Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343677/Gau-39679.inp" -scrdir="/scratch/7343677/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39684. 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-16ooh-avtz-14-ts042.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 -1.85827 0.31745 -1.52146 1 -1.30278 0.28989 -2.4655 1 -2.82652 -0.16885 -1.67981 1 -2.02697 1.36095 -1.24458 6 -1.08642 -0.42179 -0.43843 1 -0.94574 -1.47752 -0.70703 6 0.31702 0.12093 -0.05639 1 0.07953 -0.33212 1.19705 6 1.56097 -0.48711 -0.67482 1 2.41348 0.15053 -0.42441 1 1.4512 -0.44208 -1.77175 6 1.84821 -1.93028 -0.23663 1 1.03183 -2.61491 -0.49046 1 2.75477 -2.29633 -0.73073 1 2.00618 -1.99007 0.8459 8 -1.83199 -0.34456 0.78408 8 -0.91597 -0.82803 1.77133 1 1.07257 2.56463 1.24398 8 0.23959 1.50568 -0.06666 8 1.4588 2.08699 0.48547 Add virtual bond connecting atoms C7 and H8 Dist= 2.56D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5216 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0984 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5525 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.434 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3538 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5164 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.387 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2517 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0936 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1033 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5353 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0954 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4309 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.976 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4592 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2112 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6999 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1128 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9188 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6158 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2183 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9702 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.6387 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.4755 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.2836 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.076 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.9687 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.2643 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.0687 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.262 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.7873 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.3403 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 116.302 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.1783 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.197 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.9079 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.4545 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.3434 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.6853 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.9209 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.4553 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.8891 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.1167 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.6643 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.5977 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.9448 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.7189 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.3669 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.3832 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 99.1123 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.1665 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 61.4938 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 179.0265 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.7696 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -179.5701 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -62.0374 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.2737 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -59.066 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 58.4667 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 148.5338 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -96.6072 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 39.1226 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -86.4486 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 28.4103 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 164.1401 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 28.6082 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 143.4671 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -80.8031 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -169.1166 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 69.8995 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -43.1637 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -6.8041 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -128.4052 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 100.5379 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 169.5033 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 54.8256 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -67.8794 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -89.929 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 155.3933 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 32.6883 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 37.5409 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -77.1368 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 160.1582 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 171.0904 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 77.8747 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -51.276 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -18.1029 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.703 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.6161 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.9809 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.4904 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.5774 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.8256 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.9047 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.0084 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.4114 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.7083 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -119.0743 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 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 -1.858271 0.317451 -1.521458 2 1 0 -1.302775 0.289889 -2.465504 3 1 0 -2.826521 -0.168848 -1.679807 4 1 0 -2.026973 1.360948 -1.244578 5 6 0 -1.086425 -0.421791 -0.438433 6 1 0 -0.945743 -1.477515 -0.707027 7 6 0 0.317021 0.120927 -0.056389 8 1 0 0.079530 -0.332119 1.197049 9 6 0 1.560965 -0.487107 -0.674822 10 1 0 2.413475 0.150534 -0.424412 11 1 0 1.451204 -0.442080 -1.771752 12 6 0 1.848210 -1.930277 -0.236629 13 1 0 1.031828 -2.614912 -0.490459 14 1 0 2.754769 -2.296330 -0.730727 15 1 0 2.006179 -1.990073 0.845899 16 8 0 -1.831993 -0.344561 0.784076 17 8 0 -0.915972 -0.828025 1.771328 18 1 0 1.072573 2.564627 1.243982 19 8 0 0.239594 1.505683 -0.066656 20 8 0 1.458802 2.086986 0.485467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095700 0.000000 3 H 1.095020 1.774700 0.000000 4 H 1.092707 1.778283 1.780162 0.000000 5 C 1.521568 2.159239 2.152423 2.170866 0.000000 6 H 2.172075 2.518617 2.489224 3.084622 1.098402 7 C 2.630008 2.907941 3.549833 2.905814 1.552469 8 H 3.401073 3.963831 4.092443 3.642166 2.010546 9 C 3.613209 3.465728 4.512352 4.075933 2.658725 10 H 4.413523 4.242168 5.397738 4.674971 3.546414 11 H 3.404726 2.932826 4.287428 3.953042 2.866655 12 C 4.521180 4.452609 5.199856 5.183162 3.305804 13 H 4.244336 4.217706 4.720660 5.072713 3.049505 14 H 5.360713 5.114845 6.047953 6.041919 4.284169 15 H 5.085570 5.206995 5.749003 5.644976 3.697731 16 O 2.398841 3.352964 2.662833 2.657483 1.434003 17 O 3.611438 4.398874 3.999381 3.888652 2.253247 18 H 4.613817 4.957519 5.587787 4.153187 4.050986 19 O 2.815916 3.100247 3.848035 2.558471 2.368903 20 O 4.261687 4.423132 5.304827 3.958638 3.691305 6 7 8 9 10 6 H 0.000000 7 C 2.138439 0.000000 8 H 2.447166 1.353794 0.000000 9 C 2.695465 1.516430 2.392190 0.000000 10 H 3.743629 2.128717 2.882601 1.093647 0.000000 11 H 2.819773 2.132092 3.272210 1.103327 1.758545 12 C 2.869223 2.566021 2.781685 1.535338 2.164385 13 H 2.291585 2.860801 2.994278 2.200348 3.092087 14 H 3.790094 3.498640 3.838144 2.168313 2.489469 15 H 3.374632 2.850210 2.565949 2.183968 2.522257 16 O 2.071814 2.354001 1.955664 3.696061 4.441797 17 O 2.562219 2.400277 1.251696 3.497870 4.106589 18 H 4.921275 2.869406 3.062593 3.637776 3.226360 19 O 3.273312 1.386957 2.236087 2.467205 2.586538 20 O 4.462011 2.337233 2.874162 2.825361 2.342889 11 12 13 14 15 11 H 0.000000 12 C 2.174614 0.000000 13 H 2.557105 1.095278 0.000000 14 H 2.494245 1.095435 1.768544 0.000000 15 H 3.091339 1.095626 1.767947 1.771985 0.000000 16 O 4.161868 4.135242 3.870453 5.209838 4.176493 17 O 4.278538 3.589924 3.478875 4.678733 3.278070 18 H 4.275313 4.795621 5.462378 5.509824 4.666410 19 O 2.858169 3.797678 4.217410 4.606777 4.021677 20 O 3.389878 4.100178 4.821056 4.729917 4.129400 16 17 18 19 20 16 O 0.000000 17 O 1.430908 0.000000 18 H 4.136592 3.967681 0.000000 19 O 2.904930 3.187430 1.879625 0.000000 20 O 4.102550 3.973698 0.976042 1.459185 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 -1.858271 0.317451 -1.521458 2 1 0 -1.302775 0.289889 -2.465504 3 1 0 -2.826521 -0.168848 -1.679807 4 1 0 -2.026973 1.360948 -1.244578 5 6 0 -1.086425 -0.421791 -0.438433 6 1 0 -0.945743 -1.477515 -0.707027 7 6 0 0.317021 0.120927 -0.056389 8 1 0 0.079530 -0.332119 1.197049 9 6 0 1.560965 -0.487107 -0.674822 10 1 0 2.413475 0.150534 -0.424412 11 1 0 1.451204 -0.442080 -1.771752 12 6 0 1.848210 -1.930277 -0.236629 13 1 0 1.031828 -2.614912 -0.490459 14 1 0 2.754769 -2.296330 -0.730727 15 1 0 2.006179 -1.990073 0.845899 16 8 0 -1.831993 -0.344561 0.784076 17 8 0 -0.915972 -0.828025 1.771328 18 1 0 1.072573 2.564627 1.243982 19 8 0 0.239594 1.505683 -0.066656 20 8 0 1.458802 2.086986 0.485467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6131358 1.3080400 1.0907542 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 507.6766249877 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 = 507.6649185554 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.807837423 A.U. after 20 cycles NFock= 20 Conv=0.54D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7501 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 0.88292819D+02 **** Warning!!: The largest beta MO coefficient is 0.88326254D+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= 2.18D-01 1.02D-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= 1.08D-02 2.21D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.85D-04 4.70D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-05 5.40D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-07 4.53D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.17D-09 5.09D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.99D-11 6.58D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.24D-13 5.53D-08. 15 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 8.09D-15 5.49D-09. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.81D-15 4.50D-09. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-15 3.51D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.85D-15 3.10D-09. 5 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.88D-15 2.60D-09. 5 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.77D-15 2.56D-09. 5 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.21D-15 3.27D-09. 5 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 4.72D-15 3.82D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 5.77D-15 4.05D-09. 5 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 7.46D-15 4.01D-09. 5 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 5.55D-09. 5 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 7.66D-15 4.68D-09. 5 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-14 5.47D-09. 2 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 537 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 -- -19.35700 -19.33818 -19.31024 -19.30241 -10.38015 Alpha occ. eigenvalues -- -10.36415 -10.30950 -10.29329 -10.29158 -1.25939 Alpha occ. eigenvalues -- -1.22138 -1.05993 -0.97982 -0.90510 -0.85290 Alpha occ. eigenvalues -- -0.79344 -0.74102 -0.68122 -0.64021 -0.62262 Alpha occ. eigenvalues -- -0.59964 -0.58112 -0.55314 -0.54021 -0.53365 Alpha occ. eigenvalues -- -0.50212 -0.49360 -0.48715 -0.47731 -0.46053 Alpha occ. eigenvalues -- -0.45459 -0.44128 -0.42907 -0.41980 -0.39981 Alpha occ. eigenvalues -- -0.33695 -0.31297 Alpha virt. eigenvalues -- 0.02746 0.03031 0.03573 0.04237 0.05205 Alpha virt. eigenvalues -- 0.05441 0.05718 0.06088 0.06819 0.07076 Alpha virt. eigenvalues -- 0.08224 0.08616 0.09626 0.10566 0.10742 Alpha virt. eigenvalues -- 0.11440 0.11628 0.11966 0.12276 0.12931 Alpha virt. eigenvalues -- 0.13488 0.13888 0.14641 0.14728 0.15082 Alpha virt. eigenvalues -- 0.15381 0.15651 0.16022 0.17087 0.17386 Alpha virt. eigenvalues -- 0.18546 0.18869 0.19064 0.19274 0.20190 Alpha virt. eigenvalues -- 0.21074 0.21853 0.21969 0.22332 0.22949 Alpha virt. eigenvalues -- 0.23342 0.24056 0.24574 0.24881 0.25980 Alpha virt. eigenvalues -- 0.26117 0.26816 0.27212 0.27794 0.27964 Alpha virt. eigenvalues -- 0.28526 0.28953 0.29521 0.29693 0.29828 Alpha virt. eigenvalues -- 0.30354 0.31223 0.31906 0.32708 0.33384 Alpha virt. eigenvalues -- 0.33952 0.34202 0.34795 0.35207 0.35418 Alpha virt. eigenvalues -- 0.36320 0.36501 0.37219 0.37722 0.38005 Alpha virt. eigenvalues -- 0.38127 0.38706 0.39092 0.39524 0.39853 Alpha virt. eigenvalues -- 0.40283 0.41024 0.41310 0.41926 0.42224 Alpha virt. eigenvalues -- 0.42323 0.43111 0.43462 0.43949 0.44389 Alpha virt. eigenvalues -- 0.44799 0.45537 0.45961 0.46794 0.47849 Alpha virt. eigenvalues -- 0.48075 0.48237 0.49090 0.49277 0.49973 Alpha virt. eigenvalues -- 0.50388 0.50527 0.51811 0.51951 0.52542 Alpha virt. eigenvalues -- 0.53281 0.53598 0.54298 0.55188 0.55669 Alpha virt. eigenvalues -- 0.56422 0.56671 0.57260 0.57762 0.58316 Alpha virt. eigenvalues -- 0.58966 0.59851 0.60438 0.61322 0.62386 Alpha virt. eigenvalues -- 0.63026 0.63540 0.64930 0.65019 0.66044 Alpha virt. eigenvalues -- 0.66331 0.66726 0.67105 0.68468 0.68893 Alpha virt. eigenvalues -- 0.69987 0.70704 0.71400 0.71764 0.72450 Alpha virt. eigenvalues -- 0.72937 0.74795 0.75961 0.76326 0.76523 Alpha virt. eigenvalues -- 0.77067 0.77694 0.77835 0.78364 0.79468 Alpha virt. eigenvalues -- 0.79897 0.81014 0.81329 0.82641 0.82984 Alpha virt. eigenvalues -- 0.83076 0.83554 0.84614 0.85243 0.86062 Alpha virt. eigenvalues -- 0.86928 0.87481 0.87794 0.88232 0.89631 Alpha virt. eigenvalues -- 0.89895 0.90653 0.91040 0.91564 0.92225 Alpha virt. eigenvalues -- 0.92986 0.93184 0.93777 0.93937 0.95058 Alpha virt. eigenvalues -- 0.95505 0.96319 0.96817 0.97633 0.98230 Alpha virt. eigenvalues -- 0.98783 0.99489 1.00019 1.00704 1.01273 Alpha virt. eigenvalues -- 1.01872 1.02556 1.03173 1.03632 1.03788 Alpha virt. eigenvalues -- 1.04469 1.05909 1.06360 1.07040 1.07452 Alpha virt. eigenvalues -- 1.08313 1.09103 1.09732 1.10278 1.11284 Alpha virt. eigenvalues -- 1.11562 1.13036 1.14153 1.14641 1.15000 Alpha virt. eigenvalues -- 1.15331 1.15719 1.16943 1.17762 1.18529 Alpha virt. eigenvalues -- 1.19219 1.19263 1.20617 1.20815 1.21397 Alpha virt. eigenvalues -- 1.21972 1.22425 1.23308 1.24644 1.25326 Alpha virt. eigenvalues -- 1.26780 1.27252 1.27640 1.29196 1.29913 Alpha virt. eigenvalues -- 1.31470 1.31885 1.32572 1.33504 1.33927 Alpha virt. eigenvalues -- 1.34149 1.36338 1.37178 1.38209 1.38406 Alpha virt. eigenvalues -- 1.39002 1.40991 1.41570 1.41933 1.43118 Alpha virt. eigenvalues -- 1.43997 1.44794 1.45093 1.46584 1.47232 Alpha virt. eigenvalues -- 1.47684 1.48325 1.49052 1.49630 1.50369 Alpha virt. eigenvalues -- 1.50633 1.51213 1.52100 1.53317 1.53899 Alpha virt. eigenvalues -- 1.54969 1.55681 1.55867 1.56236 1.57416 Alpha virt. eigenvalues -- 1.58113 1.58471 1.58933 1.59726 1.60598 Alpha virt. eigenvalues -- 1.60795 1.61518 1.61750 1.62787 1.64065 Alpha virt. eigenvalues -- 1.64898 1.65751 1.66488 1.66686 1.67469 Alpha virt. eigenvalues -- 1.68533 1.69188 1.69944 1.70603 1.71449 Alpha virt. eigenvalues -- 1.72003 1.72608 1.72941 1.74036 1.75562 Alpha virt. eigenvalues -- 1.75880 1.77083 1.77920 1.79688 1.80242 Alpha virt. eigenvalues -- 1.80736 1.81064 1.81689 1.83764 1.84287 Alpha virt. eigenvalues -- 1.85596 1.86674 1.87897 1.87917 1.89148 Alpha virt. eigenvalues -- 1.90156 1.90885 1.91362 1.92817 1.93910 Alpha virt. eigenvalues -- 1.95470 1.97056 1.97443 1.98694 1.99045 Alpha virt. eigenvalues -- 2.01759 2.02236 2.03569 2.04387 2.05738 Alpha virt. eigenvalues -- 2.06875 2.08757 2.09124 2.10463 2.10696 Alpha virt. eigenvalues -- 2.11455 2.11850 2.12195 2.13495 2.14580 Alpha virt. eigenvalues -- 2.15853 2.16822 2.18932 2.19905 2.20543 Alpha virt. eigenvalues -- 2.21754 2.22783 2.23379 2.23704 2.26234 Alpha virt. eigenvalues -- 2.27346 2.27398 2.28410 2.29843 2.32685 Alpha virt. eigenvalues -- 2.32960 2.33824 2.34906 2.36355 2.37189 Alpha virt. eigenvalues -- 2.37259 2.37997 2.41676 2.42909 2.43671 Alpha virt. eigenvalues -- 2.44862 2.45836 2.47007 2.47249 2.49801 Alpha virt. eigenvalues -- 2.51765 2.53706 2.55539 2.57016 2.58532 Alpha virt. eigenvalues -- 2.61059 2.61934 2.62617 2.63926 2.66335 Alpha virt. eigenvalues -- 2.68400 2.69951 2.72183 2.72405 2.76061 Alpha virt. eigenvalues -- 2.77964 2.78977 2.80693 2.82570 2.84777 Alpha virt. eigenvalues -- 2.85905 2.87434 2.88508 2.88803 2.92048 Alpha virt. eigenvalues -- 2.93084 2.94618 2.97235 2.98129 3.02570 Alpha virt. eigenvalues -- 3.03815 3.05595 3.07083 3.11950 3.13704 Alpha virt. eigenvalues -- 3.14102 3.15374 3.16543 3.18998 3.21104 Alpha virt. eigenvalues -- 3.22587 3.23325 3.25436 3.26057 3.27646 Alpha virt. eigenvalues -- 3.29718 3.30870 3.31303 3.32827 3.35300 Alpha virt. eigenvalues -- 3.36950 3.39573 3.40114 3.40473 3.41380 Alpha virt. eigenvalues -- 3.43359 3.44394 3.45559 3.47492 3.48523 Alpha virt. eigenvalues -- 3.48612 3.50325 3.51139 3.51560 3.52827 Alpha virt. eigenvalues -- 3.53776 3.55797 3.56838 3.57567 3.58900 Alpha virt. eigenvalues -- 3.59641 3.61898 3.63323 3.63615 3.66493 Alpha virt. eigenvalues -- 3.67018 3.68174 3.69934 3.71181 3.71668 Alpha virt. eigenvalues -- 3.73218 3.74000 3.75110 3.75873 3.77290 Alpha virt. eigenvalues -- 3.78089 3.81023 3.81455 3.83587 3.84718 Alpha virt. eigenvalues -- 3.85151 3.87374 3.89188 3.90728 3.92463 Alpha virt. eigenvalues -- 3.94200 3.94438 3.94712 3.95469 3.96723 Alpha virt. eigenvalues -- 3.98904 4.00364 4.01119 4.02737 4.03854 Alpha virt. eigenvalues -- 4.05475 4.06432 4.07826 4.09526 4.10425 Alpha virt. eigenvalues -- 4.11597 4.12594 4.13772 4.16375 4.17873 Alpha virt. eigenvalues -- 4.18532 4.21495 4.22705 4.25061 4.27030 Alpha virt. eigenvalues -- 4.27857 4.28677 4.30819 4.31926 4.33633 Alpha virt. eigenvalues -- 4.34899 4.35873 4.37665 4.37818 4.39602 Alpha virt. eigenvalues -- 4.40594 4.43032 4.44069 4.45280 4.47554 Alpha virt. eigenvalues -- 4.49127 4.51398 4.52347 4.54711 4.55913 Alpha