13 2.87573 0.00000 0.00000 0.00001 0.00001 2.87574 R14 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R15 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R16 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R17 2.57009 -0.00008 0.00000 -0.00020 -0.00020 2.56989 R18 2.26064 0.00000 0.00000 0.00002 0.00002 2.26066 R19 2.21924 0.00000 0.00000 0.00004 0.00004 2.21928 R20 2.57820 -0.00006 0.00000 -0.00015 -0.00015 2.57805 A1 1.89649 0.00000 0.00000 0.00000 0.00000 1.89648 A2 1.89407 0.00000 0.00000 -0.00003 -0.00003 1.89404 A3 1.93915 0.00001 0.00000 0.00002 0.00002 1.93917 A4 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A5 1.91485 0.00000 0.00000 0.00001 0.00001 1.91486 A6 1.92424 0.00000 0.00000 0.00000 0.00000 1.92424 A7 1.93939 0.00000 0.00000 -0.00001 -0.00001 1.93938 A8 1.95620 0.00001 0.00000 0.00008 0.00008 1.95628 A9 1.84632 0.00000 0.00000 0.00004 0.00004 1.84636 A10 1.87524 0.00000 0.00000 -0.00006 -0.00006 1.87519 A11 1.88073 0.00000 0.00000 -0.00002 -0.00002 1.88071 A12 1.96554 0.00000 0.00000 -0.00003 -0.00003 1.96551 A13 1.87751 0.00000 0.00000 0.00004 0.00004 1.87754 A14 1.98018 0.00000 0.00000 0.00003 0.00003 1.98020 A15 1.94593 0.00000 0.00000 -0.00008 -0.00008 1.94585 A16 1.91269 0.00000 0.00000 -0.00002 -0.00002 1.91266 A17 1.77417 0.00000 0.00000 0.00005 0.00005 1.77423 A18 1.96000 0.00000 0.00000 -0.00001 -0.00001 1.95999 A19 1.90867 0.00000 0.00000 0.00004 0.00004 1.90871 A20 1.87395 0.00000 0.00000 -0.00002 -0.00002 1.87393 A21 1.96469 0.00000 0.00000 -0.00001 -0.00001 1.96468 A22 1.85629 0.00000 0.00000 0.00001 0.00001 1.85630 A23 1.92762 0.00000 0.00000 -0.00001 -0.00001 1.92760 A24 1.92874 0.00000 0.00000 -0.00001 -0.00001 1.92873 A25 1.94269 0.00000 0.00000 0.00000 0.00000 1.94269 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.93744 0.00000 0.00000 0.00000 0.00000 1.93744 A28 1.88290 0.00000 0.00000 0.00000 0.00000 1.88291 A29 1.88516 0.00000 0.00000 0.00000 0.00000 1.88516 A30 1.88491 0.00000 0.00000 0.00000 0.00000 1.88491 A31 1.96305 0.00000 0.00000 -0.00004 -0.00004 1.96301 A32 1.88203 0.00000 0.00000 -0.00001 -0.00001 1.88202 A33 1.97318 -0.00001 0.00000 -0.00003 -0.00003 1.97315 A34 1.92170 0.00000 0.00000 0.00006 0.00006 1.92176 A35 3.13126 0.00001 0.00000 -0.00007 -0.00007 3.13118 A36 3.13338 0.00000 0.00000 0.00007 0.00007 3.13345 D1 -3.08800 0.00000 0.00000 -0.00044 -0.00044 -3.08844 D2 -0.98958 0.00000 0.00000 -0.00047 -0.00047 -0.99004 D3 1.15878 0.00000 0.00000 -0.00044 -0.00044 1.15834 D4 -0.99059 0.00000 0.00000 -0.00043 -0.00043 -0.99101 D5 1.10784 0.00000 0.00000 -0.00045 -0.00045 1.10739 D6 -3.02699 0.00000 0.00000 -0.00042 -0.00042 -3.02741 D7 1.09460 0.00000 0.00000 -0.00042 -0.00042 1.09418 D8 -3.09016 0.00000 0.00000 -0.00045 -0.00045 -3.09060 D9 -0.94180 0.00000 0.00000 -0.00042 -0.00042 -0.94222 D10 -0.62854 0.00000 0.00000 0.00030 0.00030 -0.62824 D11 1.49002 0.00001 0.00000 0.00031 0.00031 1.49033 D12 -2.55947 0.00000 0.00000 0.00025 0.00025 -2.55922 D13 1.50682 0.00000 0.00000 0.00030 0.00030 1.50712 D14 -2.65781 0.00000 0.00000 0.00031 0.00031 -2.65750 D15 -0.42411 0.00000 0.00000 0.00025 0.00025 -0.42386 D16 -2.70806 0.00000 0.00000 0.00022 0.00022 -2.70784 D17 -0.58950 0.00000 0.00000 0.00023 0.00023 -0.58927 D18 1.64419 0.00000 0.00000 0.00017 0.00017 1.64436 D19 3.06447 0.00000 0.00000 -0.00016 -0.00016 3.06432 D20 0.98880 0.00000 0.00000 -0.00016 -0.00016 0.98864 D21 -1.07629 0.00000 0.00000 -0.00006 -0.00006 -1.07635 D22 1.17146 0.00000 0.00000 -0.00029 -0.00029 1.17117 D23 -0.83572 0.00000 0.00000 -0.00031 -0.00031 -0.83604 D24 -2.96221 0.00000 0.00000 -0.00028 -0.00028 -2.96249 D25 -3.01300 0.00000 0.00000 -0.00024 -0.00024 -3.01324 D26 1.26300 0.00000 0.00000 -0.00026 -0.00026 1.26274 D27 -0.86349 0.00000 0.00000 -0.00023 -0.00023 -0.86372 D28 -1.05494 0.00000 0.00000 -0.00019 -0.00019 -1.05513 D29 -3.06212 0.00000 0.00000 -0.00022 -0.00022 -3.06233 D30 1.09458 0.00000 0.00000 -0.00019 -0.00019 1.09439 D31 -0.95487 0.00000 0.00000 0.00022 0.00022 -0.95464 D32 -2.95089 0.00000 0.00000 0.00018 0.00018 -2.95070 D33 1.28961 0.00000 0.00000 0.00019 0.00019 1.28980 D34 1.03698 0.00000 0.00000 0.00008 0.00008 1.03706 D35 3.12875 0.00000 0.00000 0.00008 0.00008 3.12883 D36 -1.06356 0.00000 0.00000 0.00008 0.00008 -1.06348 D37 -3.10731 0.00000 0.00000 0.00011 0.00011 -3.10720 D38 -1.01554 0.00000 0.00000 0.00012 0.00012 -1.01542 D39 1.07533 0.00000 0.00000 0.00011 0.00011 1.07545 D40 -1.05814 0.00000 0.00000 0.00012 0.00012 -1.05802 D41 1.03363 0.00000 0.00000 0.00012 0.00012 1.03375 D42 3.12450 0.00000 0.00000 0.00012 0.00012 3.12462 D43 0.25167 0.00000 0.00000 -0.00016 -0.00016 0.25152 D44 0.20466 0.00001 0.00000 0.00046 0.00046 0.20513 D45 0.18533 0.00000 0.00000 -0.00041 -0.00041 0.18492 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001290 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-2.233533D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5146 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5564 -DE/DX = 0.0 ! ! R7 R(5,16) 1.417 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5252 -DE/DX = 0.0 ! ! R10 R(7,19) 1.418 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0888 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5218 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0914 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.36 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1963 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1744 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3643 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.6608 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5222 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.105 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5294 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7126 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.251 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.1191 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.0819 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.7863 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4435 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7578 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.6174 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.5731 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.4557 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4934 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.5888 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.6525 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.2999 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.3588 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3694 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.5683 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3574 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4442 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5086 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3078 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.5017 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0073 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8824 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0119 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9977 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.4743 -DE/DX = 0.0 ! ! A32 A(16,17,18) 107.8322 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.0546 -DE/DX = 0.0 ! ! A34 A(18,20,19) 110.1054 -DE/DX = 0.0 ! ! A35 L(17,18,20,1,-1) 179.4078 -DE/DX = 0.0 ! ! A36 L(17,18,20,1,-2) 179.5295 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -176.9294 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -56.6985 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 66.3931 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -56.7563 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 63.4746 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -173.4338 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 62.7162 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -177.0529 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -53.9613 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -36.0125 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 85.3716 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -146.6471 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 86.3347 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -152.2812 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -24.2999 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -155.1602 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -33.7761 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 94.2052 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 175.5814 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 56.6538 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -61.667 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 67.1196 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -47.8835 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -169.7222 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -172.6324 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 72.3645 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -49.4742 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -60.4434 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -175.4465 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 62.7148 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -54.7099 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -169.0733 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 73.8892 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.4145 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 179.2642 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -60.9376 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.0358 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -58.1861 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 61.6121 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6269 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 59.2227 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 179.0209 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 14.4199 -DE/DX = 0.0 ! ! D44 D(16,17,20,19) 11.7264 -DE/DX = 0.0 ! ! D45 D(7,19,20,18) 10.6188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680555 -1.815264 -0.524541 2 1 0 1.221229 -2.477243 0.209066 3 1 0 1.480856 -2.206965 -1.520401 4 1 0 2.756189 -1.813784 -0.362969 5 6 0 1.131158 -0.408529 -0.409224 6 1 0 1.551866 0.243310 -1.180265 7 6 0 -0.417414 -0.370945 -0.560552 8 1 0 -0.694808 -1.125258 -1.299480 9 6 0 -1.161488 -0.635423 0.744261 10 1 0 -0.985008 0.188528 1.433776 11 1 0 -0.713680 -1.520132 1.201294 12 6 0 -2.654418 -0.841876 0.533728 13 1 0 -2.848339 -1.687254 -0.128724 14 1 0 -3.149643 -1.040526 1.483155 15 1 0 -3.112636 0.042674 0.093823 16 8 0 1.567527 0.073742 0.849653 17 8 0 1.226642 1.374286 1.054765 18 1 0 0.407901 1.672073 0.234966 19 8 0 -0.848773 0.822361 -1.193605 20 8 0 -0.400882 1.950064 -0.569854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 H 1.088598 1.769608 0.000000 4 H 1.087703 1.767344 1.766555 0.000000 5 C 1.514609 2.161013 2.142749 2.148862 0.000000 6 H 2.164316 3.072616 2.474789 2.519921 1.093798 7 C 2.547318 2.777401 2.809930 3.491788 1.556402 8 H 2.592101 2.788328 2.439756 3.641497 2.154161 9 C 3.328527 3.058770 3.818431 4.238241 2.576477 10 H 3.867223 3.670658 4.532773 4.608047 2.869021 11 H 2.966137 2.375805 3.563053 3.817478 2.689397 12 C 4.567209 4.219060 4.814914 5.569859 3.925243 13 H 4.547959 4.159275 4.576984 5.610848 4.189297 14 H 5.287898 4.774094 5.641227 6.235780 4.722899 15 H 5.177739 5.014544 5.363465 6.172374 4.297258 16 O 2.338703 2.652886 3.290333 2.538922 1.416960 17 O 3.587963 3.943287 4.418310 3.809629 2.308854 18 H 3.789198 4.228356 4.390840 4.245371 2.294991 19 O 3.715132 4.140021 3.835463 4.542572 2.459770 20 O 4.302573 4.779018 4.661048 4.916955 2.817075 6 7 8 9 10 6 H 0.000000 7 C 2.153930 0.000000 8 H 2.633388 1.091765 0.000000 9 C 3.440678 1.525167 2.152814 0.000000 10 H 3.643068 2.147677 3.046464 1.088794 0.000000 11 H 3.730181 2.124267 2.531829 1.091843 1.745620 12 C 4.669927 2.534445 2.698338 1.521771 2.158414 13 H 4.918802 2.797953 2.514797 2.171156 3.071151 14 H 5.553938 3.477090 3.711664 2.159359 2.489710 15 H 4.839538 2.804195 3.025103 2.165609 2.518640 16 O 2.037049 2.475160 3.342834 2.821621 2.621032 17 O 2.525913 2.891021 3.934738 3.136640 2.537926 18 H 2.313633 2.342630 3.375730 2.836706 2.361831 19 O 2.469523 1.418028 1.956562 2.445046 2.706185 20 O 2.664364 2.321086 3.174327 2.998361 2.731071 11 12 13 14 15 11 H 0.000000 12 C 2.161513 0.000000 13 H 2.520644 1.091381 0.000000 14 H 2.498676 1.089092 1.762724 0.000000 15 H 3.069828 1.088994 1.764095 1.762083 0.000000 16 O 2.804994 4.331625 4.853679 4.888211 4.740903 17 O 3.487690 4.499498 5.232508 5.016643 4.639605 18 H 3.518793 3.973285 4.692595 4.644598 3.881886 19 O 3.352770 3.002285 3.380888 3.991165 2.718540 20 O 3.908590 3.753831 4.406214 4.551282 3.381156 16 17 18 19 20 16 O 0.000000 17 O 1.360032 0.000000 18 H 2.068147 1.196279 0.000000 19 O 3.251743 3.109202 2.083760 0.000000 20 O 3.067608 2.370600 1.174370 1.364326 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 1.695958 -1.798987 -0.523753 2 1 0 1.240071 -2.464234 0.209042 3 1 0 1.499709 -2.191394 -1.520020 4 1 0 2.771401 -1.790842 -0.361111 5 6 0 1.137627 -0.395790 -0.408229 6 1 0 1.554999 0.259094 -1.178502 7 6 0 -0.410999 -0.367845 -0.561076 8 1 0 -0.682921 -1.123485 -1.300684 9 6 0 -1.154691 -0.637697 0.742855 10 1 0 -0.984070 0.186973 1.432986 11 1 0 -0.701791 -1.519825 1.199859 12 6 0 -2.646086 -0.853402 0.530727 13 1 0 -2.834040 -1.699622 -0.132370 14 1 0 -3.140994 -1.055672 1.479555 15 1 0 -3.109412 0.028492 0.090841 16 8 0 1.569712 0.088528 0.851340 17 8 0 1.220468 1.386795 1.056809 18 1 0 0.400686 1.679881 0.236356 19 8 0 -0.849213 0.823071 -1.193918 20 8 0 -0.409029 1.953226 -0.569118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8709375 1.3992222 1.1064656 ********************************************************************** 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 -- -19.36074 -19.35682 -19.31872 -19.31693 -10.37435 Alpha occ. eigenvalues -- -10.37106 -10.30655 -10.30240 -10.28440 -1.29063 Alpha occ. eigenvalues -- -1.27062 -1.03924 -0.99101 -0.90740 -0.87074 Alpha occ. eigenvalues -- -0.80257 -0.74156 -0.69368 -0.67381 -0.62360 Alpha occ. eigenvalues -- -0.61627 -0.59048 -0.56860 -0.55517 -0.52657 Alpha occ. eigenvalues -- -0.52285 -0.51166 -0.49809 -0.48744 -0.47473 Alpha occ. eigenvalues -- -0.46730 -0.44211 -0.44011 -0.43399 -0.37837 Alpha occ. eigenvalues -- -0.36882 -0.34722 Alpha virt. eigenvalues -- 0.02507 0.03302 0.03759 0.04393 0.05300 Alpha virt. eigenvalues -- 0.05621 0.05868 0.06600 0.06820 0.07996 Alpha virt. eigenvalues -- 0.08496 0.09531 0.10210 0.10641 0.11045 Alpha virt. eigenvalues -- 0.11188 0.11847 0.12192 0.12835 0.13079 Alpha virt. eigenvalues -- 0.13501 0.13658 0.14506 0.14880 0.15035 Alpha virt. eigenvalues -- 0.15389 0.15786 0.16791 0.17094 0.17757 Alpha virt. eigenvalues -- 0.18506 0.19076 0.19587 0.20149 0.20507 Alpha virt. eigenvalues -- 0.21169 0.21538 0.21774 0.22596 0.23347 Alpha virt. eigenvalues -- 0.24022 0.24464 0.24579 0.25333 0.25706 Alpha virt. eigenvalues -- 0.26001 0.26671 0.27412 0.27643 0.27659 Alpha virt. eigenvalues -- 0.28804 0.29132 0.29356 0.29650 0.30036 Alpha virt. eigenvalues -- 0.30811 0.31708 0.32279 0.32645 0.33354 Alpha virt. eigenvalues -- 0.33584 0.34006 0.34293 0.34749 0.35954 Alpha virt. eigenvalues -- 0.36397 0.36696 0.37313 0.37427 0.38217 Alpha virt. eigenvalues -- 0.38653 0.39435 0.39712 0.40069 0.40453 Alpha virt. eigenvalues -- 0.40844 0.41141 0.41499 0.41777 0.42484 Alpha virt. eigenvalues -- 0.42871 0.43468 0.43757 0.44266 0.44672 Alpha virt. eigenvalues -- 0.45126 0.45637 0.46029 0.46338 0.47884 Alpha virt. eigenvalues -- 0.48039 0.49176 0.49270 0.49539 0.50249 Alpha virt. eigenvalues -- 0.50709 0.51308 0.51823 0.51940 0.52556 Alpha virt. eigenvalues -- 0.53553 0.53750 0.54477 0.54753 0.55285 Alpha virt. eigenvalues -- 0.56103 0.56529 0.57060 0.57321 0.58030 Alpha virt. eigenvalues -- 0.58976 0.60314 0.60384 0.61287 0.61663 Alpha virt. eigenvalues -- 0.61890 0.62403 0.63310 0.64655 0.65291 Alpha virt. eigenvalues -- 0.66058 0.67373 0.68476 0.69034 0.69799 Alpha virt. eigenvalues -- 0.70158 0.71099 0.72242 0.72663 0.73338 Alpha virt. eigenvalues -- 0.73600 0.74026 0.74785 0.76656 0.76814 Alpha virt. eigenvalues -- 0.77200 0.77744 0.79290 0.79656 0.79841 Alpha virt. eigenvalues -- 0.80435 0.80994 0.81887 0.82966 0.83377 Alpha virt. eigenvalues -- 0.83943 0.84222 0.85160 0.85557 0.86374 Alpha virt. eigenvalues -- 0.86931 0.87361 0.87950 0.88588 0.89463 Alpha virt. eigenvalues -- 0.90303 0.91011 0.91113 0.91526 0.92145 Alpha virt. eigenvalues -- 0.93155 0.94150 0.94597 0.95289 0.95686 Alpha virt. eigenvalues -- 0.96238 0.96420 0.96905 0.97450 0.98222 Alpha virt. eigenvalues -- 0.98980 0.99812 1.00410 1.00916 1.01109 Alpha virt. eigenvalues -- 1.01906 1.03367 1.04016 1.04342 1.05714 Alpha virt. eigenvalues -- 1.06577 1.07032 1.07921 1.08116 1.09652 Alpha virt. eigenvalues -- 1.09729 1.10443 1.11209 1.11736 1.12710 Alpha virt. eigenvalues -- 1.12833 1.13100 1.14370 1.15217 1.16231 Alpha virt. eigenvalues -- 1.17030 1.17639 1.18151 1.19233 1.19489 Alpha virt. eigenvalues -- 1.20266 1.21115 1.21823 1.22745 1.23775 Alpha virt. eigenvalues -- 1.24601 1.24899 1.25720 1.26731 1.27409 Alpha virt. eigenvalues -- 1.28164 1.29144 1.29717 1.30188 1.31584 Alpha virt. eigenvalues -- 1.32295 1.32747 1.34044 1.34474 1.36046 Alpha virt. eigenvalues -- 1.36439 1.37419 1.38275 1.38692 1.39573 Alpha virt. eigenvalues -- 1.40800 1.41062 1.41550 1.42573 1.43160 Alpha virt. eigenvalues -- 1.44528 1.45265 1.46032 1.46342 1.47561 Alpha virt. eigenvalues -- 1.47947 1.49343 1.49798 1.50835 1.51749 Alpha virt. eigenvalues -- 1.52196 1.53366 1.54243 1.54904 1.55212 Alpha virt. eigenvalues -- 1.55627 1.56372 1.56984 1.57055 1.58003 Alpha virt. eigenvalues -- 1.59165 1.60014 1.60200 1.61035 1.61652 Alpha virt. eigenvalues -- 1.62263 1.62925 1.63722 1.65019 1.65938 Alpha virt. eigenvalues -- 1.66423 1.67008 1.67237 1.68080 1.68865 Alpha virt. eigenvalues -- 1.69833 1.70535 1.71295 1.72050 1.73260 Alpha virt. eigenvalues -- 1.74620 1.75444 1.75999 1.76658 1.77191 Alpha virt. eigenvalues -- 1.78010 1.78878 1.79756 1.80169 1.81230 Alpha virt. eigenvalues -- 1.81834 1.82782 1.84651 1.84803 1.86022 Alpha virt. eigenvalues -- 1.87250 1.88873 1.89303 1.90282 1.90768 Alpha virt. eigenvalues -- 1.91296 1.92306 1.93983 1.94064 1.95024 Alpha virt. eigenvalues -- 1.95915 1.97087 1.98475 2.00408 2.00777 Alpha virt. eigenvalues -- 2.01786 2.02752 2.04531 2.05430 2.06779 Alpha virt. eigenvalues -- 2.08129 2.08620 2.09481 2.11143 2.12182 Alpha virt. eigenvalues -- 2.12459 2.13751 2.14996 2.15400 2.16380 Alpha virt. eigenvalues -- 2.17354 2.18453 2.19007 2.20710 2.21218 Alpha virt. eigenvalues -- 2.22729 2.24012 2.25149 2.25616 2.27762 Alpha virt. eigenvalues -- 2.28125 2.30450 2.30954 2.32667 2.34235 Alpha virt. eigenvalues -- 2.36004 2.36870 2.37923 2.38731 2.40682 Alpha virt. eigenvalues -- 2.41697 2.43976 2.44400 2.46225 2.48067 Alpha virt. eigenvalues -- 2.48874 2.51276 2.51964 2.55029 2.56342 Alpha virt. eigenvalues -- 2.56878 2.58595 2.59356 2.59929 2.61357 Alpha virt. eigenvalues -- 2.61829 2.64076 2.64982 2.68168 2.71131 Alpha virt. eigenvalues -- 2.73693 2.74960 2.76192 2.77050 2.78146 Alpha virt. eigenvalues -- 2.79208 2.81798 2.84067 2.84341 2.88167 Alpha virt. eigenvalues -- 2.89243 2.91345 2.92064 2.95279 2.96859 Alpha virt. eigenvalues -- 2.98732 3.00664 3.01982 3.04583 3.09635 Alpha virt. eigenvalues -- 3.10262 3.11529 3.13148 3.13386 