virt. eigenvalues -- 4.56308 4.58454 4.59155 4.60337 4.60394 Alpha virt. eigenvalues -- 4.61466 4.62716 4.65670 4.66821 4.67774 Alpha virt. eigenvalues -- 4.69116 4.71861 4.72302 4.74954 4.75707 Alpha virt. eigenvalues -- 4.78530 4.80545 4.83715 4.84640 4.86836 Alpha virt. eigenvalues -- 4.87336 4.87944 4.90568 4.91868 4.93994 Alpha virt. eigenvalues -- 4.94970 4.96690 4.97449 4.98933 4.99581 Alpha virt. eigenvalues -- 5.02177 5.03907 5.04577 5.07265 5.09442 Alpha virt. eigenvalues -- 5.10209 5.12386 5.13316 5.14897 5.16649 Alpha virt. eigenvalues -- 5.18758 5.19100 5.21069 5.22938 5.24392 Alpha virt. eigenvalues -- 5.27163 5.28579 5.28751 5.31802 5.33036 Alpha virt. eigenvalues -- 5.35046 5.36803 5.39668 5.40445 5.43097 Alpha virt. eigenvalues -- 5.47049 5.47952 5.51243 5.53297 5.55839 Alpha virt. eigenvalues -- 5.57747 5.61127 5.63207 5.66207 5.68875 Alpha virt. eigenvalues -- 5.72742 5.74161 5.83268 5.86351 5.89351 Alpha virt. eigenvalues -- 5.90408 5.91911 5.93192 5.95584 5.96441 Alpha virt. eigenvalues -- 5.99538 6.00743 6.02275 6.06878 6.12702 Alpha virt. eigenvalues -- 6.16543 6.20600 6.23043 6.28048 6.29096 Alpha virt. eigenvalues -- 6.33947 6.38489 6.44131 6.47833 6.49808 Alpha virt. eigenvalues -- 6.52089 6.54095 6.56401 6.59781 6.60450 Alpha virt. eigenvalues -- 6.62343 6.63604 6.64399 6.67158 6.69313 Alpha virt. eigenvalues -- 6.71218 6.73062 6.75902 6.76613 6.80886 Alpha virt. eigenvalues -- 6.82438 6.87125 6.89537 6.91158 6.92730 Alpha virt. eigenvalues -- 6.96114 6.97449 6.98256 7.00863 7.05661 Alpha virt. eigenvalues -- 7.09400 7.11415 7.13094 7.18034 7.19406 Alpha virt. eigenvalues -- 7.22403 7.29195 7.31483 7.33592 7.41373 Alpha virt. eigenvalues -- 7.46121 7.51836 7.56763 7.63703 7.68018 Alpha virt. eigenvalues -- 7.78619 7.87946 7.96254 8.13869 8.31884 Alpha virt. eigenvalues -- 8.39529 13.91915 14.77185 15.14116 15.77125 Alpha virt. eigenvalues -- 16.92664 17.41879 17.93496 18.32673 18.77277 Beta occ. eigenvalues -- -19.35387 -19.33795 -19.30950 -19.29168 -10.37327 Beta occ. eigenvalues -- -10.36427 -10.30939 -10.29321 -10.29150 -1.25395 Beta occ. eigenvalues -- -1.21014 -1.05429 -0.96180 -0.89895 -0.84864 Beta occ. eigenvalues -- -0.78497 -0.73763 -0.67560 -0.62664 -0.60892 Beta occ. eigenvalues -- -0.59244 -0.57454 -0.54666 -0.53652 -0.52828 Beta occ. eigenvalues -- -0.49429 -0.48723 -0.48477 -0.47081 -0.45653 Beta occ. eigenvalues -- -0.44814 -0.42405 -0.41736 -0.41433 -0.38529 Beta occ. eigenvalues -- -0.32203 Beta virt. eigenvalues -- -0.05435 0.02891 0.03152 0.03615 0.04384 Beta virt. eigenvalues -- 0.05297 0.05527 0.05793 0.06279 0.06882 Beta virt. eigenvalues -- 0.07280 0.08324 0.08687 0.09796 0.10785 Beta virt. eigenvalues -- 0.10954 0.11562 0.11732 0.12045 0.12348 Beta virt. eigenvalues -- 0.13122 0.13598 0.13998 0.14746 0.14817 Beta virt. eigenvalues -- 0.15161 0.15494 0.15756 0.16120 0.17202 Beta virt. eigenvalues -- 0.17522 0.18677 0.18963 0.19148 0.19703 Beta virt. eigenvalues -- 0.20491 0.21278 0.22013 0.22219 0.22525 Beta virt. eigenvalues -- 0.23101 0.23507 0.24230 0.24930 0.25162 Beta virt. eigenvalues -- 0.26084 0.26306 0.27024 0.27315 0.27905 Beta virt. eigenvalues -- 0.28313 0.28791 0.29141 0.29728 0.29968 Beta virt. eigenvalues -- 0.30214 0.30536 0.31334 0.32027 0.32792 Beta virt. eigenvalues -- 0.33554 0.34041 0.34254 0.34997 0.35315 Beta virt. eigenvalues -- 0.35686 0.36490 0.36657 0.37296 0.37849 Beta virt. eigenvalues -- 0.38096 0.38255 0.38941 0.39237 0.39714 Beta virt. eigenvalues -- 0.40075 0.40393 0.41090 0.41417 0.42031 Beta virt. eigenvalues -- 0.42331 0.42460 0.43217 0.43589 0.44070 Beta virt. eigenvalues -- 0.44509 0.44896 0.45590 0.46174 0.46877 Beta virt. eigenvalues -- 0.47976 0.48166 0.48322 0.49176 0.49344 Beta virt. eigenvalues -- 0.50138 0.50603 0.50850 0.51967 0.52018 Beta virt. eigenvalues -- 0.52601 0.53448 0.53840 0.54377 0.55250 Beta virt. eigenvalues -- 0.55770 0.56511 0.56833 0.57479 0.57832 Beta virt. eigenvalues -- 0.58504 0.59034 0.60026 0.60522 0.61421 Beta virt. eigenvalues -- 0.62495 0.63104 0.63712 0.65012 0.65092 Beta virt. eigenvalues -- 0.66192 0.66403 0.66853 0.67193 0.68626 Beta virt. eigenvalues -- 0.69001 0.70061 0.70919 0.71543 0.71851 Beta virt. eigenvalues -- 0.72555 0.73016 0.74896 0.75991 0.76389 Beta virt. eigenvalues -- 0.76632 0.77208 0.77775 0.77916 0.78409 Beta virt. eigenvalues -- 0.79515 0.80023 0.81049 0.81436 0.82706 Beta virt. eigenvalues -- 0.83053 0.83198 0.83600 0.84653 0.85314 Beta virt. eigenvalues -- 0.86123 0.87005 0.87539 0.87893 0.88339 Beta virt. eigenvalues -- 0.89692 0.89989 0.90743 0.91235 0.91787 Beta virt. eigenvalues -- 0.92342 0.93152 0.93260 0.93844 0.94046 Beta virt. eigenvalues -- 0.95151 0.95590 0.96345 0.96953 0.97686 Beta virt. eigenvalues -- 0.98305 0.98850 0.99610 1.00154 1.00844 Beta virt. eigenvalues -- 1.01389 1.02059 1.02682 1.03358 1.03703 Beta virt. eigenvalues -- 1.03988 1.04603 1.05982 1.06476 1.07170 Beta virt. eigenvalues -- 1.07508 1.08376 1.09190 1.09833 1.10389 Beta virt. eigenvalues -- 1.11353 1.11638 1.13075 1.14193 1.14747 Beta virt. eigenvalues -- 1.15102 1.15414 1.15854 1.17075 1.17797 Beta virt. eigenvalues -- 1.18630 1.19306 1.19380 1.20728 1.20910 Beta virt. eigenvalues -- 1.21472 1.22055 1.22475 1.23406 1.24703 Beta virt. eigenvalues -- 1.25370 1.26910 1.27309 1.27669 1.29246 Beta virt. eigenvalues -- 1.30034 1.31717 1.32014 1.32642 1.33565 Beta virt. eigenvalues -- 1.34013 1.34241 1.36462 1.37244 1.38288 Beta virt. eigenvalues -- 1.38476 1.39068 1.41055 1.41657 1.42205 Beta virt. eigenvalues -- 1.43241 1.44076 1.44897 1.45223 1.46705 Beta virt. eigenvalues -- 1.47342 1.47768 1.48484 1.49147 1.49731 Beta virt. eigenvalues -- 1.50467 1.50750 1.51318 1.52200 1.53475 Beta virt. eigenvalues -- 1.54025 1.55049 1.55757 1.55957 1.56333 Beta virt. eigenvalues -- 1.57561 1.58161 1.58578 1.59045 1.59852 Beta virt. eigenvalues -- 1.60737 1.60888 1.61748 1.61868 1.62947 Beta virt. eigenvalues -- 1.64145 1.65021 1.65918 1.66619 1.66773 Beta virt. eigenvalues -- 1.67598 1.68656 1.69322 1.70098 1.70825 Beta virt. eigenvalues -- 1.71571 1.72208 1.72680 1.73085 1.74205 Beta virt. eigenvalues -- 1.75750 1.75998 1.77321 1.78106 1.79897 Beta virt. eigenvalues -- 1.80416 1.80950 1.81187 1.81851 1.84021 Beta virt. eigenvalues -- 1.84383 1.85772 1.86881 1.87974 1.88097 Beta virt. eigenvalues -- 1.89421 1.90293 1.91098 1.91541 1.92925 Beta virt. eigenvalues -- 1.94006 1.95877 1.97265 1.97608 1.98866 Beta virt. eigenvalues -- 1.99148 2.01975 2.02505 2.03862 2.04538 Beta virt. eigenvalues -- 2.05993 2.07040 2.09013 2.09346 2.10589 Beta virt. eigenvalues -- 2.10793 2.11562 2.12008 2.12276 2.13633 Beta virt. eigenvalues -- 2.14803 2.16113 2.17001 2.19099 2.19977 Beta virt. eigenvalues -- 2.20724 2.21929 2.22976 2.23541 2.23912 Beta virt. eigenvalues -- 2.26456 2.27493 2.27733 2.28528 2.30110 Beta virt. eigenvalues -- 2.32865 2.33105 2.34066 2.35112 2.36625 Beta virt. eigenvalues -- 2.37416 2.37583 2.38154 2.42071 2.43110 Beta virt. eigenvalues -- 2.43935 2.45100 2.46033 2.47417 2.47631 Beta virt. eigenvalues -- 2.50108 2.52010 2.53931 2.55800 2.57282 Beta virt. eigenvalues -- 2.58957 2.61302 2.62218 2.63011 2.64181 Beta virt. eigenvalues -- 2.66606 2.68591 2.70228 2.72396 2.72602 Beta virt. eigenvalues -- 2.76355 2.78175 2.79171 2.81119 2.82750 Beta virt. eigenvalues -- 2.85066 2.86136 2.87681 2.88947 2.89105 Beta virt. eigenvalues -- 2.92414 2.93467 2.94865 2.97861 2.98551 Beta virt. eigenvalues -- 3.02769 3.04216 3.05924 3.07274 3.12330 Beta virt. eigenvalues -- 3.14030 3.14421 3.15714 3.16849 3.19213 Beta virt. eigenvalues -- 3.21306 3.22959 3.23523 3.25671 3.26308 Beta virt. eigenvalues -- 3.27988 3.29879 3.31075 3.31598 3.32974 Beta virt. eigenvalues -- 3.35576 3.37266 3.39993 3.40273 3.40843 Beta virt. eigenvalues -- 3.41710 3.43650 3.44658 3.45904 3.47704 Beta virt. eigenvalues -- 3.48736 3.48798 3.50567 3.51270 3.51854 Beta virt. eigenvalues -- 3.53142 3.54094 3.55917 3.57101 3.57728 Beta virt. eigenvalues -- 3.59490 3.59826 3.62315 3.63594 3.63829 Beta virt. eigenvalues -- 3.66807 3.67224 3.68541 3.70113 3.71261 Beta virt. eigenvalues -- 3.71835 3.73372 3.74315 3.75257 3.76009 Beta virt. eigenvalues -- 3.77695 3.78385 3.81253 3.81635 3.83858 Beta virt. eigenvalues -- 3.85064 3.85402 3.87909 3.89462 3.90911 Beta virt. eigenvalues -- 3.92759 3.94524 3.94834 3.95044 3.95854 Beta virt. eigenvalues -- 3.97001 3.99401 4.00781 4.01291 4.02929 Beta virt. eigenvalues -- 4.04068 4.05615 4.06710 4.08330 4.09663 Beta virt. eigenvalues -- 4.10659 4.12410 4.12860 4.14086 4.16595 Beta virt. eigenvalues -- 4.18296 4.18798 4.21740 4.22989 4.25313 Beta virt. eigenvalues -- 4.27314 4.28080 4.28908 4.31509 4.32460 Beta virt. eigenvalues -- 4.33838 4.35356 4.35964 4.37877 4.38084 Beta virt. eigenvalues -- 4.39829 4.41235 4.43206 4.44454 4.45458 Beta virt. eigenvalues -- 4.48091 4.49376 4.51646 4.52574 4.54935 Beta virt. eigenvalues -- 4.56084 4.56516 4.58660 4.59295 4.60507 Beta virt. eigenvalues -- 4.60692 4.61570 4.62880 4.65762 4.67092 Beta virt. eigenvalues -- 4.67914 4.69240 4.72109 4.72768 4.75171 Beta virt. eigenvalues -- 4.76049 4.78759 4.80713 4.83866 4.84909 Beta virt. eigenvalues -- 4.86976 4.87578 4.88149 4.90687 4.92026 Beta virt. eigenvalues -- 4.94145 4.95213 4.96900 4.97568 4.99060 Beta virt. eigenvalues -- 4.99774 5.02328 5.04129 5.04716 5.07508 Beta virt. eigenvalues -- 5.09543 5.10318 5.12522 5.13535 5.15197 Beta virt. eigenvalues -- 5.16931 5.18932 5.19283 5.21265 5.23045 Beta virt. eigenvalues -- 5.24494 5.27292 5.28726 5.29008 5.31979 Beta virt. eigenvalues -- 5.33280 5.35250 5.37147 5.39840 5.40632 Beta virt. eigenvalues -- 5.43245 5.47200 5.48162 5.51383 5.53371 Beta virt. eigenvalues -- 5.56229 5.57941 5.61509 5.63455 5.66438 Beta virt. eigenvalues -- 5.69092 5.72978 5.74490 5.83622 5.86587 Beta virt. eigenvalues -- 5.89511 5.90637 5.92186 5.93802 5.95713 Beta virt. eigenvalues -- 5.96533 5.99724 6.00937 6.02525 6.07118 Beta virt. eigenvalues -- 6.13129 6.16995 6.21552 6.23524 6.28493 Beta virt. eigenvalues -- 6.29429 6.34220 6.38735 6.44434 6.47900 Beta virt. eigenvalues -- 6.50311 6.52298 6.54513 6.56583 6.59980 Beta virt. eigenvalues -- 6.61152 6.63212 6.64286 6.64972 6.67619 Beta virt. eigenvalues -- 6.70595 6.71729 6.73397 6.76805 6.77717 Beta virt. eigenvalues -- 6.81370 6.82890 6.87349 6.90531 6.91406 Beta virt. eigenvalues -- 6.93098 6.96681 6.98496 6.99302 7.01230 Beta virt. eigenvalues -- 7.06744 7.10421 7.11941 7.15023 7.18956 Beta virt. eigenvalues -- 7.20464 7.23225 7.30485 7.32176 7.34603 Beta virt. eigenvalues -- 7.42229 7.46846 7.52934 7.57408 7.65192 Beta virt. eigenvalues -- 7.68798 7.79044 7.88964 7.98032 8.14038 Beta virt. eigenvalues -- 8.32127 8.40023 13.93251 14.77348 15.14314 Beta virt. eigenvalues -- 15.77452 16.92935 17.41919 17.93623 18.33064 Beta virt. eigenvalues -- 18.77622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.037415 0.366562 0.463390 0.366532 -0.133748 -0.105497 2 H 0.366562 0.363865 -0.002288 -0.020682 -0.010860 -0.005855 3 H 0.463390 -0.002288 0.395333 0.004950 -0.065435 -0.027874 4 H 0.366532 -0.020682 0.004950 0.406993 -0.004167 -0.000436 5 C -0.133748 -0.010860 -0.065435 -0.004167 6.019408 0.441880 6 H -0.105497 -0.005855 -0.027874 -0.000436 0.441880 0.514525 7 C -0.039454 0.031626 -0.017739 -0.047057 -0.445832 -0.100797 8 H 0.004742 0.003499 -0.004186 -0.005218 -0.034401 0.003647 9 C -0.039621 -0.005938 0.009936 -0.010949 -0.043312 -0.013270 10 H -0.001440 -0.001054 0.000211 -0.001182 -0.007796 -0.004599 11 H -0.000458 -0.002946 0.000481 -0.000212 -0.030898 -0.006887 12 C -0.001879 0.000079 -0.000036 0.000226 -0.065341 0.001937 13 H 0.005779 -0.000617 0.001438 0.000373 0.001186 -0.007734 14 H -0.001192 0.000183 -0.000327 0.000074 0.006481 0.006369 15 H 0.000541 -0.000094 0.000163 0.000015 0.000713 0.000092 16 O 0.055625 -0.003323 0.014062 0.019032 -0.281608 -0.074258 17 O -0.012924 0.000248 -0.000550 -0.000312 0.086052 0.054019 18 H -0.001942 -0.000276 -0.000140 -0.000769 0.009520 0.001325 19 O 0.059016 0.002934 0.005743 0.022253 0.011641 0.010655 20 O -0.011409 -0.004222 0.000256 -0.003732 0.006046 0.002662 7 8 9 10 11 12 1 C -0.039454 0.004742 -0.039621 -0.001440 -0.000458 -0.001879 2 H 0.031626 0.003499 -0.005938 -0.001054 -0.002946 0.000079 3 H -0.017739 -0.004186 0.009936 0.000211 0.000481 -0.000036 4 H -0.047057 -0.005218 -0.010949 -0.001182 -0.000212 0.000226 5 C -0.445832 -0.034401 -0.043312 -0.007796 -0.030898 -0.065341 6 H -0.100797 0.003647 -0.013270 -0.004599 -0.006887 0.001937 7 C 7.233594 0.010559 -0.511997 -0.104650 -0.113486 0.131029 8 H 0.010559 0.625996 -0.039705 -0.013006 -0.005821 -0.016063 9 C -0.511997 -0.039705 6.091733 0.482152 0.449550 -0.051309 10 H -0.104650 -0.013006 0.482152 0.486800 -0.023861 -0.076755 11 H -0.113486 -0.005821 0.449550 -0.023861 0.498170 -0.000866 12 C 0.131029 -0.016063 -0.051309 -0.076755 -0.000866 5.863806 13 H -0.049110 -0.017801 0.079341 0.016977 -0.002310 0.279723 14 H 0.025321 0.011467 -0.086386 -0.025609 -0.025334 0.475672 15 H -0.014415 -0.021390 0.013957 -0.002106 0.011847 0.374758 16 O 0.155879 0.004067 0.028443 0.002525 0.005196 0.003214 17 O -0.242720 -0.037570 0.015018 0.004335 -0.005716 -0.001174 18 H -0.024244 0.019474 -0.002825 0.002126 0.000913 -0.001428 19 O -0.489829 0.049058 0.084637 0.008829 0.022789 0.008306 20 O -0.229474 0.025928 0.068913 -0.013250 -0.016902 -0.011026 13 14 15 16 17 18 1 C 0.005779 -0.001192 0.000541 0.055625 -0.012924 -0.001942 2 H -0.000617 0.000183 -0.000094 -0.003323 0.000248 -0.000276 3 H 0.001438 -0.000327 0.000163 0.014062 -0.000550 -0.000140 4 H 0.000373 0.000074 0.000015 0.019032 -0.000312 -0.000769 5 C 0.001186 0.006481 0.000713 -0.281608 0.086052 0.009520 6 H -0.007734 0.006369 0.000092 -0.074258 0.054019 0.001325 7 C -0.049110 0.025321 -0.014415 0.155879 -0.242720 -0.024244 8 H -0.017801 0.011467 -0.021390 0.004067 -0.037570 0.019474 9 C 0.079341 -0.086386 0.013957 0.028443 0.015018 -0.002825 10 H 0.016977 -0.025609 -0.002106 0.002525 0.004335 0.002126 11 H -0.002310 -0.025334 0.011847 0.005196 -0.005716 0.000913 12 C 0.279723 0.475672 0.374758 0.003214 -0.001174 -0.001428 13 H 0.419160 -0.051033 0.018173 -0.007173 0.017932 -0.000373 14 H -0.051033 0.457167 -0.013243 -0.000058 0.000585 -0.000095 15 H 0.018173 -0.013243 0.363610 -0.001695 0.008725 -0.000255 16 O -0.007173 -0.000058 -0.001695 8.793505 -0.179233 -0.001246 17 O 0.017932 0.000585 0.008725 -0.179233 8.814486 -0.000975 18 H -0.000373 -0.000095 -0.000255 -0.001246 -0.000975 0.604437 19 O 0.006766 -0.003063 0.004600 -0.018306 0.016407 0.035318 20 O 0.000395 0.000079 -0.002303 0.000635 0.008410 0.179414 19 20 1 C 0.059016 -0.011409 2 H 0.002934 -0.004222 3 H 0.005743 0.000256 4 H 0.022253 -0.003732 5 C 0.011641 0.006046 6 H 0.010655 0.002662 7 C -0.489829 -0.229474 8 H 0.049058 0.025928 9 C 0.084637 0.068913 10 H 0.008829 -0.013250 11 H 0.022789 -0.016902 12 C 0.008306 -0.011026 13 H 0.006766 0.000395 14 H -0.003063 0.000079 15 H 0.004600 -0.002303 16 O -0.018306 0.000635 17 O 0.016407 0.008410 18 H 0.035318 0.179414 19 O 8.906144 -0.175913 20 O -0.175913 8.492326 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013561 -0.008504 0.005291 -0.001830 -0.001183 0.002494 2 H -0.008504 0.007900 -0.001698 -0.001873 0.002636 -0.003587 3 H 0.005291 -0.001698 0.001301 0.000176 -0.003155 0.000770 4 H -0.001830 -0.001873 0.000176 -0.000370 0.004104 0.001818 5 C -0.001183 0.002636 -0.003155 0.004104 -0.010577 0.000488 6 H 0.002494 -0.003587 0.000770 0.001818 0.000488 0.009508 7 C -0.010860 0.006878 -0.001584 -0.005351 -0.078485 -0.042849 8 H -0.000098 -0.001680 0.000120 -0.000167 0.004848 0.002060 9 C 0.001747 -0.000526 -0.000026 0.000499 0.027333 0.009052 10 H -0.000153 -0.000308 -0.000011 0.000117 0.005982 0.001665 11 H -0.000697 0.001051 -0.000033 -0.000191 -0.003103 -0.002200 12 C -0.000650 0.000864 -0.000049 -0.000384 -0.003359 -0.005511 13 H 0.000065 0.000378 -0.000026 -0.000120 -0.000653 -0.000803 14 H -0.000045 -0.000129 -0.000024 0.000027 0.000877 0.000512 15 H -0.000053 0.000141 0.000014 -0.000066 -0.001413 -0.001033 16 O 0.000725 -0.000146 0.000424 -0.000149 0.002892 0.000257 17 O 0.001842 -0.001270 -0.000020 0.001475 0.028505 0.012124 18 H 0.000062 0.000103 0.000010 -0.000093 -0.001468 -0.000253 19 O 0.004420 -0.001329 0.000531 0.000827 0.011545 0.004860 20 O 0.000572 -0.000992 0.000026 0.000669 0.007604 0.001454 7 8 9 10 11 12 1 C -0.010860 -0.000098 0.001747 -0.000153 -0.000697 -0.000650 2 H 0.006878 -0.001680 -0.000526 -0.000308 0.001051 0.000864 3 H -0.001584 0.000120 -0.000026 -0.000011 -0.000033 -0.000049 4 H -0.005351 -0.000167 0.000499 0.000117 -0.000191 -0.000384 5 C -0.078485 0.004848 0.027333 0.005982 -0.003103 -0.003359 6 H -0.042849 0.002060 0.009052 0.001665 -0.002200 -0.005511 7 C 1.160565 -0.066669 -0.127634 -0.018885 0.007759 0.044780 8 H -0.066669 -0.062923 0.024173 0.002897 -0.002116 -0.004797 9 C -0.127634 0.024173 0.033969 0.007943 0.003287 -0.016513 10 H -0.018885 0.002897 0.007943 0.002037 -0.002466 -0.004307 11 H 0.007759 -0.002116 0.003287 -0.002466 0.020742 0.004961 12 C 0.044780 -0.004797 -0.016513 -0.004307 0.004961 0.012823 13 H 0.006153 -0.000894 -0.002068 -0.000434 0.000737 -0.000027 14 H -0.005911 0.000533 0.005903 0.001505 -0.000964 -0.003198 15 H 0.012662 0.000042 -0.006557 -0.000833 0.000383 0.002240 16 O 0.012450 -0.002021 -0.001716 -0.000629 0.000357 0.000614 17 O -0.174686 -0.030783 0.015802 0.002351 -0.001321 -0.008470 18 H 0.007647 -0.000685 -0.001186 -0.000208 0.000087 0.000420 19 O -0.101661 0.011320 0.003114 -0.000699 0.000053 -0.002591 20 O -0.038065 0.005524 0.007598 0.002426 -0.001508 -0.001969 13 14 15 16 17 18 1 C 0.000065 -0.000045 -0.000053 0.000725 0.001842 0.000062 2 H 0.000378 -0.000129 0.000141 -0.000146 -0.001270 0.000103 3 H -0.000026 -0.000024 0.000014 0.000424 -0.000020 0.000010 4 H -0.000120 0.000027 -0.000066 -0.000149 0.001475 -0.000093 5 C -0.000653 0.000877 -0.001413 0.002892 0.028505 -0.001468 6 H -0.000803 0.000512 -0.001033 0.000257 0.012124 -0.000253 7 C 0.006153 -0.005911 0.012662 0.012450 -0.174686 0.007647 8 H -0.000894 0.000533 0.000042 -0.002021 -0.030783 -0.000685 9 C -0.002068 0.005903 -0.006557 -0.001716 0.015802 -0.001186 10 H -0.000434 0.001505 -0.000833 -0.000629 0.002351 -0.000208 11 H 0.000737 -0.000964 0.000383 0.000357 -0.001321 0.000087 12 C -0.000027 -0.003198 0.002240 0.000614 -0.008470 0.000420 13 H 0.002029 -0.001296 0.000416 -0.000154 -0.001117 0.000092 14 H -0.001296 -0.001772 -0.000127 -0.000028 0.000799 -0.000049 15 H 0.000416 -0.000127 -0.000017 0.000129 -0.002246 0.000082 16 O -0.000154 -0.000028 0.000129 0.027520 -0.020506 0.000387 17 O -0.001117 0.000799 -0.002246 -0.020506 0.563383 -0.001470 18 H 0.000092 -0.000049 0.000082 0.000387 -0.001470 0.002432 19 O -0.000332 0.000233 -0.000490 -0.005600 0.020271 0.001594 20 O -0.000402 0.000245 -0.000263 -0.001682 0.004727 -0.003655 19 20 1 C 0.004420 0.000572 2 H -0.001329 -0.000992 3 H 0.000531 0.000026 4 H 0.000827 0.000669 5 C 0.011545 0.007604 6 H 0.004860 0.001454 7 C -0.101661 -0.038065 8 H 0.011320 0.005524 9 C 0.003114 0.007598 10 H -0.000699 0.002426 11 H 0.000053 -0.001508 12 C -0.002591 -0.001969 13 H -0.000332 -0.000402 14 H 0.000233 0.000245 15 H -0.000490 -0.000263 16 O -0.005600 -0.001682 17 O 0.020271 0.004727 18 H 0.001594 -0.003655 19 O 0.164562 -0.012771 20 O -0.012771 0.027753 Mulliken charges and spin densities: 1 2 1 C -1.010037 0.006705 2 H 0.289160 -0.002088 3 H 0.222611 0.002039 4 H 0.274267 -0.000880 5 C 0.540470 -0.006582 6 H 0.310098 -0.009174 7 C 0.842795 0.586254 8 H 0.436723 -0.121316 9 C -0.518369 -0.015806 10 H 0.271354 -0.002011 11 H 0.246752 0.024820 12 C -0.912873 0.014880 13 H 0.288906 0.001546 14 H 0.222941 -0.002909 15 H 0.258304 0.003012 16 O -0.515285 0.013124 17 O -0.545042 0.409391 18 H 0.182041 0.003850 19 O -0.567986 0.097856 20 O -0.316831 -0.002711 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.223999 0.005776 5 C 0.850569 -0.015756 7 C 0.842795 0.586254 9 C -0.000262 0.007004 12 C -0.142722 0.016528 16 O -0.515285 0.013124 17 O -0.108320 0.288075 19 O -0.567986 0.097856 20 O -0.134790 0.001139 APT charges: 1 1 C -2.222824 2 H 0.530376 3 H 0.842549 4 H 0.530543 5 C 0.106332 6 H 0.662873 7 C 0.200369 8 H 0.534128 9 C -0.981958 10 H 0.657957 11 H 0.605955 12 C -2.146364 13 H 0.483814 14 H 0.895809 15 H 0.466785 16 O -0.335645 17 O -0.508451 18 H 0.712317 19 O -0.206058 20 O -0.828507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.319357 5 C 0.769205 7 C 0.200369 9 C 0.281955 12 C -0.299956 16 O -0.335645 17 O 0.025676 19 O -0.206058 20 O -0.116190 Electronic spatial extent (au): = 1307.6553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9267 Y= 0.4275 Z= -2.1507 Tot= 2.9190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6469 YY= -52.6547 ZZ= -55.3167 XY= -1.9977 XZ= 5.9327 YZ= 6.5191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7741 YY= 2.2180 ZZ= -0.4439 XY= -1.9977 XZ= 5.9327 YZ= 6.5191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1285 YYY= 22.1281 ZZZ= 3.3680 XYY= 1.1549 XXY= 0.8522 XXZ= -5.2660 XZZ= 6.5347 YZZ= 13.0100 YYZ= 13.4054 XYZ= 2.0663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -742.0944 YYYY= -502.5803 ZZZZ= -365.6296 XXXY= 8.0983 XXXZ= 6.4713 YYYX= 24.0846 YYYZ= 41.3057 ZZZX= 7.1048 ZZZY= 14.7234 XXYY= -213.9174 XXZZ= -183.7912 YYZZ= -135.0885 XXYZ= 8.0236 YYXZ= 13.1831 ZZXY= 8.8908 N-N= 5.076649185554D+02 E-N=-2.181985457775D+03 KE= 4.946224010423D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.208 6.531 92.464 -1.766 -4.364 97.336 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00163 1.83393 0.65439 0.61173 2 H(1) 0.00007 0.32157 0.11475 0.10727 3 H(1) 0.00079 3.55236 1.26757 1.18494 4 H(1) -0.00019 -0.83560 -0.29816 -0.27873 5 C(13) -0.01540 -17.31150 -6.17717 -5.77449 6 H(1) 0.00040 1.80280 0.64328 0.60135 7 C(13) 0.06073 68.27636 24.36270 22.77454 8 H(1) -0.01769 -79.08787 -28.22052 -26.38087 9 C(13) 0.00391 4.39357 1.56773 1.46554 10 H(1) 0.00151 6.74059 2.40521 2.24842 11 H(1) 0.01534 68.55039 24.46048 22.86595 12 C(13) 0.00564 6.34314 2.26339 2.11584 13 H(1) -0.00012 -0.53672 -0.19151 -0.17903 14 H(1) -0.00035 -1.58535 -0.56569 -0.52881 15 H(1) -0.00010 -0.43424 -0.15495 -0.14485 16 O(17) 0.04051 -24.55676 -8.76246 -8.19126 17 O(17) 0.03793 -22.99049 -8.20358 -7.66880 18 H(1) 0.00089 3.96440 1.41460 1.32238 19 O(17) 0.02255 -13.66764 -4.87695 -4.55903 20 O(17) 0.02720 -16.48709 -5.88300 -5.49950 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004850 -0.005243 0.000393 2 Atom -0.000947 -0.003731 0.004678 3 Atom 0.001778 -0.002081 0.000303 4 Atom 0.002370 -0.001361 -0.001009 5 Atom 0.025949 -0.022522 -0.003427 6 Atom -0.002748 0.001087 0.001661 7 Atom -0.317007 -0.303466 0.620474 8 Atom -0.002543 -0.060189 0.062732 9 Atom 0.001833 -0.015347 0.013514 10 Atom 0.012636 -0.007189 -0.005447 11 Atom -0.000381 -0.005745 0.006126 12 Atom -0.000716 0.006394 -0.005679 13 Atom -0.002917 0.005268 -0.002352 14 Atom 0.000979 0.000712 -0.001691 15 Atom 0.002023 0.001827 -0.003850 16 Atom -0.058589 0.132871 -0.074282 17 Atom 0.738537 -0.187997 -0.550539 18 Atom -0.002246 0.003684 -0.001438 19 Atom -0.166046 -0.213319 0.379365 20 Atom -0.018552 -0.028490 0.047042 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005295 0.009793 -0.004290 2 Atom -0.000028 0.003965 -0.000958 3 Atom 0.000705 0.003114 -0.000379 4 Atom -0.002686 0.004006 -0.002356 5 Atom 0.008062 -0.014642 -0.007957 6 Atom 0.007115 0.002692 0.006421 7 Atom -0.009767 0.077522 -0.167914 8 Atom 0.058892 -0.100893 -0.081501 9 Atom -0.012276 -0.028341 0.012972 10 Atom 0.001581 -0.004710 -0.000534 11 Atom -0.003522 -0.004111 0.001914 12 Atom -0.007560 -0.002477 0.001354 13 Atom -0.002637 -0.001879 0.002672 14 Atom -0.003446 -0.001275 0.000851 15 Atom -0.006393 0.000352 -0.001748 16 Atom 0.126233 0.007141 0.108683 17 Atom 1.094152 -0.759108 -0.521134 18 Atom 0.003582 0.002543 0.004903 19 Atom 0.123433 -0.307660 -0.272184 20 Atom -0.013919 0.050456 0.018449 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -1.014 -0.362 -0.338 0.0295 0.8944 0.4463 1 C(13) Bbb -0.0074 -0.994 -0.355 -0.331 0.6717 0.3129 -0.6715 Bcc 0.0150 2.008 0.716 0.670 0.7402 -0.3196 0.5916 Baa -0.0040 -2.121 -0.757 -0.708 -0.3111 0.9185 0.2442 2 H(1) Bbb -0.0028 -1.505 -0.537 -0.502 0.8347 0.3869 -0.3918 Bcc 0.0068 3.627 1.294 1.210 0.4544 -0.0819 0.8870 Baa -0.0029 -1.527 -0.545 -0.509 -0.4721 0.6911 0.5472 3 H(1) Bbb -0.0014 -0.744 -0.265 -0.248 0.3972 0.7210 -0.5678 Bcc 0.0043 2.271 0.810 0.758 0.7870 0.0507 0.6149 Baa -0.0039 -2.067 -0.738 -0.689 -0.3715 0.3919 0.8417 4 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 0.5466 0.8251 -0.1429 Bcc 0.0066 3.525 1.258 1.176 0.7505 -0.4070 0.5207 Baa -0.0256 -3.431 -1.224 -1.144 -0.0637 0.9518 0.2999 5 C(13) Bbb -0.0084 -1.126 -0.402 -0.376 0.4284 -0.2454 0.8697 Bcc 0.0340 4.558 1.626 1.520 0.9014 0.1839 -0.3921 Baa -0.0086 -4.603 -1.643 -1.536 0.7041 -0.6704 0.2342 6 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 -0.5462 -0.3005 0.7819 Bcc 0.0113 6.038 2.154 2.014 0.4538 0.6784 0.5778 Baa -0.3343 -44.866 -16.009 -14.966 -0.3243 0.9268 0.1893 7 C(13) Bbb -0.3220 -43.203 -15.416 -14.411 0.9426 0.3336 -0.0181 Bcc 0.6563 88.069 31.425 29.377 0.0799 -0.1726 0.9817 Baa -0.1026 -54.717 -19.524 -18.252 -0.2193 0.9215 0.3205 8 H(1) Bbb -0.0759 -40.519 -14.458 -13.516 0.8114 -0.0102 0.5844 Bcc 0.1785 95.236 33.983 31.767 -0.5418 -0.3882 0.7455 Baa -0.0223 -2.998 -1.070 -1.000 0.7081 0.6218 0.3347 9 C(13) Bbb -0.0198 -2.655 -0.947 -0.886 -0.3589 0.7250 -0.5878 Bcc 0.0421 5.654 2.017 1.886 -0.6082 0.2961 0.7365 Baa -0.0073 -3.920 -1.399 -1.308 -0.0303 0.9793 0.2002 10 H(1) Bbb -0.0066 -3.507 -1.252 -1.170 0.2484 -0.1866 0.9505 Bcc 0.0139 7.427 2.650 2.477 0.9682 0.0785 -0.2376 Baa -0.0075 -3.997 -1.426 -1.333 0.4483 0.8938 0.0097 11 H(1) Bbb -0.0014 -0.733 -0.262 -0.245 0.7628 -0.3883 0.5171 Bcc 0.0089 4.730 1.688 1.578 -0.4660 0.2244 0.8559 Baa -0.0072 -0.960 -0.342 -0.320 0.5932 0.2547 0.7637 12 C(13) Bbb -0.0044 -0.590 -0.211 -0.197 -0.5971 -0.4972 0.6295 Bcc 0.0115 1.550 0.553 0.517 -0.5401 0.8294 0.1428 Baa -0.0045 -2.425 -0.865 -0.809 0.7832 0.0415 0.6204 13 H(1) Bbb -0.0025 -1.348 -0.481 -0.450 -0.5462 -0.4310 0.7183 Bcc 0.0071 3.773 1.346 1.258 -0.2972 0.9014 0.3149 Baa -0.0027 -1.445 -0.516 -0.482 0.7001 0.6149 0.3629 14 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 -0.1000 -0.4188 0.9026 Bcc 0.0047 2.483 0.886 0.828 0.7070 -0.6682 -0.2318 Baa -0.0053 -2.809 -1.002 -0.937 0.4994 0.6035 0.6216 15 H(1) Bbb -0.0032 -1.725 -0.615 -0.575 -0.5092 -0.3760 0.7741 Bcc 0.0085 4.533 1.618 1.512 -0.7009 0.7032 -0.1195 Baa -0.1551 11.224 4.005 3.744 0.6074 -0.4994 0.6178 16 O(17) Bbb -0.0743 5.375 1.918 1.793 -0.6937 0.0456 0.7188 Bcc 0.2294 -16.599 -5.923 -5.537 0.3871 0.8652 0.3187 Baa -0.9248 66.918 23.878 22.321 -0.2301 0.7662 0.6000 17 O(17) Bbb -0.8961 64.840 23.137 21.628 0.5872 -0.3823 0.7134 Bcc 1.8209 -131.758 -47.015 -43.950 0.7760 0.5165 -0.3619 Baa -0.0046 -2.440 -0.871 -0.814 -0.4511 -0.3028 0.8395 18 H(1) Bbb -0.0039 -2.069 -0.738 -0.690 0.8079 -0.5383 0.2399 Bcc 0.0085 4.509 1.609 1.504 0.3793 0.7865 0.4875 Baa -0.3200 23.154 8.262 7.723 -0.1868 0.9405 0.2839 19 O(17) Bbb -0.3044 22.028 7.860 7.348 0.9031 0.0506 0.4265 Bcc 0.6244 -45.181 -16.122 -15.071 -0.3867 -0.3360 0.8588 Baa -0.0602 4.356 1.554 1.453 0.7079 0.5607 -0.4295 20 O(17) Bbb -0.0151 1.096 0.391 0.366 -0.5358 0.8225 0.1907 Bcc 0.0753 -5.451 -1.945 -1.818 0.4602 0.0951 0.8827 --------------------------------------------------------------------------------- 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 0.001207530 -0.000471544 0.000285389 2 1 -0.001515175 -0.000107621 0.003629381 3 1 0.003824836 0.001456736 0.000988479 4 1 0.000859514 -0.003575957 -0.000460441 5 6 -0.002168318 0.000682234 0.007802341 6 1 -0.000119802 0.002881228 0.000487899 7 6 -0.002055772 0.007272804 -0.005449123 8 1 -0.008928557 -0.005282164 0.005813047 9 6 0.000042987 -0.000715387 0.000472319 10 1 -0.003122250 -0.002321808 -0.000558732 11 1 -0.000549208 -0.000040333 0.004492194 12 6 -0.000384275 0.000849649 0.000027472 13 1 0.002436032 0.002898976 0.000797491 14 1 -0.003526330 0.001687576 0.001751642 15 1 -0.000936187 0.000782764 -0.003837019 16 8 0.014614706 -0.005011308 0.001093520 17 8 0.000484657 0.009989597 -0.017222350 18 1 0.004489905 -0.006391029 -0.009097895 19 8 0.014226395 -0.002763392 0.006611600 20 8 -0.018880687 -0.001821021 0.002372789 ------------------------------------------------------------------- Cartesian Forces: Max 0.018880687 RMS 0.005534870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017840792 RMS 0.003759719 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09287 0.00079 0.00185 0.00237 0.00286 Eigenvalues --- 0.00405 0.00987 0.01192 0.02533 0.02750 Eigenvalues --- 0.03339 0.03453 0.03778 0.04340 0.04429 Eigenvalues --- 0.04451 0.04554 0.04845 0.06270 0.07100 Eigenvalues --- 0.07136 0.09291 0.10927 0.11300 0.12034 Eigenvalues --- 0.12276 0.12709 0.14358 0.14755 0.15262 Eigenvalues --- 0.16030 0.16433 0.17051 0.20298 0.20426 Eigenvalues --- 0.22795 0.25086 0.26225 0.26711 0.27994 Eigenvalues --- 0.29153 0.30087 0.31046 0.32126 0.32855 Eigenvalues --- 0.32949 0.33127 0.33157 0.33484 0.33727 Eigenvalues --- 0.33774 0.34116 0.42993 0.48275 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.73805 0.59954 0.14877 -0.10764 0.07697 D27 D35 A33 D26 D34 1 0.06367 0.06030 0.05978 0.05969 -0.05911 RFO step: Lambda0=6.225988043D-04 Lambda=-4.78145527D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03539284 RMS(Int)= 0.00150858 Iteration 2 RMS(Cart)= 0.00142079 RMS(Int)= 0.00003830 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00003825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07057 -0.00389 0.00000 -0.01140 -0.01140 2.05917 R2 2.06929 -0.00417 0.00000 -0.01195 -0.01195 2.05734 R3 2.06492 -0.00366 0.00000 -0.01038 -0.01038 2.05454 R4 2.87535 -0.00670 0.00000 -0.02001 -0.02001 2.85534 R5 2.07568 -0.00290 0.00000 -0.00806 -0.00806 2.06762 R6 2.93374 -0.00889 0.00000 -0.02215 -0.02208 2.91166 R7 2.70987 -0.01059 0.00000 -0.03207 -0.03208 2.67780 R8 2.55830 -0.00151 0.00000 -0.07050 -0.07044 2.48786 R9 2.86564 -0.00749 0.00000 -0.01833 -0.01833 2.84731 R10 2.62097 -0.01095 0.00000 -0.01614 -0.01614 2.60483 R11 2.36536 -0.01246 0.00000 0.03010 0.03007 2.39544 R12 2.06669 -0.00392 0.00000 -0.01127 -0.01127 2.05542 R13 2.08499 -0.00441 0.00000 -0.01311 -0.01311 2.07187 R14 2.90137 -0.00666 0.00000 -0.02065 -0.02065 2.88072 R15 2.06978 -0.00381 0.00000 -0.01115 -0.01115 2.05862 R16 2.07007 -0.00427 0.00000 -0.01250 -0.01250 2.05757 R17 2.07043 -0.00397 0.00000 -0.01124 -0.01124 2.05919 R18 2.70402 -0.01365 0.00000 -0.07062 -0.07072 2.63330 R19 1.84445 -0.01197 0.00000 -0.02462 -0.02462 1.81984 R20 2.75746 -0.01784 0.00000 -0.07423 -0.07423 2.68323 A1 1.88864 0.00060 0.00000 0.00217 0.00217 1.89081 A2 1.89717 0.00055 0.00000 0.00095 0.00093 1.89810 A3 1.92183 -0.00058 0.00000 -0.00490 -0.00491 1.91692 A4 1.90099 0.00060 0.00000 0.00268 0.00268 1.90367 A5 1.91316 -0.00056 0.00000 0.00193 0.00193 1.91509 A6 1.94112 -0.00056 0.00000 -0.00262 -0.00263 1.93850 A7 1.93680 0.00028 0.00000 -0.00196 -0.00201 1.93479 A8 2.05318 -0.00157 0.00000 -0.01031 -0.01030 2.04288 A9 1.89325 0.00088 0.00000 0.01261 0.01252 1.90577 A10 1.85500 0.00052 0.00000 0.00250 0.00248 1.85748 A11 1.90373 -0.00011 0.00000 0.00478 0.00479 1.90852 A12 1.81460 0.00003 0.00000 -0.00708 -0.00700 1.80760 A13 1.52305 -0.00122 0.00000 0.00691 0.00692 1.52997 A14 2.09559 -0.00060 0.00000 -0.01355 -0.01356 2.08203 A15 1.87207 0.00095 0.00000 0.00575 0.00569 1.87777 A16 1.96851 0.00040 0.00000 -0.00668 -0.00674 1.96177 A17 1.90835 0.00004 0.00000 0.00732 0.00732 1.91566 A18 2.02985 0.00015 0.00000 0.00246 0.00249 2.03235 A19 2.34185 -0.00241 0.00000 -0.01976 -0.01972 2.32213 A20 1.88839 0.00095 0.00000 0.00444 0.00444 1.89283 A21 1.88335 0.00021 0.00000 -0.00231 -0.00231 1.88104 A22 1.99761 -0.00283 0.00000 -0.01310 -0.01310 1.98450 A23 1.85604 -0.00015 0.00000 0.00421 0.00419 1.86023 A24 1.91437 0.00083 0.00000 0.00248 0.00248 1.91685 A25 1.91848 0.00114 0.00000 0.00541 0.00536 1.92385 A26 1.96272 -0.00074 0.00000 -0.00295 -0.00296 1.95975 A27 1.91793 -0.00008 0.00000 0.00442 0.00442 1.92235 A28 1.93935 -0.00070 0.00000 -0.00509 -0.00510 1.93426 A29 1.87910 0.00052 0.00000 0.00165 0.00165 1.88074 A30 1.87793 0.00055 0.00000 -0.00056 -0.00058 1.87735 A31 1.88399 0.00055 0.00000 0.00287 0.00287 1.88687 A32 1.81024 0.00075 0.00000 0.00112 0.00103 1.81127 A33 1.62956 0.00249 0.00000 0.00622 0.00605 1.63561 A34 1.92655 -0.00315 0.00000 0.00178 0.00178 1.92833 A35 1.72984 -0.00064 0.00000 0.02241 0.02241 1.75224 D1 -1.06756 0.00024 0.00000 -0.00094 -0.00094 -1.06850 D2 1.07327 -0.00004 0.00000 -0.00734 -0.00732 1.06595 D3 3.12460 -0.00036 0.00000 -0.01362 -0.01363 3.11097 D4 1.00827 0.00027 0.00000 -0.00008 -0.00009 1.00818 D5 -3.13409 0.00000 0.00000 -0.00648 -0.00646 -3.14055 D6 -1.08276 -0.00032 0.00000 -0.01276 -0.01278 -1.09554 D7 3.11146 0.00029 0.00000 0.00285 0.00285 3.11431 D8 -1.03090 0.00002 0.00000 -0.00355 -0.00353 -1.03443 D9 1.02044 -0.00030 0.00000 -0.00982 -0.00985 1.01059 D10 2.59240 0.00023 0.00000 0.01639 0.01647 2.60887 D11 -1.68611 -0.00018 0.00000 0.00987 0.00989 -1.67623 D12 0.68282 0.00051 0.00000 0.00621 0.00622 0.68903 D13 -1.50881 -0.00009 0.00000 0.00841 0.00847 -1.50034 D14 0.49585 -0.00050 0.00000 0.00190 0.00189 0.49774 D15 2.86478 0.00020 0.00000 -0.00176 -0.00178 2.86301 D16 0.49931 0.00002 0.00000 0.01169 0.01177 0.51108 D17 2.50397 -0.00039 0.00000 0.00517 0.00519 2.50916 D18 -1.41028 0.00030 0.00000 0.00152 0.00152 -1.40876 D19 -2.95164 0.00065 0.00000 -0.00723 -0.00717 -2.95881 D20 1.21998 -0.00016 0.00000 -0.01532 -0.01533 1.20465 D21 -0.75335 -0.00072 0.00000 -0.01676 -0.01675 -0.77010 D22 -0.11875 -0.00052 0.00000 -0.01247 -0.01245 -0.13120 D23 -2.24109 0.00063 0.00000 0.00063 0.00066 -2.24043 D24 1.75472 0.00005 0.00000 -0.00349 -0.00343 1.75129 D25 2.95839 0.00112 0.00000 0.00130 0.00126 2.95965 D26 0.95689 0.00071 0.00000 -0.00469 -0.00471 0.95217 D27 -1.18472 0.00098 0.00000 -0.00109 -0.00114 -1.18586 D28 -1.56956 -0.00049 0.00000 -0.00162 -0.00158 -1.57113 D29 2.71212 -0.00091 0.00000 -0.00760 -0.00755 2.70458 D30 0.57052 -0.00063 0.00000 -0.00400 -0.00398 0.56654 D31 0.65521 0.00009 0.00000 0.00483 0.00483 0.66004 D32 -1.34629 -0.00033 0.00000 -0.00115 -0.00114 -1.34743 D33 2.79529 -0.00005 0.00000 0.00245 0.00243 2.79772 D34 2.98609 -0.00036 0.00000 -0.00073 -0.00069 2.98540 D35 1.35917 0.00063 0.00000 -0.01295 -0.01299 1.34618 D36 -0.89493 -0.00010 0.00000 -0.01242 -0.01242 -0.90736 D37 -0.31596 0.00028 0.00000 0.00194 0.00194 -0.31402 D38 1.04201 -0.00037 0.00000 -0.00238 -0.00238 1.03964 D39 3.13489 -0.00026 0.00000 0.00080 0.00079 3.13568 D40 -1.06432 -0.00007 0.00000 0.00401 0.00399 -1.06033 D41 -3.11525 -0.00049 0.00000 -0.00392 -0.00392 -3.11916 D42 -1.02237 -0.00038 0.00000 -0.00074 -0.00075 -1.02312 D43 1.06161 -0.00019 0.00000 0.00247 0.00245 1.06406 D44 -1.08044 0.00048 0.00000 0.00578 0.00580 -1.07464 D45 1.01244 0.00059 0.00000 0.00895 0.00897 1.02141 D46 3.09641 0.00078 0.00000 0.01216 0.01217 3.10858 D47 0.60577 0.00104 0.00000 0.01138 0.01127 0.61705 D48 -2.07824 0.00094 0.00000 0.12963 0.12963 -1.94860 Item Value Threshold Converged? Maximum Force 0.017841 0.000450 NO RMS Force 0.003760 0.000300 NO Maximum Displacement 0.200403 0.001800 NO RMS Displacement 0.035271 0.001200 NO Predicted change in Energy=-2.163594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831430 0.303851 -1.513656 2 1 0 -1.265733 0.273935 -2.444497 3 1 0 -2.790574 -0.183641 -1.679964 4 1 0 -2.003170 1.342540 -1.242234 5 6 0 -1.071487 -0.422619 -0.428395 6 1 0 -0.924684 -1.474139 -0.692757 7 6 0 0.317165 0.130692 -0.054880 8 1 0 0.106280 -0.313974 1.166193 9 6 0 1.545479 -0.475507 -0.682573 10 1 0 2.399530 0.155518 -0.447070 11 1 0 1.418780 -0.437219 -1.770942 12 6 0 1.820372 -1.906238 -0.233940 13 1 0 0.997178 -2.579049 -0.471469 14 1 0 2.713797 -2.288158 -0.725328 15 1 0 1.980963 -1.950466 0.842929 16 8 0 -1.799283 -0.340656 0.784687 17 8 0 -0.905036 -0.817538 1.741085 18 1 0 1.076724 2.458578 1.279651 19 8 0 0.235263 1.506584 -0.070409 20 8 0 1.419343 2.080912 0.462717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 H 1.088698 1.766077 0.000000 4 H 1.087217 1.769510 1.772242 0.000000 5 C 1.510981 2.141866 2.139812 2.155494 0.000000 6 H 2.158080 2.498134 2.474168 3.065736 1.094136 7 C 2.602781 2.869905 3.521043 2.874429 1.540786 8 H 3.364226 3.907064 4.063172 3.604767 1.985359 9 C 3.563932 3.401317 4.458849 4.026341 2.629813 10 H 4.365848 4.175870 5.345300 4.628723 3.518885 11 H 3.343538 2.857627 4.217967 3.893176 2.829148 12 C 4.456211 4.377644 5.130219 5.117684 3.256039 13 H 4.171125 4.141634 4.641714 4.997502 2.988549 14 H 5.291413 5.035526 5.969792 5.974858 4.230458 15 H 5.016949 5.127979 5.679281 5.573609 3.642531 16 O 2.387216 3.330169 2.661168 2.642561 1.417029 17 O 3.564977 4.340567 3.957355 3.843440 2.211405 18 H 4.571955 4.912133 5.540455 4.134150 3.979136 19 O 2.792981 3.067361 3.821415 2.531929 2.357450 20 O 4.198990 4.350482 5.238576 3.894309 3.642249 6 7 8 9 10 6 H 0.000000 7 C 2.127101 0.000000 8 H 2.421687 1.316518 0.000000 9 C 2.664409 1.506729 2.348473 0.000000 10 H 3.710329 2.119121 2.842893 1.087684 0.000000 11 H 2.780200 2.116825 3.219412 1.096387 1.750955 12 C 2.816479 2.537869 2.726498 1.524411 2.152135 13 H 2.227857 2.824653 2.933633 2.184054 3.073279 14 H 3.728569 3.470473 3.778147 2.156965 2.479463 15 H 3.320844 2.811673 2.509391 2.166174 2.504888 16 O 2.057316 2.325165 1.943561 3.654924 4.403799 17 O 2.520933 2.370318 1.267610 3.463543 4.081056 18 H 4.833455 2.788719 2.939674 3.560745 3.167881 19 O 3.258451 1.378414 2.204598 2.453588 2.579013 20 O 4.412252 2.299143 2.820371 2.804082 2.344275 11 12 13 14 15 11 H 0.000000 12 C 2.163716 0.000000 13 H 2.540436 1.089377 0.000000 14 H 2.489247 1.088821 1.759500 0.000000 15 H 3.072180 1.089676 1.758008 1.763664 0.000000 16 O 4.110535 4.073150 3.795857 5.142061 4.109153 17 O 4.228369 3.537491 3.408334 4.619726 3.227878 18 H 4.220042 4.679272 5.333895 5.406611 4.521951 19 O 2.840932 3.766519 4.175375 4.579532 3.979051 20 O 3.366039 4.067373 4.771390 4.709122 4.088029 16 17 18 19 20 16 O 0.000000 17 O 1.393482 0.000000 18 H 4.043775 3.856583 0.000000 19 O 2.877996 3.159641 1.853918 0.000000 20 O 4.040694 3.929118 0.963016 1.419902 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 -1.823044 0.315096 -1.516346 2 1 0 -1.253752 0.282510 -2.444903 3 1 0 -2.784771 -0.165691 -1.687194 4 1 0 -1.988872 1.354586 -1.244312 5 6 0 -1.072483 -0.417842 -0.428908 6 1 0 -0.931707 -1.470003 -0.694002 7 6 0 0.318335 0.125600 -0.049015 8 1 0 0.099447 -0.319144 1.170620 9 6 0 1.545086 -0.488113 -0.672448 10 1 0 2.402410 0.136828 -0.432654 11 1 0 1.423111 -0.447619 -1.761277 12 6 0 1.808463 -1.921226 -0.224510 13 1 0 0.981721 -2.588159 -0.466257 14 1 0 2.701292 -2.308570 -0.712723 15 1 0 1.964337 -1.967875 0.852950 16 8 0 -1.804674 -0.332464 0.781289 17 8 0 -0.917597 -0.816569 1.740732 18 1 0 1.088133 2.446638 1.291562 19 8 0 0.245797 1.502032 -0.063135 20 8 0 1.431536 2.067677 0.475558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6429185 1.3448966 1.1181703 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 