3.17094 Alpha virt. eigenvalues -- 3.19149 3.20656 3.21925 3.22819 3.23425 Alpha virt. eigenvalues -- 3.24592 3.26061 3.27868 3.28712 3.29597 Alpha virt. eigenvalues -- 3.30257 3.32819 3.35275 3.36670 3.37609 Alpha virt. eigenvalues -- 3.38728 3.40603 3.42140 3.42214 3.43140 Alpha virt. eigenvalues -- 3.43713 3.45824 3.47807 3.49080 3.50721 Alpha virt. eigenvalues -- 3.50870 3.51586 3.52417 3.53072 3.54957 Alpha virt. eigenvalues -- 3.56087 3.57851 3.58422 3.59718 3.60616 Alpha virt. eigenvalues -- 3.62105 3.62862 3.65304 3.67181 3.68034 Alpha virt. eigenvalues -- 3.68780 3.71013 3.71249 3.73327 3.73478 Alpha virt. eigenvalues -- 3.75010 3.75520 3.76888 3.77798 3.79578 Alpha virt. eigenvalues -- 3.79988 3.82107 3.83513 3.86256 3.88126 Alpha virt. eigenvalues -- 3.89119 3.91737 3.93157 3.93790 3.94929 Alpha virt. eigenvalues -- 3.95293 3.97057 3.98031 4.00463 4.01032 Alpha virt. eigenvalues -- 4.02092 4.03230 4.03335 4.05464 4.06486 Alpha virt. eigenvalues -- 4.07088 4.08181 4.08385 4.12252 4.12902 Alpha virt. eigenvalues -- 4.14912 4.15737 4.16822 4.19004 4.19413 Alpha virt. eigenvalues -- 4.22795 4.24820 4.26225 4.28007 4.28685 Alpha virt. eigenvalues -- 4.30152 4.32093 4.33143 4.33906 4.35800 Alpha virt. eigenvalues -- 4.36799 4.39005 4.40888 4.41916 4.43062 Alpha virt. eigenvalues -- 4.44220 4.46528 4.47396 4.48391 4.49058 Alpha virt. eigenvalues -- 4.51201 4.53000 4.53897 4.55784 4.58123 Alpha virt. eigenvalues -- 4.59730 4.60586 4.61130 4.62356 4.63322 Alpha virt. eigenvalues -- 4.64559 4.67413 4.67859 4.69339 4.72932 Alpha virt. eigenvalues -- 4.74776 4.75955 4.76838 4.79165 4.80382 Alpha virt. eigenvalues -- 4.83173 4.84796 4.86676 4.88274 4.89374 Alpha virt. eigenvalues -- 4.91489 4.93781 4.95441 4.96902 4.98920 Alpha virt. eigenvalues -- 4.99657 5.00819 5.02548 5.03969 5.05206 Alpha virt. eigenvalues -- 5.05825 5.08319 5.09200 5.10138 5.13369 Alpha virt. eigenvalues -- 5.13711 5.15540 5.16415 5.18470 5.18736 Alpha virt. eigenvalues -- 5.20840 5.22742 5.24506 5.25730 5.27043 Alpha virt. eigenvalues -- 5.30872 5.31079 5.35793 5.38404 5.40665 Alpha virt. eigenvalues -- 5.42353 5.43483 5.44630 5.47440 5.52086 Alpha virt. eigenvalues -- 5.52631 5.54510 5.56415 5.58426 5.61981 Alpha virt. eigenvalues -- 5.63643 5.64222 5.68928 5.71979 5.73193 Alpha virt. eigenvalues -- 5.75747 5.78161 5.84957 5.88378 5.91016 Alpha virt. eigenvalues -- 5.93576 5.94625 5.96149 5.98009 6.00131 Alpha virt. eigenvalues -- 6.01432 6.02763 6.05668 6.10869 6.13584 Alpha virt. eigenvalues -- 6.14736 6.22171 6.25925 6.31114 6.34973 Alpha virt. eigenvalues -- 6.42875 6.43674 6.46471 6.48094 6.48951 Alpha virt. eigenvalues -- 6.50695 6.52373 6.52708 6.56336 6.56989 Alpha virt. eigenvalues -- 6.60791 6.62823 6.65220 6.67423 6.67805 Alpha virt. eigenvalues -- 6.69167 6.72017 6.75898 6.77441 6.80873 Alpha virt. eigenvalues -- 6.89900 6.94969 6.95069 6.98136 6.99046 Alpha virt. eigenvalues -- 7.01773 7.03546 7.05419 7.05691 7.07639 Alpha virt. eigenvalues -- 7.07924 7.12367 7.20277 7.24194 7.25831 Alpha virt. eigenvalues -- 7.29526 7.34585 7.36640 7.45229 7.48857 Alpha virt. eigenvalues -- 7.57790 7.61889 7.70217 7.74180 7.85925 Alpha virt. eigenvalues -- 7.99357 8.00583 8.21006 8.44244 8.55031 Alpha virt. eigenvalues -- 8.64584 13.89689 14.76216 15.25009 15.77576 Alpha virt. eigenvalues -- 17.45978 17.57984 18.20368 18.52921 19.00856 Beta occ. eigenvalues -- -19.35535 -19.35175 -19.31047 -19.30871 -10.37434 Beta occ. eigenvalues -- -10.37095 -10.30656 -10.30211 -10.28441 -1.27646 Beta occ. eigenvalues -- -1.25587 -1.02515 -0.97307 -0.90218 -0.86697 Beta occ. eigenvalues -- -0.80017 -0.73932 -0.68817 -0.66856 -0.61717 Beta occ. eigenvalues -- -0.60724 -0.57602 -0.56247 -0.54401 -0.51371 Beta occ. eigenvalues -- -0.50711 -0.50580 -0.49201 -0.48139 -0.46639 Beta occ. eigenvalues -- -0.45777 -0.44039 -0.43532 -0.41503 -0.36366 Beta occ. eigenvalues -- -0.29594 Beta virt. eigenvalues -- -0.10225 0.02506 0.03300 0.03751 0.04330 Beta virt. eigenvalues -- 0.05297 0.05573 0.05806 0.06535 0.06775 Beta virt. eigenvalues -- 0.07965 0.08449 0.09567 0.10220 0.10632 Beta virt. eigenvalues -- 0.11081 0.11316 0.11959 0.12240 0.12878 Beta virt. eigenvalues -- 0.13183 0.13628 0.13832 0.14510 0.14951 Beta virt. eigenvalues -- 0.15061 0.15400 0.15812 0.16787 0.17167 Beta virt. eigenvalues -- 0.17994 0.18623 0.19177 0.19601 0.20148 Beta virt. eigenvalues -- 0.20738 0.21180 0.21556 0.21866 0.22559 Beta virt. eigenvalues -- 0.23473 0.24069 0.24510 0.24600 0.25299 Beta virt. eigenvalues -- 0.25735 0.26036 0.26760 0.27480 0.27661 Beta virt. eigenvalues -- 0.27709 0.28833 0.29140 0.29401 0.29659 Beta virt. eigenvalues -- 0.30042 0.30838 0.31634 0.32351 0.32660 Beta virt. eigenvalues -- 0.33359 0.33625 0.34028 0.34322 0.34800 Beta virt. eigenvalues -- 0.35973 0.36417 0.36708 0.37359 0.37449 Beta virt. eigenvalues -- 0.38230 0.38718 0.39446 0.39740 0.40097 Beta virt. eigenvalues -- 0.40478 0.40879 0.41174 0.41579 0.41832 Beta virt. eigenvalues -- 0.42560 0.42910 0.43475 0.43811 0.44324 Beta virt. eigenvalues -- 0.44714 0.45272 0.45679 0.46109 0.46412 Beta virt. eigenvalues -- 0.47940 0.48051 0.49201 0.49325 0.49600 Beta virt. eigenvalues -- 0.50289 0.50748 0.51354 0.51870 0.52076 Beta virt. eigenvalues -- 0.52577 0.53618 0.53809 0.54504 0.54821 Beta virt. eigenvalues -- 0.55325 0.56145 0.56577 0.57136 0.57360 Beta virt. eigenvalues -- 0.58070 0.59067 0.60417 0.60446 0.61321 Beta virt. eigenvalues -- 0.61744 0.61972 0.62454 0.63342 0.64713 Beta virt. eigenvalues -- 0.65306 0.66190 0.67426 0.68557 0.69087 Beta virt. eigenvalues -- 0.69852 0.70196 0.71157 0.72288 0.72703 Beta virt. eigenvalues -- 0.73357 0.73716 0.74069 0.74921 0.76709 Beta virt. eigenvalues -- 0.76844 0.77252 0.77821 0.79348 0.79750 Beta virt. eigenvalues -- 0.79900 0.80512 0.81057 0.82046 0.83001 Beta virt. eigenvalues -- 0.83397 0.83995 0.84248 0.85215 0.85632 Beta virt. eigenvalues -- 0.86427 0.87056 0.87422 0.88044 0.88678 Beta virt. eigenvalues -- 0.89581 0.90354 0.91066 0.91241 0.91586 Beta virt. eigenvalues -- 0.92213 0.93222 0.94227 0.94778 0.95378 Beta virt. eigenvalues -- 0.95729 0.96357 0.96506 0.97019 0.97501 Beta virt. eigenvalues -- 0.98354 0.99074 0.99900 1.00462 1.00977 Beta virt. eigenvalues -- 1.01165 1.01959 1.03473 1.04052 1.04403 Beta virt. eigenvalues -- 1.05796 1.06687 1.07125 1.07994 1.08192 Beta virt. eigenvalues -- 1.09699 1.09834 1.10480 1.11279 1.11757 Beta virt. eigenvalues -- 1.12783 1.12894 1.13126 1.14438 1.15285 Beta virt. eigenvalues -- 1.16301 1.17122 1.17693 1.18193 1.19285 Beta virt. eigenvalues -- 1.19512 1.20321 1.21140 1.21858 1.22802 Beta virt. eigenvalues -- 1.23837 1.24693 1.24959 1.25782 1.26789 Beta virt. eigenvalues -- 1.27484 1.28235 1.29232 1.29827 1.30276 Beta virt. eigenvalues -- 1.31638 1.32394 1.32904 1.34123 1.34530 Beta virt. eigenvalues -- 1.36141 1.36626 1.37515 1.38405 1.38808 Beta virt. eigenvalues -- 1.39665 1.40887 1.41190 1.41651 1.42722 Beta virt. eigenvalues -- 1.43353 1.44633 1.45347 1.46115 1.46410 Beta virt. eigenvalues -- 1.47829 1.48052 1.49444 1.49887 1.50904 Beta virt. eigenvalues -- 1.51849 1.52294 1.53436 1.54343 1.54984 Beta virt. eigenvalues -- 1.55308 1.55682 1.56478 1.57035 1.57179 Beta virt. eigenvalues -- 1.58053 1.59201 1.60094 1.60278 1.61126 Beta virt. eigenvalues -- 1.61729 1.62335 1.63005 1.63818 1.65100 Beta virt. eigenvalues -- 1.65979 1.66455 1.67119 1.67291 1.68176 Beta virt. eigenvalues -- 1.68922 1.69921 1.70607 1.71360 1.72115 Beta virt. eigenvalues -- 1.73311 1.74702 1.75567 1.76166 1.76765 Beta virt. eigenvalues -- 1.77290 1.78107 1.78988 1.79896 1.80272 Beta virt. eigenvalues -- 1.81316 1.81917 1.82930 1.84821 1.84935 Beta virt. eigenvalues -- 1.86138 1.87343 1.88967 1.89412 1.90384 Beta virt. eigenvalues -- 1.90906 1.91374 1.92453 1.94174 1.94195 Beta virt. eigenvalues -- 1.95174 1.96122 1.97156 1.98578 2.00674 Beta virt. eigenvalues -- 2.00920 2.02000 2.02852 2.04714 2.05570 Beta virt. eigenvalues -- 2.06883 2.08274 2.08891 2.09528 2.11204 Beta virt. eigenvalues -- 2.12324 2.12626 2.13866 2.15157 2.15603 Beta virt. eigenvalues -- 2.16599 2.17614 2.18630 2.19226 2.20896 Beta virt. eigenvalues -- 2.21409 2.22871 2.24159 2.25361 2.25902 Beta virt. eigenvalues -- 2.28145 2.28362 2.30887 2.31209 2.33086 Beta virt. eigenvalues -- 2.34757 2.36264 2.37171 2.38207 2.38916 Beta virt. eigenvalues -- 2.41030 2.42056 2.44294 2.44734 2.46430 Beta virt. eigenvalues -- 2.48341 2.49140 2.51580 2.52248 2.55360 Beta virt. eigenvalues -- 2.56601 2.57188 2.58882 2.59627 2.60224 Beta virt. eigenvalues -- 2.61637 2.62201 2.64427 2.65392 2.68424 Beta virt. eigenvalues -- 2.71373 2.73977 2.75313 2.76533 2.77488 Beta virt. eigenvalues -- 2.78432 2.79543 2.82108 2.84356 2.84617 Beta virt. eigenvalues -- 2.88451 2.89501 2.91644 2.92407 2.95511 Beta virt. eigenvalues -- 2.97124 2.99098 3.01118 3.02243 3.04806 Beta virt. eigenvalues -- 3.09851 3.10504 3.11733 3.13433 3.13672 Beta virt. eigenvalues -- 3.17345 3.19451 3.20917 3.22033 3.22996 Beta virt. eigenvalues -- 3.23608 3.24937 3.26670 3.27958 3.28872 Beta virt. eigenvalues -- 3.29876 3.30516 3.33106 3.35613 3.36816 Beta virt. eigenvalues -- 3.37812 3.38972 3.40692 3.42251 3.42360 Beta virt. eigenvalues -- 3.43312 3.43857 3.45911 3.47889 3.49166 Beta virt. eigenvalues -- 3.50855 3.50990 3.51663 3.52557 3.53174 Beta virt. eigenvalues -- 3.55075 3.56174 3.57943 3.58567 3.59771 Beta virt. eigenvalues -- 3.60714 3.62189 3.62968 3.65363 3.67251 Beta virt. eigenvalues -- 3.68182 3.68871 3.71106 3.71333 3.73365 Beta virt. eigenvalues -- 3.73514 3.75058 3.75605 3.76971 3.77856 Beta virt. eigenvalues -- 3.79686 3.80086 3.82197 3.83610 3.86336 Beta virt. eigenvalues -- 3.88226 3.89202 3.91872 3.93291 3.93898 Beta virt. eigenvalues -- 3.95074 3.95386 3.97176 3.98159 4.00562 Beta virt. eigenvalues -- 4.01159 4.02148 4.03302 4.03407 4.05525 Beta virt. eigenvalues -- 4.06555 4.07159 4.08315 4.08499 4.12359 Beta virt. eigenvalues -- 4.13058 4.15065 4.15924 4.16937 4.19081 Beta virt. eigenvalues -- 4.19535 4.22971 4.24948 4.26359 4.28159 Beta virt. eigenvalues -- 4.28850 4.30563 4.32199 4.33260 4.34304 Beta virt. eigenvalues -- 4.36105 4.36892 4.39195 4.41099 4.41966 Beta virt. eigenvalues -- 4.43308 4.44416 4.46662 4.47758 4.48479 Beta virt. eigenvalues -- 4.49144 4.51391 4.53344 4.54060 4.56458 Beta virt. eigenvalues -- 4.58483 4.59817 4.60759 4.61193 4.62488 Beta virt. eigenvalues -- 4.63488 4.64830 4.67483 4.68116 4.69468 Beta virt. eigenvalues -- 4.73108 4.74889 4.76093 4.77374 4.79461 Beta virt. eigenvalues -- 4.80473 4.83283 4.84949 4.86883 4.88356 Beta virt. eigenvalues -- 4.89727 4.91786 4.93879 4.95649 4.97033 Beta virt. eigenvalues -- 4.99179 4.99729 5.00942 5.02729 5.04100 Beta virt. eigenvalues -- 5.05307 5.06047 5.09050 5.09264 5.10243 Beta virt. eigenvalues -- 5.13591 5.13857 5.15641 5.16532 5.18555 Beta virt. eigenvalues -- 5.18945 5.20983 5.22828 5.24566 5.25868 Beta virt. eigenvalues -- 5.27158 5.30956 5.31231 5.35903 5.38481 Beta virt. eigenvalues -- 5.40738 5.42412 5.43577 5.44684 5.47491 Beta virt. eigenvalues -- 5.52131 5.52691 5.54612 5.56471 5.58513 Beta virt. eigenvalues -- 5.62136 5.64280 5.64461 5.69194 5.72254 Beta virt. eigenvalues -- 5.73455 5.76031 5.78285 5.85199 5.88556 Beta virt. eigenvalues -- 5.91116 5.93794 5.94717 5.96577 5.98346 Beta virt. eigenvalues -- 6.00313 6.01677 6.03187 6.06225 6.11785 Beta virt. eigenvalues -- 6.14399 6.15264 6.23601 6.26375 6.31918 Beta virt. eigenvalues -- 6.35764 6.43496 6.44086 6.46770 6.49024 Beta virt. eigenvalues -- 6.50204 6.51050 6.52969 6.53586 6.56584 Beta virt. eigenvalues -- 6.57329 6.61950 6.63993 6.66134 6.68013 Beta virt. eigenvalues -- 6.68901 6.70143 6.72862 6.76938 6.78451 Beta virt. eigenvalues -- 6.81828 6.91693 6.96956 6.97161 7.00134 Beta virt. eigenvalues -- 7.01400 7.03847 7.04946 7.06349 7.07263 Beta virt. eigenvalues -- 7.09022 7.10068 7.13917 7.21662 7.25556 Beta virt. eigenvalues -- 7.26895 7.30229 7.36217 7.38636 7.46361 Beta virt. eigenvalues -- 7.50610 7.59413 7.62782 7.70937 7.74834 Beta virt. eigenvalues -- 7.86702 8.00061 8.01244 8.21767 8.44777 Beta virt. eigenvalues -- 8.55573 8.65057 13.91073 14.77613 15.25787 Beta virt. eigenvalues -- 15.78307 17.45995 17.58005 18.20391 18.52955 Beta virt. eigenvalues -- 19.00898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.403364 0.385053 0.427710 0.491360 -0.394585 -0.239578 2 H 0.385053 0.436600 -0.024606 -0.005429 -0.020489 -0.008202 3 H 0.427710 -0.024606 0.370797 0.011461 -0.020920 -0.015270 4 H 0.491360 -0.005429 0.011461 0.370769 -0.052065 -0.031250 5 C -0.394585 -0.020489 -0.020920 -0.052065 6.135532 0.345634 6 H -0.239578 -0.008202 -0.015270 -0.031250 0.345634 0.690856 7 C 0.039550 -0.105793 0.018565 0.003259 -0.382372 -0.043935 8 H 0.011014 0.003893 -0.002777 -0.000475 -0.006397 -0.030731 9 C -0.038913 0.024908 -0.003295 -0.002793 0.068850 0.006548 10 H -0.000541 0.002716 -0.000111 -0.000148 -0.009070 -0.001323 11 H -0.013369 0.007026 -0.003801 -0.001485 -0.016710 0.012985 12 C 0.015256 0.001609 0.000685 -0.000238 -0.041705 -0.001060 13 H 0.001478 0.000684 0.000141 -0.000034 -0.000921 0.000232 14 H 0.000646 -0.000158 -0.000046 -0.000041 -0.004101 -0.000049 15 H 0.000720 0.000109 0.000015 0.000016 0.003197 -0.000147 16 O 0.066711 0.016347 -0.010278 0.023511 -0.171119 -0.111963 17 O -0.002655 -0.001939 0.002369 -0.002624 -0.016224 0.030766 18 H 0.019919 -0.000553 0.001168 0.000727 -0.030110 -0.014771 19 O 0.004690 0.008105 -0.004531 -0.000806 0.080444 0.051646 20 O -0.010355 -0.002824 0.001257 -0.000559 0.050873 -0.020694 7 8 9 10 11 12 1 C 0.039550 0.011014 -0.038913 -0.000541 -0.013369 0.015256 2 H -0.105793 0.003893 0.024908 0.002716 0.007026 0.001609 3 H 0.018565 -0.002777 -0.003295 -0.000111 -0.003801 0.000685 4 H 0.003259 -0.000475 -0.002793 -0.000148 -0.001485 -0.000238 5 C -0.382372 -0.006397 0.068850 -0.009070 -0.016710 -0.041705 6 H -0.043935 -0.030731 0.006548 -0.001323 0.012985 -0.001060 7 C 6.627831 0.157583 -0.332692 -0.009757 -0.018884 0.040870 8 H 0.157583 0.586262 -0.106170 0.008179 0.006130 -0.014388 9 C -0.332692 -0.106170 5.978423 0.401824 0.352886 -0.053262 10 H -0.009757 0.008179 0.401824 0.496964 -0.072424 -0.034598 11 H -0.018884 0.006130 0.352886 -0.072424 0.460170 -0.040629 12 C 0.040870 -0.014388 -0.053262 -0.034598 -0.040629 5.965127 13 H -0.011084 -0.008245 0.023997 -0.000685 -0.000698 0.384071 14 H 0.006316 -0.002847 -0.038342 0.007370 -0.010566 0.423043 15 H -0.047322 -0.011866 0.032553 -0.010771 0.003050 0.382178 16 O 0.062258 -0.003325 0.032821 -0.026581 0.016222 -0.005852 17 O -0.058765 -0.011434 0.019282 -0.027235 0.016039 -0.000404 18 H -0.041972 -0.002185 0.014600 -0.004958 -0.006478 0.013262 19 O -0.470426 -0.011124 0.080058 0.007396 -0.005868 0.006704 20 O -0.035420 -0.005918 -0.021847 0.009158 0.002297 -0.005586 13 14 15 16 17 18 1 C 0.001478 0.000646 0.000720 0.066711 -0.002655 0.019919 2 H 0.000684 -0.000158 0.000109 0.016347 -0.001939 -0.000553 3 H 0.000141 -0.000046 0.000015 -0.010278 0.002369 0.001168 4 H -0.000034 -0.000041 0.000016 0.023511 -0.002624 0.000727 5 C -0.000921 -0.004101 0.003197 -0.171119 -0.016224 -0.030110 6 H 0.000232 -0.000049 -0.000147 -0.111963 0.030766 -0.014771 7 C -0.011084 0.006316 -0.047322 0.062258 -0.058765 -0.041972 8 H -0.008245 -0.002847 -0.011866 -0.003325 -0.011434 -0.002185 9 C 0.023997 -0.038342 0.032553 0.032821 0.019282 0.014600 10 H -0.000685 0.007370 -0.010771 -0.026581 -0.027235 -0.004958 11 H -0.000698 -0.010566 0.003050 0.016222 0.016039 -0.006478 12 C 0.384071 0.423043 0.382178 -0.005852 -0.000404 0.013262 13 H 0.349756 -0.002752 0.009511 -0.000297 0.000446 0.000483 14 H -0.002752 0.370072 -0.001736 0.000273 -0.000841 -0.000069 15 H 0.009511 -0.001736 0.345906 -0.001389 0.000534 0.002782 16 O -0.000297 0.000273 -0.001389 8.781631 -0.334935 0.043921 17 O 0.000446 -0.000841 0.000534 -0.334935 8.953740 0.042038 18 H 0.000483 -0.000069 0.002782 0.043921 0.042038 0.462033 19 O -0.003523 0.005157 0.003780 0.009508 0.021471 0.036600 20 O 0.000286 -0.000470 0.009961 0.000723 -0.181621 0.051176 19 20 1 C 0.004690 -0.010355 2 H 0.008105 -0.002824 3 H -0.004531 0.001257 4 H -0.000806 -0.000559 5 C 0.080444 0.050873 6 H 0.051646 -0.020694 7 C -0.470426 -0.035420 8 H -0.011124 -0.005918 9 C 0.080058 -0.021847 10 H 0.007396 0.009158 11 H -0.005868 0.002297 12 C 0.006704 -0.005586 13 H -0.003523 0.000286 14 H 0.005157 -0.000470 15 H 0.003780 0.009961 16 O 0.009508 0.000723 17 O 0.021471 -0.181621 18 H 0.036600 0.051176 19 O 8.992537 -0.317350 20 O -0.317350 8.921392 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005076 -0.004112 -0.000332 0.001453 -0.003232 -0.006277 2 H -0.004112 -0.002950 0.002174 -0.001517 0.004921 0.000873 3 H -0.000332 0.002174 -0.001657 0.000090 0.000168 0.000558 4 H 0.001453 -0.001517 0.000090 0.003141 -0.004005 -0.004215 5 C -0.003232 0.004921 0.000168 -0.004005 -0.004236 0.010457 6 H -0.006277 0.000873 0.000558 -0.004215 0.010457 0.049240 7 C 0.001946 0.001374 -0.003211 0.003500 -0.002353 -0.016264 8 H 0.002094 0.000529 0.000076 0.000048 0.000385 -0.003724 9 C -0.003771 -0.001374 0.000321 0.000154 -0.002877 0.001514 10 H -0.001130 -0.000005 0.000028 0.000047 0.000340 0.000410 11 H 0.001014 0.000304 0.000574 -0.000514 -0.003097 0.001473 12 C -0.000131 0.000023 -0.000007 -0.000019 0.000049 -0.000612 13 H -0.000027 -0.000012 -0.000033 0.000011 -0.000226 -0.000023 14 H 0.000124 -0.000005 0.000017 -0.000005 -0.000383 0.000040 15 H 0.000042 -0.000035 0.000012 0.000016 0.000437 -0.000150 16 O 0.006907 -0.000897 0.000631 0.003173 -0.020058 -0.026358 17 O -0.001788 0.000171 -0.000097 -0.000669 0.009993 0.013903 18 H 0.000000 0.000030 -0.000137 0.000022 0.004221 -0.001002 19 O 0.000496 -0.000101 0.000583 -0.000500 0.010933 0.006237 20 O 0.000467 0.000137 -0.000192 0.000138 -0.009176 -0.007273 7 8 9 10 11 12 1 C 0.001946 0.002094 -0.003771 -0.001130 0.001014 -0.000131 2 H 0.001374 0.000529 -0.001374 -0.000005 0.000304 0.000023 3 H -0.003211 0.000076 0.000321 0.000028 0.000574 -0.000007 4 H 0.003500 0.000048 0.000154 0.000047 -0.000514 -0.000019 5 C -0.002353 0.000385 -0.002877 0.000340 -0.003097 0.000049 6 H -0.016264 -0.003724 0.001514 0.000410 0.001473 -0.000612 7 C 0.004040 -0.000189 0.010417 -0.004792 -0.002871 0.004770 8 H -0.000189 -0.001956 -0.001992 -0.000524 -0.003253 0.002381 9 C 0.010417 -0.001992 0.025506 0.005545 -0.001194 -0.005319 10 H -0.004792 -0.000524 0.005545 0.002200 0.001840 -0.000597 11 H -0.002871 -0.003253 -0.001194 0.001840 0.010801 -0.006736 12 C 0.004770 0.002381 -0.005319 -0.000597 -0.006736 0.004532 13 H 0.000243 -0.000041 0.000151 -0.000104 -0.001152 0.000804 14 H 0.000679 0.000449 -0.000368 -0.001453 0.003451 -0.000073 15 H 0.000669 0.000054 -0.000398 0.000295 -0.000729 -0.000607 16 O 0.013511 -0.000173 -0.000179 -0.001321 0.008252 -0.000855 17 O -0.010860 0.000219 -0.001098 0.002344 -0.005358 0.001626 18 H 0.004389 0.000457 -0.001851 0.000325 -0.001156 -0.000185 19 O -0.018517 0.002710 -0.008851 0.000259 -0.001042 0.002542 20 O 0.013701 -0.000118 -0.001077 0.000535 0.001624 -0.002332 13 14 15 16 17 18 1 C -0.000027 0.000124 0.000042 0.006907 -0.001788 0.000000 2 H -0.000012 -0.000005 -0.000035 -0.000897 0.000171 0.000030 3 H -0.000033 0.000017 0.000012 0.000631 -0.000097 -0.000137 4 H 0.000011 -0.000005 0.000016 0.003173 -0.000669 0.000022 5 C -0.000226 -0.000383 0.000437 -0.020058 0.009993 0.004221 6 H -0.000023 0.000040 -0.000150 -0.026358 0.013903 -0.001002 7 C 0.000243 0.000679 0.000669 0.013511 -0.010860 0.004389 8 H -0.000041 0.000449 0.000054 -0.000173 0.000219 0.000457 9 C 0.000151 -0.000368 -0.000398 -0.000179 -0.001098 -0.001851 10 H -0.000104 -0.001453 0.000295 -0.001321 0.002344 0.000325 11 H -0.001152 0.003451 -0.000729 0.008252 -0.005358 -0.001156 12 C 0.000804 -0.000073 -0.000607 -0.000855 0.001626 -0.000185 13 H 0.000578 -0.000513 0.000172 -0.000080 0.000075 0.000010 14 H -0.000513 -0.001457 0.000811 -0.000041 0.000131 0.000019 15 H 0.000172 0.000811 -0.000537 0.000059 -0.000107 -0.000160 16 O -0.000080 -0.000041 0.000059 0.272158 -0.073417 -0.000514 17 O 0.000075 0.000131 -0.000107 -0.073417 0.400102 -0.003059 18 H 0.000010 0.000019 -0.000160 -0.000514 -0.003059 -0.017837 19 O 0.000421 -0.001523 0.001556 -0.005587 0.007768 -0.003345 20 O -0.000209 0.000514 -0.001103 0.008216 -0.021718 0.004737 19 20 1 C 0.000496 0.000467 2 H -0.000101 0.000137 3 H 0.000583 -0.000192 4 H -0.000500 0.000138 5 C 0.010933 -0.009176 6 H 0.006237 -0.007273 7 C -0.018517 0.013701 8 H 0.002710 -0.000118 9 C -0.008851 -0.001077 10 H 0.000259 0.000535 11 H -0.001042 0.001624 12 C 0.002542 -0.002332 13 H 0.000421 -0.000209 14 H -0.001523 0.000514 15 H 0.001556 -0.001103 16 O -0.005587 0.008216 17 O 0.007768 -0.021718 18 H -0.003345 0.004737 19 O 0.249438 -0.065341 20 O -0.065341 0.387101 Mulliken charges and spin densities: 1 2 1 C -1.167474 -0.001181 2 H 0.282942 -0.000474 3 H 0.251467 -0.000434 4 H 0.196844 0.000350 5 C 0.482258 -0.007737 6 H 0.380306 0.018806 7 C 0.602191 0.000181 8 H 0.444821 -0.002566 9 C -0.439436 0.013260 10 H 0.264595 0.004241 11 H 0.314108 0.002230 12 C -1.035083 -0.000745 13 H 0.257155 0.000045 14 H 0.249140 0.000413 15 H 0.278920 0.000297 16 O -0.388187 0.183426 17 O -0.448008 0.318160 18 H 0.412387 -0.015035 19 O -0.494469 0.178135 20 O -0.444477 0.308631 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.436221 -0.001740 5 C 0.862564 0.011069 7 C 1.047012 -0.002386 9 C 0.139267 0.019731 12 C -0.249868 0.000010 16 O -0.388187 0.183426 17 O -0.448008 0.318160 19 O -0.494469 0.178135 20 O -0.032090 0.293596 Electronic spatial extent (au): = 1239.0742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1254 Y= -3.9363 Z= -1.0058 Tot= 4.0647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8585 YY= -56.9895 ZZ= -56.7985 XY= -0.7034 XZ= -5.3058 YZ= 1.