513.6734967122 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 = 513.6615914555 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000432 0.001483 0.001981 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.809883935 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000074397 -0.000007867 -0.000108580 2 1 0.000038574 0.000043747 0.000021959 3 1 -0.000009478 -0.000027667 -0.000053773 4 1 -0.000002947 -0.000001496 0.000015377 5 6 0.000261986 -0.000041742 -0.000813627 6 1 -0.000034721 0.000031572 0.000072630 7 6 -0.000023385 -0.000136831 0.000317320 8 1 0.000337657 0.000035498 -0.000222179 9 6 0.000062629 0.000079553 -0.000341397 10 1 -0.000002785 0.000008298 0.000014448 11 1 -0.000013120 -0.000044608 -0.000031656 12 6 0.000081889 -0.000057326 0.000006176 13 1 -0.000011370 -0.000010135 0.000009384 14 1 0.000025911 -0.000014214 0.000013241 15 1 -0.000040299 -0.000009088 0.000022187 16 8 -0.000497882 0.000353470 0.000084537 17 8 -0.000248202 -0.000642932 0.001305069 18 1 0.000064860 -0.000004995 0.000620358 19 8 -0.001443717 -0.000566884 -0.001369639 20 8 0.001528795 0.001013647 0.000438165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528795 RMS 0.000446823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132973 RMS 0.000280137 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.09466 0.00050 0.00084 0.00186 0.00239 Eigenvalues --- 0.00400 0.00989 0.01191 0.02535 0.02746 Eigenvalues --- 0.03339 0.03456 0.03777 0.04340 0.04429 Eigenvalues --- 0.04450 0.04554 0.04845 0.06271 0.07100 Eigenvalues --- 0.07135 0.09289 0.10928 0.11329 0.12035 Eigenvalues --- 0.12277 0.12715 0.14359 0.14757 0.15269 Eigenvalues --- 0.16030 0.16433 0.17362 0.20334 0.20462 Eigenvalues --- 0.22794 0.25135 0.26477 0.26955 0.28112 Eigenvalues --- 0.29280 0.30197 0.31045 0.32102 0.32864 Eigenvalues --- 0.32951 0.33138 0.33158 0.33498 0.33727 Eigenvalues --- 0.33836 0.34121 0.43359 0.48357 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.73777 0.59662 0.15033 -0.10899 0.07579 A33 D27 D35 D26 D34 1 0.06460 0.06455 0.06322 0.06091 -0.05820 RFO step: Lambda0=8.698370968D-07 Lambda=-4.41882488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05525337 RMS(Int)= 0.03906619 Iteration 2 RMS(Cart)= 0.03248108 RMS(Int)= 0.01966324 Iteration 3 RMS(Cart)= 0.03280679 RMS(Int)= 0.00331426 Iteration 4 RMS(Cart)= 0.00300251 RMS(Int)= 0.00007930 Iteration 5 RMS(Cart)= 0.00001217 RMS(Int)= 0.00007899 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 -0.00007 -0.00007 2.05911 R2 2.05734 0.00003 0.00000 -0.00036 -0.00036 2.05698 R3 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R4 2.85534 0.00011 0.00000 0.00018 0.00018 2.85552 R5 2.06762 -0.00005 0.00000 -0.00042 -0.00042 2.06720 R6 2.91166 0.00011 0.00000 -0.00350 -0.00353 2.90813 R7 2.67780 0.00077 0.00000 0.00708 0.00708 2.68487 R8 2.48786 0.00050 0.00000 0.02374 0.02363 2.51149 R9 2.84731 0.00023 0.00000 -0.00084 -0.00084 2.84647 R10 2.60483 0.00044 0.00000 0.00721 0.00721 2.61204 R11 2.39544 0.00079 0.00000 -0.01555 -0.01558 2.37986 R12 2.05542 0.00001 0.00000 0.00026 0.00026 2.05569 R13 2.07187 0.00003 0.00000 -0.00011 -0.00011 2.07176 R14 2.88072 0.00011 0.00000 0.00052 0.00052 2.88124 R15 2.05862 0.00001 0.00000 0.00029 0.00029 2.05892 R16 2.05757 0.00002 0.00000 -0.00026 -0.00026 2.05732 R17 2.05919 0.00002 0.00000 0.00025 0.00025 2.05944 R18 2.63330 0.00073 0.00000 0.00795 0.00810 2.64140 R19 1.81984 0.00050 0.00000 0.00522 0.00522 1.82506 R20 2.68323 0.00213 0.00000 0.01093 0.01093 2.69416 A1 1.89081 0.00000 0.00000 0.00056 0.00056 1.89137 A2 1.89810 0.00000 0.00000 -0.00136 -0.00137 1.89673 A3 1.91692 -0.00003 0.00000 -0.00215 -0.00216 1.91476 A4 1.90367 0.00001 0.00000 0.00250 0.00251 1.90618 A5 1.91509 0.00004 0.00000 0.00375 0.00375 1.91883 A6 1.93850 -0.00002 0.00000 -0.00322 -0.00322 1.93527 A7 1.93479 -0.00001 0.00000 0.00334 0.00332 1.93811 A8 2.04288 -0.00003 0.00000 -0.00368 -0.00367 2.03921 A9 1.90577 0.00008 0.00000 0.00207 0.00222 1.90799 A10 1.85748 0.00004 0.00000 0.00259 0.00262 1.86010 A11 1.90852 -0.00003 0.00000 -0.00080 -0.00087 1.90765 A12 1.80760 -0.00005 0.00000 -0.00393 -0.00406 1.80354 A13 1.52997 0.00003 0.00000 -0.00892 -0.00911 1.52086 A14 2.08203 -0.00005 0.00000 0.00394 0.00394 2.08597 A15 1.87777 0.00000 0.00000 0.00223 0.00231 1.88007 A16 1.96177 0.00005 0.00000 0.00828 0.00847 1.97024 A17 1.91566 0.00001 0.00000 -0.00395 -0.00402 1.91165 A18 2.03235 -0.00002 0.00000 -0.00313 -0.00318 2.02916 A19 2.32213 0.00028 0.00000 0.00684 0.00639 2.32853 A20 1.89283 -0.00003 0.00000 -0.00502 -0.00502 1.88781 A21 1.88104 0.00003 0.00000 -0.00347 -0.00347 1.87757 A22 1.98450 0.00001 0.00000 0.00126 0.00127 1.98577 A23 1.86023 0.00001 0.00000 0.00399 0.00397 1.86421 A24 1.91685 -0.00001 0.00000 0.00458 0.00458 1.92143 A25 1.92385 -0.00001 0.00000 -0.00132 -0.00132 1.92252 A26 1.95975 0.00000 0.00000 -0.00213 -0.00213 1.95762 A27 1.92235 0.00003 0.00000 0.00276 0.00276 1.92511 A28 1.93426 -0.00001 0.00000 -0.00029 -0.00029 1.93396 A29 1.88074 0.00000 0.00000 0.00069 0.00069 1.88144 A30 1.87735 -0.00002 0.00000 -0.00082 -0.00083 1.87652 A31 1.88687 0.00000 0.00000 -0.00020 -0.00020 1.88666 A32 1.81127 0.00024 0.00000 0.00028 0.00007 1.81134 A33 1.63561 -0.00048 0.00000 -0.00111 -0.00126 1.63434 A34 1.92833 0.00022 0.00000 0.00300 0.00300 1.93133 A35 1.75224 0.00036 0.00000 0.01877 0.01877 1.77101 D1 -1.06850 -0.00004 0.00000 -0.03902 -0.03903 -1.10752 D2 1.06595 -0.00003 0.00000 -0.03552 -0.03549 1.03046 D3 3.11097 -0.00005 0.00000 -0.04147 -0.04149 3.06948 D4 1.00818 -0.00003 0.00000 -0.03736 -0.03737 0.97081 D5 -3.14055 -0.00002 0.00000 -0.03386 -0.03383 3.10880 D6 -1.09554 -0.00004 0.00000 -0.03981 -0.03983 -1.13537 D7 3.11431 -0.00001 0.00000 -0.03383 -0.03384 3.08047 D8 -1.03443 0.00000 0.00000 -0.03033 -0.03031 -1.06473 D9 1.01059 -0.00002 0.00000 -0.03628 -0.03630 0.97429 D10 2.60887 0.00001 0.00000 0.02523 0.02511 2.63398 D11 -1.67623 0.00008 0.00000 0.03037 0.03036 -1.64587 D12 0.68903 -0.00001 0.00000 0.03210 0.03211 0.72115 D13 -1.50034 0.00000 0.00000 0.02918 0.02907 -1.47127 D14 0.49774 0.00007 0.00000 0.03432 0.03432 0.53206 D15 2.86301 -0.00002 0.00000 0.03605 0.03607 2.89908 D16 0.51108 -0.00004 0.00000 0.02761 0.02737 0.53845 D17 2.50916 0.00003 0.00000 0.03275 0.03262 2.54178 D18 -1.40876 -0.00006 0.00000 0.03448 0.03437 -1.37439 D19 -2.95881 -0.00006 0.00000 -0.00822 -0.00828 -2.96710 D20 1.20465 -0.00008 0.00000 -0.01313 -0.01321 1.19143 D21 -0.77010 -0.00008 0.00000 -0.01383 -0.01387 -0.78397 D22 -0.13120 -0.00005 0.00000 -0.05098 -0.05112 -0.18233 D23 -2.24043 -0.00002 0.00000 -0.05289 -0.05295 -2.29338 D24 1.75129 -0.00004 0.00000 -0.05214 -0.05222 1.69906 D25 2.95965 -0.00005 0.00000 -0.03690 -0.03685 2.92280 D26 0.95217 -0.00007 0.00000 -0.03722 -0.03717 0.91501 D27 -1.18586 -0.00007 0.00000 -0.03385 -0.03380 -1.21966 D28 -1.57113 0.00000 0.00000 -0.04074 -0.04078 -1.61191 D29 2.70458 -0.00002 0.00000 -0.04106 -0.04110 2.66348 D30 0.56654 -0.00002 0.00000 -0.03769 -0.03773 0.52881 D31 0.66004 0.00004 0.00000 -0.04141 -0.04142 0.61862 D32 -1.34743 0.00002 0.00000 -0.04173 -0.04174 -1.38917 D33 2.79772 0.00001 0.00000 -0.03836 -0.03837 2.75934 D34 2.98540 -0.00005 0.00000 -0.10305 -0.10313 2.88228 D35 1.34618 -0.00010 0.00000 -0.09259 -0.09247 1.25371 D36 -0.90736 -0.00015 0.00000 -0.09789 -0.09794 -1.00529 D37 -0.31402 0.00007 0.00000 0.04567 0.04564 -0.26838 D38 1.03964 0.00002 0.00000 0.00452 0.00452 1.04416 D39 3.13568 0.00003 0.00000 0.00589 0.00588 3.14157 D40 -1.06033 0.00004 0.00000 0.00723 0.00723 -1.05310 D41 -3.11916 -0.00002 0.00000 0.00229 0.00229 -3.11687 D42 -1.02312 0.00000 0.00000 0.00365 0.00365 -1.01947 D43 1.06406 0.00001 0.00000 0.00499 0.00499 1.06905 D44 -1.07464 -0.00001 0.00000 0.00911 0.00911 -1.06553 D45 1.02141 0.00000 0.00000 0.01047 0.01047 1.03187 D46 3.10858 0.00001 0.00000 0.01181 0.01181 3.12039 D47 0.61705 -0.00010 0.00000 -0.01151 -0.01156 0.60549 D48 -1.94860 0.00056 0.00000 0.59305 0.59305 -1.35555 Item Value Threshold Converged? Maximum Force 0.002133 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.849281 0.001800 NO RMS Displacement 0.104568 0.001200 NO Predicted change in Energy=-3.151171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837262 0.285947 -1.541452 2 1 0 -1.257153 0.237722 -2.462564 3 1 0 -2.788975 -0.215117 -1.708843 4 1 0 -2.020224 1.329997 -1.299534 5 6 0 -1.082229 -0.400836 -0.427181 6 1 0 -0.950677 -1.465764 -0.639960 7 6 0 0.312215 0.154539 -0.087556 8 1 0 0.104895 -0.268656 1.155115 9 6 0 1.531419 -0.462924 -0.720939 10 1 0 2.378335 0.194960 -0.538507 11 1 0 1.369502 -0.478130 -1.805138 12 6 0 1.841433 -1.867905 -0.216376 13 1 0 1.023201 -2.562196 -0.404890 14 1 0 2.729860 -2.258838 -0.709431 15 1 0 2.025450 -1.861673 0.857765 16 8 0 -1.800195 -0.250263 0.789556 17 8 0 -0.907021 -0.708595 1.762147 18 1 0 1.155814 2.009158 1.437903 19 8 0 0.236054 1.534174 -0.124598 20 8 0 1.375036 2.117807 0.503630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089632 0.000000 3 H 1.088505 1.766250 0.000000 4 H 1.087216 1.768610 1.773665 0.000000 5 C 1.511074 2.140359 2.142459 2.153280 0.000000 6 H 2.160373 2.513498 2.466975 3.065167 1.093916 7 C 2.598332 2.847893 3.518891 2.879386 1.538916 8 H 3.369129 3.898613 4.071806 3.618995 1.982522 9 C 3.547120 3.361590 4.438825 4.020387 2.630837 10 H 4.334217 4.113465 5.314033 4.605953 3.513242 11 H 3.307065 2.800709 4.167899 3.874946 2.813490 12 C 4.464046 4.368096 5.138079 5.129543 3.277886 13 H 4.193560 4.156149 4.662806 5.021155 3.017418 14 H 5.294033 5.020215 5.969352 5.982580 4.250160 15 H 5.028823 5.119328 5.698887 5.586428 3.666443 16 O 2.392173 3.333063 2.687176 2.628675 1.420773 17 O 3.573265 4.343534 3.979075 3.843041 2.217785 18 H 4.561196 4.916710 5.514596 4.247593 3.780932 19 O 2.804315 3.062113 3.836750 2.552049 2.360866 20 O 4.225746 4.388786 5.260852 3.924263 3.639798 6 7 8 9 10 6 H 0.000000 7 C 2.127305 0.000000 8 H 2.401997 1.329025 0.000000 9 C 2.678254 1.506285 2.364802 0.000000 10 H 3.721642 2.115147 2.872599 1.087824 0.000000 11 H 2.777822 2.113815 3.225865 1.096328 1.753609 12 C 2.852547 2.538777 2.730229 1.524685 2.155793 13 H 2.270158 2.826102 2.921853 2.182914 3.075085 14 H 3.765654 3.472193 3.785208 2.159097 2.484734 15 H 3.355184 2.809612 2.512897 2.166304 2.510745 16 O 2.059766 2.322814 1.939933 3.664215 4.407050 17 O 2.518993 2.377591 1.259368 3.488848 4.111324 18 H 4.563978 2.545250 2.524447 3.303464 2.948232 19 O 3.267040 1.382231 2.214737 2.453975 2.560114 20 O 4.422524 2.309440 2.780809 2.860805 2.406243 11 12 13 14 15 11 H 0.000000 12 C 2.162951 0.000000 13 H 2.534551 1.089532 0.000000 14 H 2.494407 1.088684 1.759959 0.000000 15 H 3.071728 1.089807 1.757706 1.763530 0.000000 16 O 4.102602 4.109760 3.839701 5.177136 4.151729 17 O 4.238065 3.579463 3.443492 4.662494 3.278244 18 H 4.092625 4.270636 4.930593 5.030353 4.009509 19 O 2.856271 3.762952 4.180718 4.576902 3.962165 20 O 3.474095 4.076989 4.780338 4.739418 4.047804 16 17 18 19 20 16 O 0.000000 17 O 1.397770 0.000000 18 H 3.776682 3.427332 0.000000 19 O 2.857657 3.145860 1.874294 0.000000 20 O 3.971348 3.844503 0.965779 1.425686 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 -1.844157 0.110444 -1.534626 2 1 0 -1.264720 0.046493 -2.455202 3 1 0 -2.774770 -0.436089 -1.676420 4 1 0 -2.069487 1.155534 -1.337008 5 6 0 -1.058803 -0.496069 -0.395018 6 1 0 -0.883910 -1.562859 -0.562415 7 6 0 0.312325 0.130309 -0.085308 8 1 0 0.125571 -0.247140 1.175232 9 6 0 1.554482 -0.463188 -0.696619 10 1 0 2.373950 0.236223 -0.546099 11 1 0 1.390782 -0.531726 -1.778488 12 6 0 1.923408 -1.831190 -0.133477 13 1 0 1.134088 -2.566026 -0.288628 14 1 0 2.826051 -2.206120 -0.612953 15 1 0 2.109536 -1.771135 0.938637 16 8 0 -1.779509 -0.322890 0.817083 17 8 0 -0.865894 -0.701777 1.804764 18 1 0 1.082243 2.082040 1.355618 19 8 0 0.179199 1.502765 -0.181240 20 8 0 1.294596 2.159274 0.416644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6382281 1.3348119 1.1329210 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 513.5777054157 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 = 513.5655948078 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 0.028459 -0.002968 -0.023679 Ang= 4.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.809084193 A.U. after 17 cycles NFock= 17 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.000171646 0.000132676 0.000200818 2 1 -0.000058239 -0.000111702 -0.000129740 3 1 -0.000048759 0.000051878 0.000098173 4 1 -0.000026049 0.000068653 0.000018880 5 6 -0.000364140 0.000218657 0.001469308 6 1 0.000059698 -0.000106920 -0.000101657 7 6 0.000814258 0.002521031 -0.002158761 8 1 -0.001010341 -0.000038823 0.000768571 9 6 0.000039786 -0.000356160 0.000595330 10 1 0.000220836 0.000040808 -0.000267662 11 1 0.000198859 0.000132033 0.000027769 12 6 -0.000121939 0.000076053 0.000038320 13 1 -0.000023949 -0.000022331 -0.000028594 14 1 0.000010176 -0.000021495 -0.000054513 15 1 0.000126844 -0.000044614 0.000058311 16 8 0.000869162 -0.001046017 0.000277711 17 8 0.000079640 0.000977441 -0.002195795 18 1 -0.001042528 0.001762272 0.000032803 19 8 0.000533088 -0.000691637 0.003173236 20 8 -0.000428048 -0.003541802 -0.001822510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541802 RMS 0.000959977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003655381 RMS 0.000583319 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09453 0.00073 0.00178 0.00233 0.00377 Eigenvalues --- 0.00634 0.01040 0.01192 0.02536 0.02746 Eigenvalues --- 0.03339 0.03456 0.03778 0.04340 0.04429 Eigenvalues --- 0.04450 0.04554 0.04845 0.06269 0.07100 Eigenvalues --- 0.07135 0.09288 0.10928 0.11328 0.12035 Eigenvalues --- 0.12277 0.12715 0.14358 0.14756 0.15269 Eigenvalues --- 0.16030 0.16434 0.17389 0.20335 0.20473 Eigenvalues --- 0.22794 0.25133 0.26525 0.26981 0.28115 Eigenvalues --- 0.29280 0.30208 0.31046 0.32103 0.32864 Eigenvalues --- 0.32951 0.33139 0.33158 0.33498 0.33728 Eigenvalues --- 0.33838 0.34121 0.43555 0.48357 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73860 -0.59673 -0.15198 0.10802 -0.07585 A33 D27 D35 D26 D34 1 -0.06466 -0.06339 -0.06157 -0.05968 0.05915 RFO step: Lambda0=8.455733497D-06 Lambda=-1.62167876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03391787 RMS(Int)= 0.02144479 Iteration 2 RMS(Cart)= 0.03302149 RMS(Int)= 0.00375675 Iteration 3 RMS(Cart)= 0.00400986 RMS(Int)= 0.00004508 Iteration 4 RMS(Cart)= 0.00005732 RMS(Int)= 0.00002241 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00009 0.00000 0.00013 0.00013 2.05923 R2 2.05698 0.00000 0.00000 0.00023 0.00023 2.05721 R3 2.05454 0.00007 0.00000 0.00018 0.00018 2.05472 R4 2.85552 -0.00009 0.00000 -0.00003 -0.00003 2.85549 R5 2.06720 0.00013 0.00000 0.00048 0.00048 2.06768 R6 2.90813 -0.00006 0.00000 0.00241 0.00240 2.91053 R7 2.68487 -0.00100 0.00000 -0.00443 -0.00444 2.68044 R8 2.51149 -0.00019 0.00000 -0.01535 -0.01537 2.49612 R9 2.84647 0.00029 0.00000 0.00172 0.00172 2.84819 R10 2.61204 -0.00245 0.00000 -0.00723 -0.00723 2.60481 R11 2.37986 -0.00112 0.00000 0.01287 0.01287 2.39273 R12 2.05569 0.00015 0.00000 -0.00005 -0.00005 2.05564 R13 2.07176 -0.00006 0.00000 0.00006 0.00006 2.07182 R14 2.88124 0.00001 0.00000 -0.00015 -0.00015 2.88109 R15 2.05892 0.00004 0.00000 -0.00004 -0.00004 2.05888 R16 2.05732 0.00004 0.00000 0.00025 0.00025 2.05756 R17 2.05944 0.00008 0.00000 -0.00007 -0.00007 2.05937 R18 2.64140 -0.00151 0.00000 -0.00602 -0.00597 2.63543 R19 1.82506 0.00007 0.00000 -0.00281 -0.00281 1.82225 R20 2.69416 -0.00269 0.00000 -0.00437 -0.00437 2.68979 A1 1.89137 -0.00002 0.00000 -0.00026 -0.00026 1.89111 A2 1.89673 0.00002 0.00000 0.00076 0.00075 1.89748 A3 1.91476 0.00010 0.00000 0.00153 0.00153 1.91630 A4 1.90618 -0.00002 0.00000 -0.00164 -0.00164 1.90454 A5 1.91883 -0.00007 0.00000 -0.00161 -0.00161 1.91723 A6 1.93527 0.00001 0.00000 0.00120 0.00120 1.93647 A7 1.93811 0.00013 0.00000 -0.00139 -0.00139 1.93672 A8 2.03921 -0.00006 0.00000 0.00192 0.00191 2.04113 A9 1.90799 -0.00017 0.00000 -0.00133 -0.00129 1.90670 A10 1.86010 -0.00008 0.00000 -0.00215 -0.00214 1.85796 A11 1.90765 -0.00008 0.00000 0.00031 0.00029 1.90794 A12 1.80354 0.00027 0.00000 0.00287 0.00284 1.80639 A13 1.52086 -0.00036 0.00000 0.00491 0.00486 1.52573 A14 2.08597 0.00023 0.00000 -0.00386 -0.00387 2.08210 A15 1.88007 0.00007 0.00000 -0.00063 -0.00060 1.87947 A16 1.97024 0.00009 0.00000 -0.00485 -0.00479 1.96545 A17 1.91165 -0.00002 0.00000 0.00270 0.00267 1.91432 A18 2.02916 -0.00007 0.00000 0.00248 0.00247 2.03163 A19 2.32853 -0.00029 0.00000 -0.00372 -0.00384 2.32469 A20 1.88781 0.00018 0.00000 0.00429 0.00429 1.89210 A21 1.87757 -0.00001 0.00000 0.00210 0.00210 1.87967 A22 1.98577 -0.00004 0.00000 -0.00153 -0.00153 1.98424 A23 1.86421 -0.00014 0.00000 -0.00280 -0.00281 1.86140 A24 1.92143 -0.00003 0.00000 -0.00230 -0.00230 1.91913 A25 1.92252 0.00004 0.00000 0.00027 0.00027 1.92279 A26 1.95762 -0.00002 0.00000 0.00067 0.00067 1.95829 A27 1.92511 -0.00005 0.00000 -0.00125 -0.00125 1.92386 A28 1.93396 0.00011 0.00000 0.00011 0.00011 1.93407 A29 1.88144 0.00000 0.00000 -0.00016 -0.00016 1.88128 A30 1.87652 0.00000 0.00000 0.00052 0.00052 1.87704 A31 1.88666 -0.00004 0.00000 0.00013 0.00013 1.88679 A32 1.81134 -0.00024 0.00000 0.00029 0.00022 1.81156 A33 1.63434 0.00071 0.00000 0.00083 0.00079 1.63513 A34 1.93133 -0.00133 0.00000 -0.00511 -0.00511 1.92622 A35 1.77101 -0.00021 0.00000 -0.01305 -0.01305 1.75796 D1 -1.10752 0.00006 0.00000 0.01365 0.01365 -1.09387 D2 1.03046 0.00001 0.00000 0.01104 0.01104 1.04150 D3 3.06948 0.00019 0.00000 0.01501 0.01501 3.08449 D4 0.97081 0.00005 0.00000 0.01329 0.01329 0.98410 D5 3.10880 0.00000 0.00000 0.01068 0.01068 3.11948 D6 -1.13537 0.00018 0.00000 0.01465 0.01465 -1.12071 D7 3.08047 -0.00002 0.00000 0.01096 0.01095 3.09142 D8 -1.06473 -0.00007 0.00000 0.00834 0.00835 -1.05639 D9 0.97429 0.00010 0.00000 0.01232 0.01232 0.98660 D10 2.63398 -0.00016 0.00000 -0.01246 -0.01249 2.62149 D11 -1.64587 -0.00022 0.00000 -0.01596 -0.01597 -1.66184 D12 0.72115 -0.00002 0.00000 -0.01683 -0.01683 0.70432 D13 -1.47127 -0.00010 0.00000 -0.01470 -0.01474 -1.48601 D14 0.53206 -0.00017 0.00000 -0.01821 -0.01821 0.51385 D15 2.89908 0.00004 0.00000 -0.01908 -0.01908 2.88000 D16 0.53845 -0.00010 0.00000 -0.01395 -0.01402 0.52442 D17 2.54178 -0.00017 0.00000 -0.01746 -0.01750 2.52428 D18 -1.37439 0.00004 0.00000 -0.01833 -0.01836 -1.39275 D19 -2.96710 0.00015 0.00000 0.00417 0.00415 -2.96295 D20 1.19143 0.00014 0.00000 0.00652 0.00649 1.19792 D21 -0.78397 0.00014 0.00000 0.00744 0.00742 -0.77655 D22 -0.18233 0.00016 0.00000 0.02595 0.02590 -0.15643 D23 -2.29338 0.00005 0.00000 0.02888 0.02886 -2.26452 D24 1.69906 0.00010 0.00000 0.02720 0.02718 1.72624 D25 2.92280 0.00014 0.00000 0.00495 0.00496 2.92776 D26 0.91501 0.00023 0.00000 0.00499 0.00500 0.92000 D27 -1.21966 0.00021 0.00000 0.00413 0.00414 -1.21553 D28 -1.61191 -0.00013 0.00000 0.00596 0.00596 -1.60595 D29 2.66348 -0.00005 0.00000 0.00600 0.00599 2.66947 D30 0.52881 -0.00007 0.00000 0.00514 0.00513 0.53394 D31 0.61862 -0.00015 0.00000 0.00752 0.00752 0.62614 D32 -1.38917 -0.00007 0.00000 0.00756 0.00755 -1.38162 D33 2.75934 -0.00009 0.00000 0.00670 0.00669 2.76603 D34 2.88228 -0.00007 0.00000 0.05799 0.05798 2.94025 D35 1.25371 0.00031 0.00000 0.05184 0.05187 1.30558 D36 -1.00529 0.00027 0.00000 0.05402 0.05400 -0.95129 D37 -0.26838 -0.00011 0.00000 -0.02263 -0.02264 -0.29102 D38 1.04416 -0.00005 0.00000 -0.00606 -0.00606 1.03810 D39 3.14157 -0.00010 0.00000 -0.00667 -0.00667 3.13490 D40 -1.05310 -0.00012 0.00000 -0.00725 -0.00725 -1.06035 D41 -3.11687 0.00013 0.00000 -0.00326 -0.00326 -3.12013 D42 -1.01947 0.00008 0.00000 -0.00387 -0.00387 -1.02334 D43 1.06905 0.00006 0.00000 -0.00445 -0.00445 1.06460 D44 -1.06553 -0.00004 0.00000 -0.00791 -0.00791 -1.07345 D45 1.03187 -0.00009 0.00000 -0.00853 -0.00853 1.02334 D46 3.12039 -0.00011 0.00000 -0.00911 -0.00910 3.11129 D47 0.60549 0.00005 0.00000 0.00521 0.00519 0.61068 D48 -1.35555 -0.00366 0.00000 -0.41270 -0.41270 -1.76825 Item Value Threshold Converged? Maximum Force 0.003655 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.573278 0.001800 NO RMS Displacement 0.066867 0.001200 NO Predicted change in Energy=-9.586859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833214 0.301912 -1.525864 2 1 0 -1.257934 0.272584 -2.450870 3 1 0 -2.787269 -0.192722 -1.699724 4 1 0 -2.013772 1.340652 -1.260042 5 6 0 -1.076995 -0.412656 -0.430041 6 1 0 -0.939508 -1.470223 -0.674684 7 6 0 0.316328 0.136720 -0.070857 8 1 0 0.107303 -0.302835 1.157088 9 6 0 1.537422 -0.477271 -0.706142 10 1 0 2.389613 0.169062 -0.507822 11 1 0 1.385965 -0.473108 -1.791983 12 6 0 1.833750 -1.892325 -0.222168 13 1 0 1.010276 -2.576941 -0.422749 14 1 0 2.719776 -2.282754 -0.720208 15 1 0 2.016359 -1.903867 0.852133 16 8 0 -1.799800 -0.302345 0.785407 17 8 0 -0.907947 -0.776747 1.746903 18 1 0 1.085349 2.312523 1.364114 19 8 0 0.241600 1.512959 -0.090338 20 8 0 1.412177 2.080790 0.486993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089699 0.000000 3 H 1.088628 1.766239 0.000000 4 H 1.087310 1.769218 1.772809 0.000000 5 C 1.511061 2.141505 2.141379 2.154191 0.000000 6 H 2.159556 2.508706 2.469197 3.065567 1.094168 7 C 2.600935 2.856785 3.520519 2.879753 1.540186 8 H 3.365941 3.900300 4.068420 3.611444 1.983330 9 C 3.555315 3.379405 4.446474 4.027733 2.629750 10 H 4.345841 4.134096 5.324625 4.618253 3.515937 11 H 3.321835 2.824958 4.183660 3.889845 2.815086 12 C 4.467765 4.383201 5.140587 5.131545 3.271860 13 H 4.194054 4.168674 4.662243 5.019308 3.006806 14 H 5.297103 5.034592 5.971200 5.985563 4.242279 15 H 5.033840 5.134955 5.702178 5.588393 3.665585 16 O 2.389188 3.331314 2.676376 2.632315 1.418425 17 O 3.568001 4.341070 3.968901 3.840305 2.213645 18 H 4.573023 4.920003 5.537195 4.175558 3.914246 19 O 2.798611 3.059288 3.830603 2.546488 2.358406 20 O 4.212904 4.362355 5.252232 3.916256 3.640631 6 7 8 9 10 6 H 0.000000 7 C 2.126969 0.000000 8 H 2.411224 1.320890 0.000000 9 C 2.668732 1.507197 2.355270 0.000000 10 H 3.714586 2.119079 2.864185 1.087799 0.000000 11 H 2.765939 2.116196 3.218849 1.096361 1.751789 12 C 2.841461 2.538206 2.722030 1.524605 2.154043 13 H 2.256092 2.823003 2.912525 2.183302 3.074141 14 H 3.748685 3.471609 3.777477 2.158222 2.483046 15 H 3.355051 2.811763 2.510139 2.166282 2.507156 16 O 2.058133 2.324643 1.942984 3.659559 4.409745 17 O 2.519125 2.374346 1.266177 3.476628 4.105148 18 H 4.750360 2.717473 2.799917 3.503325 3.130443 19 O 3.261266 1.378404 2.207083 2.453443 2.567939 20 O 4.414704 2.300324 2.798820 2.825409 2.366378 11 12 13 14 15 11 H 0.000000 12 C 2.163102 0.000000 13 H 2.538120 1.089514 0.000000 14 H 2.490496 1.088816 1.759948 0.000000 15 H 3.071778 1.089771 1.757997 1.763691 0.000000 16 O 4.101365 4.092179 3.811818 5.159018 4.139130 17 O 4.228231 3.555088 3.409936 4.638433 3.259229 18 H 4.220315 4.556001 5.206282 5.303991 4.348201 19 O 2.854755 3.761420 4.174762 4.576628 3.963927 20 O 3.422984 4.057867 4.762732 4.712501 4.046710 16 17 18 19 20 16 O 0.000000 17 O 1.394609 0.000000 18 H 3.936562 3.696397 0.000000 19 O 2.868723 3.152723 1.861893 0.000000 20 O 4.010633 3.890484 0.964291 1.423374 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 -1.838074 0.226960 -1.523439 2 1 0 -1.262544 0.192551 -2.448114 3 1 0 -2.782460 -0.288926 -1.688091 4 1 0 -2.038556 1.266517 -1.275708 5 6 0 -1.067978 -0.453640 -0.415720 6 1 0 -0.910192 -1.512478 -0.641922 7 6 0 0.314580 0.128670 -0.066976 8 1 0 0.114341 -0.293294 1.168580 9 6 0 1.547137 -0.472697 -0.692121 10 1 0 2.386759 0.193301 -0.505606 11 1 0 1.395382 -0.490438 -1.777784 12 6 0 1.870787 -1.873103 -0.183658 13 1 0 1.060614 -2.576856 -0.371781 14 1 0 2.764060 -2.255038 -0.675297 15 1 0 2.053827 -1.862341 0.890577 16 8 0 -1.792500 -0.336040 0.798021 17 8 0 -0.891453 -0.776291 1.767158 18 1 0 1.041854 2.343640 1.329319 19 8 0 0.213341 1.502663 -0.110463 20 8 0 1.372888 2.102946 0.456198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6434624 1.3383127 1.1246044 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 513.5948925626 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 = 513.5829263037 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.017098 0.001183 0.011800 Ang= -2.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.809918116 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 -0.000014657 0.000037002 0.000020606 2 1 -0.000020359 -0.000033047 -0.000011369 3 1 -0.000023883 0.000022963 0.000023014 4 1 0.000022887 0.000009776 -0.000030359 5 6 0.000037167 -0.000059612 -0.000047575 6 1 0.000020584 0.000017278 -0.000058437 7 6 0.000189926 -0.000631054 -0.000063195 8 1 -0.000020481 0.000240526 -0.000028451 9 6 -0.000081646 -0.000001260 0.000040758 10 1 -0.000038529 -0.000016075 0.000066808 11 1 0.000029873 0.000015329 -0.000016468 12 6 -0.000032502 0.000003990 -0.000003701 13 1 0.000002856 -0.000012666 0.000008670 14 1 -0.000010832 -0.000011283 -0.000018057 15 1 0.000020922 0.000014742 -0.000007719 16 8 -0.000092265 -0.000007051 -0.000034175 17 8 0.000088695 -0.000102587 0.000022231 18 1 -0.000095306 0.000113771 -0.000150950 19 8 0.000160356 0.000665028 0.000471218 20 8 -0.000142807 -0.000265769 -0.000182848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665028 RMS 0.000153947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513647 RMS 0.000079135 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09471 0.00079 0.00186 0.00236 0.00379 Eigenvalues --- 0.00686 0.01068 0.01192 0.02540 0.02750 Eigenvalues --- 0.03339 0.03458 0.03777 0.04340 0.04429 Eigenvalues --- 0.04450 0.04554 0.04845 0.06271 0.07100 Eigenvalues --- 0.07135 0.09293 0.10928 0.11329 0.12035 Eigenvalues --- 0.12277 0.12717 0.14359 0.14757 0.15269 Eigenvalues --- 0.16030 0.16435 0.17404 0.20336 0.20480 Eigenvalues --- 0.22795 0.25138 0.26547 0.27007 0.28121 Eigenvalues --- 0.29313 0.30215 0.31069 0.32137 0.32864 Eigenvalues --- 0.32951 0.33140 0.33158 0.33499 0.33728 Eigenvalues --- 0.33840 0.34121 0.43582 0.48357 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73818 -0.59698 -0.15118 0.10875 -0.07588 A33 D27 D35 D34 D26 1 -0.06476 -0.06359 -0.06089 0.06047 -0.05989 RFO step: Lambda0=6.706990408D-08 Lambda=-3.00071700D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01509691 RMS(Int)= 0.00018126 Iteration 2 RMS(Cart)= 0.00018586 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00000 0.00000 -0.00002 -0.00002 2.05921 R2 2.05721 0.00001 0.00000 0.00009 0.00009 2.05730 R3 2.05472 0.00000 0.00000 -0.00012 -0.00012 2.05460 R4 2.85549 0.00003 0.00000 0.00015 0.00015 2.85564 R5 2.06768 0.00000 0.00000 -0.00019 -0.00019 2.06748 R6 2.91053 0.00003 0.00000 0.00040 0.00040 2.91093 R7 2.68044 0.00002 0.00000 0.00020 0.00020 2.68064 R8 2.49612 -0.00010 0.00000 -0.00084 -0.00084 2.49528 R9 2.84819 -0.00012 0.00000 -0.00081 -0.00081 2.84738 R10 2.60481 0.00051 0.00000 0.00217 0.00217 2.60698 R11 2.39273 0.00001 0.00000 -0.00049 -0.00049 2.39224 R12 2.05564 -0.00003 0.00000 -0.00011 -0.00011 2.05553 R13 2.07182 0.00001 0.00000 0.00004 0.00004 2.07186 R14 2.88109 -0.00001 0.00000 0.00000 0.00000 2.88108 R15 2.05888 0.00000 0.00000 -0.00010 -0.00010 2.05878 R16 2.05756 0.00000 0.00000 0.00002 0.00002 2.05758 R17 2.05937 0.00000 0.00000 -0.00007 -0.00007 2.05930 R18 2.63543 0.00008 0.00000 0.00088 0.00089 2.63631 R19 1.82225 -0.00008 0.00000 -0.00055 -0.00055 1.82170 R20 2.68979 -0.00039 0.00000 -0.00153 -0.00153 2.68826 A1 1.89111 0.00000 0.00000 -0.00015 -0.00015 1.89096 A2 1.89748 -0.00001 0.00000 0.00020 0.00020 1.89768 A3 1.91630 0.00000 0.00000 0.00004 0.00004 1.91633 A4 1.90454 -0.00001 0.00000 -0.00024 -0.00024 1.90430 A5 1.91723 0.00000 0.00000 -0.00090 -0.00090 1.91632 A6 1.93647 0.00002 0.00000 0.00104 0.00104 1.93751 A7 1.93672 -0.00001 0.00000 -0.00076 -0.00076 1.93595 A8 2.04113 0.00003 0.00000 0.00071 0.00072 2.04184 A9 1.90670 -0.00001 0.00000 -0.00057 -0.00057 1.90613 A10 1.85796 0.00000 0.00000 0.00016 0.00016 1.85812 A11 1.90794 0.00001 0.00000 0.00006 0.00006 1.90800 A12 1.80639 -0.00002 0.00000 0.00048 0.00047 1.80686 A13 1.52573 0.00004 0.00000 0.00145 0.00144 1.52717 A14 2.08210 -0.00004 0.00000 0.00044 0.00044 2.08255 A15 1.87947 -0.00001 0.00000 -0.00093 -0.00093 1.87854 A16 1.96545 -0.00001 0.00000 -0.00037 -0.00036 1.96508 A17 1.91432 -0.00002 0.00000 -0.00019 -0.00019 1.91414 A18 2.03163 0.00004 0.00000 -0.00009 -0.00009 2.03154 A19 2.32469 0.00001 0.00000 0.00003 0.00001 2.32470 A20 1.89210 -0.00003 0.00000 -0.00050 -0.00050 1.89160 A21 1.87967 0.00001 0.00000 0.00077 0.00076 1.88044 A22 1.98424 0.00001 0.00000 0.00035 0.00035 1.98459 A23 1.86140 0.00001 0.00000 -0.00015 -0.00015 1.86126 A24 1.91913 0.00001 0.00000 -0.00114 -0.00114 1.91800 A25 1.92279 -0.00001 0.00000 0.00065 0.00065 1.92344 A26 1.95829 0.00002 0.00000 0.00087 0.00087 1.95916 A27 1.92386 0.00000 0.00000 -0.00065 -0.00065 1.92322 A28 1.93407 -0.00002 0.00000 -0.00001 -0.00001 1.93406 A29 1.88128 -0.00001 0.00000 -0.00038 -0.00038 1.88090 A30 1.87704 0.00000 0.00000 0.00010 0.00010 1.87714 A31 1.88679 0.00001 0.00000 0.00005 0.00005 1.88684 A32 1.81156 -0.00002 0.00000 0.00016 0.00016 1.81172 A33 1.63513 0.00000 0.00000 -0.00048 -0.00049 1.63465 A34 1.92622 0.00009 0.00000 0.00150 0.00150 1.92773 A35 1.75796 -0.00015 0.00000 -0.00174 -0.00174 1.75622 D1 -1.09387 0.00003 0.00000 0.01268 0.01268 -1.08119 D2 1.04150 0.00003 0.00000 0.01280 0.01280 1.05431 D3 3.08449 0.00002 0.00000 0.01346 0.01346 3.09795 D4 0.98410 0.00002 0.00000 0.01197 0.01197 0.99607 D5 3.11948 0.00003 0.00000 0.01209 0.01209 3.13157 D6 -1.12071 0.00002 0.00000 0.01275 0.01274 -1.10797 D7 3.09142 0.00002 0.00000 0.01174 0.01174 3.10316 D8 -1.05639 0.00003 0.00000 0.01186 0.01187 -1.04452 D9 0.98660 0.00002 0.00000 0.01252 0.01252 0.99912 D10 2.62149 -0.00002 0.00000 -0.00608 -0.00608 2.61541 D11 -1.66184 -0.00002 0.00000 -0.00555 -0.00555 -1.66739 D12 0.70432 -0.00001 0.00000 -0.00629 -0.00629 0.69803 D13 -1.48601 -0.00002 0.00000 -0.00646 -0.00646 -1.49246 D14 0.51385 -0.00002 0.00000 -0.00593 -0.00593 0.50792 D15 2.88000 -0.00001 0.00000 -0.00667 -0.00666 2.87334 D16 0.52442 -0.00001 0.00000 -0.00612 -0.00612 0.51831 D17 2.52428 -0.00001 0.00000 -0.00559 -0.00559 2.51869 D18 -1.39275 0.00000 0.00000 -0.00632 -0.00632 -1.39908 D19 -2.96295 0.00002 0.00000 0.00210 0.00211 -2.96084 D20 1.19792 0.00003 0.00000 0.00336 0.00336 1.20128 D21 -0.77655 0.00003 0.00000 0.00293 0.00293 -0.77362 D22 -0.15643 0.00004 0.00000 0.01116 0.01117 -0.14526 D23 -2.26452 0.00006 0.00000 0.01009 0.01009 -2.25443 D24 1.72624 0.00004 0.00000 0.01069 0.01068 1.73692 D25 2.92776 0.00001 0.00000 0.01736 0.01736 2.94512 D26 0.92000 0.00000 0.00000 0.01739 0.01739 0.93739 D27 -1.21553 0.00000 0.00000 0.01577 0.01577 -1.19975 D28 -1.60595 0.00003 0.00000 0.01918 0.01917 -1.58678 D29 2.66947 0.00003 0.00000 0.01921 0.01920 2.68868 D30 0.53394 0.00003 0.00000 0.01759 0.01759 0.55153 D31 0.62614 0.00002 0.00000 0.01847 0.01847 0.64461 D32 -1.38162 0.00002 0.00000 0.01850 0.01850 -1.36312 D33 2.76603 0.00002 0.00000 0.01689 0.01689 2.78292 D34 2.94025 0.00010 0.00000 0.01660 0.01660 2.95685 D35 1.30558 0.00007 0.00000 0.01540 0.01541 1.32099 D36 -0.95129 0.00007 0.00000 0.01618 0.01618 -0.93511 D37 -0.29102 -0.00003 0.00000 -0.01008 -0.01008 -0.30110 D38 1.03810 0.00001 0.00000 0.00152 0.00152 1.03963 D39 3.13490 0.00000 0.00000 0.00118 0.00118 3.13608 D40 -1.06035 0.00000 0.00000 0.00081 0.00081 -1.05953 D41 -3.12013 -0.00002 0.00000 0.00028 0.00028 -3.11985 D42 -1.02334 -0.00002 0.00000 -0.00006 -0.00006 -1.02340 D43 1.06460 -0.00003 0.00000 -0.00043 -0.00043 1.06417 D44 -1.07345 -0.00001 0.00000 -0.00019 -0.00019 -1.07363 D45 1.02334 -0.00001 0.00000 -0.00053 -0.00053 1.02281 D46 3.11129 -0.00002 0.00000 -0.00090 -0.00090 3.11039 D47 0.61068 0.00001 0.00000 0.00256 0.00255 0.61323 D48 -1.76825 -0.00032 0.00000 -0.04581 -0.04581 -1.81407 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.084082 0.001800 NO RMS Displacement 0.015120 0.001200 NO Predicted change in Energy=-1.509067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832542 0.300470 -1.522013 2 1 0 -1.262469 0.266355 -2.450062 3 1 0 -2.789789 -0.190229 -1.689670 4 1 0 -2.007212 1.340517 -1.257627 5 6 0 -1.074383 -0.416470 -0.428975 6 1 0 -0.933366 -1.472180 -0.679114 7 6 0 0.316971 0.135630 -0.065462 8 1 0 0.106476 -0.302860 1.162134 9 6 0 1.541221 -0.475470 -0.696426 10 1 0 2.394135 0.163930 -0.479898 11 1 0 1.401923 -0.455612 -1.783740 12 6 0 1.827074 -1.897913 -0.228064 13 1 0 1.003950 -2.577408 -0.446421 14 1 0 2.717049 -2.284536 -0.722037 15 1 0 1.998398 -1.924258 0.847797 16 8 0 -1.799448 -0.314822 0.786007 17 8 0 -0.905934 -0.787655 1.747413 18 1 0 1.084851 2.357018 1.338228 19 8 0 0.238642 1.512796 -0.086505 20 8 0 1.413931 2.086104 0.473585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089689 0.000000 3 H 1.088676 1.766174 0.000000 4 H 1.087248 1.769285 1.772645 0.000000 5 C 1.511138 2.141593 2.140830 2.154957 0.000000 6 H 2.159001 2.503412 2.472029 3.065794 1.094066 7 C 2.601753 2.863222 3.520823 2.876602 1.540397 8 H 3.365775 3.904610 4.066180 3.608824 1.984682 9 C 3.558925 3.389133 4.452588 4.025436 2.629904 10 H 4.355393 4.154852 5.334983 4.621805 3.517112 11 H 3.331955 2.839755 4.201158 3.889098 2.822944 12 C 4.460939 4.377969 5.134968 5.123396 3.263969 13 H 4.181479 4.151894 4.651532 5.007524 2.998237 14 H 5.293486 5.032861 5.970570 5.978839 4.236805 15 H 5.024094 5.129125 5.689669 5.580008 3.653157 16 O 2.388856 3.331404 2.669320 2.638134 1.418532 17 O 3.568160 4.342448 3.964766 3.843462 2.214231 18 H 4.574008 4.922594 5.538002 4.163243 3.934150 19 O 2.796465 3.064858 3.826463 2.538714 2.358683 20 O 4.208382 4.361458 5.247154 3.906048 3.642691 6 7 8 9 10 6 H 0.000000 7 C 2.127197 0.000000 8 H 2.416356 1.320444 0.000000 9 C 2.667829 1.506767 2.354258 0.000000 10 H 3.713329 2.118294 2.854390 1.087741 0.000000 11 H 2.776182 2.116404 3.221752 1.096380 1.751662 12 C 2.829262 2.538139 2.727141 1.524604 2.153177 13 H 2.242514 2.824473 2.926854 2.183874 3.073868 14 H 3.739960 3.471119 3.780506 2.157764 2.481509 15 H 3.336327 2.811473 2.511395 2.166247 2.505975 16 O 2.058192 2.325325 1.942721 3.658345 4.406570 17 O 2.521381 2.373704 1.265920 3.472518 4.093518 18 H 4.775524 2.737617 2.839573 3.517255 3.135194 19 O 3.261115 1.379552 2.207526 2.453959 2.573004 20 O 4.415870 2.301791 2.809037 2.819005 2.358958 11 12 13 14 15 11 H 0.000000 12 C 2.163588 0.000000 13 H 2.539453 1.089461 0.000000 14 H 2.490328 1.088826 1.759672 0.000000 15 H 3.072083 1.089735 1.757991 1.763700 0.000000 16 O 4.107578 4.084872 3.807521 5.152933 4.125257 17 O 4.231489 3.550284 3.415228 4.633017 3.245970 18 H 4.214036 4.594410 5.247864 5.334115 4.405044 19 O 2.847535 3.765115 4.176722 4.578879 3.972783 20 O 3.399408 4.066373 4.771042 4.714883 4.069968 16 17 18 19 20 16 O 0.000000 17 O 1.395078 0.000000 18 H 3.970247 3.744279 0.000000 19 O 2.873199 3.156800 1.859743 0.000000 20 O 4.023414 3.906777 0.964000 1.422564 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 -1.830936 0.258560 -1.522918 2 1 0 -1.258445 0.219901 -2.449299 3 1 0 -2.783522 -0.242093 -1.687674 4 1 0 -2.015189 1.299703 -1.269581 5 6 0 -1.069149 -0.440588 -0.420916 6 1 0 -0.918447 -1.497539 -0.659922 7 6 0 0.316543 0.127217 -0.059977 8 1 0 0.107001 -0.300515 1.171571 9 6 0 1.547479 -0.479679 -0.681927 10 1 0 2.394339 0.169257 -0.470057 11 1 0 1.410531 -0.472135 -1.769694 12 6 0 1.844514 -1.894735 -0.198395 13 1 0 1.027794 -2.583524 -0.411618 14 1 0 2.738935 -2.278667 -0.686404 15 1 0 2.013570 -1.908605 0.878058 16 8 0 -1.797874 -0.332813 0.791346 17 8 0 -0.902538 -0.788049 1.759527 18 1 0 1.061971 2.369391 1.322608 19 8 0 0.226379 1.503367 -0.095289 20 8 0 1.395377 2.092517 0.461518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6413807 1.3406738 1.1219176 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 513.5053142034 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 = 513.4933690480 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003764 0.000948 0.004835 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.809934784 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000009235 -0.000005600 0.000003068 2 1 0.000002990 -0.000000968 -0.000002381 3 1 0.000000907 -0.000002646 0.000000971 4 1 -0.000001630 0.000002186 0.000006938 5 6 -0.000031651 0.000026267 0.000072619 6 1 0.000008412 -0.000005265 -0.000002130 7 6 -0.000024679 0.000250985 -0.000066384 8 1 -0.000026924 -0.000040202 0.000040247 9 6 0.000031699 -0.000018150 0.000019422 10 1 0.000013217 0.000003630 -0.000019910 11 1 -0.000005767 0.000002446 -0.000000384 12 6 0.000008098 -0.000008808 -0.000000095 13 1 -0.000018404 0.000009601 -0.000000811 14 1 0.000003948 0.000002035 0.000002131 15 1 0.000000987 -0.000005163 0.000003248 16 8 0.000049868 -0.000030708 0.000005136 17 8 -0.000013322 0.000043748 -0.000087444 18 1 0.000009983 0.000072341 0.000004983 19 8 -0.000090149 -0.000255329 -0.000030649 20 8 0.000073184 -0.000040402 0.000051424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255329 RMS 0.000055477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222558 RMS 0.000029964 Search for a saddle point. Step number 5 out of a maximum of 113 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 --- -0.09498 0.00086 0.00195 0.00239 0.00374 Eigenvalues --- 0.00605 0.01044 0.01192 0.02543 0.02754 Eigenvalues --- 0.03339 0.03459 0.03777 0.04340 0.04429 Eigenvalues --- 0.04450 0.04554 0.04845 0.06271 0.07100 Eigenvalues --- 0.07135 0.09296 0.10928 0.11328 0.12035 Eigenvalues --- 0.12277 0.12717 0.14359 0.14757 0.15269 Eigenvalues --- 0.16030 0.16435 0.17419 0.20337 0.20486 Eigenvalues --- 0.22792 0.25142 0.26547 0.27033 0.28125 Eigenvalues --- 0.29322 0.30222 0.31073 0.32157 0.32865 Eigenvalues --- 0.32952 0.33141 0.33159 0.33499 0.33729 Eigenvalues --- 0.33841 0.34120 0.43589 0.48357 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73786 -0.59710 -0.15026 0.10897 -0.07583 A33 D27 D35 D26 D34 1 -0.06463 -0.06454 -0.06123 -0.06093 0.06023 RFO step: Lambda0=2.505275465D-08 Lambda=-2.06294661D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322086 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00000 0.00000 0.00000 0.00000 2.05922 R2 2.05730 0.00000 0.00000 0.00001 0.00001 2.05731 R3 2.05460 0.00000 0.00000 0.00002 0.00002 2.05462 R4 2.85564 -0.00002 0.00000 -0.00005 -0.00005 2.85559 R5 2.06748 0.00001 0.00000 0.00001 0.00001 2.06749 R6 2.91093 -0.00001 0.00000 0.00020 0.00020 2.91112 R7 2.68064 -0.00005 0.00000 -0.00032 -0.00032 2.68032 R8 2.49528 0.00001 0.00000 -0.00047 -0.00047 2.49481 R9 2.84738 0.00003 0.00000 0.00024 0.00024 2.84761 R10 2.60698 -0.00022 0.00000 -0.00088 -0.00088 2.60609 R11 2.39224 -0.00004 0.00000 0.00070 0.00070 2.39294 R12 2.05553 0.00001 0.00000 0.00002 0.00002 2.05555 R13 2.07186 0.00000 0.00000 0.00003 0.00003 2.07188 R14 2.88108 0.00000 0.00000 -0.00003 -0.00003 2.88106 R15 2.05878 0.00001 0.00000 0.00001 0.00001 2.05879 R16 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.63631 -0.00006 0.00000 -0.00035 -0.00035 2.63596 R19 1.82170 0.00002 0.00000 -0.00006 -0.00006 1.82163 R20 2.68826 0.00010 0.00000 0.00071 0.00071 2.68896 A1 1.89096 0.00000 0.00000 0.00001 0.00001 1.89098 A2 1.89768 0.00000 0.00000 0.00004 0.00004 1.89772 A3 1.91633 0.00000 0.00000 0.00003 0.00003 1.91636 A4 1.90430 0.00000 0.00000 -0.00004 -0.00004 1.90426 A5 1.91632 0.00000 0.00000 -0.00006 -0.00006 1.91627 A6 1.93751 -0.00001 0.00000 0.00001 0.00001 1.93753 A7 1.93595 0.00001 0.00000 -0.00010 -0.00010 1.93586 A8 2.04184 0.00000 0.00000 0.00010 0.00010 2.04194 A9 1.90613 -0.00001 0.00000 0.00003 0.00003 1.90617 A10 1.85812 -0.00001 0.00000 -0.00018 -0.00018 1.85793 A11 1.90800 0.00000 0.00000 0.00006 0.00006 1.90806 A12 1.80686 0.00001 0.00000 0.00010 0.00010 1.80696 A13 1.52717 -0.00002 0.00000 0.00012 0.00012 1.52729 A14 2.08255 0.00000 0.00000 -0.00019 -0.00019 2.08235 A15 1.87854 0.00000 0.00000 -0.00007 -0.00007 1.87847 A16 1.96508 0.00000 0.00000 -0.00040 -0.00040 1.96468 A17 1.91414 0.00001 0.00000 0.00064 0.00064 1.91477 A18 2.03154 0.00000 0.00000 0.00001 0.00001 2.03155 A19 2.32470 -0.00002 0.00000 -0.00033 -0.00033 2.32437 A20 1.89160 0.00002 0.00000 0.00019 0.00019 1.89180 A21 1.88044 -0.00001 0.00000 -0.00013 -0.00013 1.88030 A22 1.98459 -0.00002 0.00000 0.00001 0.00001 1.98461 A23 1.86126 -0.00001 0.00000 -0.00016 -0.00016 1.86110 A24 1.91800 0.00001 0.00000 0.00003 0.00003 1.91803 A25 1.92344 0.00001 0.00000 0.00003 0.00003 1.92348 A26 1.95916 -0.00003 0.00000 -0.00013 -0.00013 1.95903 A27 1.92322 0.00000 0.00000 -0.00004 -0.00004 1.92318 A28 1.93406 0.00001 0.00000 0.00007 0.00007 1.93413 A29 1.88090 0.00001 0.00000 0.00009 0.00009 1.88099 A30 1.87714 0.00000 0.00000 0.00001 0.00001 1.87715 A31 1.88684 0.00000 0.00000 0.00000 0.00000 1.88685 A32 1.81172 -0.00001 0.00000 -0.00004 -0.00004 1.81168 A33 1.63465 0.00003 0.00000 0.00007 0.00007 1.63471 A34 1.92773 -0.00002 0.00000 -0.00021 -0.00021 1.92751 A35 1.75622 0.00006 0.00000 -0.00042 -0.00042 1.75580 D1 -1.08119 0.00000 0.00000 0.00021 0.00021 -1.08099 D2 1.05431 -0.00001 0.00000 -0.00005 -0.00005 1.05426 D3 3.09795 0.00000 0.00000 0.00017 0.00017 3.09812 D4 0.99607 0.00000 0.00000 0.00020 0.00020 0.99627 D5 3.13157 -0.00001 0.00000 -0.00005 -0.00005 3.13152 D6 -1.10797 0.00000 0.00000 0.00017 0.00017 -1.10780 D7 3.10316 0.00000 0.00000 0.00013 0.00013 3.10329 D8 -1.04452 -0.00001 0.00000 -0.00013 -0.00013 -1.04465 D9 0.99912 0.00000 0.00000 0.00009 0.00009 0.99921 D10 2.61541 0.00000 0.00000 -0.00011 -0.00011 2.61530 D11 -1.66739 0.00000 0.00000 -0.00055 -0.00055 -1.66794 D12 0.69803 0.00000 0.00000 -0.00082 -0.00082 0.69721 D13 -1.49246 0.00000 0.00000 -0.00032 -0.00032 -1.49279 D14 0.50792 -0.00001 0.00000 -0.00076 -0.00076 0.50715 D15 2.87334 0.00000 0.00000 -0.00103 -0.00103 2.87231 D16 0.51831 0.00000 0.00000 -0.00029 -0.00029 0.51802 D17 2.51869 -0.00001 0.00000 -0.00072 -0.00072 2.51796 D18 -1.39908 0.00000 0.00000 -0.00099 -0.00099 -1.40007 D19 -2.96084 0.00000 0.00000 -0.00023 -0.00023 -2.96107 D20 1.20128 0.00000 0.00000 -0.00017 -0.00017 1.20111 D21 -0.77362 0.00000 0.00000 -0.00004 -0.00004 -0.77365 D22 -0.14526 0.00000 0.00000 0.00081 0.00081 -0.14445 D23 -2.25443 0.00000 0.00000 0.00105 0.00105 -2.25339 D24 1.73692 0.00000 0.00000 0.00082 0.00082 1.73775 D25 2.94512 0.00000 0.00000 0.00192 0.00192 2.94704 D26 0.93739 0.00001 0.00000 0.00207 0.00207 0.93946 D27 -1.19975 0.00001 0.00000 0.00211 0.00211 -1.19764 D28 -1.58678 -0.00001 0.00000 0.00171 0.00171 -1.58507 D29 2.68868 -0.00001 0.00000 0.00186 0.00186 2.69054 D30 0.55153 -0.00001 0.00000 0.00190 0.00190 0.55343 D31 0.64461 0.00000 0.00000 0.00225 0.00225 0.64686 D32 -1.36312 0.00000 0.00000 0.00240 0.00240 -1.36072 D33 2.78292 0.00001 0.00000 0.00245 0.00245 2.78537 D34 2.95685 -0.00001 0.00000 0.00163 0.00163 2.95848 D35 1.32099 0.00000 0.00000 0.00131 0.00131 1.32229 D36 -0.93511 -0.00001 0.00000 0.00127 0.00127 -0.93384 D37 -0.30110 0.00000 0.00000 -0.00083 -0.00083 -0.30193 D38 1.03963 -0.00001 0.00000 0.00036 0.00036 1.03998 D39 3.13608 -0.00001 0.00000 0.00036 0.00036 3.13643 D40 -1.05953 -0.00001 0.00000 0.00039 0.00039 -1.05915 D41 -3.11985 0.00000 0.00000 0.00064 0.00064 -3.11921 D42 -1.02340 0.00000 0.00000 0.00064 0.00064 -1.02276 D43 1.06417 0.00001 0.00000 0.00067 0.00067 1.06485 D44 -1.07363 0.00000 0.00000 0.00049 0.00049 -1.07314 D45 1.02281 0.00000 0.00000 0.00049 0.00049 1.02331 D46 3.11039 0.00001 0.00000 0.00052 0.00052 3.11091 D47 0.61323 0.00000 0.00000 0.00039 0.00039 0.61363 D48 -1.81407 -0.00011 0.00000 -0.01634 -0.01634 -1.83041 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.024600 0.001800 NO RMS Displacement 0.003222 0.001200 NO Predicted change in Energy=-1.018947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832170 0.300423 -1.521189 2 1 0 -1.261937 0.267207 -2.449176 3 1 0 -2.789175 -0.190596 -1.689320 4 1 0 -2.007391 1.340202 -1.256080 5 6 0 -1.073926 -0.416963 -0.428537 6 1 0 -0.932303 -1.472383 -0.679580 7 6 0 0.317275 0.135341 -0.064306 8 1 0 0.106772 -0.303825 1.162780 9 6 0 1.541824 -0.475644 -0.695101 10 1 0 2.395135 0.162586 -0.476644 11 1 0 1.403635 -0.453552 -1.782526 12 6 0 1.825942 -1.899217 -0.229168 13 1 0 1.002563 -2.577560 -0.450152 14 1 0 2.716365 -2.285473 -0.722627 15 1 0 1.995648 -1.927923 0.846890 16 8 0 -1.799241 -0.316695 0.786216 17 8 0 -0.905886 -0.790051 1.747244 18 1 0 1.082632 2.370036 1.332406 19 8 0 0.238733 1.512026 -0.085436 20 8 0 1.414981 2.085467 0.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089692 0.000000 3 H 1.088681 1.766188 0.000000 4 H 1.087256 1.769321 1.772633 0.000000 5 C 1.511114 2.141592 2.140770 2.154951 0.000000 6 H 2.158914 2.503258 2.471948 3.065746 1.094071 7 C 2.601898 2.863373 3.520929 2.876819 1.540501 8 H 3.365754 3.904570 4.066179 3.608794 1.984726 9 C 3.559289 3.389644 4.452784 4.026030 2.629952 10 H 4.356625 4.156441 5.335953 4.623477 3.517468 11 H 3.332748 2.840632 4.202082 3.889704 2.823639 12 C 4.459767 4.376851 5.133298 5.122776 3.262830 13 H 4.179189 4.149308 4.648701 5.005817 2.996741 14 H 5.292801 5.032300 5.969421 5.978626 4.236051 15 H 5.022501 5.127817 5.687284 5.579197 3.651301 16 O 2.388731 3.331275 2.669110 2.638106 1.418365 17 O 3.567883 4.342177 3.964354 3.843338 2.213923 18 H 4.574098 4.921306 5.538822 4.160415 3.939419 19 O 2.796070 3.064123 3.826172 2.538701 2.358345 20 O 4.208204 4.360474 5.247189 3.906321 3.642857 6 7 8 9 10 6 H 0.000000 7 C 2.127154 0.000000 8 H 2.416505 1.320196 0.000000 9 C 2.667402 1.506893 2.353851 0.000000 10 H 3.712971 2.118554 2.853394 1.087750 0.000000 11 H 2.776889 2.116425 3.221661 1.096394 1.751578 12 C 2.827185 2.538245 2.727332 1.524590 2.153196 13 H 2.240036 2.824594 2.928116 2.183770 3.073818 14 H 3.738416 3.471220 3.780432 2.157727 2.481268 15 H 3.333245 2.811454 2.511042 2.166288 2.506304 16 O 2.058094 2.325373 1.942898 3.658179 4.406508 17 O 2.521061 2.373644 1.266291 3.472058 4.092669 18 H 4.782492 2.744164 2.851422 3.524136 3.141363 19 O 3.260526 1.379085 2.207435 2.453685 2.573733 20 O 4.415601 2.301551 2.809857 2.817961 2.358149 11 12 13 14 15 11 H 0.000000 12 C 2.163611 0.000000 13 H 2.539190 1.089466 0.000000 14 H 2.490499 1.088829 1.759737 0.000000 15 H 3.072146 1.089736 1.758000 1.763706 0.000000 16 O 4.107990 4.083789 3.806603 5.152028 4.123217 17 O 4.231595 3.549555 3.415541 4.632198 3.244116 18 H 4.216455 4.606250 5.259527 5.344718 4.420608 19 O 2.846157 3.765166 4.176263 4.578829 3.973566 20 O 3.396499 4.066974 4.771474 4.714800 4.072337 16 17 18 19 20 16 O 0.000000 17 O 1.394892 0.000000 18 H 3.977692 3.756653 0.000000 19 O 2.873558 3.157282 1.859737 0.000000 20 O 4.024851 3.908653 0.963966 1.422938 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 -1.829768 0.262482 -1.522995 2 1 0 -1.256830 0.224120 -2.449115 3 1 0 -2.782812 -0.236982 -1.688731 4 1 0 -2.013069 1.303567 -1.268693 5 6 0 -1.069383 -0.438610 -0.421290 6 1 0 -0.919606 -1.495434 -0.661458 7 6 0 0.316884 0.127172 -0.058941 8 1 0 0.106216 -0.301284 1.171896 9 6 0 1.547422 -0.481308 -0.680435 10 1 0 2.395596 0.165117 -0.466110 11 1 0 1.411993 -0.470992 -1.768383 12 6 0 1.840382 -1.898129 -0.199634 13 1 0 1.022430 -2.584476 -0.416010 14 1 0 2.734841 -2.282913 -0.686904 15 1 0 2.007404 -1.914947 0.877096 16 8 0 -1.798642 -0.331459 0.790509 17 8 0 -0.904530 -0.788884 1.758523 18 1 0 1.062627 2.381008 1.317476 19 8 0 0.228636 1.502986 -0.093961 20 8 0 1.399285 2.090304 0.462268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6412838 1.3409920 1.1216054 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 513.5059369652 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 = 513.4939964644 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000306 0.000167 0.000775 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.809935959 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 -0.000000941 -0.000000004 -0.000002487 2 1 0.000001263 0.000003340 0.000000802 3 1 0.000001316 0.000000174 -0.000002408 4 1 -0.000001171 -0.000000028 0.000000378 5 6 0.000013147 0.000004936 -0.000025461 6 1 -0.000003604 -0.000000031 0.000004100 7 6 0.000001746 -0.000019433 0.000000916 8 1 0.000005626 0.000003300 -0.000014017 9 6 -0.000002915 0.000003374 -0.000004904 10 1 0.000001371 0.000000018 -0.000004054 11 1 0.000001420 -0.000005180 0.000000931 12 6 0.000002826 0.000000568 0.000003295 13 1 -0.000001794 0.000000237 0.000001701 14 1 -0.000001593 -0.000001829 0.000000806 15 1 -0.000001164 -0.000000798 0.000000777 16 8 -0.000005090 0.000005333 0.000006660 17 8 -0.000011018 -0.000009421 0.000026542 18 1 -0.000004924 0.000002029 -0.000007327 19 8 0.000027916 0.000036434 0.000031532 20 8 -0.000022415 -0.000023020 -0.000017781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036434 RMS 0.000010952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042232 RMS 0.000005902 Search for a saddle point. Step number 6 out of a maximum of 113 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09510 0.00115 0.00200 0.00257 0.00374 Eigenvalues --- 0.00504 0.01038 0.01192 0.02545 0.02756 Eigenvalues --- 0.03339 0.03459 0.03776 0.04341 0.04429 Eigenvalues --- 0.04450 0.04554 0.04845 0.06270 0.07100 Eigenvalues --- 0.07135 0.09297 0.10928 0.11328 0.12035 Eigenvalues --- 0.12276 0.12719 0.14359 0.14756 0.15270 Eigenvalues --- 0.16029 0.16435 0.17434 0.20337 0.20488 Eigenvalues --- 0.22793 0.25143 0.26554 0.27061 0.28130 Eigenvalues --- 0.29360 0.30224 0.31088 0.32180 0.32864 Eigenvalues --- 0.32952 0.33142 0.33159 0.33499 0.33729 Eigenvalues --- 0.33842 0.34120 0.43581 0.48358 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73789 -0.59717 -0.15011 0.10913 -0.07592 A33 D27 D34 D26 D35 1 -0.06465 -0.06383 0.06140 -0.06031 -0.06030 RFO step: Lambda0=1.624853536D-09 Lambda=-1.07312299D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108531 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R2 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R3 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R4 2.85559 0.00000 0.00000 0.00001 0.00001 2.85560 R5 2.06749 0.00000 0.00000 0.00001 0.00001 2.06751 R6 2.91112 0.00000 0.00000 -0.00005 -0.00005 2.91108 R7 2.68032 0.00002 0.00000 0.00006 0.00006 2.68038 R8 2.49481 0.00000 0.00000 0.00006 0.00006 2.49487 R9 2.84761 0.00000 0.00000 0.00000 0.00000 2.84762 R10 2.60609 0.00002 0.00000 0.00009 0.00009 2.60618 R11 2.39294 0.00002 0.00000 0.00001 0.00001 2.39295 R12 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 R13 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R14 2.88106 0.00000 0.00000 0.00002 0.00002 2.88108 R15 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 R16 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.63596 0.00001 0.00000 0.00008 0.00008 2.63604 R19 1.82163 0.00000 0.00000 -0.00002 -0.00002 1.82161 R20 2.68896 -0.00004 0.00000 -0.00021 -0.00021 2.68875 A1 1.89098 0.00000 0.00000 0.00001 0.00001 1.89099 A2 1.89772 0.00000 0.00000 -0.00002 -0.00002 1.89770 A3 1.91636 0.00000 0.00000 0.00001 0.00001 1.91637 A4 1.90426 0.00000 0.00000 0.00000 0.00000 1.90426 A5 1.91627 0.00000 0.00000 0.00004 0.00004 1.91630 A6 1.93753 0.00000 0.00000 -0.00004 -0.00004 1.93749 A7 1.93586 0.00000 0.00000 0.00002 0.00002 1.93588 A8 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 A9 1.90617 0.00000 0.00000 -0.00001 -0.00001 1.90616 A10 1.85793 0.00000 0.00000 -0.00003 -0.00003 1.85790 A11 1.90806 0.00000 0.00000 -0.00002 -0.00002 1.90804 A12 1.80696 0.00000 0.00000 0.00004 0.00004 1.80700 A13 1.52729 0.00000 0.00000 0.00000 0.00000 1.52729 A14 2.08235 0.00000 0.00000 -0.00018 -0.00018 2.08218 A15 1.87847 0.00000 0.00000 0.00002 0.00002 1.87849 A16 1.96468 0.00000 0.00000 0.00008 0.00008 1.96476 A17 1.91477 0.00000 0.00000 -0.00004 -0.00004 1.91473 A18 2.03155 0.00000 0.00000 0.00010 0.00010 2.03164 A19 2.32437 0.00001 0.00000 0.00006 0.00006 2.32443 A20 1.89180 0.00000 0.00000 0.00011 0.00011 1.89191 A21 1.88030 0.00000 0.00000 0.00004 0.00004 1.88034 A22 1.98461 0.00000 0.00000 -0.00013 -0.00013 1.98448 A23 1.86110 0.00000 0.00000 0.00004 0.00004 1.86114 A24 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A25 1.92348 0.00000 0.00000 -0.00005 -0.00005 1.92343 A26 1.95903 0.00000 0.00000 -0.00003 -0.00003 1.95899 A27 1.92318 0.00000 0.00000 0.00004 0.00004 1.92322 A28 1.93413 0.00000 0.00000 -0.00004 -0.00004 1.93409 A29 1.88099 0.00000 0.00000 0.00004 0.00004 1.88103 A30 1.87715 0.00000 0.00000 -0.00002 -0.00002 1.87713 A31 1.88685 0.00000 0.00000 0.00002 0.00002 1.88686 A32 1.81168 0.00001 0.00000 0.00003 0.00003 1.81171 A33 1.63471 -0.00001 0.00000 -0.00005 -0.00005 1.63466 A34 1.92751 -0.00001 0.00000 0.00000 0.00000 1.92752 A35 1.75580 -0.00001 0.00000 -0.00008 -0.00008 1.75572 D1 -1.08099 0.00000 0.00000 -0.00074 -0.00074 -1.08172 D2 1.05426 0.00000 0.00000 -0.00077 -0.00077 1.05349 D3 3.09812 0.00000 0.00000 -0.00072 -0.00072 3.09740 D4 0.99627 0.00000 0.00000 -0.00069 -0.00069 0.99558 D5 3.13152 0.00000 0.00000 -0.00072 -0.00072 3.13080 D6 -1.10780 0.00000 0.00000 -0.00067 -0.00067 -1.10848 D7 3.10329 0.00000 0.00000 -0.00069 -0.00069 3.10260 D8 -1.04465 0.00000 0.00000 -0.00072 -0.00072 -1.04537 D9 0.99921 0.00000 0.00000 -0.00067 -0.00067 0.99854 D10 2.61530 0.00000 0.00000 -0.00008 -0.00008 2.61522 D11 -1.66794 0.00000 0.00000 -0.00002 -0.00002 -1.66797 D12 0.69721 0.00000 0.00000 -0.00004 -0.00004 0.69717 D13 -1.49279 0.00000 0.00000 -0.00008 -0.00008 -1.49287 D14 0.50715 0.00000 0.00000 -0.00002 -0.00002 0.50713 D15 2.87231 0.00000 0.00000 -0.00004 -0.00004 2.87227 D16 0.51802 0.00000 0.00000 -0.00010 -0.00010 0.51792 D17 2.51796 0.00000 0.00000 -0.00004 -0.00004 2.51792 D18 -1.40007 0.00000 0.00000 -0.00006 -0.00006 -1.40013 D19 -2.96107 0.00000 0.00000 0.00006 0.00006 -2.96102 D20 1.20111 0.00000 0.00000 0.00005 0.00005 1.20117 D21 -0.77365 0.00000 0.00000 0.00008 0.00008 -0.77357 D22 -0.14445 0.00000 0.00000 0.00012 0.00012 -0.14434 D23 -2.25339 0.00000 0.00000 0.00029 0.00029 -2.25309 D24 1.73775 0.00000 0.00000 0.00013 0.00013 1.73788 D25 2.94704 0.00000 0.00000 -0.00168 -0.00168 2.94537 D26 0.93946 0.00000 0.00000 -0.00180 -0.00180 0.93766 D27 -1.19764 0.00000 0.00000 -0.00168 -0.00168 -1.19932 D28 -1.58507 0.00000 0.00000 -0.00172 -0.00172 -1.58679 D29 2.69054 0.00000 0.00000 -0.00184 -0.00184 2.68870 D30 0.55343 0.00000 0.00000 -0.00172 -0.00172 0.55171 D31 0.64686 0.00000 0.00000 -0.00161 -0.00161 0.64525 D32 -1.36072 0.00000 0.00000 -0.00174 -0.00174 -1.36245 D33 2.78537 0.00000 0.00000 -0.00162 -0.00162 2.78375 D34 2.95848 0.00000 0.00000 0.00080 0.00080 2.95928 D35 1.32229 0.00000 0.00000 0.00081 0.00081 1.32310 D36 -0.93384 0.00000 0.00000 0.00065 0.00065 -0.93319 D37 -0.30193 0.00000 0.00000 -0.00007 -0.00007 -0.30199 D38 1.03998 0.00000 0.00000 -0.00084 -0.00084 1.03914 D39 3.13643 0.00000 0.00000 -0.00079 -0.00079 3.13564 D40 -1.05915 0.00000 0.00000 -0.00077 -0.00077 -1.05991 D41 -3.11921 0.00000 0.00000 -0.00079 -0.00079 -3.12000 D42 -1.02276 0.00000 0.00000 -0.00074 -0.00074 -1.02350 D43 1.06485 0.00000 0.00000 -0.00072 -0.00072 1.06413 D44 -1.07314 0.00000 0.00000 -0.00077 -0.00077 -1.07391 D45 1.02331 0.00000 0.00000 -0.00072 -0.00072 1.02259 D46 3.11091 0.00000 0.00000 -0.00070 -0.00070 3.11022 D47 0.61363 0.00000 0.00000 -0.00005 -0.00005 0.61358 D48 -1.83041 -0.00001 0.00000 -0.00209 -0.00209 -1.83250 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005118 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-5.284372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832216 0.301080 -1.521228 2 1 0 -1.261580 0.268994 -2.449006 3 1 0 -2.788946 -0.190176 -1.690219 4 1 0 -2.007972 1.340539 -1.255217 5 6 0 -1.074100 -0.416963 -0.428912 6 1 0 -0.932516 -1.472263 -0.680511 7 6 0 0.317102 0.135014 -0.064300 8 1 0 0.106433 -0.304714 1.162588 9 6 0 1.541490 -0.475927 -0.695459 10 1 0 2.394718 0.162818 -0.478225 11 1 0 1.402491 -0.454964 -1.782801 12 6 0 1.826471 -1.898965 -0.228389 13 1 0 1.002834 -2.577625 -0.447444 14 1 0 2.716246 -2.285667 -0.722668 15 1 0 1.997675 -1.926445 0.847462 16 8 0 -1.799537 -0.317335 0.785859 17 8 0 -0.906264 -0.791214 1.746767 18 1 0 1.083091 2.370697 1.332052 19 8 0 0.238715 1.511764 -0.084733 20 8 0 1.415341 2.084760 0.473533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089692 0.000000 3 H 1.088679 1.766194 0.000000 4 H 1.087257 1.769306 1.772635 0.000000 5 C 1.511118 2.141603 2.140800 2.154927 0.000000 6 H 2.158936 2.503564 2.471758 3.065737 1.094077 7 C 2.601881 2.863043 3.520923 2.877073 1.540475 8 H 3.365741 3.904384 4.066306 3.608788 1.984725 9 C 3.559146 3.389253 4.452401 4.026358 2.629797 10 H 4.355908 4.154968 5.335157 4.623248 3.517282 11 H 3.332169 2.839933 4.200813 3.890172 2.822758 12 C 4.460675 4.378041 5.134100 5.123643 3.263411 13 H 4.180605 4.151754 4.649946 5.006941 2.997074 14 H 5.293152 5.032855 5.969454 5.979232 4.236161 15 H 5.024005 5.129269 5.689130 5.580292 3.652871 16 O 2.388755 3.331295 2.669468 2.637798 1.418398 17 O 3.567952 4.342212 3.964670 3.843181 2.214004 18 H 4.574225 4.920471 5.539391 4.160512 3.940243 19 O 2.796074 3.063519 3.826345 2.539085 2.358375 20 O 4.207994 4.359375 5.247207 3.906599 3.642848 6 7 8 9 10 6 H 0.000000 7 C 2.127111 0.000000 8 H 2.416527 1.320226 0.000000 9 C 2.667136 1.506895 2.353941 0.000000 10 H 3.712801 2.118630 2.854313 1.087743 0.000000 11 H 2.775284 2.116457 3.221438 1.096392 1.751595 12 C 2.828162 2.538147 2.726717 1.524600 2.153201 13 H 2.240921 2.824081 2.926066 2.183757 3.073811 14 H 3.738565 3.471172 3.780144 2.157765 2.481575 15 H 3.335717 2.811627 2.511197 2.166267 2.506015 16 O 2.058112 2.325414 1.942886 3.658129 4.406838 17 O 2.521150 2.373708 1.266295 3.472085 4.093562 18 H 4.783453 2.744962 2.853139 3.524797 3.142005 19 O 3.260544 1.379131 2.207465 2.453798 2.573487 20 O 4.415502 2.301500 2.810271 2.817725 2.357728 11 12 13 14 15 11 H 0.000000 12 C 2.163584 0.000000 13 H 2.539408 1.089469 0.000000 14 H 2.490243 1.088829 1.759764 0.000000 15 H 3.072098 1.089735 1.757989 1.763716 0.000000 16 O 4.107303 4.083894 3.805684 5.151920 4.124542 17 O 4.230989 3.549113 3.413281 4.631855 3.245052 18 H 4.217664 4.606257 5.259176 5.345165 4.420036 19 O 2.847074 3.764928 4.175948 4.578821 3.972935 20 O 3.397265 4.065931 4.770345 4.714221 4.070467 16 17 18 19 20 16 O 0.000000 17 O 1.394935 0.000000 18 H 3.979118 3.758617 0.000000 19 O 2.873674 3.157385 1.859574 0.000000 20 O 4.025300 3.909246 0.963953 1.422826 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 -1.830149 0.264486 -1.522396 2 1 0 -1.257047 0.227913 -2.448487 3 1 0 -2.782961 -0.235093 -1.689109 4 1 0 -2.013914 1.305076 -1.266404 5 6 0 -1.069621 -0.438059 -0.421711 6 1 0 -0.919952 -1.494597 -0.663227 7 6 0 0.316744 0.127128 -0.058918 8 1 0 0.106215 -0.302767 1.171473 9 6 0 1.546960 -0.480881 -0.681516 10 1 0 2.395110 0.165887 -0.468168 11 1 0 1.410460 -0.470922 -1.769331 12 6 0 1.840883 -1.897495 -0.200663 13 1 0 1.022610 -2.583981 -0.415393 14 1 0 2.734574 -2.282398 -0.689247 15 1 0 2.009662 -1.913847 0.875798 16 8 0 -1.798696 -0.332405 0.790369 17 8 0 -0.904426 -0.791052 1.757720 18 1 0 