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3570 YY= -0.7740 ZZ= -0.5830 XY= -0.7034 XZ= -5.3058 YZ= 1.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3453 YYY= 2.5028 ZZZ= -1.7673 XYY= 4.6862 XXY= -1.8260 XXZ= -3.9770 XZZ= -0.3926 YZZ= -1.8664 YYZ= 1.2377 XYZ= -3.2871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.4481 YYYY= -525.0580 ZZZZ= -268.4548 XXXY= -12.8503 XXXZ= -0.3236 YYYX= 0.6145 YYYZ= 5.8446 ZZZX= 2.3873 ZZZY= 0.4404 XXYY= -219.8191 XXZZ= -178.4185 YYZZ= -132.0714 XXYZ= -3.1665 YYXZ= -0.6888 ZZXY= -0.0127 N-N= 5.219867142814D+02 E-N=-2.210313518076D+03 KE= 4.949878182630D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00068 -0.76754 -0.27388 -0.25603 2 H(1) -0.00009 -0.40918 -0.14601 -0.13649 3 H(1) -0.00023 -1.01528 -0.36228 -0.33866 4 H(1) -0.00001 -0.03097 -0.01105 -0.01033 5 C(13) -0.00212 -2.37811 -0.84857 -0.79325 6 H(1) 0.00580 25.91536 9.24724 8.64443 7 C(13) -0.00043 -0.48349 -0.17252 -0.16127 8 H(1) -0.00056 -2.52338 -0.90041 -0.84171 9 C(13) 0.00503 5.65776 2.01883 1.88723 10 H(1) -0.00025 -1.10062 -0.39273 -0.36713 11 H(1) 0.00055 2.45190 0.87490 0.81787 12 C(13) -0.00109 -1.22279 -0.43632 -0.40788 13 H(1) 0.00001 0.03305 0.01179 0.01102 14 H(1) 0.00030 1.34106 0.47852 0.44733 15 H(1) -0.00002 -0.09006 -0.03214 -0.03004 16 O(17) 0.02754 -16.69528 -5.95729 -5.56895 17 O(17) 0.02676 -16.22415 -5.78918 -5.41179 18 H(1) -0.00343 -15.35300 -5.47833 -5.12121 19 O(17) 0.02606 -15.79935 -5.63760 -5.27010 20 O(17) 0.02737 -16.58913 -5.91941 -5.53354 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003348 0.004911 -0.001563 2 Atom -0.002536 0.005173 -0.002637 3 Atom -0.001580 0.002269 -0.000689 4 Atom -0.000708 0.002476 -0.001768 5 Atom 0.016942 -0.010657 -0.006284 6 Atom -0.001074 -0.003403 0.004477 7 Atom 0.022258 -0.005039 -0.017218 8 Atom -0.003951 0.007522 -0.003571 9 Atom -0.007114 -0.008076 0.015190 10 Atom 0.002384 -0.002769 0.000384 11 Atom 0.000109 0.003059 -0.003168 12 Atom 0.002133 -0.000362 -0.001770 13 Atom 0.000804 0.000790 -0.001594 14 Atom 0.001123 -0.000499 -0.000624 15 Atom 0.004118 -0.001892 -0.002225 16 Atom 0.587138 -0.369975 -0.217163 17 Atom 0.606084 -0.552748 -0.053337 18 Atom 0.015598 -0.036830 0.021232 19 Atom 0.441124 -0.459448 0.018324 20 Atom 0.401910 -0.720505 0.318596 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002393 -0.000119 0.003293 2 Atom -0.000663 0.000367 0.001021 3 Atom -0.001380 -0.000363 0.002384 4 Atom -0.003556 -0.001224 0.002320 5 Atom -0.004129 -0.001709 0.007392 6 Atom -0.004683 -0.000734 0.002468 7 Atom 0.006987 -0.002838 -0.003105 8 Atom 0.001913 0.002105 0.003226 9 Atom 0.009565 -0.012596 -0.018648 10 Atom 0.004088 -0.002972 -0.003302 11 Atom 0.001947 -0.000684 -0.003016 12 Atom 0.002626 -0.001711 -0.001291 13 Atom 0.002544 0.000026 -0.000359 14 Atom 0.001573 -0.001142 -0.001016 15 Atom 0.002976 -0.001859 -0.000963 16 Atom 0.398586 -0.522977 -0.180276 17 Atom 0.505483 -0.950708 -0.371066 18 Atom -0.020446 0.057795 -0.023837 19 Atom -0.023337 -0.670430 -0.010296 20 Atom 0.189838 -1.084942 -0.185306 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -0.579 -0.207 -0.193 0.8451 0.3603 -0.3951 1 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 0.4881 -0.2184 0.8450 Bcc 0.0068 0.912 0.325 0.304 -0.2182 0.9069 0.3604 Baa -0.0031 -1.671 -0.596 -0.558 -0.6295 -0.1442 0.7635 2 H(1) Bbb -0.0022 -1.184 -0.423 -0.395 0.7731 -0.0182 0.6340 Bcc 0.0054 2.856 1.019 0.953 -0.0775 0.9894 0.1229 Baa -0.0023 -1.237 -0.441 -0.412 0.6421 0.4967 -0.5839 3 H(1) Bbb -0.0016 -0.867 -0.309 -0.289 0.7268 -0.1524 0.6697 Bcc 0.0039 2.104 0.751 0.702 -0.2436 0.8544 0.4589 Baa -0.0031 -1.667 -0.595 -0.556 0.6738 0.6042 -0.4253 4 H(1) Bbb -0.0026 -1.372 -0.490 -0.458 0.5386 -0.0076 0.8425 Bcc 0.0057 3.039 1.084 1.014 -0.5058 0.7968 0.3306 Baa -0.0163 -2.193 -0.782 -0.731 0.0705 0.8094 -0.5830 5 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 0.1996 0.5612 0.8033 Bcc 0.0179 2.400 0.856 0.801 0.9773 -0.1730 -0.1220 Baa -0.0073 -3.875 -1.383 -1.292 0.5884 0.7979 -0.1310 6 H(1) Bbb 0.0013 0.697 0.249 0.233 0.7265 -0.4505 0.5188 Bcc 0.0060 3.178 1.134 1.060 -0.3550 0.4005 0.8448 Baa -0.0180 -2.415 -0.862 -0.806 0.0311 0.2170 0.9757 7 C(13) Bbb -0.0062 -0.837 -0.299 -0.279 -0.2522 0.9463 -0.2024 Bcc 0.0242 3.252 1.161 1.085 0.9672 0.2397 -0.0842 Baa -0.0059 -3.165 -1.129 -1.056 -0.6920 -0.0738 0.7181 8 H(1) Bbb -0.0029 -1.556 -0.555 -0.519 0.6974 -0.3252 0.6386 Bcc 0.0088 4.720 1.684 1.574 0.1864 0.9428 0.2765 Baa -0.0192 -2.575 -0.919 -0.859 -0.3211 0.8768 0.3579 9 C(13) Bbb -0.0127 -1.698 -0.606 -0.566 0.8702 0.1241 0.4768 Bcc 0.0318 4.273 1.525 1.425 -0.3736 -0.4646 0.8028 Baa -0.0055 -2.951 -1.053 -0.984 -0.3344 0.8844 0.3257 10 H(1) Bbb -0.0017 -0.926 -0.330 -0.309 0.6191 -0.0544 0.7834 Bcc 0.0073 3.876 1.383 1.293 0.7105 0.4636 -0.5293 Baa -0.0044 -2.343 -0.836 -0.782 -0.0241 0.3805 0.9244 11 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 0.9246 -0.3431 0.1653 Bcc 0.0051 2.736 0.976 0.913 0.3801 0.8588 -0.3436 Baa -0.0025 -0.342 -0.122 -0.114 0.0951 0.4189 0.9031 12 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 -0.5983 0.7491 -0.2844 Bcc 0.0045 0.606 0.216 0.202 0.7956 0.5132 -0.3219 Baa -0.0020 -1.044 -0.373 -0.348 -0.5398 0.5797 0.6104 13 H(1) Bbb -0.0014 -0.744 -0.266 -0.248 0.4593 -0.4049 0.7907 Bcc 0.0034 1.788 0.638 0.597 0.7054 0.7072 -0.0477 Baa -0.0016 -0.875 -0.312 -0.292 -0.2355 0.8069 0.5417 14 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 0.5989 -0.3185 0.7348 Bcc 0.0028 1.470 0.524 0.490 0.7654 0.4975 -0.4082 Baa -0.0032 -1.702 -0.607 -0.568 -0.2672 0.8888 0.3723 15 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 0.3605 -0.2660 0.8940 Bcc 0.0059 3.137 1.119 1.046 0.8937 0.3731 -0.2493 Baa -0.5156 37.306 13.312 12.444 -0.4007 0.9027 -0.1570 16 O(17) Bbb -0.4702 34.020 12.139 11.348 0.3289 0.3016 0.8949 Bcc 0.9857 -71.327 -25.451 -23.792 0.8551 0.3070 -0.4178 Baa -0.7503 54.292 19.373 18.110 0.0099 0.8770 0.4804 17 O(17) Bbb -0.7261 52.537 18.747 17.525 0.6285 -0.3791 0.6792 Bcc 1.4764 -106.829 -38.119 -35.634 0.7777 0.2952 -0.5550 Baa -0.0454 -24.206 -8.637 -8.074 -0.0208 0.9354 0.3529 18 H(1) Bbb -0.0390 -20.823 -7.430 -6.946 0.7463 0.2494 -0.6171 Bcc 0.0844 45.029 16.067 15.020 0.6653 -0.2505 0.7033 Baa -0.4895 35.423 12.640 11.816 0.4802 0.5934 0.6460 19 O(17) Bbb -0.4433 32.075 11.445 10.699 -0.3449 0.8049 -0.4830 Bcc 0.9328 -67.498 -24.085 -22.515 0.8065 -0.0091 -0.5912 Baa -0.7526 54.461 19.433 18.166 -0.0384 0.9904 0.1324 20 O(17) Bbb -0.7254 52.487 18.728 17.508 0.6978 -0.0683 0.7131 Bcc 1.4780 -106.947 -38.161 -35.674 0.7153 0.1198 -0.6885 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.6805545337,-1.8152644979,-0.5245410264\H,1.2212289481, -2.4772432431,0.2090660055\H,1.4808555563,-2.206964849,-1.5204005934\H ,2.7561890913,-1.8137836308,-0.3629686395\C,1.1311579144,-0.4085286709 ,-0.4092238023\H,1.5518660678,0.2433095553,-1.1802652344\C,-0.41741400 43,-0.3709445698,-0.5605521663\H,-0.6948081879,-1.1252581176,-1.299480 3537\C,-1.161487916,-0.6354231916,0.7442612503\H,-0.9850077361,0.18852 84038,1.43377619\H,-0.7136800526,-1.5201322446,1.2012944192\C,-2.65441 75364,-0.8418759123,0.5337280087\H,-2.8483387319,-1.6872538474,-0.1287 240773\H,-3.1496425728,-1.0405262287,1.4831554011\H,-3.1126357983,0.04 26739323,0.0938227927\O,1.5675265599,0.0737424019,0.8496532802\O,1.226 6422831,1.3742861187,1.0547648842\H,0.4079011149,1.6720727037,0.234965 9452\O,-0.8487726545,0.8223605957,-1.193604971\O,-0.4008818786,1.95006 42923,-0.5698543126\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.829746 2\S2=0.757496\S2-1=0.\S2A=0.750033\RMSD=9.040e-09\RMSF=1.690e-05\Dipol e=-0.0594414,-1.5485207,-0.394827\Quadrupole=0.9944218,-0.5675192,-0.4 269026,-0.5337813,-3.9384055,1.2062583\PG=C01 [X(C5H11O4)]\\@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 5 days 19 hours 41 minutes 51.6 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 22:16:55 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-rs-avtz-16ooh-ts42.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.6805545337,-1.8152644979,-0.5245410264 H,0,1.2212289481,-2.4772432431,0.2090660055 H,0,1.4808555563,-2.206964849,-1.5204005934 H,0,2.7561890913,-1.8137836308,-0.3629686395 C,0,1.1311579144,-0.4085286709,-0.4092238023 H,0,1.5518660678,0.2433095553,-1.1802652344 C,0,-0.4174140043,-0.3709445698,-0.5605521663 H,0,-0.6948081879,-1.1252581176,-1.2994803537 C,0,-1.161487916,-0.6354231916,0.7442612503 H,0,-0.9850077361,0.1885284038,1.43377619 H,0,-0.7136800526,-1.5201322446,1.2012944192 C,0,-2.6544175364,-0.8418759123,0.5337280087 H,0,-2.8483387319,-1.6872538474,-0.1287240773 H,0,-3.1496425728,-1.0405262287,1.4831554011 H,0,-3.1126357983,0.0426739323,0.0938227927 O,0,1.5675265599,0.0737424019,0.8496532802 O,0,1.2266422831,1.3742861187,1.0547648842 H,0,0.4079011149,1.6720727037,0.2349659452 O,0,-0.8487726545,0.8223605957,-1.193604971 O,0,-0.4008818786,1.9500642923,-0.5698543126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5564 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.417 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5252 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.418 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5218 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0914 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.36 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1963 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1744 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3643 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6608 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5222 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.105 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5294 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7126 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.251 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.1191 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.0819 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.7863 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.4435 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.7578 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.6174 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.5731 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.4557 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.4934 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.5888 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.6525 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.2999 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.3588 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.3694 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.5683 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3574 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4442 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5086 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.3078 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.5017 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.0073 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8824 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0119 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9977 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.4743 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 107.8322 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 113.0546 calculate D2E/DX2 analytically ! ! A34 A(18,20,19) 110.1054 calculate D2E/DX2 analytically ! ! A35 L(17,18,20,1,-1) 179.4078 calculate D2E/DX2 analytically ! ! A36 L(17,18,20,1,-2) 179.5295 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -176.9294 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -56.6985 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 66.3931 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -56.7563 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 63.4746 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -173.4338 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 62.7162 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -177.0529 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -53.9613 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -36.0125 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 85.3716 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -146.6471 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 86.3347 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -152.2812 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -24.2999 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -155.1602 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -33.7761 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 94.2052 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 175.5814 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 56.6538 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -61.667 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 67.1196 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -47.8835 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -169.7222 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -172.6324 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 72.3645 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -49.4742 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -60.4434 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -175.4465 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 62.7148 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -54.7099 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -169.0733 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 73.8892 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.4145 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 179.2642 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -60.9376 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -178.0358 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -58.1861 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 61.6121 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.6269 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 59.2227 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 179.0209 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 14.4199 calculate D2E/DX2 analytically ! ! D44 D(16,17,20,19) 11.7264 calculate D2E/DX2 analytically ! ! D45 D(7,19,20,18) 10.6188 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 1.680555 -1.815264 -0.524541 2 1 0 1.221229 -2.477243 0.209066 3 1 0 1.480856 -2.206965 -1.520401 4 1 0 2.756189 -1.813784 -0.362969 5 6 0 1.131158 -0.408529 -0.409224 6 1 0 1.551866 0.243310 -1.180265 7 6 0 -0.417414 -0.370945 -0.560552 8 1 0 -0.694808 -1.125258 -1.299480 9 6 0 -1.161488 -0.635423 0.744261 10 1 0 -0.985008 0.188528 1.433776 11 1 0 -0.713680 -1.520132 1.201294 12 6 0 -2.654418 -0.841876 0.533728 13 1 0 -2.848339 -1.687254 -0.128724 14 1 0 -3.149643 -1.040526 1.483155 15 1 0 -3.112636 0.042674 0.093823 16 8 0 1.567527 0.073742 0.849653 17 8 0 1.226642 1.374286 1.054765 18 1 0 0.407901 1.672073 0.234966 19 8 0 -0.848773 0.822361 -1.193605 20 8 0 -0.400882 1.950064 -0.569854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 H 1.088598 1.769608 0.000000 4 H 1.087703 1.767344 1.766555 0.000000 5 C 1.514609 2.161013 2.142749 2.148862 0.000000 6 H 2.164316 3.072616 2.474789 2.519921 1.093798 7 C 2.547318 2.777401 2.809930 3.491788 1.556402 8 H 2.592101 2.788328 2.439756 3.641497 2.154161 9 C 3.328527 3.058770 3.818431 4.238241 2.576477 10 H 3.867223 3.670658 4.532773 4.608047 2.869021 11 H 2.966137 2.375805 3.563053 3.817478 2.689397 12 C 4.567209 4.219060 4.814914 5.569859 3.925243 13 H 4.547959 4.159275 4.576984 5.610848 4.189297 14 H 5.287898 4.774094 5.641227 6.235780 4.722899 15 H 5.177739 5.014544 5.363465 6.172374 4.297258 16 O 2.338703 2.652886 3.290333 2.538922 1.416960 17 O 3.587963 3.943287 4.418310 3.809629 2.308854 18 H 3.789198 4.228356 4.390840 4.245371 2.294991 19 O 3.715132 4.140021 3.835463 4.542572 2.459770 20 O 4.302573 4.779018 4.661048 4.916955 2.817075 6 7 8 9 10 6 H 0.000000 7 C 2.153930 0.000000 8 H 2.633388 1.091765 0.000000 9 C 3.440678 1.525167 2.152814 0.000000 10 H 3.643068 2.147677 3.046464 1.088794 0.000000 11 H 3.730181 2.124267 2.531829 1.091843 1.745620 12 C 4.669927 2.534445 2.698338 1.521771 2.158414 13 H 4.918802 2.797953 2.514797 2.171156 3.071151 14 H 5.553938 3.477090 3.711664 2.159359 2.489710 15 H 4.839538 2.804195 3.025103 2.165609 2.518640 16 O 2.037049 2.475160 3.342834 2.821621 2.621032 17 O 2.525913 2.891021 3.934738 3.136640 2.537926 18 H 2.313633 2.342630 3.375730 2.836706 2.361831 19 O 2.469523 1.418028 1.956562 2.445046 2.706185 20 O 2.664364 2.321086 3.174327 2.998361 2.731071 11 12 13 14 15 11 H 0.000000 12 C 2.161513 0.000000 13 H 2.520644 1.091381 0.000000 14 H 2.498676 1.089092 1.762724 0.000000 15 H 3.069828 1.088994 1.764095 1.762083 0.000000 16 O 2.804994 4.331625 4.853679 4.888211 4.740903 17 O 3.487690 4.499498 5.232508 5.016643 4.639605 18 H 3.518793 3.973285 4.692595 4.644598 3.881886 19 O 3.352770 3.002285 3.380888 3.991165 2.718540 20 O 3.908590 3.753831 4.406214 4.551282 3.381156 16 17 18 19 20 16 O 0.000000 17 O 1.360032 0.000000 18 H 2.068147 1.196279 0.000000 19 O 3.251743 3.109202 2.083760 0.000000 20 O 3.067608 2.370600 1.174370 1.364326 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 1.695958 -1.798987 -0.523753 2 1 0 1.240071 -2.464234 0.209042 3 1 0 1.499709 -2.191394 -1.520020 4 1 0 2.771401 -1.790842 -0.361111 5 6 0 1.137627 -0.395790 -0.408229 6 1 0 1.554999 0.259094 -1.178502 7 6 0 -0.410999 -0.367845 -0.561076 8 1 0 -0.682921 -1.123485 -1.300684 9 6 0 -1.154691 -0.637697 0.742855 10 1 0 -0.984070 0.186973 1.432986 11 1 0 -0.701791 -1.519825 1.199859 12 6 0 -2.646086 -0.853402 0.530727 13 1 0 -2.834040 -1.699622 -0.132370 14 1 0 -3.140994 -1.055672 1.479555 15 1 0 -3.109412 0.028492 0.090841 16 8 0 1.569712 0.088528 0.851340 17 8 0 1.220468 1.386795 1.056809 18 1 0 0.400686 1.679881 0.236356 19 8 0 -0.849213 0.823071 -1.193918 20 8 0 -0.409029 1.953226 -0.569118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8709375 1.3992222 1.1064656 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.9993549987 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.9867142814 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts42.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 = 0.7575 S= 0.5037 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) = -497.829746162 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 0.81303898D+02 **** Warning!!: The largest beta MO coefficient is 0.81396511D+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= 1.35D+02 8.98D+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= 3.18D+01 5.41D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D+00 2.17D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.37D-02 2.92D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 7.84D-04 3.33D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-05 3.43D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-07 2.81D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-09 3.02D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-11 2.21D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-13 2.81D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.27D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 478 with 63 vectors. Isotropic polarizability for W= 0.000000 112.59 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 -- -19.36074 -19.35682 -19.31872 -19.31693 -10.37435 Alpha occ. eigenvalues -- -10.37106 -10.30655 -10.30240 -10.28440 -1.29063 Alpha occ. eigenvalues -- -1.27062 -1.03924 -0.99101 -0.90740 -0.87074 Alpha occ. eigenvalues -- -0.80257 -0.74156 -0.69368 -0.67381 -0.62360 Alpha occ. eigenvalues -- -0.61627 -0.59048 -0.56860 -0.55517 -0.52657 Alpha occ. eigenvalues -- -0.52285 -0.51166 -0.49809 -0.48744 -0.47473 Alpha occ. eigenvalues -- -0.46730 -0.44211 -0.44011 -0.43399 -0.37837 Alpha occ. eigenvalues -- -0.36882 -0.34722 Alpha virt. eigenvalues -- 0.02507 0.03302 0.03759 0.04393 0.05300 Alpha virt. eigenvalues -- 0.05621 0.05868 0.06600 0.06820 0.07996 Alpha virt. eigenvalues -- 0.08496 0.09531 0.10210 0.10641 0.11045 Alpha virt. eigenvalues -- 0.11188 0.11847 0.12192 0.12835 0.13079 Alpha virt. eigenvalues -- 0.13501 0.13658 0.14506 0.14880 0.15035 Alpha virt. eigenvalues -- 0.15389 0.15786 0.16791 0.17094 0.17757 Alpha virt. eigenvalues -- 0.18506 0.19076 0.19587 0.20149 0.20507 Alpha virt. eigenvalues -- 0.21169 0.21538 0.21774 0.22596 0.23347 Alpha virt. eigenvalues -- 0.24022 0.24464 0.24579 0.25333 0.25706 Alpha virt. eigenvalues -- 0.26001 0.26671 0.27412 0.27643 0.27659 Alpha virt. eigenvalues -- 0.28804 0.29132 0.29356 0.29650 0.30036 Alpha virt. eigenvalues -- 0.30811 0.31708 0.32279 0.32645 0.33354 Alpha virt. eigenvalues -- 0.33584 0.34006 0.34293 0.34749 0.35954 Alpha virt. eigenvalues -- 0.36397 0.36696 0.37313 0.37427 0.38217 Alpha virt. eigenvalues -- 0.38653 0.39435 0.39712 0.40069 0.40453 Alpha virt. eigenvalues -- 0.40844 0.41141 0.41499 0.41777 0.42484 Alpha virt. eigenvalues -- 0.42871 0.43468 0.43757 0.44266 0.44672 Alpha virt. eigenvalues -- 0.45126 0.45637 0.46029 0.46338 0.47884 Alpha virt. eigenvalues -- 0.48039 0.49176 0.49270 0.49539 0.50249 Alpha virt. eigenvalues -- 0.50709 0.51308 0.51823 0.51940 0.52556 Alpha virt. eigenvalues -- 0.53553 0.53750 0.54477 0.54753 0.55285 Alpha virt. eigenvalues -- 0.56103 0.56529 0.57060 0.57321 0.58030 Alpha virt. eigenvalues -- 0.58976 0.60314 0.60384 0.61287 0.61663 Alpha virt. eigenvalues -- 0.61890 0.62403 0.63310 0.64655 0.65291 Alpha virt. eigenvalues -- 0.66058 0.67373 0.68476 0.69034 0.69799 Alpha virt. eigenvalues -- 0.70158 0.71099 0.72242 0.72663 0.73338 Alpha virt. eigenvalues -- 0.73600 0.74026 0.74785 0.76656 0.76814 Alpha virt. eigenvalues -- 0.77200 0.77744 0.79290 0.79656 0.79841 Alpha virt. eigenvalues -- 0.80435 0.80994 0.81887 0.82966 0.83377 Alpha virt. eigenvalues -- 0.83943 0.84222 0.85160 0.85557 0.86374 Alpha virt. eigenvalues -- 0.86931 0.87361 0.87950 0.88588 0.89463 Alpha virt. eigenvalues -- 0.90303 0.91011 0.91113 0.91526 0.92145 Alpha virt. eigenvalues -- 0.93155 0.94150 0.94597 0.95289 0.95686 Alpha virt. eigenvalues -- 0.96238 0.96420 0.96905 0.97450 0.98222 Alpha virt. eigenvalues -- 0.98980 0.99812 1.00410 1.00916 1.01109 Alpha virt. eigenvalues -- 1.01906 1.03367 1.04016 1.04342 1.05714 Alpha virt. eigenvalues -- 1.06577 1.07032 1.07921 1.08116 1.09652 Alpha virt. eigenvalues -- 1.09729 1.10443 1.11209 1.11736 1.12710 Alpha virt. eigenvalues -- 1.12833 1.13100 1.14370 1.15217 1.16231 Alpha virt. eigenvalues -- 1.17030 1.17639 1.18151 1.19233 1.19489 Alpha virt. eigenvalues -- 1.20266 1.21115 1.21823 1.22745 1.23775 Alpha virt. eigenvalues -- 1.24601 1.24899 1.25720 1.26731 1.27409 Alpha virt. eigenvalues -- 1.28164 1.29144 1.29717 1.30188 1.31584 Alpha virt. eigenvalues -- 1.32295 1.32747 1.34044 1.34474 1.36046 Alpha virt. eigenvalues -- 1.36439 1.37419 1.38275 1.38692 1.39573 Alpha virt. eigenvalues -- 1.40800 1.41062 1.41550 1.42573 1.43160 Alpha virt. eigenvalues -- 1.44528 1.45265 1.46032 1.46342 1.47561 Alpha virt. eigenvalues -- 1.47947 1.49343 1.49798 1.50835 1.51749 Alpha virt. eigenvalues -- 1.52196 1.53366 1.54243 1.54904 1.55212 Alpha virt. eigenvalues -- 1.55627 1.56372 1.56984 1.57055 1.58003 Alpha virt. eigenvalues -- 1.59165 1.60014 1.60200 1.61035 1.61652 Alpha virt. eigenvalues -- 1.62263 1.62925 1.63722 1.65019 1.65938 Alpha virt. eigenvalues -- 1.66423 1.67008 1.67237 1.68080 1.68865 Alpha virt. eigenvalues -- 1.69833 1.70535 1.71295 1.72050 1.73260 Alpha virt. eigenvalues -- 1.74620 1.75444 1.75999 1.76658 1.77191 Alpha virt. eigenvalues -- 1.78010 1.78878 1.79756 1.80169 1.81230 Alpha virt. eigenvalues -- 1.81834 1.82782 1.84651 1.84803 1.86022 Alpha virt. eigenvalues -- 1.87250 1.88873 1.89303 1.90282 1.90768 Alpha virt. eigenvalues -- 1.91296 1.92306 1.93983 1.94064 1.95024 Alpha virt. eigenvalues -- 1.95915 1.97087 1.98475 2.00408 2.00777 Alpha virt. eigenvalues -- 2.01786 2.02752 2.04531 2.05430 2.06779 Alpha virt. eigenvalues -- 2.08129 2.08620 2.09481 2.11143 2.12182 Alpha virt. eigenvalues -- 2.12459 2.13751 2.14996 2.15400 2.16380 Alpha virt. eigenvalues -- 2.17354 2.18453 2.19007 2.20710 2.21218 Alpha virt. eigenvalues -- 2.22729 2.24012 2.25149 2.25616 2.27762 Alpha virt. eigenvalues -- 2.28125 2.30450 2.30954 2.32667 2.34235 Alpha virt. eigenvalues -- 2.36004 2.36870 2.37923 2.38731 2.40682 Alpha virt. eigenvalues -- 2.41697 2.43976 2.44400 2.46225 2.48067 Alpha virt. eigenvalues -- 2.48874 2.51276 2.51964 2.55029 2.56342 Alpha virt. eigenvalues -- 2.56878 2.58595 2.59356 2.59929 2.61357 Alpha virt. eigenvalues -- 2.61829 2.64076 2.64982 2.68168 2.71131 Alpha virt. eigenvalues -- 2.73693 2.74960 2.76192 2.77051 2.78146 Alpha virt. eigenvalues -- 2.79208 2.81798 2.84067 2.84341 2.88167 Alpha virt. eigenvalues -- 2.89243 2.91345 2.92064 2.95279 2.96859 Alpha virt. eigenvalues -- 2.98732 3.00664 3.01982 3.04583 3.09635 Alpha virt. eigenvalues -- 3.10262 3.11529 3.13148 3.13386 3.17094 Alpha virt. eigenvalues -- 3.19149 3.20656 3.21925 3.22819 3.23425 Alpha virt. eigenvalues -- 3.24592 3.26061 3.27868 3.28712 3.29597 Alpha virt. eigenvalues -- 3.30257 3.32819 3.35275 3.36670 3.37609 Alpha virt. eigenvalues -- 3.38728 3.40603 3.42140 3.42214 3.43140 Alpha virt. eigenvalues -- 3.43713 3.45824 3.47807 3.49080 3.50721 Alpha virt. eigenvalues -- 3.50870 3.51586 3.52417 3.53072 3.54957 Alpha virt. eigenvalues -- 3.56087 3.57851 3.58422 3.59718 3.60616 Alpha virt. eigenvalues -- 3.62105 3.62862 3.65304 3.67181 3.68034 Alpha virt. eigenvalues -- 3.68780 3.71013 3.71249 3.73327 3.73478 Alpha virt. eigenvalues -- 3.75010 3.75520 3.76888 3.77798 3.79578 Alpha virt. eigenvalues -- 3.79988 3.82107 3.83513 3.86256 3.88126 Alpha virt. eigenvalues -- 3.89119 3.91737 3.93157 3.93790 3.94929 Alpha virt. eigenvalues -- 3.95293 3.97057 3.98031 4.00463 4.01032 Alpha virt. eigenvalues -- 4.02092 4.03230 4.03335 4.05464 4.06486 Alpha virt. eigenvalues -- 4.07088 4.08181 4.08385 4.12252 4.12902 Alpha virt. eigenvalues -- 4.14912 4.15737 4.16822 4.19004 4.19413 Alpha virt. eigenvalues -- 4.22795 4.24820 4.26225 4.28007 4.28685 Alpha virt. eigenvalues -- 4.30152 4.32093 4.33143 4.33906 4.35800 Alpha virt. eigenvalues -- 4.36799 4.39005 4.40888 4.41916 4.43062 Alpha virt. eigenvalues -- 4.44220 4.46528 4.47396 4.48391 4.49058 Alpha virt. eigenvalues -- 4.51201 4.53000 4.53897 4.55784 4.58123 Alpha virt. eigenvalues -- 4.59730 4.60586 4.61130 4.62356 4.63322 Alpha virt. eigenvalues -- 4.64559 4.67413 4.67859 4.69339 4.72932 Alpha virt. eigenvalues -- 4.74776 4.75955 4.76838 4.79165 4.80382 Alpha virt. eigenvalues -- 4.83173 4.84796 4.86676 4.88274 4.89374 Alpha virt. eigenvalues -- 4.91489 4.93781 4.95441 4.96902 4.98920 Alpha virt. eigenvalues -- 4.99657 5.00819 5.02548 5.03969 5.05206 Alpha virt. eigenvalues -- 5.05825 5.08319 5.09200 5.10138 5.13369 Alpha virt. eigenvalues -- 5.13711 5.15540 5.16415 5.18470 5.18736 Alpha virt. eigenvalues -- 5.20840 5.22742 5.24506 5.25730 5.27043 Alpha virt. eigenvalues -- 5.30872 5.31079 5.35793 5.38404 5.40665 Alpha virt. eigenvalues -- 5.42353 5.43483 5.44630 5.47440 5.52086 Alpha virt. eigenvalues -- 5.52631 5.54510 5.56415 5.58426 5.61981 Alpha virt. eigenvalues -- 5.63643 5.64222 5.68928 5.71979 5.73193 Alpha virt. eigenvalues -- 5.75747 5.78161 5.84957 5.88378 5.91016 Alpha virt. eigenvalues -- 5.93576 5.94625 5.96149 5.98009 6.00131 Alpha virt. eigenvalues -- 6.01432 6.02763 6.05668 6.10869 6.13584 Alpha virt. eigenvalues -- 6.14736 6.22171 6.25925 6.31114 6.34973 Alpha virt. eigenvalues -- 6.42875 6.43674 6.46471 6.48094 6.48951 Alpha virt. eigenvalues -- 6.50695 6.52373 6.52708 6.56336 6.56989 Alpha virt. eigenvalues -- 6.60791 6.62823 6.65220 6.67423 6.67805 Alpha virt. eigenvalues -- 6.69167 6.72017 6.75898 6.77441 6.80873 Alpha virt. eigenvalues -- 6.89900 6.94969 6.95069 6.98136 6.99046 Alpha virt. eigenvalues -- 7.01773 7.03546 7.05419 7.05691 7.07639 Alpha virt. eigenvalues -- 7.07924 7.12367 7.20277 7.24194 7.25831 Alpha virt. eigenvalues -- 7.29526 7.34585 7.36640 7.45229 7.48857 Alpha virt. eigenvalues -- 7.57790 7.61889 7.70217 7.74180 7.85925 Alpha virt. eigenvalues -- 7.99357 8.00583 8.21006 8.44244 8.55031 Alpha virt. eigenvalues -- 8.64584 13.89689 14.76216 15.25009 15.77576 Alpha virt. eigenvalues -- 17.45978 17.57984 18.20368 18.52921 19.00856 Beta occ. eigenvalues -- -19.35535 -19.35175 -19.31047 -19.30871 -10.37434 Beta occ. eigenvalues -- -10.37095 -10.30656 -10.30211 -10.28441 -1.27646 Beta occ. eigenvalues -- -1.25587 -1.02515 -0.97307 -0.90218 -0.86697 Beta occ. eigenvalues -- -0.80017 -0.73932 -0.68817 -0.66856 -0.61717 Beta occ. eigenvalues -- -0.60724 -0.57602 -0.56247 -0.54401 -0.51371 Beta occ. eigenvalues -- -0.50711 -0.50580 -0.49201 -0.48139 -0.46639 Beta occ. eigenvalues -- -0.45777 -0.44039 -0.43532 -0.41503 -0.36366 Beta occ. eigenvalues -- -0.29594 Beta virt. eigenvalues -- -0.10225 0.02506 0.03300 0.03751 0.04330 Beta virt. eigenvalues -- 0.05297 0.05573 0.05806 0.06535 0.06775 Beta virt. eigenvalues -- 0.07965 0.08449 0.09567 0.10220 0.10632 Beta virt. eigenvalues -- 0.11081 0.11316 0.11959 0.12240 0.12878 Beta virt. eigenvalues -- 0.13183 0.13628 0.13832 0.14510 0.14951 Beta virt. eigenvalues -- 0.15061 0.15400 0.15812 0.16787 0.17167 Beta virt. eigenvalues -- 0.17994 0.18623 0.19177 0.19601 0.20148 Beta virt. eigenvalues -- 0.20738 0.21180 0.21556 0.21866 0.22559 Beta virt. eigenvalues -- 0.23473 0.24069 0.24510 0.24600 0.25299 Beta virt. eigenvalues -- 0.25735 0.26036 0.26760 0.27480 0.27661 Beta virt. eigenvalues -- 0.27709 0.28833 0.29140 0.29401 0.29659 Beta virt. eigenvalues -- 0.30042 0.30838 0.31634 0.32351 0.32660 Beta virt. eigenvalues -- 0.33359 0.33625 0.34028 0.34322 0.34800 Beta virt. eigenvalues -- 0.35973 0.36417 0.36708 0.37359 0.37449 Beta virt. eigenvalues -- 0.38230 0.38718 0.39446 0.39740 0.40097 Beta virt. eigenvalues -- 0.40478 0.40879 0.41174 0.41579 0.41832 Beta virt. eigenvalues -- 0.42560 0.42910 0.43475 0.43811 0.44324 Beta virt. eigenvalues -- 0.44714 0.45272 0.45679 0.46109 0.46412 Beta virt. eigenvalues -- 0.47940 0.48051 0.49201 0.49325 0.49600 Beta virt. eigenvalues -- 0.50289 0.50748 0.51354 0.51870 0.52076 Beta virt. eigenvalues -- 0.52577 0.53618 0.53809 0.54504 0.54821 Beta virt. eigenvalues -- 0.55325 0.56145 0.56577 0.57136 0.57360 Beta virt. eigenvalues -- 0.58070 0.59067 0.60417 0.60446 0.61321 Beta virt. eigenvalues -- 0.61744 0.61972 0.62454 0.63342 0.64713 Beta virt. eigenvalues -- 0.65306 0.66190 0.67426 0.68557 0.69087 Beta virt. eigenvalues -- 0.69852 0.70196 0.71157 0.72288 0.72703 Beta virt. eigenvalues -- 0.73357 0.73716 0.74069 0.74921 0.76709 Beta virt. eigenvalues -- 0.76844 0.77252 0.77821 0.79348 0.79750 Beta virt. eigenvalues -- 0.79900 0.80512 0.81057 0.82046 0.83001 Beta virt. eigenvalues -- 0.83397 0.83995 0.84248 0.85215 0.85632 Beta virt. eigenvalues -- 0.86427 0.87056 0.87422 0.88044 0.88678 Beta virt. eigenvalues -- 0.89581 0.90354 0.91066 0.91241 0.91586 Beta virt. eigenvalues -- 0.92213 0.93222 0.94227 0.94778 0.95378 Beta virt. eigenvalues -- 0.95729 0.96357 0.96506 0.97019 0.97501 Beta virt. eigenvalues -- 0.98354 0.99074 0.99900 1.00462 1.00977 Beta virt. eigenvalues -- 1.01165 1.01959 1.03473 1.04052 1.04403 Beta virt. eigenvalues -- 1.05796 1.06687 1.07125 1.07994 1.08192 Beta virt. eigenvalues -- 1.09699 1.09834 1.10480 1.11279 1.11757 Beta virt. eigenvalues -- 1.12783 1.12894 1.13126 1.14438 1.15285 Beta virt. eigenvalues -- 1.16301 1.17122 1.17693 1.18193 1.19285 Beta virt. eigenvalues -- 1.19512 1.20321 1.21140 1.21858 1.22802 Beta virt. eigenvalues -- 1.23837 1.24693 1.24959 1.25782 1.26789 Beta virt. eigenvalues -- 1.27484 1.28235 1.29232 1.29827 1.30276 Beta virt. eigenvalues -- 1.31638 1.32394 1.32904 1.34123 1.34530 Beta virt. eigenvalues -- 1.36141 1.36626 1.37515 1.38405 1.38808 Beta virt. eigenvalues -- 1.39665 1.40887 1.41190 1.41651 1.42722 Beta virt. eigenvalues -- 1.43353 1.44633 1.45347 1.46115 1.46410 Beta virt. eigenvalues -- 1.47829 1.48052 1.49444 1.49887 1.50904 Beta virt. eigenvalues -- 1.51849 1.52294 1.53436 1.54343 1.54984 Beta virt. eigenvalues -- 1.55308 1.55682 1.56478 1.57035 1.57179 Beta virt. eigenvalues -- 1.58053 1.59201 1.60094 1.60278 1.61126 Beta virt. eigenvalues -- 1.61729 1.62335 1.63005 1.63818 1.65100 Beta virt. eigenvalues -- 1.65979 1.66455 1.67119 1.67291 1.68176 Beta virt. eigenvalues -- 1.68922 1.69921 1.70607 1.71360 1.72115 Beta virt. eigenvalues -- 1.73311 1.74702 1.75567 1.76166 1.76765 Beta virt. eigenvalues -- 1.77290 1.78107 1.78988 1.79896 1.80272 Beta virt. eigenvalues -- 1.81316 1.81917 1.82930 1.84821 1.84935 Beta virt. eigenvalues -- 1.86138 1.87343 1.88967 1.89412 1.90384 Beta virt. eigenvalues -- 1.90906 1.91374 1.92453 1.94174 1.94195 Beta virt. eigenvalues -- 1.95174 1.96122 1.97156 1.98578 2.00674 Beta virt. eigenvalues -- 2.00920 2.02000 2.02852 2.04714 2.05570 Beta virt. eigenvalues -- 2.06883 2.08274 2.08891 2.09528 2.11204 Beta virt. eigenvalues -- 2.12324 2.12626 2.13866 2.15157 2.15603 Beta virt. eigenvalues -- 2.16599 2.17614 2.18630 2.19226 2.20896 Beta virt. eigenvalues -- 2.21409 2.22871 2.24159 2.25361 2.25902 Beta virt. eigenvalues -- 2.28145 2.28362 2.30887 2.31209 2.33086 Beta virt. eigenvalues -- 2.34757 2.36264 2.37171 2.38207 2.38916 Beta virt. eigenvalues -- 2.41030 2.42056 2.44294 2.44734 2.46430 Beta virt. eigenvalues -- 2.48341 2.49140 2.51580 2.52248 2.55360 Beta virt. eigenvalues -- 2.56601 2.57188 2.58882 2.59627 2.60224 Beta virt. eigenvalues -- 2.61637 2.62201 2.64427 2.65392 2.68424 Beta virt. eigenvalues -- 2.71373 2.73977 2.75313 2.76533 2.77488 Beta virt. eigenvalues -- 2.78432 2.79543 2.82108 2.84356 2.84617 Beta virt. eigenvalues -- 2.88451 2.89501 2.91644 2.92407 2.95511 Beta virt. eigenvalues -- 2.97124 2.99098 3.01118 3.02243 3.04806 Beta virt. eigenvalues -- 3.09851 3.10504 3.11733 3.13433 3.13672 Beta virt. eigenvalues -- 3.17345 3.19451 3.20917 3.22033 3.22996 Beta virt. eigenvalues -- 3.23608 3.24937 3.26670 3.27958 3.28872 Beta virt. eigenvalues -- 3.29876 3.30516 3.33106 3.35613 3.36816 Beta virt. eigenvalues -- 3.37812 3.38972 3.40692 3.42251 3.42360 Beta virt. eigenvalues -- 3.43312 3.43857 3.45911 3.47889 3.49166 Beta virt. eigenvalues -- 3.50855 3.50990 3.51663 3.52557 3.53174 Beta virt. eigenvalues -- 3.55075 3.56174 3.57943 3.58567 3.59771 Beta virt. eigenvalues -- 3.60714 3.62189 3.62968 3.65363 3.67251 Beta virt. eigenvalues -- 3.68182 3.68871 3.71106 3.71333 3.73365 Beta virt. eigenvalues -- 3.73514 3.75058 3.75605 3.76971 3.77856 Beta virt. eigenvalues -- 3.79686 3.80086 3.82197 3.83610 3.86336 Beta virt. eigenvalues -- 3.88226 3.89202 3.91872 3.93291 3.93898 Beta virt. eigenvalues -- 3.95074 3.95386 3.97176 3.98158 4.00562 Beta virt. eigenvalues -- 4.01159 4.02148 4.03302 4.03407 4.05525 Beta virt. eigenvalues -- 4.06555 4.07159 4.08315 4.08499 4.12359 Beta virt. eigenvalues -- 4.13058 4.15065 4.15924 4.16937 4.19081 Beta virt. eigenvalues -- 4.19535 4.22971 4.24948 4.26359 4.28159 Beta virt. eigenvalues -- 4.28850 4.30563 4.32199 4.33260 4.34304 Beta virt. eigenvalues -- 4.36105 4.36892 4.39195 4.41099 4.41966 Beta virt. eigenvalues -- 4.43308 4.44416 4.46662 4.47758 4.48479 Beta virt. eigenvalues -- 4.49144 4.51391 4.53344 4.54060 4.56458 Beta virt. eigenvalues -- 4.58483 4.59817 4.60759 4.61193 4.62488 Beta virt. eigenvalues -- 4.63488 4.64830 4.67483 4.68116 4.69468 Beta virt. eigenvalues -- 4.73108 4.74889 4.76093 4.77374 4.79461 Beta virt. eigenvalues -- 4.80473 4.83283 4.84949 4.86883 4.88356 Beta virt. eigenvalues -- 4.89727 4.91786 4.93879 4.95649 4.97033 Beta virt. eigenvalues -- 4.99179 4.99729 5.00942 5.02729 5.04100 Beta virt. eigenvalues -- 5.05307 5.06047 5.09050 5.09264 5.10243 Beta virt. eigenvalues -- 5.13591 5.13857 5.15641 5.16532 5.18555 Beta virt. eigenvalues -- 5.18945 5.20983 5.22828 5.24566 5.25868 Beta virt. eigenvalues -- 5.27158 5.30956 5.31231 5.35903 5.38481 Beta virt. eigenvalues -- 5.40738 5.42412 5.43577 5.44684 5.47491 Beta virt. eigenvalues -- 5.52131 5.52691 5.54612 5.56471 5.58513 Beta virt. eigenvalues -- 5.62136 5.64280 5.64461 5.69194 5.72254 Beta virt. eigenvalues -- 5.73455 5.76031 5.78285 5.85199 5.88556 Beta virt. eigenvalues -- 5.91116 5.93794 5.94717 5.96577 5.98346 Beta virt. eigenvalues -- 6.00313 6.01677 6.03187 6.06225 6.11785 Beta virt. eigenvalues -- 6.14399 6.15264 6.23601 6.26375 6.31918 Beta virt. eigenvalues -- 6.35764 6.43496 6.44086 6.46770 6.49024 Beta virt. eigenvalues -- 6.50204 6.51050 6.52969 6.53586 6.56584 Beta virt. eigenvalues -- 6.57329 6.61950 6.63993 6.66134 6.68013 Beta virt. eigenvalues -- 6.68901 6.70143 6.72862 6.76938 6.78451 Beta virt. eigenvalues -- 6.81828 6.91693 6.96956 6.97161 7.00134 Beta virt. eigenvalues -- 7.01400 7.03847 7.04946 7.06349 7.07263 Beta virt. eigenvalues -- 7.09022 7.10068 7.13917 7.21662 7.25556 Beta virt. eigenvalues -- 7.26895 7.30229 7.36217 7.38636 7.46361 Beta virt. eigenvalues -- 7.50610 7.59413 7.62782 7.70937 7.74834 Beta virt. eigenvalues -- 7.86702 8.00061 8.01244 8.21767 8.44777 Beta virt. eigenvalues -- 8.55573 8.65057 13.91073 14.77614 15.25787 Beta virt. eigenvalues -- 15.78307 17.45995 17.58005 18.20391 18.52955 Beta virt. eigenvalues -- 19.00898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.403365 0.385054 0.427710 0.491360 -0.394586 -0.239578 2 H 0.385054 0.436600 -0.024606 -0.005429 -0.020489 -0.008202 3 H 0.427710 -0.024606 0.370796 0.011461 -0.020920 -0.015270 4 H 0.491360 -0.005429 0.011461 0.370769 -0.052064 -0.031250 5 C -0.394586 -0.020489 -0.020920 -0.052064 6.135533 0.345634 6 H -0.239578 -0.008202 -0.015270 -0.031250 0.345634 0.690855 7 C 0.039550 -0.105793 0.018565 0.003258 -0.382371 -0.043934 8 H 0.011014 0.003893 -0.002777 -0.000475 -0.006397 -0.030731 9 C -0.038913 0.024908 -0.003295 -0.002793 0.068850 0.006548 10 H -0.000541 0.002716 -0.000111 -0.000148 -0.009070 -0.001323 11 H -0.013369 0.007026 -0.003801 -0.001485 -0.016710 0.012985 12 C 0.015256 0.001609 0.000685 -0.000239 -0.041705 -0.001060 13 H 0.001478 0.000684 0.000141 -0.000034 -0.000921 0.000232 14 H 0.000646 -0.000158 -0.000046 -0.000041 -0.004101 -0.000049 15 H 0.000720 0.000109 0.000015 0.000016 0.003197 -0.000147 16 O 0.066711 0.016348 -0.010278 0.023511 -0.171119 -0.111963 17 O -0.002655 -0.001939 0.002369 -0.002624 -0.016224 0.030766 18 H 0.019919 -0.000553 0.001168 0.000727 -0.030110 -0.014771 19 O 0.004690 0.008105 -0.004531 -0.000806 0.080443 0.051646 20 O -0.010355 -0.002824 0.001257 -0.000559 0.050873 -0.020694 7 8 9 10 11 12 1 C 0.039550 0.011014 -0.038913 -0.000541 -0.013369 0.015256 2 H -0.105793 0.003893 0.024908 0.002716 0.007026 0.001609 3 H 0.018565 -0.002777 -0.003295 -0.000111 -0.003801 0.000685 4 H 0.003258 -0.000475 -0.002793 -0.000148 -0.001485 -0.000239 5 C -0.382371 -0.006397 0.068850 -0.009070 -0.016710 -0.041705 6 H -0.043934 -0.030731 0.006548 -0.001323 0.012985 -0.001060 7 C 6.627828 0.157583 -0.332691 -0.009757 -0.018884 0.040870 8 H 0.157583 0.586262 -0.106170 0.008179 0.006130 -0.014388 9 C -0.332691 -0.106170 5.978422 0.401824 0.352886 -0.053262 10 H -0.009757 0.008179 0.401824 0.496964 -0.072424 -0.034598 11 H -0.018884 0.006130 0.352886 -0.072424 0.460170 -0.040629 12 C 0.040870 -0.014388 -0.053262 -0.034598 -0.040629 5.965128 13 H -0.011084 -0.008245 0.023996 -0.000685 -0.000698 0.384071 14 H 0.006316 -0.002847 -0.038342 0.007370 -0.010566 0.423042 15 H -0.047322 -0.011866 0.032553 -0.010771 0.003050 0.382177 16 O 0.062258 -0.003325 0.032821 -0.026581 0.016222 -0.005852 17 O -0.058765 -0.011434 0.019282 -0.027235 0.016039 -0.000404 18 H -0.041972 -0.002185 0.014600 -0.004958 -0.006478 0.013262 19 O -0.470426 -0.011124 0.080058 0.007396 -0.005868 0.006704 20 O -0.035420 -0.005918 -0.021847 0.009158 0.002297 -0.005586 13 14 15 16 17 18 1 C 0.001478 0.000646 0.000720 0.066711 -0.002655 0.019919 2 H 0.000684 -0.000158 0.000109 0.016348 -0.001939 -0.000553 3 H 0.000141 -0.000046 0.000015 -0.010278 0.002369 0.001168 4 H -0.000034 -0.000041 0.000016 0.023511 -0.002624 0.000727 5 C -0.000921 -0.004101 0.003197 -0.171119 -0.016224 -0.030110 6 H 0.000232 -0.000049 -0.000147 -0.111963 0.030766 -0.014771 7 C -0.011084 0.006316 -0.047322 0.062258 -0.058765 -0.041972 8 H -0.008245 -0.002847 -0.011866 -0.003325 -0.011434 -0.002185 9 C 0.023996 -0.038342 0.032553 0.032821 0.019282 0.014600 10 H -0.000685 0.007370 -0.010771 -0.026581 -0.027235 -0.004958 11 H -0.000698 -0.010566 0.003050 0.016222 0.016039 -0.006478 12 C 0.384071 0.423042 0.382177 -0.005852 -0.000404 0.013262 13 H 0.349756 -0.002752 0.009511 -0.000297 0.000446 0.000483 14 H -0.002752 0.370072 -0.001736 0.000273 -0.000841 -0.000069 15 H 0.009511 -0.001736 0.345906 -0.001389 0.000534 0.002782 16 O -0.000297 0.000273 -0.001389 8.781632 -0.334935 0.043921 17 O 0.000446 -0.000841 0.000534 -0.334935 8.953740 0.042038 18 H 0.000483 -0.000069 0.002782 0.043921 0.042038 0.462033 19 O -0.003523 0.005156 0.003780 0.009508 0.021471 0.036600 20 O 0.000286 -0.000470 0.009961 0.000723 -0.181621 0.051175 19 20 1 C 0.004690 -0.010355 2 H 0.008105 -0.002824 3 H -0.004531 0.001257 4 H -0.000806 -0.000559 5 C 0.080443 0.050873 6 H 0.051646 -0.020694 7 C -0.470426 -0.035420 8 H -0.011124 -0.005918 9 C 0.080058 -0.021847 10 H 0.007396 0.009158 11 H -0.005868 0.002297 12 C 0.006704 -0.005586 13 H -0.003523 0.000286 14 H 0.005156 -0.000470 15 H 0.003780 0.009961 16 O 0.009508 0.000723 17 O 0.021471 -0.181621 18 H 0.036600 0.051175 19 O 8.992537 -0.317350 20 O -0.317350 8.921392 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005076 -0.004112 -0.000332 0.001453 -0.003232 -0.006277 2 H -0.004112 -0.002950 0.002174 -0.001517 0.004921 0.000873 3 H -0.000332 0.002174 -0.001657 0.000090 0.000168 0.000557 4 H 0.001453 -0.001517 0.000090 0.003141 -0.004005 -0.004215 5 C -0.003232 0.004921 0.000168 -0.004005 -0.004236 0.010457 6 H -0.006277 0.000873 0.000557 -0.004215 0.010457 0.049240 7 C 0.001946 0.001374 -0.003211 0.003500 -0.002353 -0.016264 8 H 0.002094 0.000529 0.000076 0.000048 0.000385 -0.003724 9 C -0.003771 -0.001374 0.000321 0.000154 -0.002877 0.001514 10 H -0.001130 -0.000005 0.000028 0.000047 0.000340 0.000410 11 H 0.001014 0.000304 0.000574 -0.000514 -0.003097 0.001473 12 C -0.000131 0.000023 -0.000007 -0.000019 0.000049 -0.000612 13 H -0.000027 -0.000012 -0.000033 0.000011 -0.000226 -0.000023 14 H 0.000124 -0.000005 0.000017 -0.000005 -0.000383 0.000040 15 H 0.000042 -0.000035 0.000012 0.000016 0.000437 -0.000150 16 O 0.006907 -0.000897 0.000631 0.003173 -0.020058 -0.026358 17 O -0.001788 0.000171 -0.000097 -0.000669 0.009993 0.013903 18 H 0.000000 0.000030 -0.000137 0.000022 0.004221 -0.001002 19 O 0.000496 -0.000101 0.000583 -0.000500 0.010933 0.006237 20 O 0.000467 0.000137 -0.000192 0.000138 -0.009176 -0.007273 7 8 9 10 11 12 1 C 0.001946 0.002094 -0.003771 -0.001130 0.001014 -0.000131 2 H 0.001374 0.000529 -0.001374 -0.000005 0.000304 0.000023 3 H -0.003211 0.000076 0.000321 0.000028 0.000574 -0.000007 4 H 0.003500 0.000048 0.000154 0.000047 -0.000514 -0.000019 5 C -0.002353 0.000385 -0.002877 0.000340 -0.003097 0.000049 6 H -0.016264 -0.003724 0.001514 0.000410 0.001473 -0.000612 7 C 0.004040 -0.000189 0.010417 -0.004792 -0.002871 0.004770 8 H -0.000189 -0.001956 -0.001992 -0.000524 -0.003253 0.002381 9 C 0.010417 -0.001992 0.025506 0.005545 -0.001194 -0.005319 10 H -0.004792 -0.000524 0.005545 0.002200 0.001840 -0.000597 11 H -0.002871 -0.003253 -0.001194 0.001840 0.010801 -0.006736 12 C 0.004770 0.002381 -0.005319 -0.000597 -0.006736 0.004532 13 H 0.000243 -0.000041 0.000151 -0.000104 -0.001152 0.000804 14 H 0.000679 0.000449 -0.000368 -0.001453 0.003451 -0.000073 15 H 0.000669 0.000054 -0.000398 0.000295 -0.000729 -0.000607 16 O 0.013511 -0.000173 -0.000179 -0.001321 0.008252 -0.000855 17 O -0.010860 0.000219 -0.001098 0.002344 -0.005358 0.001626 18 H 0.004389 0.000457 -0.001851 0.000325 -0.001156 -0.000185 19 O -0.018517 0.002710 -0.008851 0.000259 -0.001042 0.002542 20 O 0.013701 -0.000118 -0.001077 0.000535 0.001624 -0.002332 13 14 15 16 17 18 1 C -0.000027 0.000124 0.000042 0.006907 -0.001788 0.000000 2 H -0.000012 -0.000005 -0.000035 -0.000897 0.000171 0.000030 3 H -0.000033 0.000017 0.000012 0.000631 -0.000097 -0.000137 4 H 0.000011 -0.000005 0.000016 0.003173 -0.000669 0.000022 5 C -0.000226 -0.000383 0.000437 -0.020058 0.009993 0.004221 6 H -0.000023 0.000040 -0.000150 -0.026358 0.013903 -0.001002 7 C 0.000243 0.000679 0.000669 0.013511 -0.010860 0.004389 8 H -0.000041 0.000449 0.000054 -0.000173 0.000219 0.000457 9 C 0.000151 -0.000368 -0.000398 -0.000179 -0.001098 -0.001851 10 H -0.000104 -0.001453 0.000295 -0.001321 0.002344 0.000325 11 H -0.001152 0.003451 -0.000729 0.008252 -0.005358 -0.001156 12 C 0.000804 -0.000073 -0.000607 -0.000855 0.001626 -0.000185 13 H 0.000578 -0.000513 0.000172 -0.000080 0.000075 0.000010 14 H -0.000513 -0.001457 0.000811 -0.000041 0.000131 0.000019 15 H 0.000172 0.000811 -0.000537 0.000059 -0.000107 -0.000160 16 O -0.000080 -0.000041 0.000059 0.272158 -0.073417 -0.000514 17 O 0.000075 0.000131 -0.000107 -0.073417 0.400101 -0.003059 18 H 0.000010 0.000019 -0.000160 -0.000514 -0.003059 -0.017836 19 O 0.000421 -0.001523 0.001556 -0.005587 0.007768 -0.003345 20 O -0.000209 0.000514 -0.001103 0.008216 -0.021718 0.004737 19 20 1 C 0.000496 0.000467 2 H -0.000101 0.000137 3 H 0.000583 -0.000192 4 H -0.000500 0.000138 5 C 0.010933 -0.009176 6 H 0.006237 -0.007273 7 C -0.018517 0.013701 8 H 0.002710 -0.000118 9 C -0.008851 -0.001077 10 H 0.000259 0.000535 11 H -0.001042 0.001624 12 C 0.002542 -0.002332 13 H 0.000421 -0.000209 14 H -0.001523 0.000514 15 H 0.001556 -0.001103 16 O -0.005587 0.008216 17 O 0.007768 -0.021718 18 H -0.003345 0.004737 19 O 0.249438 -0.065341 20 O -0.065341 0.387101 Mulliken charges and spin densities: 1 2 1 C -1.167474 -0.001181 2 H 0.282942 -0.000474 3 H 0.251467 -0.000434 4 H 0.196844 0.000350 5 C 0.482258 -0.007737 6 H 0.380306 0.018806 7 C 0.602192 0.000181 8 H 0.444821 -0.002566 9 C -0.439435 0.013260 10 H 0.264595 0.004241 11 H 0.314108 0.002230 12 C -1.035084 -0.000745 13 H 0.257155 0.000045 14 H 0.249140 0.000413 15 H 0.278921 0.000297 16 O -0.388187 0.183426 17 O -0.448008 0.318159 18 H 0.412387 -0.015035 19 O -0.494469 0.178135 20 O -0.444476 0.308630 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.436221 -0.001740 5 C 0.862564 0.011069 7 C 1.047012 -0.002386 9 C 0.139267 0.019731 12 C -0.249868 0.000010 16 O -0.388187 0.183426 17 O -0.448008 0.318159 19 O -0.494469 0.178135 20 O -0.032090 0.293596 APT charges: 1 1 C 0.129868 2 H 0.002149 3 H 0.006394 4 H 0.029647 5 C -0.087518 6 H 0.005626 7 C -0.068399 8 H 0.060691 9 C 0.116515 10 H -0.026799 11 H 0.004539 12 C 0.066369 13 H -0.013116 14 H -0.013463 15 H 0.024892 16 O -0.398947 17 O 0.867949 18 H -1.156135 19 O -0.466658 20 O 0.916396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.168058 5 C -0.081892 7 C -0.007708 9 C 0.094255 12 C 0.064682 16 O -0.398947 17 O 0.867949 19 O -0.466658 20 O -0.239738 Electronic spatial extent (au): = 1239.0742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1254 Y= -3.9363 Z= -1.0058 Tot= 4.0647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8585 YY= -56.9895 ZZ= -56.7985 XY= -0.7034 XZ= -5.3058 YZ= 1.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3570 YY= -0.7740 ZZ= -0.5830 XY= -0.7034 XZ= -5.3058 YZ= 1.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3453 YYY= 2.5028 ZZZ= -1.7673 XYY= 4.6862 XXY= -1.8260 XXZ= -3.9771 XZZ= -0.3926 YZZ= -1.8664 YYZ= 1.2377 XYZ= -3.2871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.4480 YYYY= -525.0579 ZZZZ= -268.4548 XXXY= -12.8503 XXXZ= -0.3237 YYYX= 0.6145 YYYZ= 5.8446 ZZZX= 2.3873 ZZZY= 0.4404 XXYY= -219.8190 XXZZ= -178.4185 YYZZ= -132.0714 XXYZ= -3.1665 YYXZ= -0.6888 ZZXY= -0.0127 N-N= 5.219867142814D+02 E-N=-2.210313521174D+03 KE= 4.949878191605D+02 Exact polarizability: 142.988 -15.017 93.399 40.138 -6.940 101.397 Approx polarizability: 113.274 -9.288 103.340 29.414 -2.268 107.515 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00068 -0.76754 -0.27388 -0.25602 2 H(1) -0.00009 -0.40918 -0.14601 -0.13649 3 H(1) -0.00023 -1.01528 -0.36228 -0.33866 4 H(1) -0.00001 -0.03096 -0.01105 -0.01033 5 C(13) -0.00212 -2.37812 -0.84857 -0.79325 6 H(1) 0.00580 25.91539 9.24726 8.64444 7 C(13) -0.00043 -0.48357 -0.17255 -0.16130 8 H(1) -0.00056 -2.52337 -0.90040 -0.84171 9 C(13) 0.00503 5.65776 2.01883 1.88723 10 H(1) -0.00025 -1.10062 -0.39273 -0.36713 11 H(1) 0.00055 2.45188 0.87489 0.81786 12 C(13) -0.00109 -1.22280 -0.43633 -0.40788 13 H(1) 0.00001 0.03305 0.01179 0.01102 14 H(1) 0.00030 1.34106 0.47852 0.44733 15 H(1) -0.00002 -0.09007 -0.03214 -0.03004 16 O(17) 0.02754 -16.69531 -5.95730 -5.56895 17 O(17) 0.02676 -16.22412 -5.78917 -5.41178 18 H(1) -0.00343 -15.35293 -5.47831 -5.12119 19 O(17) 0.02606 -15.79941 -5.63762 -5.27012 20 O(17) 0.02737 -16.58912 -5.91941 -5.53353 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003348 0.004911 -0.001563 2 Atom -0.002536 0.005173 -0.002637 3 Atom -0.001580 0.002269 -0.000689 4 Atom -0.000708 0.002476 -0.001768 5 Atom 0.016942 -0.010657 -0.006284 6 Atom -0.001074 -0.003403 0.004477 7 Atom 0.022258 -0.005039 -0.017218 8 Atom -0.003951 0.007522 -0.003571 9 Atom -0.007114 -0.008076 0.015190 10 Atom 0.002384 -0.002769 0.000384 11 Atom 0.000109 0.003059 -0.003168 12 Atom 0.002133 -0.000362 -0.001770 13 Atom 0.000804 0.000790 -0.001594 14 Atom 0.001123 -0.000499 -0.000624 15 Atom 0.004118 -0.001892 -0.002225 16 Atom 0.587138 -0.369975 -0.217163 17 Atom 0.606082 -0.552748 -0.053334 18 Atom 0.015598 -0.036830 0.021232 19 Atom 0.441126 -0.459449 0.018323 20 Atom 0.401913 -0.720505 0.318593 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002393 -0.000119 0.003293 2 Atom -0.000663 0.000367 0.001021 3 Atom -0.001380 -0.000363 0.002384 4 Atom -0.003556 -0.001224 0.002320 5 Atom -0.004129 -0.001709 0.007392 6 Atom -0.004683 -0.000734 0.002468 7 Atom 0.006987 -0.002838 -0.003105 8 Atom 0.001913 0.002105 0.003226 9 Atom 0.009565 -0.012596 -0.018648 10 Atom 0.004088 -0.002972 -0.003302 11 Atom 0.001947 -0.000684 -0.003016 12 Atom 0.002626 -0.001711 -0.001291 13 Atom 0.002544 0.000026 -0.000359 14 Atom 0.001573 -0.001142 -0.001016 15 Atom 0.002976 -0.001859 -0.000963 16 Atom 0.398586 -0.522977 -0.180276 17 Atom 0.505482 -0.950708 -0.371066 18 Atom -0.020446 0.057795 -0.023837 19 Atom -0.023337 -0.670431 -0.010296 20 Atom 0.189838 -1.084941 -0.185305 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -0.579 -0.207 -0.193 0.8451 0.3603 -0.3951 1 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 0.4881 -0.2184 0.8450 Bcc 0.0068 0.912 0.325 0.304 -0.2182 0.9069 0.3604 Baa -0.0031 -1.671 -0.596 -0.558 -0.6295 -0.1442 0.7635 2 H(1) Bbb -0.0022 -1.184 -0.423 -0.395 0.7731 -0.0182 0.6340 Bcc 0.0054 2.856 1.019 0.953 -0.0775 0.9894 0.1229 Baa -0.0023 -1.237 -0.441 -0.412 0.6421 0.4967 -0.5839 3 H(1) Bbb -0.0016 -0.867 -0.309 -0.289 0.7268 -0.1524 0.6697 Bcc 0.0039 2.104 0.751 0.702 -0.2436 0.8544 0.4589 Baa -0.0031 -1.667 -0.595 -0.556 0.6738 0.6042 -0.4253 4 H(1) Bbb -0.0026 -1.372 -0.490 -0.458 0.5386 -0.0076 0.8425 Bcc 0.0057 3.039 1.084 1.014 -0.5058 0.7968 0.3306 Baa -0.0163 -2.193 -0.782 -0.731 0.0705 0.8094 -0.5830 5 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 0.1996 0.5612 0.8033 Bcc 0.0179 2.400 0.856 0.801 0.9773 -0.1730 -0.1220 Baa -0.0073 -3.875 -1.383 -1.292 0.5884 0.7979 -0.1310 6 H(1) Bbb 0.0013 0.697 0.249 0.233 0.7265 -0.4505 0.5189 Bcc 0.0060 3.178 1.134 1.060 -0.3550 0.4005 0.8448 Baa -0.0180 -2.415 -0.862 -0.806 0.0311 0.2170 0.9757 7 C(13) Bbb -0.0062 -0.837 -0.299 -0.279 -0.2522 0.9463 -0.2024 Bcc 0.0242 3.252 1.161 1.085 0.9672 0.2397 -0.0842 Baa -0.0059 -3.165 -1.129 -1.056 -0.6920 -0.0738 0.7181 8 H(1) Bbb -0.0029 -1.556 -0.555 -0.519 0.6974 -0.3252 0.6386 Bcc 0.0088 4.720 1.684 1.574 0.1864 0.9428 0.2765 Baa -0.0192 -2.575 -0.919 -0.859 -0.3211 0.8768 0.3579 9 C(13) Bbb -0.0127 -1.698 -0.606 -0.566 0.8702 0.1241 0.4768 Bcc 0.0318 4.273 1.525 1.425 -0.3736 -0.4646 0.8028 Baa -0.0055 -2.951 -1.053 -0.984 -0.3344 0.8844 0.3257 10 H(1) Bbb -0.0017 -0.926 -0.330 -0.309 0.6191 -0.0544 0.7834 Bcc 0.0073 3.876 1.383 1.293 0.7105 0.4636 -0.5293 Baa -0.0044 -2.343 -0.836 -0.782 -0.0241 0.3806 0.9244 11 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 0.9246 -0.3431 0.1653 Bcc 0.0051 2.736 0.976 0.913 0.3801 0.8588 -0.3436 Baa -0.0025 -0.342 -0.122 -0.114 0.0952 0.4188 0.9031 12 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 -0.5983 0.7491 -0.2844 Bcc 0.0045 0.606 0.216 0.202 0.7956 0.5132 -0.3219 Baa -0.0020 -1.044 -0.373 -0.348 -0.5398 0.5797 0.6104 13 H(1) Bbb -0.0014 -0.744 -0.266 -0.248 0.4593 -0.4049 0.7907 Bcc 0.0034 1.788 0.638 0.597 0.7054 0.7072 -0.0477 Baa -0.0016 -0.875 -0.312 -0.292 -0.2355 0.8069 0.5417 14 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 0.5989 -0.3185 0.7348 Bcc 0.0028 1.470 0.524 0.490 0.7654 0.4975 -0.4082 Baa -0.0032 -1.702 -0.607 -0.568 -0.2672 0.8888 0.3723 15 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 0.3605 -0.2660 0.8940 Bcc 0.0059 3.137 1.119 1.046 0.8937 0.3731 -0.2493 Baa -0.5156 37.306 13.312 12.444 -0.4007 0.9027 -0.1570 16 O(17) Bbb -0.4702 34.020 12.139 11.348 0.3289 0.3016 0.8949 Bcc 0.9857 -71.327 -25.451 -23.792 0.8551 0.3070 -0.4178 Baa -0.7503 54.292 19.373 18.110 0.0099 0.8770 0.4804 17 O(17) Bbb -0.7261 52.537 18.747 17.525 0.6285 -0.3791 0.6792 Bcc 1.4764 -106.829 -38.119 -35.634 0.7777 0.2952 -0.5550 Baa -0.0454 -24.206 -8.637 -8.074 -0.0208 0.9354 0.3529 18 H(1) Bbb -0.0390 -20.823 -7.430 -6.946 0.7463 0.2494 -0.6171 Bcc 0.0844 45.029 16.067 15.020 0.6653 -0.2505 0.7033 Baa -0.4895 35.423 12.640 11.816 0.4802 0.5934 0.6460 19 O(17) Bbb -0.4433 32.075 11.445 10.699 -0.3449 0.8049 -0.4830 Bcc 0.9328 -67.498 -24.085 -22.515 0.8065 -0.0091 -0.5912 Baa -0.7526 54.461 19.433 18.166 -0.0384 0.9904 0.1324 20 O(17) Bbb -0.7254 52.486 18.728 17.508 0.6978 -0.0683 0.7131 Bcc 1.4780 -106.947 -38.161 -35.674 0.7153 0.1198 -0.6885 --------------------------------------------------------------------------------- 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 ----3000.9404 -8.4582 0.0008 0.0011 0.0012 4.9949 Low frequencies --- 7.9059 74.2082 121.2131 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 52.5038778 6.1315225 23.6428882 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 -- -3000.9404 74.2017 121.2111 Red. masses -- 1.1638 2.3823 4.7493 Frc consts -- 6.1753 0.0077 0.0411 IR Inten -- 20298.3012 0.5680 0.7651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.03 -0.02 -0.09 -0.11 0.20 2 1 0.00 0.00 0.00 0.14 0.00 -0.01 -0.08 0.06 0.36 3 1 0.00 -0.01 0.00 0.11 0.02 -0.02 -0.20 -0.29 0.29 4 1 -0.01 0.01 0.00 0.10 0.08 -0.03 -0.08 -0.16 0.12 5 6 0.01 0.01 0.02 0.03 0.00 -0.01 0.02 -0.04 -0.01 6 1 0.00 0.00 -0.03 0.00 0.02 0.00 0.05 -0.19 -0.11 7 6 0.01 -0.02 0.00 0.03 -0.06 -0.01 0.02 0.01 -0.01 8 1 -0.02 0.02 -0.01 0.06 -0.06 -0.02 0.05 0.07 -0.08 9 6 0.00 0.00 0.00 0.03 -0.09 -0.02 -0.02 -0.09 -0.06 10 1 0.02 0.00 0.00 0.23 -0.23 0.10 -0.03 -0.15 0.02 11 1 0.01 0.01 -0.02 -0.13 -0.26 -0.18 -0.08 -0.15 -0.13 12 6 0.00 0.00 0.00 -0.02 0.26 0.02 -0.02 -0.02 -0.17 13 1 0.00 0.00 0.00 -0.24 0.45 -0.16 0.00 0.08 -0.31 14 1 0.00 0.00 0.00 0.00 0.14 0.01 -0.08 -0.15 -0.23 15 1 -0.01 0.00 0.00 0.13 0.45 0.25 0.03 0.05 -0.07 16 8 0.00 -0.04 -0.01 0.01 0.01 0.00 0.12 0.07 -0.08 17 8 -0.03 0.04 -0.02 -0.06 -0.01 0.02 0.17 0.10 -0.14 18 1 0.65 -0.23 0.71 -0.08 -0.04 0.02 0.01 0.04 0.02 19 8 0.01 0.04 0.02 0.00 -0.07 -0.02 -0.01 0.04 0.06 20 8 -0.03 -0.02 -0.04 -0.10 -0.06 0.03 -0.18 0.03 0.21 4 5 6 A A A Frequencies -- 166.4373 189.7201 200.0804 Red. masses -- 3.2267 1.7363 1.2537 Frc consts -- 0.0527 0.0368 0.0296 IR Inten -- 0.2903 0.2773 0.0393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 -0.08 -0.05 0.07 0.00 -0.01 0.04 2 1 -0.18 -0.06 -0.08 -0.35 -0.06 -0.10 0.37 0.16 0.43 3 1 0.09 -0.03 -0.03 0.17 0.02 -0.01 -0.46 -0.28 0.23 4 1 -0.05 -0.15 0.16 -0.13 -0.16 0.39 0.07 0.06 -0.47 5 6 0.05 -0.03 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.02 6 1 0.07 -0.08 -0.06 0.09 -0.05 -0.01 0.00 -0.03 -0.04 7 6 0.05 0.02 -0.03 0.02 0.04 -0.06 0.00 0.02 -0.02 8 1 0.02 -0.01 0.02 0.02 0.06 -0.09 -0.02 0.03 -0.03 9 6 0.06 0.17 0.01 0.08 -0.05 -0.05 0.02 0.00 -0.01 10 1 -0.01 0.29 -0.13 0.14 -0.12 0.02 0.03 -0.01 0.00 11 1 0.11 0.28 0.17 0.11 -0.09 -0.16 0.04 0.00 -0.05 12 6 0.08 0.04 0.03 0.07 -0.04 0.09 0.02 -0.02 0.03 13 1 0.13 -0.22 0.35 0.00 0.17 -0.16 0.01 0.04 -0.04 14 1 0.04 0.39 0.09 0.22 -0.37 0.10 0.07 -0.12 0.04 15 1 0.06 -0.14 -0.32 -0.04 0.09 0.46 -0.03 0.01 0.14 16 8 0.07 -0.02 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.03 17 8 -0.14 -0.09 0.05 -0.06 0.00 0.01 -0.07 -0.04 0.04 18 1 -0.13 -0.05 0.07 -0.03 0.03 -0.02 -0.02 0.00 0.01 19 8 0.10 0.00 -0.10 0.01 0.05 -0.03 0.02 0.03 -0.02 20 8 -0.19 -0.01 0.11 0.00 0.05 -0.03 0.02 0.03 -0.02 7 8 9 A A A Frequencies -- 238.3399 258.5808 293.3475 Red. masses -- 2.0950 2.6363 3.2693 Frc consts -- 0.0701 0.1039 0.1658 IR Inten -- 1.5861 0.0079 1.9711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 0.07 0.02 -0.06 -0.14 -0.04 -0.09 2 1 -0.11 -0.04 -0.11 0.19 -0.05 -0.03 -0.09 -0.02 -0.04 3 1 0.01 0.06 -0.08 -0.03 0.05 -0.05 -0.43 0.04 -0.07 4 1 -0.04 -0.07 0.02 0.09 0.08 -0.19 -0.10 -0.23 -0.34 5 6 0.01 0.00 0.00 0.00 -0.02 0.05 0.04 0.01 0.06 6 1 -0.07 -0.02 -0.06 0.03 0.04 0.13 0.12 0.05 0.13 7 6 0.00 0.01 0.11 -0.01 0.00 -0.03 0.08 0.01 0.06 8 1 -0.01 -0.05 0.17 -0.01 -0.04 0.02 0.06 -0.01 0.10 9 6 -0.05 0.08 0.10 -0.03 0.14 -0.01 0.15 0.00 0.08 10 1 -0.16 0.12 0.07 -0.10 0.25 -0.13 0.13 0.00 0.09 11 1 -0.05 0.12 0.18 0.04 0.25 0.12 0.12 -0.02 0.07 12 6 -0.02 -0.01 -0.08 -0.02 -0.02 0.04 0.19 0.06 -0.13 13 1 0.14 0.27 -0.49 0.06 0.20 -0.26 0.29 0.07 -0.18 14 1 -0.07 -0.51 -0.22 0.12 -0.48 0.02 0.00 0.07 -0.23 15 1 -0.10 0.13 0.27 -0.22 0.06 0.43 0.32 0.08 -0.22 16 8 0.15 0.04 -0.07 -0.11 -0.07 0.10 -0.11 -0.04 0.12 17 8 -0.07 -0.03 0.04 0.12 0.02 -0.08 -0.03 0.03 -0.06 18 1 -0.03 -0.02 0.01 0.02 -0.02 -0.02 -0.04 0.03 -0.10 19 8 0.01 -0.05 0.02 0.08 -0.02 -0.10 -0.07 -0.04 0.07 20 8 0.01 -0.02 -0.05 -0.10 -0.04 0.08 -0.06 0.02 -0.06 10 11 12 A A A Frequencies -- 327.0896 351.2273 454.0567 Red. masses -- 3.6239 4.7594 4.4272 Frc consts -- 0.2284 0.3459 0.5378 IR Inten -- 1.8399 4.5215 3.3949 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.03 0.11 -0.09 0.10 0.11 0.02 -0.05 -0.01 2 1 0.25 -0.04 0.11 -0.17 0.28 0.21 -0.03 -0.01 -0.01 3 1 0.51 -0.19 0.12 -0.03 -0.10 0.18 -0.14 0.03 -0.01 4 1 0.19 0.25 0.32 -0.10 0.09 0.20 0.04 -0.25 -0.11 5 6 -0.01 -0.09 -0.07 -0.06 0.11 -0.13 0.19 0.03 0.10 6 1 0.01 -0.09 -0.07 -0.04 0.11 -0.11 0.28 0.05 0.16 7 6 -0.02 0.02 0.01 -0.04 -0.05 -0.13 0.10 0.03 -0.10 8 1 -0.14 0.06 0.01 -0.03 -0.13 -0.06 0.27 0.04 -0.16 9 6 0.03 0.09 0.05 0.09 0.12 -0.06 -0.05 0.07 -0.19 10 1 -0.03 0.17 -0.03 0.05 0.29 -0.25 -0.09 0.19 -0.31 11 1 0.05 0.15 0.15 0.13 0.25 0.13 -0.03 0.18 0.00 12 6 0.06 0.04 -0.07 0.12 0.05 -0.05 -0.10 0.01 0.04 13 1 0.17 0.09 -0.17 0.18 0.12 -0.16 -0.24 -0.03 0.13 14 1 -0.02 -0.08 -0.14 0.13 -0.10 -0.08 0.18 0.01 0.19 15 1 0.06 0.05 -0.03 0.07 0.08 0.05 -0.27 -0.03 0.16 16 8 -0.09 -0.11 -0.06 -0.06 0.02 -0.07 0.19 -0.03 0.13 17 8 -0.05 -0.11 -0.09 0.10 0.00 0.17 0.00 -0.05 0.00 18 1 0.00 0.02 -0.08 0.07 -0.12 0.17 -0.04 -0.07 -0.11 19 8 -0.15 0.08 0.14 -0.17 -0.09 -0.01 -0.26 0.01 0.07 20 8 0.00 0.11 -0.02 0.10 -0.23 0.09 -0.04 -0.01 -0.08 13 14 15 A A A Frequencies -- 509.0884 575.2811 654.9270 Red. masses -- 4.3700 3.8318 5.4971 Frc consts -- 0.6673 0.7472 1.3892 IR Inten -- 5.7083 3.0601 1.