1.063475 2.380966 1.318552 19 8 0 0.228652 1.503040 -0.092240 20 8 0 1.399828 2.089503 0.463496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6415338 1.3408773 1.1215056 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 513.5031372368 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 = 513.4911970178 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000442 -0.000078 0.000009 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.809935997 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000000874 -0.000000272 -0.000000839 2 1 0.000000850 0.000000832 0.000000153 3 1 0.000000796 0.000000742 -0.000000599 4 1 0.000000485 0.000000538 -0.000000112 5 6 -0.000004756 0.000001784 0.000004727 6 1 0.000000503 -0.000000183 0.000000625 7 6 -0.000006340 0.000021110 0.000002403 8 1 0.000001036 -0.000003546 -0.000001090 9 6 0.000002981 -0.000001501 -0.000000580 10 1 0.000001288 0.000000006 -0.000001724 11 1 -0.000000747 -0.000002171 0.000001081 12 6 0.000000807 -0.000000501 0.000001147 13 1 -0.000002585 0.000000686 0.000000919 14 1 -0.000001214 -0.000001322 0.000000860 15 1 -0.000001115 -0.000000571 0.000000612 16 8 0.000007025 0.000000654 0.000001257 17 8 -0.000005527 0.000003621 -0.000007088 18 1 0.000004440 0.000001434 0.000002135 19 8 -0.000016823 -0.000030269 -0.000014039 20 8 0.000018023 0.000008929 0.000010153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030269 RMS 0.000006676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026295 RMS 0.000003537 Search for a saddle point. Step number 7 out of a maximum of 113 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09551 0.00068 0.00187 0.00247 0.00382 Eigenvalues --- 0.00525 0.01036 0.01193 0.02547 0.02761 Eigenvalues --- 0.03338 0.03461 0.03777 0.04341 0.04428 Eigenvalues --- 0.04450 0.04554 0.04845 0.06270 0.07100 Eigenvalues --- 0.07135 0.09297 0.10929 0.11327 0.12034 Eigenvalues --- 0.12276 0.12720 0.14356 0.14757 0.15270 Eigenvalues --- 0.16027 0.16436 0.17425 0.20337 0.20491 Eigenvalues --- 0.22790 0.25143 0.26558 0.27080 0.28127 Eigenvalues --- 0.29369 0.30230 0.31092 0.32206 0.32865 Eigenvalues --- 0.32952 0.33142 0.33159 0.33500 0.33730 Eigenvalues --- 0.33842 0.34121 0.43585 0.48356 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73810 -0.59678 -0.14970 0.10918 -0.07566 A33 D27 D34 D26 D35 1 -0.06509 -0.06384 0.06182 -0.06042 -0.06000 RFO step: Lambda0=5.973416206D-13 Lambda=-2.28985798D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088886 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R2 2.05731 0.00000 0.00000 0.00000 0.00000 2.05730 R3 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R4 2.85560 0.00000 0.00000 0.00000 0.00000 2.85560 R5 2.06751 0.00000 0.00000 0.00002 0.00002 2.06752 R6 2.91108 0.00000 0.00000 0.00002 0.00002 2.91110 R7 2.68038 0.00000 0.00000 -0.00006 -0.00006 2.68033 R8 2.49487 0.00000 0.00000 -0.00001 -0.00001 2.49486 R9 2.84762 0.00000 0.00000 0.00004 0.00004 2.84766 R10 2.60618 -0.00002 0.00000 -0.00010 -0.00010 2.60608 R11 2.39295 0.00000 0.00000 0.00002 0.00002 2.39297 R12 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 R13 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R14 2.88108 0.00000 0.00000 0.00000 0.00000 2.88108 R15 2.05880 0.00000 0.00000 0.00001 0.00001 2.05880 R16 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.63604 -0.00001 0.00000 -0.00005 -0.00005 2.63600 R19 1.82161 0.00000 0.00000 0.00001 0.00001 1.82161 R20 2.68875 0.00003 0.00000 0.00015 0.00015 2.68890 A1 1.89099 0.00000 0.00000 0.00001 0.00001 1.89100 A2 1.89770 0.00000 0.00000 -0.00001 -0.00001 1.89769 A3 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A4 1.90426 0.00000 0.00000 0.00000 0.00000 1.90427 A5 1.91630 0.00000 0.00000 0.00001 0.00001 1.91632 A6 1.93749 0.00000 0.00000 -0.00001 -0.00001 1.93747 A7 1.93588 0.00000 0.00000 0.00001 0.00001 1.93588 A8 2.04194 0.00000 0.00000 -0.00001 -0.00001 2.04193 A9 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A10 1.85790 0.00000 0.00000 -0.00006 -0.00006 1.85784 A11 1.90804 0.00000 0.00000 0.00003 0.00003 1.90807 A12 1.80700 0.00000 0.00000 0.00002 0.00002 1.80702 A13 1.52729 0.00000 0.00000 -0.00003 -0.00003 1.52726 A14 2.08218 0.00000 0.00000 -0.00013 -0.00013 2.08204 A15 1.87849 0.00000 0.00000 0.00004 0.00004 1.87853 A16 1.96476 0.00000 0.00000 -0.00004 -0.00004 1.96472 A17 1.91473 0.00000 0.00000 0.00008 0.00008 1.91481 A18 2.03164 0.00000 0.00000 0.00007 0.00007 2.03171 A19 2.32443 0.00000 0.00000 -0.00002 -0.00002 2.32441 A20 1.89191 0.00000 0.00000 0.00006 0.00006 1.89197 A21 1.88034 0.00000 0.00000 -0.00002 -0.00002 1.88032 A22 1.98448 0.00000 0.00000 -0.00008 -0.00008 1.98440 A23 1.86114 0.00000 0.00000 0.00004 0.00004 1.86117 A24 1.91803 0.00000 0.00000 0.00004 0.00004 1.91807 A25 1.92343 0.00000 0.00000 -0.00004 -0.00004 1.92339 A26 1.95899 0.00000 0.00000 -0.00005 -0.00005 1.95895 A27 1.92322 0.00000 0.00000 0.00004 0.00004 1.92326 A28 1.93409 0.00000 0.00000 -0.00003 -0.00003 1.93406 A29 1.88103 0.00000 0.00000 0.00004 0.00004 1.88107 A30 1.87713 0.00000 0.00000 -0.00002 -0.00002 1.87712 A31 1.88686 0.00000 0.00000 0.00001 0.00001 1.88687 A32 1.81171 0.00000 0.00000 -0.00002 -0.00002 1.81169 A33 1.63466 0.00000 0.00000 0.00001 0.00001 1.63467 A34 1.92752 0.00000 0.00000 -0.00004 -0.00004 1.92748 A35 1.75572 0.00001 0.00000 0.00001 0.00001 1.75573 D1 -1.08172 0.00000 0.00000 -0.00018 -0.00018 -1.08190 D2 1.05349 0.00000 0.00000 -0.00026 -0.00026 1.05323 D3 3.09740 0.00000 0.00000 -0.00023 -0.00023 3.09717 D4 0.99558 0.00000 0.00000 -0.00016 -0.00016 0.99542 D5 3.13080 0.00000 0.00000 -0.00025 -0.00025 3.13055 D6 -1.10848 0.00000 0.00000 -0.00022 -0.00022 -1.10870 D7 3.10260 0.00000 0.00000 -0.00016 -0.00016 3.10244 D8 -1.04537 0.00000 0.00000 -0.00025 -0.00025 -1.04562 D9 0.99854 0.00000 0.00000 -0.00022 -0.00022 0.99833 D10 2.61522 0.00000 0.00000 0.00005 0.00005 2.61527 D11 -1.66797 0.00000 0.00000 -0.00004 -0.00004 -1.66801 D12 0.69717 0.00000 0.00000 -0.00002 -0.00002 0.69715 D13 -1.49287 0.00000 0.00000 0.00000 0.00000 -1.49287 D14 0.50713 0.00000 0.00000 -0.00009 -0.00009 0.50704 D15 2.87227 0.00000 0.00000 -0.00008 -0.00008 2.87220 D16 0.51792 0.00000 0.00000 0.00001 0.00001 0.51793 D17 2.51792 0.00000 0.00000 -0.00008 -0.00008 2.51784 D18 -1.40013 0.00000 0.00000 -0.00006 -0.00006 -1.40019 D19 -2.96102 0.00000 0.00000 -0.00005 -0.00005 -2.96106 D20 1.20117 0.00000 0.00000 -0.00009 -0.00009 1.20108 D21 -0.77357 0.00000 0.00000 -0.00004 -0.00004 -0.77361 D22 -0.14434 0.00000 0.00000 0.00003 0.00003 -0.14431 D23 -2.25309 0.00000 0.00000 0.00020 0.00020 -2.25290 D24 1.73788 0.00000 0.00000 0.00007 0.00007 1.73795 D25 2.94537 0.00000 0.00000 -0.00133 -0.00133 2.94404 D26 0.93766 0.00000 0.00000 -0.00139 -0.00139 0.93628 D27 -1.19932 0.00000 0.00000 -0.00128 -0.00128 -1.20060 D28 -1.58679 0.00000 0.00000 -0.00145 -0.00145 -1.58824 D29 2.68870 0.00000 0.00000 -0.00152 -0.00152 2.68718 D30 0.55171 0.00000 0.00000 -0.00140 -0.00140 0.55031 D31 0.64525 0.00000 0.00000 -0.00132 -0.00132 0.64393 D32 -1.36245 0.00000 0.00000 -0.00138 -0.00138 -1.36384 D33 2.78375 0.00000 0.00000 -0.00127 -0.00127 2.78248 D34 2.95928 0.00000 0.00000 -0.00003 -0.00003 2.95925 D35 1.32310 0.00000 0.00000 -0.00005 -0.00005 1.32305 D36 -0.93319 0.00000 0.00000 -0.00012 -0.00012 -0.93331 D37 -0.30199 0.00000 0.00000 -0.00005 -0.00005 -0.30204 D38 1.03914 0.00000 0.00000 -0.00088 -0.00088 1.03827 D39 3.13564 0.00000 0.00000 -0.00083 -0.00083 3.13482 D40 -1.05991 0.00000 0.00000 -0.00080 -0.00080 -1.06072 D41 -3.12000 0.00000 0.00000 -0.00082 -0.00082 -3.12082 D42 -1.02350 0.00000 0.00000 -0.00077 -0.00077 -1.02427 D43 1.06413 0.00000 0.00000 -0.00075 -0.00075 1.06339 D44 -1.07391 0.00000 0.00000 -0.00077 -0.00077 -1.07468 D45 1.02259 0.00000 0.00000 -0.00072 -0.00072 1.02187 D46 3.11022 0.00000 0.00000 -0.00070 -0.00070 3.10952 D47 0.61358 0.00000 0.00000 0.00004 0.00004 0.61362 D48 -1.83250 0.00000 0.00000 0.00023 0.00023 -1.83227 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004693 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-1.144899D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832308 0.301512 -1.521350 2 1 0 -1.261544 0.269868 -2.449064 3 1 0 -2.788964 -0.189771 -1.690666 4 1 0 -2.008204 1.340846 -1.254937 5 6 0 -1.074255 -0.416879 -0.429223 6 1 0 -0.932665 -1.472110 -0.681143 7 6 0 0.316992 0.134917 -0.064458 8 1 0 0.106290 -0.305190 1.162284 9 6 0 1.541246 -0.476105 -0.695846 10 1 0 2.394399 0.163110 -0.479714 11 1 0 1.401529 -0.456175 -1.783115 12 6 0 1.826922 -1.898654 -0.227714 13 1 0 1.002980 -2.577529 -0.444961 14 1 0 2.716052 -2.285853 -0.722762 15 1 0 1.999533 -1.925006 0.847940 16 8 0 -1.799679 -0.317584 0.785549 17 8 0 -0.906452 -0.791844 1.746277 18 1 0 1.083330 2.369896 1.332632 19 8 0 0.238761 1.511628 -0.084542 20 8 0 1.415515 2.084330 0.473960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089691 0.000000 3 H 1.088678 1.766196 0.000000 4 H 1.087258 1.769303 1.772636 0.000000 5 C 1.511116 2.141602 2.140805 2.154916 0.000000 6 H 2.158945 2.503637 2.471716 3.065738 1.094086 7 C 2.601879 2.862924 3.520929 2.877158 1.540487 8 H 3.365730 3.904292 4.066343 3.608806 1.984705 9 C 3.559074 3.389082 4.452232 4.026473 2.629723 10 H 4.355365 4.153992 5.334621 4.622872 3.517172 11 H 3.331712 2.839469 4.199970 3.890313 2.822069 12 C 4.461411 4.378984 5.134873 5.124231 3.263908 13 H 4.181668 4.153573 4.651023 5.007690 2.997259 14 H 5.293370 5.033199 5.969556 5.979527 4.236231 15 H 5.025328 5.130529 5.690806 5.581204 3.654281 16 O 2.388751 3.331278 2.669582 2.637700 1.418369 17 O 3.567915 4.342143 3.964710 3.843112 2.213945 18 H 4.574316 4.920343 5.539576 4.160774 3.940232 19 O 2.796090 3.063306 3.826423 2.539260 2.358380 20 O 4.208094 4.359242 5.247361 3.906879 3.642903 6 7 8 9 10 6 H 0.000000 7 C 2.127082 0.000000 8 H 2.416475 1.320222 0.000000 9 C 2.666923 1.506916 2.353924 0.000000 10 H 3.712664 2.118691 2.854979 1.087740 0.000000 11 H 2.773973 2.116457 3.221151 1.096390 1.751616 12 C 2.828932 2.538100 2.726132 1.524600 2.153231 13 H 2.241529 2.823602 2.924178 2.183726 3.073818 14 H 3.738588 3.471164 3.779852 2.157795 2.481924 15 H 3.337813 2.811885 2.511371 2.166246 2.505756 16 O 2.058113 2.325417 1.942884 3.658065 4.407068 17 O 2.521074 2.373702 1.266304 3.472014 4.094214 18 H 4.783361 2.744862 2.853018 3.524788 3.142198 19 O 3.260501 1.379079 2.207477 2.453822 2.573216 20 O 4.415482 2.301490 2.810278 2.817815 2.357710 11 12 13 14 15 11 H 0.000000 12 C 2.163556 0.000000 13 H 2.539614 1.089472 0.000000 14 H 2.489988 1.088828 1.759791 0.000000 15 H 3.072055 1.089735 1.757981 1.763722 0.000000 16 O 4.106699 4.083959 3.804787 5.151787 4.125737 17 O 4.230372 3.548662 3.411176 4.631495 3.245891 18 H 4.218508 4.605228 5.257691 5.344757 4.418206 19 O 2.847706 3.764675 4.175541 4.578772 3.972443 20 O 3.398345 4.065189 4.769437 4.714025 4.068871 16 17 18 19 20 16 O 0.000000 17 O 1.394910 0.000000 18 H 3.979145 3.758582 0.000000 19 O 2.873728 3.157435 1.859652 0.000000 20 O 4.025388 3.909309 0.963956 1.422906 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 -1.830727 0.265332 -1.521825 2 1 0 -1.257782 0.229593 -2.448046 3 1 0 -2.783456 -0.234333 -1.688743 4 1 0 -2.014674 1.305688 -1.265011 5 6 0 -1.069835 -0.437857 -0.421807 6 1 0 -0.920109 -1.494228 -0.664058 7 6 0 0.316621 0.127189 -0.059092 8 1 0 0.106495 -0.303541 1.171072 9 6 0 1.546584 -0.480541 -0.682512 10 1 0 2.394648 0.166712 -0.470306 11 1 0 1.409035 -0.471257 -1.770199 12 6 0 1.841513 -1.896785 -0.201184 13 1 0 1.022948 -2.583495 -0.414091 14 1 0 2.734458 -2.281920 -0.690945 15 1 0 2.012026 -1.912356 0.875015 16 8 0 -1.798532 -0.333046 0.790541 17 8 0 -0.903950 -0.792308 1.757276 18 1 0 1.063865 2.379940 1.319678 19 8 0 0.228512 1.503067 -0.091557 20 8 0 1.399921 2.089183 0.464261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6417345 1.3407898 1.1214856 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 513.5041088601 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 = 513.4921682556 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000112 -0.000057 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.809935980 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000383 0.000000521 -0.000000788 2 1 0.000000554 0.000000233 -0.000000329 3 1 0.000000144 0.000001094 -0.000000425 4 1 0.000000854 0.000000895 -0.000000501 5 6 0.000003274 0.000001914 -0.000005405 6 1 -0.000000763 0.000000229 0.000000656 7 6 0.000000148 -0.000005508 -0.000001490 8 1 -0.000000217 -0.000000438 0.000000596 9 6 -0.000000409 0.000000105 -0.000000883 10 1 0.000000717 -0.000001636 -0.000000107 11 1 0.000000073 -0.000000618 0.000000263 12 6 -0.000000567 -0.000000949 0.000000549 13 1 -0.000001433 -0.000000314 0.000000262 14 1 -0.000000653 -0.000001240 0.000001206 15 1 -0.000001481 -0.000000685 0.000000796 16 8 -0.000005629 0.000003162 -0.000001805 17 8 0.000002807 -0.000000831 0.000008902 18 1 -0.000000063 -0.000000823 -0.000001467 19 8 0.000014725 0.000012708 0.000007665 20 8 -0.000012466 -0.000007818 -0.000007695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014725 RMS 0.000003971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018695 RMS 0.000002194 Search for a saddle point. Step number 8 out of a maximum of 113 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09575 0.00080 0.00182 0.00246 0.00385 Eigenvalues --- 0.00511 0.01029 0.01193 0.02550 0.02765 Eigenvalues --- 0.03338 0.03462 0.03776 0.04341 0.04428 Eigenvalues --- 0.04449 0.04554 0.04845 0.06270 0.07100 Eigenvalues --- 0.07135 0.09296 0.10929 0.11328 0.12034 Eigenvalues --- 0.12276 0.12723 0.14352 0.14753 0.15269 Eigenvalues --- 0.16023 0.16434 0.17448 0.20329 0.20491 Eigenvalues --- 0.22791 0.25132 0.26562 0.27113 0.28132 Eigenvalues --- 0.29415 0.30234 0.31105 0.32219 0.32865 Eigenvalues --- 0.32953 0.33142 0.33159 0.33500 0.33731 Eigenvalues --- 0.33844 0.34121 0.43589 0.48357 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73821 -0.59650 -0.14975 0.10916 -0.07565 A33 D27 D34 D35 D26 1 -0.06522 -0.06296 0.06181 -0.06010 -0.05965 RFO step: Lambda0=1.776591374D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023272 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R2 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 R3 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R4 2.85560 0.00000 0.00000 0.00000 0.00000 2.85560 R5 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R6 2.91110 0.00000 0.00000 -0.00002 -0.00002 2.91108 R7 2.68033 0.00000 0.00000 0.00002 0.00002 2.68035 R8 2.49486 0.00000 0.00000 0.00001 0.00001 2.49486 R9 2.84766 0.00000 0.00000 -0.00001 -0.00001 2.84765 R10 2.60608 0.00000 0.00000 0.00003 0.00003 2.60611 R11 2.39297 0.00000 0.00000 0.00001 0.00001 2.39298 R12 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R13 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R14 2.88108 0.00000 0.00000 0.00000 0.00000 2.88108 R15 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R16 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.63600 0.00001 0.00000 0.00003 0.00003 2.63603 R19 1.82161 0.00000 0.00000 0.00000 0.00000 1.82161 R20 2.68890 -0.00002 0.00000 -0.00007 -0.00007 2.68883 A1 1.89100 0.00000 0.00000 0.00000 0.00000 1.89100 A2 1.89769 0.00000 0.00000 0.00000 0.00000 1.89769 A3 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A4 1.90427 0.00000 0.00000 0.00000 0.00000 1.90427 A5 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A6 1.93747 0.00000 0.00000 0.00000 0.00000 1.93747 A7 1.93588 0.00000 0.00000 0.00000 0.00000 1.93589 A8 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 A9 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A10 1.85784 0.00000 0.00000 0.00002 0.00002 1.85786 A11 1.90807 0.00000 0.00000 -0.00001 -0.00001 1.90806 A12 1.80702 0.00000 0.00000 -0.00001 -0.00001 1.80701 A13 1.52726 0.00000 0.00000 0.00000 0.00000 1.52726 A14 2.08204 0.00000 0.00000 0.00003 0.00003 2.08208 A15 1.87853 0.00000 0.00000 -0.00001 -0.00001 1.87852 A16 1.96472 0.00000 0.00000 0.00003 0.00003 1.96475 A17 1.91481 0.00000 0.00000 -0.00003 -0.00003 1.91477 A18 2.03171 0.00000 0.00000 -0.00002 -0.00002 2.03169 A19 2.32441 0.00000 0.00000 0.00001 0.00001 2.32442 A20 1.89197 0.00000 0.00000 -0.00001 -0.00001 1.89196 A21 1.88032 0.00000 0.00000 0.00000 0.00000 1.88033 A22 1.98440 0.00000 0.00000 0.00001 0.00001 1.98441 A23 1.86117 0.00000 0.00000 -0.00001 -0.00001 1.86116 A24 1.91807 0.00000 0.00000 -0.00001 -0.00001 1.91807 A25 1.92339 0.00000 0.00000 0.00001 0.00001 1.92340 A26 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A27 1.92326 0.00000 0.00000 -0.00001 -0.00001 1.92326 A28 1.93406 0.00000 0.00000 0.00001 0.00001 1.93407 A29 1.88107 0.00000 0.00000 -0.00001 -0.00001 1.88106 A30 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A31 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A32 1.81169 0.00000 0.00000 0.00001 0.00001 1.81169 A33 1.63467 0.00000 0.00000 -0.00001 -0.00001 1.63466 A34 1.92748 0.00000 0.00000 0.00001 0.00001 1.92749 A35 1.75573 0.00000 0.00000 0.00001 0.00001 1.75574 D1 -1.08190 0.00000 0.00000 -0.00006 -0.00006 -1.08196 D2 1.05323 0.00000 0.00000 -0.00003 -0.00003 1.05320 D3 3.09717 0.00000 0.00000 -0.00004 -0.00004 3.09713 D4 0.99542 0.00000 0.00000 -0.00005 -0.00005 0.99536 D5 3.13055 0.00000 0.00000 -0.00003 -0.00003 3.13052 D6 -1.10870 0.00000 0.00000 -0.00004 -0.00004 -1.10874 D7 3.10244 0.00000 0.00000 -0.00005 -0.00005 3.10239 D8 -1.04562 0.00000 0.00000 -0.00002 -0.00002 -1.04564 D9 0.99833 0.00000 0.00000 -0.00004 -0.00004 0.99829 D10 2.61527 0.00000 0.00000 0.00004 0.00004 2.61530 D11 -1.66801 0.00000 0.00000 0.00008 0.00008 -1.66793 D12 0.69715 0.00000 0.00000 0.00007 0.00007 0.69722 D13 -1.49287 0.00000 0.00000 0.00006 0.00006 -1.49281 D14 0.50704 0.00000 0.00000 0.00010 0.00010 0.50714 D15 2.87220 0.00000 0.00000 0.00009 0.00009 2.87229 D16 0.51793 0.00000 0.00000 0.00005 0.00005 0.51798 D17 2.51784 0.00000 0.00000 0.00009 0.00009 2.51793 D18 -1.40019 0.00000 0.00000 0.00008 0.00008 -1.40011 D19 -2.96106 0.00000 0.00000 0.00000 0.00000 -2.96106 D20 1.20108 0.00000 0.00000 0.00000 0.00000 1.20108 D21 -0.77361 0.00000 0.00000 -0.00001 -0.00001 -0.77362 D22 -0.14431 0.00000 0.00000 -0.00011 -0.00011 -0.14442 D23 -2.25290 0.00000 0.00000 -0.00015 -0.00015 -2.25305 D24 1.73795 0.00000 0.00000 -0.00012 -0.00012 1.73783 D25 2.94404 0.00000 0.00000 0.00031 0.00031 2.94434 D26 0.93628 0.00000 0.00000 0.00032 0.00032 0.93659 D27 -1.20060 0.00000 0.00000 0.00030 0.00030 -1.20030 D28 -1.58824 0.00000 0.00000 0.00034 0.00034 -1.58790 D29 2.68718 0.00000 0.00000 0.00036 0.00036 2.68754 D30 0.55031 0.00000 0.00000 0.00034 0.00034 0.55064 D31 0.64393 0.00000 0.00000 0.00031 0.00031 0.64423 D32 -1.36384 0.00000 0.00000 0.00032 0.00032 -1.36352 D33 2.78248 0.00000 0.00000 0.00030 0.00030 2.78277 D34 2.95925 0.00000 0.00000 -0.00002 -0.00002 2.95923 D35 1.32305 0.00000 0.00000 -0.00001 -0.00001 1.32305 D36 -0.93331 0.00000 0.00000 0.00000 0.00000 -0.93330 D37 -0.30204 0.00000 0.00000 0.00011 0.00011 -0.30193 D38 1.03827 0.00000 0.00000 0.00028 0.00028 1.03855 D39 3.13482 0.00000 0.00000 0.00027 0.00027 3.13509 D40 -1.06072 0.00000 0.00000 0.00027 0.00027 -1.06045 D41 -3.12082 0.00000 0.00000 0.00027 0.00027 -3.12054 D42 -1.02427 0.00000 0.00000 0.00026 0.00026 -1.02400 D43 1.06339 0.00000 0.00000 0.00026 0.00026 1.06365 D44 -1.07468 0.00000 0.00000 0.00026 0.00026 -1.07442 D45 1.02187 0.00000 0.00000 0.00025 0.00025 1.02212 D46 3.10952 0.00000 0.00000 0.00025 0.00025 3.10977 D47 0.61362 0.00000 0.00000 -0.00004 -0.00004 0.61358 D48 -1.83227 0.00000 0.00000 0.00001 0.00001 -1.83226 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-1.909325D-09 