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.22 0.11 -0.06 0.12 0.02 0.09 -0.17 -0.04 2 1 -0.10 0.33 0.19 -0.32 0.44 0.15 -0.11 0.07 0.05 3 1 0.02 0.06 0.16 -0.13 -0.07 0.11 0.05 -0.32 0.02 4 1 -0.08 0.26 0.22 -0.08 -0.16 0.13 0.08 -0.38 0.04 5 6 -0.02 0.15 0.05 0.16 0.15 -0.14 0.18 0.03 -0.20 6 1 -0.02 0.25 0.13 0.14 0.23 -0.08 0.23 0.03 -0.17 7 6 -0.05 0.13 0.06 0.18 -0.06 0.05 0.04 0.07 0.03 8 1 0.03 0.02 0.15 0.20 -0.02 0.00 -0.06 -0.01 0.15 9 6 0.00 -0.03 0.08 -0.05 -0.02 0.00 -0.04 0.00 0.13 10 1 0.06 -0.26 0.33 -0.17 0.11 -0.12 -0.03 -0.15 0.31 11 1 0.00 -0.20 -0.23 -0.12 0.08 0.26 -0.10 -0.12 -0.03 12 6 0.02 -0.02 0.00 -0.12 -0.01 0.02 -0.09 -0.02 0.01 13 1 0.09 -0.04 0.01 -0.22 -0.01 0.05 0.01 -0.03 0.00 14 1 -0.09 0.03 -0.05 0.00 0.00 0.09 -0.19 -0.04 -0.04 15 1 0.08 -0.03 -0.10 -0.15 0.01 0.10 -0.07 -0.04 -0.05 16 8 0.11 -0.18 0.03 -0.13 -0.06 -0.06 -0.12 -0.03 -0.03 17 8 0.10 -0.19 -0.05 -0.05 -0.06 -0.11 0.19 0.08 0.27 18 1 0.00 -0.12 -0.04 -0.01 0.04 -0.07 -0.02 0.23 0.16 19 8 -0.03 0.01 -0.16 0.12 -0.07 0.15 -0.05 -0.03 -0.09 20 8 -0.10 0.00 -0.09 0.02 0.01 0.03 -0.15 0.09 -0.13 16 17 18 A A A Frequencies -- 684.2519 770.0754 863.4797 Red. masses -- 3.5412 1.7838 1.8821 Frc consts -- 0.9769 0.6233 0.8268 IR Inten -- 6.0726 1.5500 10.4323 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 -0.02 -0.02 0.01 0.00 -0.02 -0.03 0.01 2 1 -0.04 0.00 0.00 0.07 -0.07 -0.01 0.18 -0.23 -0.04 3 1 0.00 -0.09 0.00 0.04 0.03 -0.02 0.08 0.06 -0.04 4 1 0.06 -0.24 -0.02 -0.02 0.13 0.00 -0.01 0.22 -0.05 5 6 0.14 0.03 -0.05 -0.05 -0.02 0.02 -0.05 0.00 0.02 6 1 0.25 0.03 0.00 -0.08 -0.08 -0.05 0.05 -0.17 -0.07 7 6 -0.02 0.17 0.01 0.05 0.05 0.07 0.10 0.19 0.09 8 1 -0.07 0.04 0.17 0.04 0.01 0.11 0.23 0.10 0.14 9 6 -0.03 0.07 0.09 0.00 0.12 -0.11 0.01 -0.04 -0.04 10 1 0.08 -0.28 0.47 0.23 -0.21 0.21 -0.40 0.04 -0.02 11 1 -0.11 -0.21 -0.35 -0.23 -0.19 -0.48 0.25 0.15 0.08 12 6 -0.04 -0.01 0.01 0.02 0.03 -0.03 0.00 -0.04 -0.03 13 1 0.18 -0.07 0.03 0.22 -0.14 0.14 -0.48 0.05 -0.01 14 1 -0.12 -0.07 -0.04 0.30 -0.11 0.10 0.14 0.21 0.10 15 1 -0.15 -0.11 -0.09 -0.42 -0.20 -0.02 0.23 0.17 0.15 16 8 -0.05 0.05 0.03 -0.02 -0.01 -0.04 -0.05 0.01 -0.06 17 8 -0.10 0.01 -0.12 0.02 0.00 0.03 0.01 -0.01 0.01 18 1 0.00 -0.23 -0.04 -0.02 0.06 0.00 0.01 -0.02 0.03 19 8 -0.07 0.06 -0.08 0.03 -0.07 0.09 -0.02 -0.02 -0.02 20 8 0.13 -0.18 0.13 -0.03 -0.01 -0.03 0.00 -0.06 -0.01 19 20 21 A A A Frequencies -- 914.1416 938.6319 969.2805 Red. masses -- 1.9749 2.2400 2.4565 Frc consts -- 0.9723 1.1628 1.3597 IR Inten -- 3.9910 6.9900 34.0637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.11 -0.10 0.01 -0.03 0.03 -0.01 0.00 2 1 0.05 -0.31 -0.20 0.20 -0.09 0.06 -0.09 0.06 -0.01 3 1 -0.26 0.65 -0.08 0.21 -0.13 -0.03 -0.08 0.01 0.01 4 1 0.06 -0.13 -0.25 -0.11 0.54 0.04 0.03 -0.18 -0.01 5 6 0.07 0.00 0.13 -0.08 -0.05 -0.06 -0.02 0.01 0.02 6 1 0.14 -0.22 -0.04 0.13 -0.19 -0.06 -0.17 0.06 -0.03 7 6 0.03 -0.03 -0.06 0.22 -0.04 -0.04 0.08 -0.14 0.13 8 1 0.12 -0.02 -0.09 0.34 -0.04 -0.08 0.18 -0.27 0.23 9 6 0.01 0.00 0.05 0.05 0.00 0.08 -0.06 -0.03 -0.01 10 1 0.13 0.01 0.01 0.21 0.01 0.03 -0.18 -0.05 0.04 11 1 -0.04 -0.03 0.04 -0.13 -0.06 0.16 -0.37 -0.09 0.18 12 6 -0.04 0.01 0.03 -0.10 0.02 0.03 0.10 0.03 -0.06 13 1 0.17 0.00 -0.03 0.19 -0.03 -0.01 -0.06 -0.09 0.15 14 1 -0.20 -0.08 -0.08 -0.25 -0.14 -0.08 0.55 0.02 0.18 15 1 -0.04 -0.05 -0.08 -0.19 -0.10 -0.10 -0.19 -0.03 0.13 16 8 -0.07 0.01 -0.14 0.02 0.00 0.05 -0.03 0.02 -0.02 17 8 0.03 -0.05 0.02 -0.01 0.02 0.01 0.00 -0.02 -0.01 18 1 0.00 0.02 0.04 0.03 -0.01 -0.05 0.03 -0.05 0.08 19 8 -0.03 0.01 -0.02 -0.05 0.05 -0.05 -0.10 0.07 -0.15 20 8 0.00 0.02 0.00 0.01 0.00 0.02 0.05 0.07 0.06 22 23 24 A A A Frequencies -- 1030.5403 1041.3223 1057.3728 Red. masses -- 1.2822 1.5724 1.9539 Frc consts -- 0.8023 1.0046 1.2871 IR Inten -- 76.9863 56.7378 11.1493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.03 0.06 -0.06 -0.03 0.00 0.05 0.02 2 1 0.00 -0.02 -0.04 -0.09 0.09 0.03 -0.07 0.04 -0.03 3 1 -0.05 0.20 -0.02 -0.02 -0.20 0.04 -0.10 0.14 0.00 4 1 -0.01 0.09 -0.06 0.04 -0.26 0.07 0.01 -0.06 -0.03 5 6 0.04 -0.06 -0.07 -0.07 0.06 0.07 0.01 -0.06 -0.04 6 1 0.19 -0.21 -0.12 -0.31 0.23 0.08 -0.03 -0.05 -0.04 7 6 -0.03 0.00 0.00 0.02 0.01 0.05 0.00 -0.07 0.05 8 1 -0.21 -0.05 0.10 0.28 -0.08 0.05 -0.28 -0.22 0.31 9 6 0.01 0.01 0.01 0.07 0.02 -0.04 0.17 0.08 -0.02 10 1 -0.05 -0.01 0.04 0.21 0.04 -0.10 0.14 -0.04 0.12 11 1 -0.01 -0.03 -0.03 0.20 0.04 -0.13 0.35 0.06 -0.22 12 6 0.00 -0.01 -0.03 -0.07 -0.02 0.03 -0.13 -0.06 -0.05 13 1 -0.13 -0.02 0.02 0.02 0.04 -0.08 -0.41 0.00 -0.04 14 1 0.12 0.04 0.05 -0.28 -0.03 -0.08 -0.07 0.08 0.01 15 1 -0.02 0.02 0.06 0.05 -0.01 -0.08 -0.05 0.04 0.05 16 8 0.01 0.01 0.04 -0.02 0.03 -0.03 0.01 0.00 0.03 17 8 -0.02 0.00 0.02 -0.01 -0.04 0.00 0.00 0.01 -0.02 18 1 0.68 0.14 -0.48 0.51 0.10 -0.30 -0.34 -0.10 0.34 19 8 -0.01 -0.03 -0.01 -0.02 -0.03 -0.03 -0.03 -0.01 -0.03 20 8 -0.01 0.02 0.03 0.01 0.03 0.03 0.03 0.06 0.02 25 26 27 A A A Frequencies -- 1094.6800 1115.7708 1137.4685 Red. masses -- 3.7105 2.1596 2.4495 Frc consts -- 2.6197 1.5840 1.8672 IR Inten -- 179.2816 23.3785 12.2175 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.01 0.06 -0.01 -0.11 -0.09 -0.02 2 1 -0.13 0.16 0.01 -0.08 0.17 0.04 0.38 -0.29 0.10 3 1 -0.10 0.01 0.03 -0.04 0.03 0.01 0.35 -0.19 -0.07 4 1 0.03 -0.19 0.06 -0.02 0.03 0.05 -0.11 0.51 0.04 5 6 -0.01 -0.01 0.07 0.05 -0.08 0.00 0.14 0.17 0.09 6 1 -0.17 -0.02 -0.03 -0.05 -0.18 -0.15 0.25 0.11 0.09 7 6 0.02 -0.07 0.09 0.06 -0.07 0.07 -0.11 -0.09 0.03 8 1 -0.19 0.21 -0.09 0.13 -0.12 0.10 -0.04 -0.19 0.12 9 6 0.10 -0.02 0.02 -0.14 0.07 -0.11 0.02 0.02 -0.01 10 1 0.19 0.03 -0.05 -0.06 -0.09 0.07 0.10 0.02 -0.04 11 1 0.06 0.02 0.14 0.07 0.03 -0.38 0.09 0.01 -0.10 12 6 -0.06 0.01 -0.07 0.07 -0.06 0.12 -0.01 -0.01 -0.02 13 1 -0.18 -0.07 0.06 0.14 0.17 -0.19 -0.09 -0.01 0.00 14 1 0.15 0.00 0.05 -0.39 0.08 -0.11 0.05 0.03 0.01 15 1 -0.24 -0.03 0.05 0.55 0.10 -0.08 0.00 0.01 0.02 16 8 0.01 -0.13 -0.07 0.00 -0.07 -0.02 0.00 -0.08 -0.08 17 8 -0.02 0.12 0.06 -0.02 0.08 0.02 -0.03 0.07 0.01 18 1 -0.08 0.14 -0.62 -0.09 0.03 -0.11 0.00 0.06 -0.16 19 8 0.03 0.24 0.03 -0.03 0.03 -0.01 0.00 -0.02 -0.02 20 8 -0.06 -0.20 -0.07 0.01 0.00 0.01 0.03 0.04 0.04 28 29 30 A A A Frequencies -- 1162.1192 1174.3041 1188.5837 Red. masses -- 2.4223 4.8782 2.8539 Frc consts -- 1.9275 3.9634 2.3755 IR Inten -- 1.2272 1.2975 16.5081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.06 -0.05 -0.08 0.02 0.05 -0.09 0.14 2 1 0.08 -0.22 -0.08 0.20 -0.31 -0.03 0.07 -0.50 -0.23 3 1 0.01 0.20 -0.04 0.14 -0.02 -0.05 -0.11 0.37 -0.02 4 1 0.02 0.04 -0.14 -0.03 0.16 -0.09 0.12 -0.23 -0.31 5 6 0.04 0.04 -0.13 0.00 0.12 -0.05 -0.14 0.17 -0.16 6 1 0.02 -0.09 -0.25 0.07 0.17 0.02 -0.20 0.27 -0.11 7 6 -0.07 0.03 0.21 0.05 -0.20 0.01 0.05 -0.02 -0.05 8 1 -0.02 0.08 0.14 -0.28 -0.13 0.07 0.14 -0.06 -0.05 9 6 0.02 -0.11 -0.14 -0.05 0.12 -0.01 -0.03 0.05 0.04 10 1 0.18 0.14 -0.48 0.01 -0.10 0.23 -0.04 -0.05 0.15 11 1 0.13 0.10 0.15 -0.07 -0.05 -0.30 -0.04 -0.03 -0.09 12 6 -0.02 0.08 0.06 0.03 -0.08 0.02 0.02 -0.03 0.00 13 1 0.42 0.01 0.00 -0.22 0.07 -0.11 -0.10 0.02 -0.02 14 1 -0.16 -0.20 -0.08 -0.09 0.16 0.00 0.00 0.07 0.01 15 1 -0.14 -0.12 -0.19 0.33 0.11 0.07 0.10 0.04 0.05 16 8 -0.01 0.02 0.07 -0.05 0.23 0.07 0.07 -0.13 0.06 17 8 0.01 -0.03 -0.01 0.08 -0.23 -0.01 -0.04 0.09 -0.01 18 1 -0.06 -0.06 0.08 0.09 0.01 -0.05 -0.02 0.01 -0.11 19 8 0.01 0.03 -0.03 0.05 0.19 0.07 0.01 -0.02 0.02 20 8 -0.01 -0.03 -0.01 -0.08 -0.11 -0.09 0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1286.6875 1319.1255 1335.7955 Red. masses -- 1.2975 1.1770 1.2586 Frc consts -- 1.2656 1.2067 1.3231 IR Inten -- 2.3593 3.2574 3.4969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.05 0.02 -0.03 2 1 0.00 0.02 0.00 0.03 -0.02 -0.01 -0.06 0.05 -0.06 3 1 0.04 -0.02 0.00 0.02 -0.06 0.01 -0.07 -0.14 0.05 4 1 0.00 -0.02 -0.02 -0.01 -0.06 0.01 0.04 -0.20 0.04 5 6 0.05 -0.01 -0.02 0.01 0.01 0.00 -0.11 0.06 0.00 6 1 -0.18 -0.23 -0.33 -0.10 -0.12 -0.17 0.76 -0.38 0.10 7 6 -0.10 -0.01 0.04 -0.01 -0.04 -0.04 -0.04 -0.01 0.01 8 1 0.64 0.12 -0.36 0.23 -0.19 0.01 0.20 -0.26 0.18 9 6 -0.01 0.05 0.06 -0.02 -0.03 0.03 -0.01 0.00 0.00 10 1 0.36 0.05 -0.03 -0.44 -0.09 0.20 0.13 0.04 -0.09 11 1 -0.01 -0.02 -0.07 0.63 0.16 -0.24 0.00 -0.01 -0.02 12 6 0.00 -0.04 -0.05 -0.01 0.08 -0.01 0.00 -0.01 0.00 13 1 -0.17 -0.02 -0.01 0.18 -0.06 0.11 -0.01 0.00 -0.01 14 1 0.12 0.12 0.05 0.09 -0.12 0.00 0.02 0.01 0.01 15 1 0.04 0.06 0.12 -0.20 -0.04 -0.05 0.02 0.01 0.01 16 8 -0.01 0.01 0.03 0.00 0.00 0.01 0.01 -0.01 -0.01 17 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.03 0.05 0.01 0.01 -0.04 -0.04 0.00 0.02 19 8 0.01 0.00 0.00 0.01 0.02 0.02 0.02 0.02 0.02 20 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1369.4020 1389.5644 1412.0384 Red. masses -- 1.2855 1.4031 1.3337 Frc consts -- 1.4203 1.5962 1.5668 IR Inten -- 10.9095 10.3974 3.9607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.00 2 1 -0.06 -0.01 -0.02 -0.05 0.04 0.03 0.01 0.03 0.05 3 1 -0.05 0.12 -0.01 0.04 0.11 -0.04 0.02 0.06 -0.03 4 1 0.00 0.12 -0.06 0.00 0.09 -0.09 -0.01 0.03 0.01 5 6 0.00 -0.09 -0.06 0.03 -0.07 -0.04 0.02 -0.01 0.01 6 1 0.25 0.48 0.57 -0.04 0.26 0.21 -0.28 0.03 -0.12 7 6 0.00 -0.02 0.05 -0.09 0.03 -0.03 0.03 0.07 -0.08 8 1 0.17 0.10 -0.13 0.52 -0.44 0.23 -0.05 -0.48 0.52 9 6 -0.07 -0.01 0.03 0.09 0.01 -0.04 -0.09 -0.05 0.05 10 1 0.24 0.02 -0.07 -0.32 -0.03 0.11 0.45 0.15 -0.32 11 1 0.34 0.10 -0.16 -0.32 -0.10 0.15 0.10 0.00 -0.05 12 6 -0.01 0.01 -0.03 0.01 0.00 0.03 0.01 -0.01 -0.03 13 1 0.07 -0.05 0.04 -0.07 0.07 -0.05 -0.02 -0.07 0.07 14 1 0.15 0.01 0.05 -0.14 -0.01 -0.05 0.06 0.00 0.00 15 1 0.03 0.06 0.05 -0.06 -0.08 -0.07 0.02 0.05 0.09 16 8 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.03 0.02 0.01 0.02 0.02 -0.01 -0.03 0.02 0.00 19 8 -0.01 0.00 -0.01 0.02 0.05 0.03 0.01 0.03 0.03 20 8 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1426.1436 1427.2912 1483.2092 Red. masses -- 1.2587 1.2816 1.0768 Frc consts -- 1.5084 1.5383 1.3956 IR Inten -- 7.4043 13.6037 2.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.06 0.13 0.02 0.00 0.00 0.01 2 1 0.06 -0.11 -0.08 0.26 -0.39 -0.23 -0.08 0.02 -0.03 3 1 0.06 -0.13 0.05 0.32 -0.46 0.17 0.09 -0.04 0.00 4 1 0.00 -0.12 -0.04 -0.01 -0.49 -0.18 0.02 0.02 -0.13 5 6 0.00 -0.01 -0.01 0.02 -0.04 0.00 0.00 0.00 0.01 6 1 0.03 0.04 0.06 -0.05 0.10 0.08 -0.01 -0.02 -0.02 7 6 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 8 1 -0.02 0.06 -0.03 -0.01 -0.03 0.05 0.00 -0.06 0.04 9 6 -0.04 -0.01 0.01 0.01 0.00 0.00 -0.04 0.00 -0.06 10 1 0.08 0.02 -0.05 0.00 0.03 -0.03 0.33 -0.44 0.40 11 1 0.08 0.02 -0.06 -0.08 -0.03 0.02 0.15 0.38 0.52 12 6 0.14 0.02 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.01 13 1 -0.52 0.08 0.10 0.13 -0.02 -0.04 -0.02 0.10 -0.13 14 1 -0.45 -0.02 -0.29 0.12 0.01 0.08 0.06 0.07 0.04 15 1 -0.49 -0.26 0.07 0.14 0.07 -0.02 -0.05 -0.08 -0.09 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.00 -0.01 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.7996 1504.7426 1510.2375 Red. masses -- 1.0447 1.0417 1.0450 Frc consts -- 1.3734 1.3897 1.4042 IR Inten -- 5.6546 5.7384 11.6361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 2 1 0.20 0.32 0.44 -0.18 0.03 -0.08 0.49 -0.13 0.16 3 1 0.54 0.34 -0.25 0.09 -0.08 0.02 -0.28 0.18 -0.04 4 1 0.01 -0.37 -0.22 0.03 0.08 -0.20 -0.09 -0.22 0.55 5 6 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 6 1 0.07 -0.04 0.03 0.01 -0.02 -0.01 -0.01 0.06 0.03 7 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.02 0.04 -0.03 0.01 0.01 -0.01 0.05 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 -0.01 10 1 -0.01 0.01 -0.01 0.04 -0.05 0.06 0.08 -0.06 0.07 11 1 0.02 0.00 -0.02 -0.05 0.03 0.06 -0.01 0.05 0.09 12 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.02 0.01 13 1 0.00 -0.02 0.03 -0.21 -0.31 0.47 -0.20 0.02 0.05 14 1 -0.02 -0.01 -0.02 -0.07 -0.58 -0.17 0.10 -0.28 0.00 15 1 0.00 0.01 0.02 0.34 0.20 -0.02 0.14 -0.04 -0.24 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 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 -- 1512.6925 1867.6693 3051.0223 Red. masses -- 1.0543 1.0579 1.0423 Frc consts -- 1.4214 2.1741 5.7165 IR Inten -- 13.7270 36.2741 33.5774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.18 -0.06 0.04 0.00 0.00 0.00 -0.01 -0.02 0.02 3 1 -0.12 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.07 0.21 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 6 1 0.01 0.02 0.01 0.00 -0.02 -0.01 0.11 0.18 -0.21 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.12 0.11 0.00 0.00 0.00 -0.01 -0.02 -0.02 11 1 -0.02 0.07 0.14 0.00 0.00 0.00 0.01 -0.02 0.01 12 6 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.04 -0.02 -0.02 13 1 0.31 -0.29 0.25 0.00 0.00 0.00 0.11 0.54 0.42 14 1 -0.31 0.24 -0.14 0.00 0.00 0.00 0.20 0.08 -0.41 15 1 -0.06 0.27 0.59 0.00 0.00 0.00 0.18 -0.38 0.18 16 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.01 0.95 0.29 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3051.4409 3065.9649 3070.5931 Red. masses -- 1.0801 1.0391 1.0628 Frc consts -- 5.9254 5.7552 5.9042 IR Inten -- 7.4134 4.8300 7.9442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 2 1 0.05 0.06 -0.07 0.26 0.37 -0.42 0.08 0.11 -0.12 3 1 -0.01 0.00 -0.01 0.10 0.18 0.49 0.03 0.06 0.17 4 1 0.01 0.00 0.00 -0.47 -0.01 -0.07 -0.16 0.00 -0.03 5 6 0.03 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.36 -0.56 0.66 0.02 0.04 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.01 -0.02 -0.02 -0.03 -0.08 -0.07 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.05 10 1 0.00 0.00 0.00 0.02 0.10 0.08 -0.05 -0.31 -0.24 11 1 0.01 -0.01 0.01 0.11 -0.22 0.11 -0.35 0.70 -0.35 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.04 0.18 0.14 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.07 0.03 -0.13 0.01 0.00 -0.02 -0.02 -0.01 0.05 15 1 0.06 -0.12 0.06 -0.01 0.02 -0.01 0.03 -0.06 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 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 49 50 51 A A A Frequencies -- 3080.9623 3114.8986 3133.8890 Red. masses -- 1.0851 1.0979 1.0988 Frc consts -- 6.0688 6.2762 6.3580 IR Inten -- 13.4394 6.2238 21.9625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 0.06 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.01 3 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 4 1 -0.07 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.06 -0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 1 0.24 0.68 0.66 0.03 0.08 0.08 0.03 0.08 0.08 9 6 0.00 0.02 0.00 0.00 -0.05 -0.02 0.00 -0.06 -0.03 10 1 -0.03 -0.11 -0.09 0.08 0.38 0.32 0.10 0.50 0.42 11 1 0.04 -0.08 0.04 -0.09 0.17 -0.10 -0.10 0.19 -0.10 12 6 0.00 0.00 0.00 -0.02 0.06 0.04 0.01 -0.01 -0.06 13 1 0.01 0.01 0.01 -0.09 -0.42 -0.33 0.06 0.28 0.20 14 1 0.00 0.00 0.00 0.19 0.10 -0.38 -0.27 -0.11 0.51 15 1 -0.01 0.02 -0.01 0.18 -0.36 0.19 0.05 -0.10 0.03 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 -- 3140.5122 3144.8467 3155.7083 Red. masses -- 1.1028 1.1023 1.1031 Frc consts -- 6.4084 6.4231 6.4720 IR Inten -- 12.3089 13.3912 4.7132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.04 0.02 -0.08 -0.08 -0.03 -0.04 2 1 -0.04 -0.05 0.06 -0.30 -0.44 0.48 0.06 0.10 -0.13 3 1 0.01 0.02 0.06 0.12 0.23 0.57 0.08 0.19 0.49 4 1 -0.05 0.00 -0.01 -0.24 0.00 -0.05 0.81 0.01 0.12 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.03 -0.06 0.06 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.03 0.03 0.01 0.02 0.01 0.01 0.03 0.03 9 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.05 0.25 0.21 -0.01 -0.04 -0.04 0.00 0.02 0.02 11 1 -0.10 0.19 -0.10 0.03 -0.05 0.03 -0.01 0.01 -0.01 12 6 0.01 -0.07 0.05 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.03 0.14 0.13 0.00 -0.02 -0.02 0.00 0.01 0.01 14 1 0.21 0.07 -0.41 -0.02 -0.01 0.04 0.00 0.00 0.00 15 1 -0.32 0.60 -0.30 0.03 -0.06 0.03 -0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 ------------------- - 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 -- 964.618661289.817431631.08653 X 0.99839 -0.00017 -0.05679 Y 0.00143 0.99976 0.02204 Z 0.05677 -0.02209 0.99814 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08979 0.06715 0.05310 Rotational constants (GHZ): 1.87094 1.39922 1.10647 1 imaginary frequencies ignored. Zero-point vibrational energy 424099.2 (Joules/Mol) 101.36214 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.76 174.40 239.47 272.96 287.87 (Kelvin) 342.92 372.04 422.06 470.61 505.34 653.29 732.46 827.70 942.29 984.48 1107.97 1242.35 1315.24 1350.48 1394.58 1482.72 1498.23 1521.32 1575.00 1605.34 1636.56 1672.03 1689.56 1710.10 1851.25 1897.93 1921.91 1970.26 1999.27 2031.61 2051.90 2053.55 2134.00 2149.24 2164.99 2172.89 2176.42 2687.16 4389.74 4390.34 4411.23 4417.89 4432.81 4481.64 4508.96 4518.49 4524.73 4540.35 Zero-point correction= 0.161531 (Hartree/Particle) Thermal correction to Energy= 0.171255 Thermal correction to Enthalpy= 0.172199 Thermal correction to Gibbs Free Energy= 0.126324 Sum of electronic and zero-point Energies= -497.668215 Sum of electronic and thermal Energies= -497.658491 Sum of electronic and thermal Enthalpies= -497.657547 Sum of electronic and thermal Free Energies= -497.703423 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.464 35.692 96.554 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.097 Vibrational 105.687 29.731 25.466 Vibration 1 0.599 1.966 4.039 Vibration 2 0.609 1.932 3.081 Vibration 3 0.624 1.884 2.475 Vibration 4 0.633 1.854 2.231 Vibration 5 0.638 1.840 2.132 Vibration 6 0.656 1.782 1.815 Vibration 7 0.667 1.748 1.671 Vibration 8 0.688 1.686 1.455 Vibration 9 0.711 1.621 1.274 Vibration 10 0.728 1.573 1.161 Vibration 11 0.813 1.352 0.784 Vibration 12 0.864 1.230 0.636 Vibration 13 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.785859D-58 -58.104655 -133.790913 Total V=0 0.156394D+17 16.194221 37.288571 Vib (Bot) 0.124886D-71 -71.903485 -165.563893 Vib (Bot) 1 0.277786D+01 0.443710 1.021681 Vib (Bot) 2 0.168549D+01 0.226726 0.522055 Vib (Bot) 3 0.121222D+01 0.083580 0.192450 Vib (Bot) 4 0.105503D+01 0.023266 0.053571 Vib (Bot) 5 0.996545D+00 -0.001503 -0.003461 Vib (Bot) 6 0.823315D+00 -0.084434 -0.194417 Vib (Bot) 7 0.751668D+00 -0.123974 -0.285460 Vib (Bot) 8 0.650705D+00 -0.186616 -0.429699 Vib (Bot) 9 0.572258D+00 -0.242408 -0.558165 Vib (Bot) 10 0.524881D+00 -0.279939 -0.644584 Vib (Bot) 11 0.376432D+00 -0.424313 -0.977018 Vib (Bot) 12 0.320225D+00 -0.494545 -1.138732 Vib (Bot) 13 0.266134D+00 -0.574900 -1.323756 Vib (V=0) 0.248537D+03 2.395391 5.515591 Vib (V=0) 1 0.332250D+01 0.521465 1.200718 Vib (V=0) 2 0.225809D+01 0.353741 0.814518 Vib (V=0) 3 0.181128D+01 0.257987 0.594036 Vib (V=0) 4 0.166752D+01 0.222070 0.511335 Vib (V=0) 5 0.161495D+01 0.208158 0.479301 Vib (V=0) 6 0.146325D+01 0.165318 0.380659 Vib (V=0) 7 0.140278D+01 0.146988 0.338453 Vib (V=0) 8 0.132062D+01 0.120778 0.278101 Vib (V=0) 9 0.125992D+01 0.100343 0.231049 Vib (V=0) 10 0.122491D+01 0.088105 0.202870 Vib (V=0) 11 0.112586D+01 0.051484 0.118547 Vib (V=0) 12 0.109375D+01 0.038920 0.089616 Vib (V=0) 13 0.106642D+01 0.027927 0.064304 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.509949D+06 5.707527 13.142066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002995 0.000007096 -0.000002277 2 1 0.000004454 -0.000001527 -0.000000647 3 1 -0.000001017 -0.000000897 -0.000000434 4 1 0.000000338 -0.000000494 0.000000679 5 6 0.000002727 0.000001250 0.000008318 6 1 -0.000000396 0.000001670 0.000001048 7 6 0.000001492 0.000002537 -0.000005184 8 1 0.000001513 -0.000001329 0.000001153 9 6 0.000001261 0.000001334 0.000002678 10 1 -0.000000804 -0.000000075 0.000000743 11 1 -0.000004011 0.000000272 -0.000001370 12 6 -0.000001275 0.000001051 -0.000001187 13 1 -0.000000456 0.000000445 -0.000002295 14 1 -0.000001489 0.000000397 -0.000001059 15 1 -0.000000275 0.000001184 -0.000002139 16 8 -0.000015436 0.000064059 0.000013411 17 8 0.000017289 -0.000073643 -0.000007234 18 1 -0.000000016 -0.000004244 0.000001685 19 8 0.000014308 0.000047996 0.000025165 20 8 -0.000015212 -0.000047084 -0.000031054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073643 RMS 0.000016899 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075131 RMS 0.000009907 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 --- -0.26896 0.00179 0.00194 0.00256 0.00814 Eigenvalues --- 0.01122 0.01299 0.03336 0.03588 0.03781 Eigenvalues --- 0.04087 0.04123 0.04432 0.04545 0.04573 Eigenvalues --- 0.04603 0.05598 0.05928 0.06213 0.07285 Eigenvalues --- 0.07672 0.09809 0.10640 0.12217 0.12322 Eigenvalues --- 0.12664 0.13709 0.14082 0.14459 0.15959 Eigenvalues --- 0.16199 0.17306 0.19578 0.21069 0.21614 Eigenvalues --- 0.22516 0.24490 0.25827 0.28159 0.29483 Eigenvalues --- 0.31075 0.32066 0.32286 0.33607 0.33763 Eigenvalues --- 0.34153 0.34240 0.34277 0.34323 0.34625 Eigenvalues --- 0.34708 0.34909 0.35099 0.42183 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.60567 -0.59558 0.33206 -0.33119 0.13331 R10 A31 A33 D43 A34 1 -0.10963 0.05908 -0.04974 -0.04505 -0.04384 Angle between quadratic step and forces= 77.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029096 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R4 2.86220 0.00000 0.00000 -0.00003 -0.00003 2.86216 R5 2.06698 0.00000 0.00000 0.00001 0.00001 2.06698 R6 2.94117 0.00000 0.00000 0.00002 0.00002 2.94120 R7 2.67767 0.00000 0.00000 -0.00001 -0.00001 2.67766 R8 2.06314 0.00000 0.00000 0.00000 0.00000 2.06313 R9 2.88215 0.00000 0.00000 0.00001 0.00001 2.88216 R10 2.67968 0.00000 0.00000 0.00001 0.00001 2.67970 R11 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R12 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R13 2.87573 0.00000 0.00000 0.00001 0.00001 2.87574 R14 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R15 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R16 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R17 2.57009 -0.00008 0.00000 -0.00019 -0.00019 2.56990 R18 2.26064 0.00000 0.00000 0.00002 0.00002 2.26066 R19 2.21924 0.00000 0.00000 0.00003 0.00003 2.21927 R20 2.57820 -0.00006 0.00000 -0.00014 -0.00014 2.57806 A1 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A2 1.89407 0.00000 0.00000 -0.00002 -0.00002 1.89405 A3 1.93915 0.00001 0.00000 0.00002 0.00002 1.93916 A4 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A5 1.91485 0.00000 0.00000 0.00001 0.00001 1.91486 A6 1.92424 0.00000 0.00000 0.00000 0.00000 1.92424 A7 1.93939 0.00000 0.00000 -0.00001 -0.00001 1.93938 A8 1.95620 0.00001 0.00000 0.00007 0.00007 1.95627 A9 1.84632 0.00000 0.00000 0.00004 0.00004 1.84636 A10 1.87524 0.00000 0.00000 -0.00005 -0.00005 1.87519 A11 1.88073 0.00000 0.00000 -0.00002 -0.00002 1.88071 A12 1.96554 0.00000 0.00000 -0.00003 -0.00003 1.96551 A13 1.87751 0.00000 0.00000 0.00004 0.00004 1.87754 A14 1.98018 0.00000 0.00000 0.00003 0.00003 1.98020 A15 1.94593 0.00000 0.00000 -0.00007 -0.00007 1.94585 A16 1.91269 0.00000 0.00000 -0.00002 -0.00002 1.91266 A17 1.77417 0.00000 0.00000 0.00005 0.00005 1.77422 A18 1.96000 0.00000 0.00000 -0.00001 -0.00001 1.95999 A19 1.90867 0.00000 0.00000 0.00004 0.00004 1.90871 A20 1.87395 0.00000 0.00000 -0.00002 -0.00002 1.87393 A21 1.96469 0.00000 0.00000 -0.00001 -0.00001 1.96468 A22 1.85629 0.00000 0.00000 0.00001 0.00001 1.85630 A23 1.92762 0.00000 0.00000 -0.00001 -0.00001 1.92760 A24 1.92874 0.00000 0.00000 -0.00001 -0.00001 1.92873 A25 1.94269 0.00000 0.00000 0.00001 0.00001 1.94269 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.93744 0.00000 0.00000 0.00000 0.00000 1.93744 A28 1.88290 0.00000 0.00000 0.00000 0.00000 1.88291 A29 1.88516 0.00000 0.00000 0.00000 0.00000 1.88516 A30 1.88491 0.00000 0.00000 0.00000 0.00000 1.88492 A31 1.96305 0.00000 0.00000 -0.00004 -0.00004 1.96301 A32 1.88203 0.00000 0.00000 -0.00001 -0.00001 1.88202 A33 1.97318 -0.00001 0.00000 -0.00003 -0.00003 1.97315 A34 1.92170 0.00000 0.00000 0.00006 0.00006 1.92176 A35 3.13126 0.00001 0.00000 -0.00007 -0.00007 3.13119 A36 3.13338 0.00000 0.00000 0.00006 0.00006 3.13344 D1 -3.08800 0.00000 0.00000 -0.00054 -0.00054 -3.08854 D2 -0.98958 0.00000 0.00000 -0.00057 -0.00057 -0.99014 D3 1.15878 0.00000 0.00000 -0.00053 -0.00053 1.15824 D4 -0.99059 0.00000 0.00000 -0.00052 -0.00052 -0.99111 D5 1.10784 0.00000 0.00000 -0.00055 -0.00055 1.10729 D6 -3.02699 0.00000 0.00000 -0.00052 -0.00052 -3.02751 D7 1.09460 0.00000 0.00000 -0.00052 -0.00052 1.09409 D8 -3.09016 0.00000 0.00000 -0.00055 -0.00055 -3.09070 D9 -0.94180 0.00000 0.00000 -0.00051 -0.00051 -0.94232 D10 -0.62854 0.00000 0.00000 0.00028 0.00028 -0.62825 D11 1.49002 0.00001 0.00000 0.00030 0.00030 1.49032 D12 -2.55947 0.00000 0.00000 0.00024 0.00024 -2.55923 D13 1.50682 0.00000 0.00000 0.00028 0.00028 1.50710 D14 -2.65781 0.00000 0.00000 0.00029 0.00029 -2.65752 D15 -0.42411 0.00000 0.00000 0.00023 0.00023 -0.42388 D16 -2.70806 0.00000 0.00000 0.00021 0.00021 -2.70785 D17 -0.58950 0.00000 0.00000 0.00022 0.00022 -0.58928 D18 1.64419 0.00000 0.00000 0.00016 0.00016 1.64436 D19 3.06447 0.00000 0.00000 -0.00014 -0.00014 3.06433 D20 0.98880 0.00000 0.00000 -0.00014 -0.00014 0.98866 D21 -1.07629 0.00000 0.00000 -0.00004 -0.00004 -1.07634 D22 1.17146 0.00000 0.00000 -0.00029 -0.00029 1.17117 D23 -0.83572 0.00000 0.00000 -0.00031 -0.00031 -0.83604 D24 -2.96221 0.00000 0.00000 -0.00028 -0.00028 -2.96250 D25 -3.01300 0.00000 0.00000 -0.00024 -0.00024 -3.01325 D26 1.26300 0.00000 0.00000 -0.00027 -0.00027 1.26273 D27 -0.86349 0.00000 0.00000 -0.00024 -0.00024 -0.86372 D28 -1.05494 0.00000 0.00000 -0.00020 -0.00020 -1.05514 D29 -3.06212 0.00000 0.00000 -0.00022 -0.00022 -3.06234 D30 1.09458 0.00000 0.00000 -0.00019 -0.00019 1.09439 D31 -0.95487 0.00000 0.00000 0.00020 0.00020 -0.95467 D32 -2.95089 0.00000 0.00000 0.00016 0.00016 -2.95073 D33 1.28961 0.00000 0.00000 0.00016 0.00016 1.28977 D34 1.03698 0.00000 0.00000 0.00004 0.00004 1.03702 D35 3.12875 0.00000 0.00000 0.00004 0.00004 3.12879 D36 -1.06356 0.00000 0.00000 0.00004 0.00004 -1.06352 D37 -3.10731 0.00000 0.00000 0.00007 0.00007 -3.10724 D38 -1.01554 0.00000 0.00000 0.00008 0.00008 -1.01546 D39 1.07533 0.00000 0.00000 0.00007 0.00007 1.07541 D40 -1.05814 0.00000 0.00000 0.00008 0.00008 -1.05806 D41 1.03363 0.00000 0.00000 0.00008 0.00008 1.03371 D42 3.12450 0.00000 0.00000 0.00008 0.00008 3.12458 D43 0.25167 0.00000 0.00000 -0.00015 -0.00015 0.25152 D44 0.20466 0.00001 0.00000 0.00043 0.00043 0.20510 D45 0.18533 0.00000 0.00000 -0.00037 -0.00037 0.18496 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.161325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5146 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5564 -DE/DX = 0.0 ! ! R7 R(5,16) 1.417 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5252 -DE/DX = 0.0 ! ! R10 R(7,19) 1.418 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0888 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5218 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0914 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.36 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1963 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1744 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3643 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.6608 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5222 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.105 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5294 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7126 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.251 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.1191 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.0819 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.7863 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4435 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7578 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.6174 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.5731 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.4557 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4934 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.5888 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.6525 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.2999 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.3588 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3694 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.5683 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3574 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4442 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5086 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3078 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.5017 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0073 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8824 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0119 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9977 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.4743 -DE/DX = 0.0 ! ! A32 A(16,17,18) 107.8322 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.0546 -DE/DX = 0.0 ! ! A34 A(18,20,19) 110.1054 -DE/DX = 0.0 ! ! A35 L(17,18,20,1,-1) 179.4078 -DE/DX = 0.0 ! ! A36 L(17,18,20,1,-2) 179.5295 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -176.9294 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -56.6985 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 66.3931 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -56.7563 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 63.4746 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -173.4338 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 62.7162 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -177.0529 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -53.9613 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -36.0125 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 85.3716 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -146.6471 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 86.3347 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -152.2812 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -24.2999 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -155.1602 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -33.7761 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 94.2052 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 175.5814 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 56.6538 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -61.667 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 67.1196 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -47.8835 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -169.7222 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -172.6324 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 72.3645 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -49.4742 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -60.4434 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -175.4465 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 62.7148 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -54.7099 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -169.0733 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 73.8892 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.4145 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 179.2642 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -60.9376 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.0358 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -58.1861 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 61.6121 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6269 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 59.2227 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 179.0209 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 14.4199 -DE/DX = 0.0 ! ! D44 D(16,17,20,19) 11.7264 -DE/DX = 0.0 ! ! D45 D(7,19,20,18) 10.6188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE235\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,1.6805545337,-1.8152644979,-0.5245410264\H,1.22122 89481,-2.4772432431,0.2090660055\H,1.4808555563,-2.206964849,-1.520400 5934\H,2.7561890913,-1.8137836308,-0.3629686395\C,1.1311579144,-0.4085 286709,-0.4092238023\H,1.5518660678,0.2433095553,-1.1802652344\C,-0.41 74140043,-0.3709445698,-0.5605521663\H,-0.6948081879,-1.1252581176,-1. 2994803537\C,-1.161487916,-0.6354231916,0.7442612503\H,-0.9850077361,0 .1885284038,1.43377619\H,-0.7136800526,-1.5201322446,1.2012944192\C,-2 .6544175364,-0.8418759123,0.5337280087\H,-2.8483387319,-1.6872538474,- 0.1287240773\H,-3.1496425728,-1.0405262287,1.4831554011\H,-3.112635798 3,0.0426739323,0.0938227927\O,1.5675265599,0.0737424019,0.8496532802\O ,1.2266422831,1.3742861187,1.0547648842\H,0.4079011149,1.6720727037,0. 2349659452\O,-0.8487726545,0.8223605957,-1.193604971\O,-0.4008818786,1 .9500642923,-0.5698543126\\Version=EM64L-G09RevD.01\State=2-A\HF=-497. 8297462\S2=0.757496\S2-1=0.\S2A=0.750033\RMSD=4.755e-09\RMSF=1.690e-05 \ZeroPoint=0.1615309\Thermal=0.1712553\Dipole=-0.0594422,-1.5485196,-0 .394827\DipoleDeriv=0.2051482,0.0225053,0.1271514,0.0505537,-0.008002, -0.0123073,0.1712107,-0.0864503,0.1924566,0.0219983,-0.054868,0.055589 9,-0.0362961,0.0052624,0.0292844,0.0318783,0.0911664,-0.0208138,0.0510 345,-0.0073832,-0.0662874,0.0931033,0.0075477,0.0290392,0.0059897,-0.0 696693,-0.0393993,-0.0437411,0.0256442,0.0249482,-0.0794411,0.0630982, -0.0594202,-0.0517493,0.017071,0.0695854,-0.2873791,0.0477293,-0.47140 96,-0.6402641,0.4708262,-0.2806281,-1.1530967,0.3732724,-0.4460003,-0. 0326749,-0.0057878,0.025779,-0.040189,-0.0554197,0.0679734,0.2069673,- 0.0729589,0.1049712,-0.342122,0.2085845,-0.425274,1.0954651,0.0474365, 0.6258936,-0.2939943,0.0211182,0.0894894,0.1808125,-0.0656782,0.046304 4,-0.1308007,-0.0172585,-0.1342965,0.0605173,-0.0675194,0.0185176,0.30 47433,-0.0278494,0.1772874,-0.1502272,0.0642005,-0.126543,-0.0275509,- 0.0676426,-0.0194002,-0.1044538,-0.0020346,-0.1029551,0.0029621,-0.003 1334,-0.0638069,0.0172893,-0.0339755,0.0271889,-0.085336,0.0600963,-0. 0723033,-0.0147135,-0.0272106,0.0072389,0.0944567,0.0437576,0.1261651, 0.0214743,0.0087005,-0.005775,0.0527726,0.0808903,0.0663612,0.0658179, 0.0475478,0.0967425,0.0398686,-0.0026554,0.0207448,-0.0494151,-0.06006 12,-0.1009587,-0.0517843,-0.1140197,-0.0191557,-0.0372802,-0.0369487,0 .0611952,-0.0494339,0.0717194,0.0174047,0.1173702,0.0334696,-0.0748288 ,0.0823719,0.0065032,0.0274648,0.0742131,-0.0438719,0.0466541,-0.07551 42,0.0443056,0.0361775,-0.5654969,0.0892478,-0.198925,3.0616689,-1.032 2883,2.0757823,0.9504656,-0.2799692,0.4009441,1.5447981,-0.5035427,1.2 235675,-3.0890312,0.6244441,-2.1838361,0.9954831,-0.2479202,0.4346051, -1.9457531,0.5800111,-1.5152618,0.8745706,-0.0259711,0.5693716,-2.5034 891,0.6085969,-1.4966794,-0.8105745,0.1518213,-0.3278393,-2.7942655,0. 4885938,-1.8802501,-1.1900954,0.403484,-1.0779946,1.8025621,-0.4940955 ,1.3959977,1.7687679,-0.6508023,1.3070437,2.6298281,-0.6436645,1.59742 88\Polar=142.8773542,-15.3125588,93.5821796,40.0606727,-7.172839,101.3 253729\PG=C01 [X(C5H11O4)]\NImag=1\\0.57643846,0.03352129,0.50077926,0 .00686657,-0.00363157,0.58691261,-0.09835465,-0.06905024,0.07856905,0. 10269605,-0.06795931,-0.14375972,0.10762748,0.07264307,0.15841737,0.07 776138,0.10955012,-0.17035060,-0.08626529,-0.12007835,0.18113442,-0.05 560764,-0.01808896,-0.04734645,0.00210893,0.00634368,0.01314136,0.0574 0211,-0.01677531,-0.08143918,-0.08700489,0.00511988,0.00814069,0.01828 711,0.01755922,0.08837791,-0.04596039,-0.08992904,-0.27646399,-0.00478 753,-0.00829354,-0.01768053,0.05116785,0.09755702,0.29701610,-0.316801 88,-0.00238186,-0.03976759,-0.01158856,0.00027341,-0.00256974,-0.00347 441,-0.00024663,0.00003230,0.34089371,-0.00525820,-0.04784879,-0.00014 966,-0.01904123,-0.00016182,-0.00449216,-0.01179423,-0.00069145,-0.000 43099,0.00127201,0.05188511,-0.04037274,0.00086698,-0.05313110,0.02284 478,-0.00073471,0.00393588,-0.02971256,0.00090706,-0.00293143,0.044283 71,0.00016693,0.05266690,-0.09455363,0.04042118,0.00356025,0.00548263, -0.01396311,-0.00260032,0.00023121,-0.00648609,-0.00038270,-0.01080001 ,0.03333359,0.00283835,0.42320386,0.04762792,-0.18643099,0.01072503,0. 00807038,-0.02123641,-0.00249379,0.00274974,-0.00690115,0.00171005,0.0 0034874,-0.00160896,-0.00113580,-0.00895602,0.55889407,0.00881942,0.00 099291,-0.07364133,-0.01126688,0.02304996,0.00103525,0.01148101,-0.027 11052,-0.00177427,-0.00036788,0.00275755,-0.00200334,-0.06150021,-0.08 898462,0.47991828,0.00543574,0.00846728,-0.00926733,-0.00041659,0.0027 3746,0.00007024,0.00042268,-0.00082771,0.00015634,0.00051784,-0.000433 93,-0.00044103,-0.08795372,-0.06290827,0.07449434,0.09993846,-0.011543 46,-0.01824010,0.01983410,0.00278538,-0.00453924,-0.00078996,-0.000431 72,0.00066666,-0.00038274,0.00028642,0.00117732,0.00009156,-0.06418189 ,-0.14436784,0.10776387,0.06411267,0.15364508,-0.00284450,-0.00313090, 0.00463454,0.00072740,-0.00170569,0.00088400,-0.00012229,0.00020426,0. 00036795,-0.00023023,0.00062337,-0.00003113,0.07451463,0.10524466,-0.1 6088305,-0.07232339,-0.11304993,0.19463531,-0.01209705,0.00770193,0.00 320685,0.00052304,-0.00164396,-0.00008288,-0.00013491,-0.00003631,-0.0 0058837,0.00143064,-0.00129680,-0.00092870,-0.12542208,-0.01457873,0.0 0738989,-0.02029136,0.00307574,0.00263381,0.42111279,0.02587850,-0.001 41730,-0.00221149,0.00053482,0.00067388,0.00110661,0.00068759,-0.00158 770,-0.00097693,0.00062507,-0.00345302,-0.00000922,0.00065228,-0.06269 080,0.01695506,-0.01572140,-0.00050260,-0.00217955,0.06166564,0.495365 74,0.00214856,0.00160871,0.00203766,-0.00067066,0.00014315,-0.00009216 ,0.00077637,-0.00029018,-0.00020019,-0.00003442,-0.00187782,-0.0000769 1,0.01157423,-0.00764158,-0.07296784,0.02062440,0.00184100,0.00443576, 0.02060854,0.10032539,0.53485059,0.00036440,-0.00069810,-0.00166472,0. 00003460,0.00031988,-0.00008819,-0.00089836,0.00043233,0.00036860,0.00 022702,0.00014186,0.00033331,-0.00618711,-0.01706656,-0.01763876,-0.00 018255,-0.00000276,0.00064559,-0.06582929,-0.05306064,-0.04779065,0.07 351435,0.00257315,0.00044431,0.00078202,-0.00033883,0.00007321,0.00012 102,0.00041807,0.00056783,0.00035754,0.00021687,-0.00037451,0.00020074 ,-0.00149781,-0.00059357,-0.00327661,-0.00004865,-0.00007232,0.0002903 1,-0.04599246,-0.16251520,-0.11830378,0.04692713,0.19681889,0.00008841 ,-0.00055460,-0.00005565,-0.00009441,0.00006851,-0.00022419,0.00007592 ,0.00006771,0.00045392,0.00008335,0.00036264,0.00023877,0.00084792,-0. 00113694,-0.00051311,-0.00039048,0.00002773,-0.00035860,-0.04744945,-0 .12961403,-0.17141112,0.04872625,0.12789966,0.18467599,-0.00083114,-0. 00093077,-0.00068092,-0.00022671,0.00042248,0.00004431,0.00001725,-0.0 0036966,0.00002702,-0.00000283,0.00067905,-0.00011190,-0.02081286,-0.0 0435204,0.02921706,-0.00434418,0.00016808,-0.00149113,-0.09625702,-0.0 0917468,0.04603856,0.00243811,0.00087670,-0.00564624,0.49243492,0.0001 9450,-0.00017661,0.00027950,0.00062423,-0.00054305,-0.00036296,-0.0001 0925,0.00030136,0.00047385,0.00004937,-0.00018922,0.00025656,-0.007385 87,0.00034962,-0.00381586,0.00043866,0.00003389,0.00080835,-0.00742467 ,-0.07559015,-0.00252437,0.01068615,0.00577556,-0.01989468,-0.02473824 ,0.59863579,0.00064880,-0.00058673,-0.00034640,-0.00011029,0.00062036, -0.00008326,0.00008121,0.00017057,-0.00004465,0.00001661,0.00039794,-0 .00017577,0.00004146,-0.00259401,0.00345596,-0.00225333,-0.00060197,-0 .00015739,0.04322443,-0.00171655,-0.14811634,0.01245806,0.00334130,-0. 02148049,0.03935957,0.02553007,0.51538942,0.00027393,0.00019734,0.0003 6166,0.00003911,-0.00016932,0.00005230,-0.00005703,0.00009069,0.000019 49,0.00004732,-0.00018983,0.00001195,-0.00062094,-0.00048820,-0.001719 85,-0.00005560,-0.00010781,0.00019970,0.00101109,0.01726317,0.00938704 ,-0.00104398,-0.00143374,0.00289764,-0.05396059,-0.03248674,-0.0255933 3,0.06441617,0.00010719,-0.00020301,0.00009769,-0.00004464,0.00013060, -0.00013294,0.00003601,-0.00000201,-0.00002831,0.00003747,0.00004946,- 0.00011138,0.00060660,0.00004339,-0.00033911,0.00006443,0.00002091,-0. 00003198,0.00169692,0.00534158,0.00532175,-0.00063898,0.00050106,0.002 01314,-0.03039148,-0.20508469,-0.13048332,0.03703207,0.21997987,-0.000 27616,0.00005225,-0.00010227,0.00003565,-0.00005935,0.00003919,-0.0000 2999,0.00006515,0.00010678,-0.00001635,0.00002567,0.00011777,-0.001187 28,0.00011358,-0.00010664,0.00012051,0.00002869,0.00004739,-0.00253193 ,-0.02330161,-0.02248451,0.00279214,0.00148571,-0.00401227,-0.02541327 ,-0.12803036,-0.15486058,0.02589422,0.14048229,0.16885645,-0.00068303, -0.00029932,0.00080908,-0.00090502,0.00060517,0.00053703,0.00004064,0. 00015275,-0.00004758,0.00002159,-0.00004467,-0.00003340,-0.00071133,-0 .00084773,-0.00116678,0.00027851,0.00013492,0.00015740,0.00436860,-0.0 1173591,0.00424668,0.00050593,0.00020758,-0.00026153,-0.08749214,0.085 84970,-0.04212188,0.00109724,-0.00369547,0.00218973,0.10189940,0.00056 557,0.00005863,-0.00008303,0.00047419,0.00026832,-0.00031093,0.0000633 9,0.00014530,-0.00011469,0.00012819,-0.00001171,-0.00013455,-0.0007308 5,-0.00143792,-0.00057474,-0.00000471,0.00008550,0.00018307,0.00131073 ,-0.00462426,0.00012057,0.00003574,-0.00000552,0.00051792,0.08503189,- 0.22244021,0.08905859,0.00927557,-0.01968349,0.01109903,-0.09371919,0. 23940997,-0.00009769,0.00028149,-0.00076298,0.00072627,-0.00065825,0.0 0015460,-0.00005113,-0.00021695,0.00001265,-0.00020868,-0.00006805,0.0 0024512,0.00089179,0.00181874,0.00302408,-0.00027621,-0.00016592,-0.00 048936,-0.00993176,0.02261322,-0.01064687,-0.00079229,-0.00052142,0.00 029727,-0.04228384,0.08826719,-0.09255972,0.00885696,-0.01682624,0.009 51013,0.04492742,-0.09859258,0.09999823,0.00009017,-0.00006625,-0.0000 2933,0.00001877,0.00007109,-0.00002269,0.00000408,-0.00000074,-0.00001 250,0.00001410,0.00003088,-0.00002515,0.00009247,-0.00070728,0.0012143 9,-0.00030866,0.00004658,-0.00013141,-0.02159125,-0.00565792,0.0052677 4,0.00124431,0.00036973,-0.00153284,-0.19587342,-0.01466755,-0.0206178 0,-0.00651473,-0.00088523,-0.00077251,-0.01488175,-0.00308390,-0.00166 803,0.48469575,-0.00033239,-0.00007951,-0.00012240,-0.00013454,0.00033 802,0.00011537,0.00011368,-0.00001106,-0.00017610,-0.00003247,0.000154 93,-0.00003734,0.00058603,0.00043802,0.00139147,-0.00005342,0.00004690 ,-0.00014369,-0.00681059,-0.00267118,0.00047604,0.00142236,0.00071006, -0.00046683,-0.01624280,-0.08398583,-0.00324251,-0.02631442,-0.0016636 0,-0.00225333,0.02764172,0.00574718,0.00266996,-0.01374818,0.57363697, -0.00005467,0.00040240,0.00001992,0.00002501,-0.00026473,0.00005931,-0 .00001019,-0.00002658,0.00000172,0.00000098,-0.00022034,0.00006571,0.0 0314634,0.00234471,-0.00511401,0.00162763,0.00003791,0.00021285,0.0321 3606,0.00390866,0.00174929,0.00089311,0.00050584,0.00147194,-0.0222636 3,-0.00333884,-0.08295150,-0.02087344,-0.00102128,-0.00170170,-0.01397 589,-0.00319334,-0.00162402,-0.01578639,-0.00498694,0.57921838,-0.0000 7209,-0.00001743,-0.00001163,-0.00002305,-0.00000716,-0.00004530,-0.00 002907,-0.00001213,0.00003253,0.00000061,0.00005305,0.00000950,0.00037 624,0.00046224,0.00001362,0.00008342,0.00001202,-0.00004038,0.00182647 ,-0.00117801,-0.00196823,-0.00015128,0.00036279,0.00106501,-0.00673979 ,-0.02778933,-0.02096790,-0.00642925,-0.00035452,-0.00033294,0.0013703 9,0.00053981,-0.00003720,-0.05465562,-0.03203397,-0.02479835,0.0612671 6,-0.00000722,0.00001307,-0.00001021,-0.00000028,-0.00003657,-0.000012 54,-0.00002858,0.00001285,0.00003885,0.00000196,0.00000521,0.00001623, -0.00004867,0.00010764,0.00001993,-0.00001306,-0.00001816,0.00000145,0 .00038990,0.00006917,-0.00063887,-0.00060293,-0.00009739,0.00060804,-0 .00056595,-0.00278140,-0.00171173,-0.00067566,0.00138775,0.00006713,-0 .00040132,0.00070767,0.00026182,-0.03310405,-0.20736477,-0.12368972,0. 03789315,0.22178981,-0.00000947,-0.00001927,0.00004264,-0.00002583,-0. 00000427,-0.00003527,-0.00001270,-0.00000277,0.00001702,0.00000145,0.0 0002344,-0.00001491,0.00007956,-0.00001140,-0.00000778,-0.00003565,0.0 0000891,0.00000539,0.00054936,0.00122754,0.00103621,-0.00020653,-0.000 26521,0.00034880,-0.00068663,-0.00309594,-0.00376235,-0.00091183,0.000 53778,0.00091238,-0.00018100,0.00002901,-0.00021827,-0.02586795,-0.123 50967,-0.14436722,0.02961708,0.13717902,0.15328827,-0.00003694,-0.0001 4743,-0.00001777,0.00002695,0.00005208,-0.00001087,0.00000922,0.000008 67,-0.00000373,-0.00002668,0.00008062,-0.00001360,-0.00058741,-0.00071 325,0.00162582,-0.00055831,-0.00002106,-0.00007702,-0.00645154,-0.0004 3943,-0.00240221,0.00008224,0.00013106,-0.00033860,-0.01452509,-0.0058 7040,0.02969301,0.00115626,-0.00040113,-0.00011623,0.00113825,0.000756 86,0.00021111,-0.09965987,-0.02171471,0.10416516,0.00199597,0.00186561 ,-0.00530411,0.11059013,0.00001027,-0.00000911,0.00001992,0.00000334,- 0.00000143,-0.00001420,-0.00001181,0.00001691,0.00002062,0.00000377,0. 00000311,-0.00000108,-0.00003152,-0.00007494,0.00013638,-0.00009000,0. 00002050,-0.00000388,-0.00055702,0.00020232,-0.00052860,-0.00005307,0. 00006196,0.00031962,-0.00121353,-0.00183337,0.00352046,-0.00006507,-0. 00012704,0.00025395,0.00012912,0.00018755,-0.00038696,-0.02197105,-0.0 5638327,0.04285178,0.01238056,0.00540252,-0.02273884,0.02471486,0.0560 8755,-0.00002888,-0.00000854,-0.00003639,-0.00000655,0.00001339,-0.000 00287,-0.00001051,-0.00001108,0.00000186,0.00000481,0.00002179,0.00000 674,-0.00031075,0.00030151,0.00035130,0.00001137,-0.00004369,-0.000043 83,-0.00124274,-0.00054916,0.00066793,-0.00021652,0.00019030,0.0003120 1,-0.00430563,-0.00162148,0.00603567,0.00060903,0.00016115,0.00046866, 0.00064658,-0.00011679,0.00034103,0.10624407,0.04314063,-0.25570595,0. 00782213,0.00449061,-0.01615291,-0.11460395,-0.04702176,0.27441703,-0. 00014488,0.00006500,-0.00025144,0.00007704,-0.00016442,0.00003539,-0.0 0000955,-0.00011489,0.00001215,-0.00006917,0.00003071,0.00006766,0.000 73199,0.00075341,0.00104691,0.00000336,-0.00006536,-0.00019235,0.00125 179,0.00051647,-0.00073318,-0.00020902,0.00007620,0.00008525,-0.015119 43,0.02847836,-0.01351136,0.00158144,-0.00015797,-0.00000993,-0.006282 99,-0.00147201,-0.00061718,-0.09233492,0.08904731,-0.04387174,0.001672 21,-0.00468597,0.00307455,0.00626391,-0.01310381,0.00515222,0.10311792 ,0.00002172,0.00002840,0.00003402,-0.00001958,-0.00001165,-0.00001848, -0.00001400,-0.00000573,0.00001603,0.00001284,-0.00000788,-0.00000411, 0.00000347,-0.00004105,-0.00020495,0.00003727,0.00002060,0.00001027,0. 00050004,-0.00011405,0.00054370,0.00006770,-0.00012034,0.00002299,-0.0 0240953,0.00596633,-0.00323285,0.00059563,0.00066387,-0.00007849,-0.00 185692,0.00105621,-0.00008043,0.09148965,-0.22956335,0.08856436,0.0096 1101,-0.01924852,0.01080838,0.00127687,-0.00394674,0.00097197,-0.09833 503,0.24533859,0.00001224,0.00000148,0.00002006,-0.00000472,-0.0000244 4,-0.00000901,-0.00000472,0.00000934,0.00001897,-0.00000424,-0.0000016 8,0.00000370,-0.00017183,-0.00010327,-0.00028615,-0.00001557,-0.000001 28,0.00003589,0.00018913,-0.00019053,0.00013379,-0.00004561,-0.0001256 2,0.00003935,-0.00152126,0.00316687,-0.00214603,-0.00015799,0.00021682 ,-0.00020502,-0.00078553,-0.00037839,0.00070094,-0.04518106,0.08855108 ,-0.09223790,0.00944205,-0.01726226,0.00893618,-0.01263746,0.02344626, -0.01065964,0.05001397,-0.09748010,0.09564797,0.00502299,0.00410490,0. 01279572,0.00038625,-0.00018306,-0.00013789,-0.00119441,0.00332244,0.0 0046776,0.00073560,-0.00032014,0.00069945,-0.07670228,0.01142723,-0.04 848445,0.00470527,0.00428120,0.00394478,-0.02194918,-0.00728184,-0.043 37302,-0.00583284,0.00046377,-0.00049129,0.00220621,0.00047131,-0.0024 8261,-0.00182657,0.00008172,0.00032027,-0.00039965,-0.00032209,0.00048 650,0.00038235,0.00052744,-0.00045845,0.00007740,0.00012390,0.00004201 ,0.00010487,-0.00007028,0.00021356,0.00026169,-0.00009023,-0.00010851, 0.14459620,-0.01743278,-0.02606494,-0.05080038,-0.00027474,0.00230465, 0.00099849,0.00285641,-0.01092561,-0.00233240,-0.00368933,0.00558328,0 .00083883,0.03449070,-0.04950500,0.03914114,0.00640913,0.00558541,0.00 037418,0.02257462,-0.06158005,0.01194888,-0.00728529,0.00715318,-0.004 19258,-0.01142732,0.00840035,-0.00007222,0.00677577,-0.00192191,-0.001 08238,0.00321144,0.00481358,-0.00629960,-0.00001937,-0.00272742,-0.001 93844,-0.00119782,0.00007822,0.00014412,0.00030377,0.00079397,-0.00064 476,-0.00379563,0.00019350,0.00071139,-0.08693588,0.28739926,-0.002607 68,-0.01258732,-0.01160481,0.00036684,0.00109786,0.00142363,0.00005345 ,-0.00098977,0.00044126,-0.00133750,0.00219249,0.00099764,-0.03354417, 0.01806276,-0.16278442,-0.01598069,-0.01291587,-0.04775291,-0.01969103 ,-0.02080186,-0.01696546,-0.00421029,0.00309049,-0.00106954,0.00145440 ,0.00325457,0.00213513,0.00198627,-0.00037007,0.00056547,0.00080880,0. 00103829,-0.00128251,0.00010555,-0.00090313,-0.00087730,-0.00016894,0. 00015837,0.00006314,0.00020019,0.00018568,-0.00006292,-0.00093186,0.00 004712,0.00021210,0.09682537,0.02170370,0.29394414,-0.00427347,-0.0008 1152,-0.00669311,0.00023351,0.00073112,0.00065872,0.00115474,-0.002552 12,-0.00114609,-0.00100682,0.00175183,0.00061748,0.02129114,0.00891470 ,0.03965802,0.00041539,-0.00012664,-0.00737419,0.02147758,-0.03839764, 0.01461836,-0.00356567,0.00370551,-0.00224120,-0.00768173,0.00433474,0 .00157135,0.00280918,-0.00242802,-0.00143605,0.00164591,0.00238643,-0. 00371646,0.00004266,-0.00223542,-0.00133997,-0.00095432,-0.00005030,-0 .00002387,0.00013549,0.00052769,-0.00040678,-0.00220770,0.00017614,0.0 0047668,-0.04284426,0.00195294,-0.03839883,0.04431929,0.00659467,0.002 94322,0.00258266,-0.00098636,-0.00030496,-0.00103076,0.00008905,0.0026 6989,0.00213960,0.00263001,-0.00382758,-0.00119965,-0.02590742,-0.0694 7910,-0.07477556,-0.00002288,0.00421392,0.01270946,-0.02986932,0.06134 696,-0.01381141,0.00720520,-0.00631903,0.00419211,0.01035050,-0.007754 34,0.00103494,-0.00773673,0.00060352,0.00123864,-0.00300868,-0.0046828 2,0.00587910,0.00023568,0.00264224,0.00116519,0.00108367,-0.00008441,- 0.00018258,-0.00020741,-0.00074242,0.00070039,0.00360523,-0.00023197,- 0.00061631,0.05645202,-0.16343233,-0.01317053,0.01586990,0.21377469,-0 .00622037,-0.00253854,-0.00926034,0.00014782,-0.00053535,0.00025961,0. 00087087,-0.00336068,-0.00020725,-0.00070309,0.00140048,0.00026587,0.0 2123873,-0.03451085,0.02013675,0.00204494,-0.00062238,0.00057185,0.018 31230,-0.02156074,0.00896985,-0.00181522,0.00205519,-0.00091845,-0.003 75861,0.00216784,-0.00134734,0.00233706,0.00052666,-0.00023880,0.00071 388,0.00125171,-0.00231409,-0.00034461,-0.00070742,0.00041291,-0.00013 219,0.00009944,0.00013035,-0.00012771,0.00021950,-0.00026474,-0.001157 97,0.00008062,0.00018651,-0.01874187,-0.07141616,-0.08520294,0.0237514 5,0.13186282,0.12151166,0.00621923,0.00076516,0.00686983,-0.00045238,- 0.00070836,-0.00073012,-0.00056023,0.00300953,0.00116549,0.00189474,-0 .00280548,-0.00089652,-0.02335020,-0.02287097,-0.04971407,-0.00159638, -0.00035755,0.00915764,-0.02477412,0.04319249,-0.01300179,0.00465727,- 0.00364758,0.00272021,0.00750169,-0.00608908,0.00032135,-0.00558553,-0 .00051518,0.00224534,-0.00204916,-0.00274398,0.00485071,0.00008459,0.0 0218402,0.00079449,0.00085470,0.00000924,-0.00007417,-0.00010228,-0.00 053490,0.00050344,0.00259232,-0.00021736,-0.00054429,-0.01229386,0.141 96529,0.04554553,0.08328308,-0.15553334,0.06380445,-0.10051424,-0.0029 2913,-0.00045214,-0.00286709,0.00022281,0.00032563,0.00027279,0.000178 37,-0.00115192,-0.00049378,-0.00093241,0.00139201,0.00043402,0.0129199 8,0.00743936,0.02100158,0.00085827,0.00027798,-0.00341693,0.00486316,- 0.01754214,0.00153258,-0.00141633,0.00163300,-0.00055111,-0.00379085,0 .00122011,0.00018652,0.00136407,-0.00039880,0.00032459,0.00094820,0.00 142842,-0.00184209,-0.00020552,-0.00056238,-0.00027155,-0.00017527,0.0 0008193,0.00007548,0.00015114,0.00021704,-0.00020325,-0.00097060,0.000 01272,0.00019443,0.02752420,-0.07401205,-0.00093202,-0.06060198,0.0235 1762,-0.05734018,0.05313963,0.10060235,0.00776329,0.00110375,0.0066530 7,-0.00072040,-0.00015069,-0.00082502,-0.00064848,0.00336235,0.0013311 9,0.00210232,-0.00321027,-0.00106689,-0.02471993,-0.02958755,-0.053851 67,0.00007921,-0.00154322,0.00772756,-0.02713411,0.04958349,-0.0125385 6,0.00550739,-0.00403466,0.00274039,0.00892034,-0.00487656,0.00159083, -0.00512482,0.00076799,0.00048050,-0.00220110,-0.00381246,0.00510483,0 .00044033,0.00205656,0.00032525,0.00064429,-0.00016889,-0.00019742,-0. 00003723,-0.00059335,0.00059313,0.00299724,-0.00020169,-0.00050092,-0. 00667689,0.14781713,0.05867491,0.10199100,-0.17572372,0.03501736,-0.15 352372,0.08083498,-0.12061090,-0.00445999,-0.00155458,0.00004722,-0.00 004140,-0.00005117,-0.00045220,0.00000619,0.00067942,0.00059935,-0.000 20373,0.00118478,0.00001653,-0.02716125,0.02978042,-0.03227461,0.00211 860,0.00220923,-0.00096010,-0.08141499,0.02528798,-0.04416223,0.004005 26,-0.01072229,0.00464921,0.00650396,-0.00915168,0.00015111,-0.0009485 5,0.00043379,-0.00036573,-0.00118731,-0.00153486,0.00319360,-0.0006408 4,-0.00010605,0.00152396,0.00025080,-0.00026651,-0.00008561,0.00021999 ,-0.00058015,0.00034964,0.00122719,-0.00101610,0.00054487,-0.01135350, 0.03082737,0.01227455,0.02135330,-0.02241696,0.00680461,-0.02289171,-0 .01479373,-0.03040565,0.16352543,0.01108745,0.00227879,0.01092215,-0.0 0096997,-0.00040537,-0.00123170,-0.00110037,0.00431738,0.00163741,0.00 280297,-0.00441875,-0.00127087,-0.00442834,-0.04431407,-0.04592138,-0. 00532061,0.00171099,0.00872054,-0.00023617,-0.08338734,0.04033376,0.01 532845,-0.04038222,0.01638976,0.01464869,-0.02776117,0.02201764,-0.006 21205,0.00143166,-0.00079841,-0.00514444,-0.00425002,0.00813485,0.0017 8242,0.00343926,-0.00080128,0.00088383,-0.00027520,-0.00018463,0.00033 006,-0.00048593,0.00067482,0.00270787,-0.00015881,-0.00047076,-0.01937 060,0.14637770,0.04064914,0.10349113,-0.15015057,0.06443879,-0.1317736 4,0.04755610,-0.14537889,0.01415165,0.31659609,0.00273139,-0.00011158, 0.00429910,-0.00020227,-0.00052259,-0.00049720,-0.00052262,0.00218590, 0.00091419,0.00105737,-0.00092810,-0.00015148,-0.02445348,-0.00132998, -0.03265217,0.00016385,-0.00089162,0.00501850,-0.05397966,0.05608139,- 0.12393392,0.00924290,-0.02080689,0.01106342,-0.00748179,0.03446520,-0 .02045444,-0.00400822,-0.00070206,0.00243350,0.00265542,-0.00028026,-0 .00438535,-0.00076965,0.00043996,0.00165562,0.00060212,0.00032131,-0.0 0010291,-0.00033194,-0.00034483,0.00032705,0.00208231,0.00021346,-0.00 035428,-0.00481245,0.06521867,0.02037994,0.03713716,-0.05916152,0.0262 9743,-0.05447634,-0.00558229,-0.06568569,0.13144134,-0.02205818,0.2362 1276,-0.00592851,-0.00119761,-0.00735592,0.00038146,0.00065040,0.00070 475,0.00056857,-0.00295336,-0.00111997,-0.00180907,0.00262614,0.000812 88,0.02345328,0.02335425,0.04917301,0.00178808,-0.00027399,-0.00619395 ,0.02321078,-0.03365655,0.01884593,-0.00317339,0.00735283,-0.00279312, -0.00723521,0.00458579,0.00009154,0.00461103,-0.00058358,-0.00110950,0 .00222590,0.00304322,-0.00446389,-0.00020819,-0.00176359,-0.00088003,- 0.00072088,0.00016677,0.00006134,0.00022484,0.00051262,-0.00042455,-0. 00240320,0.00016642,0.00050386,0.01591772,-0.11930928,-0.04274996,-0.1 3562730,0.14157317,-0.10702448,0.08708247,-0.01635400,0.12074690,-0.04 890745,0.00734166,-0.03607543,0.04654904,-0.00594442,-0.00042427,-0.00 602385,0.00038231,0.00032785,0.00051725,0.00048373,-0.00250099,-0.0007 9243,-0.00140641,0.00234326,0.00085980,0.01060375,0.02140969,0.0317935 0,0.00231949,0.00023460,-0.00550739,0.00466735,-0.08532390,-0.01857892 ,-0.00174214,-0.00325897,0.00392094,-0.00657053,0.00745702,-0.00163650 ,0.00328527,-0.00106912,0.00036725,0.00187306,0.00322763,-0.00426790,0 .00009100,-0.00214120,-0.00002783,-0.00051649,0.00025058,-0.00001910,- 0.00015679,0.00061082,-0.00044605,-0.00241488,0.00016988,0.00035696,0. 00579399,-0.07851377,-0.02880988,-0.03663847,0.09529748,-0.01151073,0. 08353204,-0.09158483,0.08375567,-0.04236055,-0.16771853,-0.04620597,-0 .01528132,0.30120676,-0.00836752,-0.00176201,-0.00886375,0.00071200,0. 00041124,0.00087421,0.00082362,-0.00380305,-0.00138132,-0.00234316,0.0 0340679,0.00103885,0.03013738,0.02920874,0.05866416,0.00159085,0.00137 482,-0.00886072,0.03531027,-0.04868969,0.02555280,-0.00649855,0.007014 06,-0.00159843,-0.00941640,0.00889103,-0.00012076,0.00577615,-0.000078 58,0.00017356,0.00308266,0.00429358,-0.00510571,-0.00051015,-0.0022917 3,-0.00061332,-0.00074529,0.00023202,0.00007866,0.00012716,0.00065933, -0.00059317,-0.00329062,-0.00001181,0.00046349,0.00997202,-0.15011762, -0.05123456,-0.15770367,0.17616715,-0.11400620,0.13498254,-0.03135669, 0.13503806,-0.05288986,0.00419724,-0.06038406,0.01925059,0.00225518,0. 03087819\\0.00000300,-0.00000710,0.00000228,-0.00000445,0.00000153,0.0 0000065,0.00000102,0.00000090,0.00000043,-0.00000034,0.00000049,-0.000 00068,-0.00000273,-0.00000125,-0.00000832,0.00000040,-0.00000167,-0.00 000105,-0.00000149,-0.00000254,0.00000518,-0.00000151,0.00000133,-0.00 000115,-0.00000126,-0.00000133,-0.00000268,0.00000080,0.00000007,-0.00 000074,0.00000401,-0.00000027,0.00000137,0.00000128,-0.00000105,0.0000 0119,0.00000046,-0.00000045,0.00000229,0.00000149,-0.00000040,0.000001 06,0.00000028,-0.00000118,0.00000214,0.00001544,-0.00006406,-0.0000134 1,-0.00001729,0.00007364,0.00000723,0.00000002,0.00000424,-0.00000168, -0.00001431,-0.00004800,-0.00002516,0.00001521,0.00004708,0.00003105\\ \@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 2 days 19 hours 6 minutes 47.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 03:52:18 2017.