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) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5405 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4184 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5069 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3791 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2663 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5246 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3949 -DE/DX = 0.0 ! ! R19 R(18,20) 0.964 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4229 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.346 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7299 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7999 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1064 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7968 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.009 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9179 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.9939 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.2163 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.4465 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.3243 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.5343 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.5056 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.2923 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.632 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.5703 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.7103 -DE/DX = 0.0 ! ! A18 A(9,7,19) 116.4084 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.1787 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.4018 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.7345 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.6979 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6374 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.8976 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.2024 -DE/DX = 0.0 ! ! A26 A(9,12,13) 112.2393 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1949 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8136 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.7773 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.5509 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1099 -DE/DX = 0.0 ! ! A32 A(5,16,17) 103.802 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.6597 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.4363 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.5959 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.9884 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.3456 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 177.4549 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.0331 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.3671 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -63.5236 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.7566 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9094 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 57.1999 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 149.8438 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -95.5697 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 39.9438 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -85.5352 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 29.0513 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 164.5648 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 29.6752 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 144.2617 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -80.2248 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -169.6565 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 68.8167 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -44.3248 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -8.2683 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -129.0815 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 99.5772 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 168.6811 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 53.6447 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -68.7892 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -90.9995 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 153.9641 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 31.5302 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 36.8944 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -78.1421 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 159.4241 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 169.5527 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 75.8054 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -53.4746 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -17.3057 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 59.4883 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 179.6117 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.7746 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.8096 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.6861 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.9276 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.5746 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.5488 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.1625 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.1581 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -104.9815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832308 0.301512 -1.521350 2 1 0 -1.261544 0.269868 -2.449064 3 1 0 -2.788964 -0.189771 -1.690666 4 1 0 -2.008204 1.340846 -1.254937 5 6 0 -1.074255 -0.416879 -0.429223 6 1 0 -0.932665 -1.472110 -0.681143 7 6 0 0.316992 0.134917 -0.064458 8 1 0 0.106290 -0.305190 1.162284 9 6 0 1.541246 -0.476105 -0.695846 10 1 0 2.394399 0.163110 -0.479714 11 1 0 1.401529 -0.456175 -1.783115 12 6 0 1.826922 -1.898654 -0.227714 13 1 0 1.002980 -2.577529 -0.444961 14 1 0 2.716052 -2.285853 -0.722762 15 1 0 1.999533 -1.925006 0.847940 16 8 0 -1.799679 -0.317584 0.785549 17 8 0 -0.906452 -0.791844 1.746277 18 1 0 1.083330 2.369896 1.332632 19 8 0 0.238761 1.511628 -0.084542 20 8 0 1.415515 2.084330 0.473960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089691 0.000000 3 H 1.088678 1.766196 0.000000 4 H 1.087258 1.769303 1.772636 0.000000 5 C 1.511116 2.141602 2.140805 2.154916 0.000000 6 H 2.158945 2.503637 2.471716 3.065738 1.094086 7 C 2.601879 2.862924 3.520929 2.877158 1.540487 8 H 3.365730 3.904292 4.066343 3.608806 1.984705 9 C 3.559074 3.389082 4.452232 4.026473 2.629723 10 H 4.355365 4.153992 5.334621 4.622872 3.517172 11 H 3.331712 2.839469 4.199970 3.890313 2.822069 12 C 4.461411 4.378984 5.134873 5.124231 3.263908 13 H 4.181668 4.153573 4.651023 5.007690 2.997259 14 H 5.293370 5.033199 5.969556 5.979527 4.236231 15 H 5.025328 5.130529 5.690806 5.581204 3.654281 16 O 2.388751 3.331278 2.669582 2.637700 1.418369 17 O 3.567915 4.342143 3.964710 3.843112 2.213945 18 H 4.574316 4.920343 5.539576 4.160774 3.940232 19 O 2.796090 3.063306 3.826423 2.539260 2.358380 20 O 4.208094 4.359242 5.247361 3.906879 3.642903 6 7 8 9 10 6 H 0.000000 7 C 2.127082 0.000000 8 H 2.416475 1.320222 0.000000 9 C 2.666923 1.506916 2.353924 0.000000 10 H 3.712664 2.118691 2.854979 1.087740 0.000000 11 H 2.773973 2.116457 3.221151 1.096390 1.751616 12 C 2.828932 2.538100 2.726132 1.524600 2.153231 13 H 2.241529 2.823602 2.924178 2.183726 3.073818 14 H 3.738588 3.471164 3.779852 2.157795 2.481924 15 H 3.337813 2.811885 2.511371 2.166246 2.505756 16 O 2.058113 2.325417 1.942884 3.658065 4.407068 17 O 2.521074 2.373702 1.266304 3.472014 4.094214 18 H 4.783361 2.744862 2.853018 3.524788 3.142198 19 O 3.260501 1.379079 2.207477 2.453822 2.573216 20 O 4.415482 2.301490 2.810278 2.817815 2.357710 11 12 13 14 15 11 H 0.000000 12 C 2.163556 0.000000 13 H 2.539614 1.089472 0.000000 14 H 2.489988 1.088828 1.759791 0.000000 15 H 3.072055 1.089735 1.757981 1.763722 0.000000 16 O 4.106699 4.083959 3.804787 5.151787 4.125737 17 O 4.230372 3.548662 3.411176 4.631495 3.245891 18 H 4.218508 4.605228 5.257691 5.344757 4.418206 19 O 2.847706 3.764675 4.175541 4.578772 3.972443 20 O 3.398345 4.065189 4.769437 4.714025 4.068871 16 17 18 19 20 16 O 0.000000 17 O 1.394910 0.000000 18 H 3.979145 3.758582 0.000000 19 O 2.873728 3.157435 1.859652 0.000000 20 O 4.025388 3.909309 0.963956 1.422906 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 -1.830727 0.265332 -1.521825 2 1 0 -1.257782 0.229593 -2.448046 3 1 0 -2.783456 -0.234333 -1.688743 4 1 0 -2.014674 1.305688 -1.265011 5 6 0 -1.069835 -0.437857 -0.421807 6 1 0 -0.920109 -1.494228 -0.664058 7 6 0 0.316621 0.127189 -0.059092 8 1 0 0.106495 -0.303541 1.171072 9 6 0 1.546584 -0.480541 -0.682512 10 1 0 2.394648 0.166712 -0.470306 11 1 0 1.409035 -0.471257 -1.770199 12 6 0 1.841513 -1.896785 -0.201184 13 1 0 1.022948 -2.583495 -0.414091 14 1 0 2.734458 -2.281920 -0.690945 15 1 0 2.012026 -1.912356 0.875015 16 8 0 -1.798532 -0.333046 0.790541 17 8 0 -0.903950 -0.792308 1.757276 18 1 0 1.063865 2.379940 1.319678 19 8 0 0.228512 1.503067 -0.091557 20 8 0 1.399921 2.089183 0.464261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6417345 1.3407898 1.1214856 ********************************************************************** 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 -- -19.35205 -19.33443 -19.31648 -19.30639 -10.37300 Alpha occ. eigenvalues -- -10.36040 -10.30384 -10.29004 -10.28785 -1.27403 Alpha occ. eigenvalues -- -1.24553 -1.05763 -0.98323 -0.90813 -0.85516 Alpha occ. eigenvalues -- -0.79612 -0.74313 -0.69048 -0.64463 -0.62561 Alpha occ. eigenvalues -- -0.60375 -0.59034 -0.55707 -0.54249 -0.54017 Alpha occ. eigenvalues -- -0.50779 -0.49348 -0.48700 -0.48199 -0.46174 Alpha occ. eigenvalues -- -0.45410 -0.44203 -0.43299 -0.41086 -0.40068 Alpha occ. eigenvalues -- -0.33905 -0.31447 Alpha virt. eigenvalues -- 0.02825 0.03217 0.03638 0.04209 0.05267 Alpha virt. eigenvalues -- 0.05624 0.05744 0.06586 0.06808 0.07833 Alpha virt. eigenvalues -- 0.08301 0.09017 0.09678 0.10634 0.11102 Alpha virt. eigenvalues -- 0.11499 0.11773 0.12065 0.12323 0.13103 Alpha virt. eigenvalues -- 0.13678 0.13986 0.14669 0.14725 0.15106 Alpha virt. eigenvalues -- 0.15544 0.15726 0.16205 0.17313 0.17495 Alpha virt. eigenvalues -- 0.18635 0.19063 0.19301 0.19797 0.20574 Alpha virt. eigenvalues -- 0.21144 0.21882 0.22169 0.22399 0.23241 Alpha virt. eigenvalues -- 0.23643 0.24237 0.24902 0.25094 0.26206 Alpha virt. eigenvalues -- 0.26269 0.27054 0.27359 0.27844 0.28205 Alpha virt. eigenvalues -- 0.28588 0.29052 0.29548 0.29769 0.30014 Alpha virt. eigenvalues -- 0.30629 0.31379 0.32189 0.32919 0.33417 Alpha virt. eigenvalues -- 0.33800 0.34312 0.34940 0.35391 0.35570 Alpha virt. eigenvalues -- 0.36227 0.36736 0.37719 0.37956 0.38345 Alpha virt. eigenvalues -- 0.38387 0.38673 0.39292 0.39877 0.40340 Alpha virt. eigenvalues -- 0.40600 0.41223 0.41377 0.42007 0.42513 Alpha virt. eigenvalues -- 0.42702 0.43514 0.43750 0.44215 0.44585 Alpha virt. eigenvalues -- 0.45136 0.45802 0.46126 0.47222 0.48143 Alpha virt. eigenvalues -- 0.48205 0.48855 0.49257 0.49465 0.50133 Alpha virt. eigenvalues -- 0.50456 0.51050 0.52125 0.52329 0.52902 Alpha virt. eigenvalues -- 0.53398 0.54021 0.54791 0.55570 0.56025 Alpha virt. eigenvalues -- 0.56306 0.56863 0.57361 0.58168 0.58604 Alpha virt. eigenvalues -- 0.59124 0.60022 0.60632 0.61435 0.62401 Alpha virt. eigenvalues -- 0.63234 0.63895 0.65167 0.65457 0.65800 Alpha virt. eigenvalues -- 0.66018 0.66856 0.67452 0.68542 0.69200 Alpha virt. eigenvalues -- 0.69906 0.70860 0.71657 0.72058 0.72825 Alpha virt. eigenvalues -- 0.73220 0.75097 0.75797 0.76364 0.76849 Alpha virt. eigenvalues -- 0.77087 0.78041 0.78295 0.79179 0.80153 Alpha virt. eigenvalues -- 0.80357 0.81401 0.82191 0.82761 0.83341 Alpha virt. eigenvalues -- 0.83593 0.83993 0.85114 0.85620 0.86024 Alpha virt. eigenvalues -- 0.87185 0.87883 0.88079 0.88514 0.89974 Alpha virt. eigenvalues -- 0.90174 0.91093 0.91649 0.91749 0.92884 Alpha virt. eigenvalues -- 0.93362 0.93756 0.94038 0.94342 0.95650 Alpha virt. eigenvalues -- 0.96157 0.96364 0.97206 0.98415 0.98934 Alpha virt. eigenvalues -- 0.99307 0.99962 1.00449 1.01351 1.01987 Alpha virt. eigenvalues -- 1.02208 1.02725 1.03283 1.04009 1.04648 Alpha virt. eigenvalues -- 1.05264 1.06459 1.07022 1.07751 1.08186 Alpha virt. eigenvalues -- 1.08648 1.10053 1.10261 1.10965 1.11518 Alpha virt. eigenvalues -- 1.11718 1.13501 1.14252 1.15099 1.15961 Alpha virt. eigenvalues -- 1.16151 1.16743 1.17839 1.18384 1.19414 Alpha virt. eigenvalues -- 1.19595 1.20235 1.21009 1.21800 1.22031 Alpha virt. eigenvalues -- 1.22673 1.23115 1.24627 1.25781 1.25949 Alpha virt. eigenvalues -- 1.27267 1.27601 1.28302 1.29871 1.30323 Alpha virt. eigenvalues -- 1.31918 1.32432 1.32622 1.33891 1.34757 Alpha virt. eigenvalues -- 1.35023 1.36565 1.37152 1.38904 1.39193 Alpha virt. eigenvalues -- 1.39752 1.41603 1.42522 1.43024 1.44120 Alpha virt. eigenvalues -- 1.44520 1.44935 1.46175 1.46669 1.47531 Alpha virt. eigenvalues -- 1.47857 1.48534 1.49108 1.50280 1.50791 Alpha virt. eigenvalues -- 1.51297 1.51701 1.52664 1.54297 1.54661 Alpha virt. eigenvalues -- 1.55598 1.56264 1.56416 1.57032 1.58539 Alpha virt. eigenvalues -- 1.58834 1.59436 1.59552 1.60240 1.61462 Alpha virt. eigenvalues -- 1.61715 1.62472 1.62766 1.63579 1.65134 Alpha virt. eigenvalues -- 1.65287 1.66384 1.67300 1.67691 1.68035 Alpha virt. eigenvalues -- 1.68551 1.70072 1.70754 1.71209 1.72466 Alpha virt. eigenvalues -- 1.72531 1.73522 1.74042 1.74876 1.75857 Alpha virt. eigenvalues -- 1.76436 1.77401 1.78726 1.80487 1.81004 Alpha virt. eigenvalues -- 1.81725 1.82397 1.83168 1.85250 1.85760 Alpha virt. eigenvalues -- 1.86974 1.88161 1.88411 1.89103 1.90091 Alpha virt. eigenvalues -- 1.90877 1.92331 1.92514 1.94591 1.94927 Alpha virt. eigenvalues -- 1.97184 1.97654 1.98390 1.99762 2.00439 Alpha virt. eigenvalues -- 2.02415 2.03899 2.04879 2.05476 2.06748 Alpha virt. eigenvalues -- 2.08173 2.09814 2.10650 2.11363 2.11391 Alpha virt. eigenvalues -- 2.12473 2.13345 2.13812 2.14220 2.15162 Alpha virt. eigenvalues -- 2.16954 2.18068 2.19493 2.20634 2.20787 Alpha virt. eigenvalues -- 2.22630 2.23622 2.24849 2.25035 2.26542 Alpha virt. eigenvalues -- 2.27998 2.28767 2.30082 2.30908 2.33611 Alpha virt. eigenvalues -- 2.33716 2.34925 2.36089 2.37698 2.38781 Alpha virt. eigenvalues -- 2.39144 2.40017 2.42671 2.43167 2.44846 Alpha virt. eigenvalues -- 2.46888 2.47483 2.48783 2.49727 2.51514 Alpha virt. eigenvalues -- 2.53281 2.54328 2.57286 2.58033 2.59872 Alpha virt. eigenvalues -- 2.62659 2.63330 2.65066 2.65988 2.67499 Alpha virt. eigenvalues -- 2.69031 2.71183 2.73426 2.75644 2.77505 Alpha virt. eigenvalues -- 2.78701 2.81144 2.82508 2.82669 2.86058 Alpha virt. eigenvalues -- 2.86948 2.88487 2.89932 2.91077 2.93912 Alpha virt. eigenvalues -- 2.95922 2.96298 2.97868 2.99927 3.03531 Alpha virt. eigenvalues -- 3.05924 3.07937 3.08920 3.12737 3.15448 Alpha virt. eigenvalues -- 3.16398 3.17516 3.18719 3.20530 3.22108 Alpha virt. eigenvalues -- 3.23539 3.24448 3.26953 3.27614 3.28460 Alpha virt. eigenvalues -- 3.30744 3.31975 3.32801 3.34246 3.36514 Alpha virt. eigenvalues -- 3.37498 3.40595 3.41252 3.41413 3.41896 Alpha virt. eigenvalues -- 3.44873 3.45432 3.46826 3.48158 3.49180 Alpha virt. eigenvalues -- 3.50385 3.51452 3.51810 3.52730 3.54035 Alpha virt. eigenvalues -- 3.54985 3.56728 3.58153 3.58576 3.58728 Alpha virt. eigenvalues -- 3.61496 3.63242 3.64606 3.65433 3.67191 Alpha virt. eigenvalues -- 3.69355 3.70394 3.71419 3.71562 3.72790 Alpha virt. eigenvalues -- 3.74312 3.75459 3.76067 3.77411 3.78387 Alpha virt. eigenvalues -- 3.80491 3.80807 3.84469 3.85754 3.85896 Alpha virt. eigenvalues -- 3.86973 3.89638 3.90406 3.92181 3.94395 Alpha virt. eigenvalues -- 3.95241 3.95745 3.96464 3.98027 3.98305 Alpha virt. eigenvalues -- 4.00784 4.02172 4.02998 4.04040 4.05694 Alpha virt. eigenvalues -- 4.06301 4.08063 4.09586 4.11426 4.12355 Alpha virt. eigenvalues -- 4.13183 4.14845 4.16113 4.18473 4.18762 Alpha virt. eigenvalues -- 4.21854 4.24339 4.25310 4.26242 4.28582 Alpha virt. eigenvalues -- 4.29426 4.30828 4.33233 4.34460 4.36164 Alpha virt. eigenvalues -- 4.36775 4.37518 4.38263 4.39163 4.41124 Alpha virt. eigenvalues -- 4.44099 4.45173 4.46553 4.49020 4.49431 Alpha virt. eigenvalues -- 4.51175 4.53979 4.54529 4.56289 4.58247 Alpha virt. eigenvalues -- 4.58733 4.60256 4.61276 4.62530 4.63271 Alpha virt. eigenvalues -- 4.63598 4.65682 4.67573 4.69245 4.69588 Alpha virt. eigenvalues -- 4.72487 4.73489 4.75505 4.77193 4.77382 Alpha virt. eigenvalues -- 4.81240 4.83638 4.84726 4.86857 4.89073 Alpha virt. eigenvalues -- 4.89622 4.90310 4.93214 4.94709 4.95987 Alpha virt. eigenvalues -- 4.97847 4.98762 5.00202 5.01405 5.02419 Alpha virt. eigenvalues -- 5.04765 5.06154 5.07187 5.10414 5.13023 Alpha virt. eigenvalues -- 5.13712 5.14549 5.16408 5.17269 5.19391 Alpha virt. eigenvalues -- 5.20662 5.20963 5.23843 5.25073 5.27505 Alpha virt. eigenvalues -- 5.29633 5.31381 5.31712 5.34209 5.35261 Alpha virt. eigenvalues -- 5.38487 5.40290 5.42233 5.42625 5.45726 Alpha virt. eigenvalues -- 5.50533 5.51769 5.54574 5.56808 5.59506 Alpha virt. eigenvalues -- 5.61378 5.64916 5.66576 5.70690 5.72174 Alpha virt. eigenvalues -- 5.77403 5.78020 5.86901 5.89335 5.92038 Alpha virt. eigenvalues -- 5.93445 5.94656 5.96670 5.97788 6.00014 Alpha virt. eigenvalues -- 6.02169 6.04261 6.05516 6.10799 6.13485 Alpha virt. eigenvalues -- 6.15457 6.22260 6.23943 6.29431 6.32046 Alpha virt. eigenvalues -- 6.36524 6.38538 6.46807 6.48250 6.48694 Alpha virt. eigenvalues -- 6.52092 6.54567 6.57556 6.60381 6.60766 Alpha virt. eigenvalues -- 6.62560 6.64755 6.65707 6.69230 6.69850 Alpha virt. eigenvalues -- 6.72193 6.73947 6.76997 6.79282 6.79808 Alpha virt. eigenvalues -- 6.87600 6.90739 6.93140 6.94382 6.97516 Alpha virt. eigenvalues -- 7.00328 7.00509 7.01618 7.05041 7.06218 Alpha virt. eigenvalues -- 7.12029 7.13484 7.15278 7.20781 7.23030 Alpha virt. eigenvalues -- 7.27016 7.30886 7.35217 7.37639 7.43597 Alpha virt. eigenvalues -- 7.48729 7.56043 7.64184 7.67551 7.72699 Alpha virt. eigenvalues -- 7.80124 7.91881 8.01484 8.25015 8.37806 Alpha virt. eigenvalues -- 8.43914 14.10712 15.02833 15.47790 15.91086 Alpha virt. eigenvalues -- 17.21512 17.67283 18.21418 18.62733 19.02392 Beta occ. eigenvalues -- -19.34929 -19.33423 -19.31507 -19.29475 -10.36667 Beta occ. eigenvalues -- -10.36052 -10.30377 -10.28997 -10.28776 -1.26906 Beta occ. eigenvalues -- -1.23272 -1.05221 -0.96411 -0.90231 -0.85013 Beta occ. eigenvalues -- -0.78831 -0.73971 -0.68567 -0.62705 -0.61602 Beta occ. eigenvalues -- -0.59667 -0.58347 -0.55079 -0.53852 -0.53541 Beta occ. eigenvalues -- -0.49864 -0.48868 -0.48349 -0.47366 -0.45729 Beta occ. eigenvalues -- -0.44717 -0.42562 -0.41685 -0.40869 -0.38684 Beta occ. eigenvalues -- -0.32101 Beta virt. eigenvalues -- -0.05524 0.02961 0.03309 0.03677 0.04347 Beta virt. eigenvalues -- 0.05358 0.05657 0.05809 0.06720 0.06857 Beta virt. eigenvalues -- 0.08005 0.08384 0.09197 0.09847 0.10783 Beta virt. eigenvalues -- 0.11263 0.11590 0.11893 0.12142 0.12400 Beta virt. eigenvalues -- 0.13233 0.13815 0.14151 0.14779 0.14834 Beta virt. eigenvalues -- 0.15185 0.15651 0.15831 0.16358 0.17432 Beta virt. eigenvalues -- 0.17639 0.18757 0.19156 0.19385 0.20145 Beta virt. eigenvalues -- 0.20883 0.21385 0.22078 0.22384 0.22591 Beta virt. eigenvalues -- 0.23347 0.23833 0.24383 0.25035 0.25496 Beta virt. eigenvalues -- 0.26323 0.26487 0.27299 0.27494 0.27960 Beta virt. eigenvalues -- 0.28430 0.28817 0.29279 0.29728 0.30223 Beta virt. eigenvalues -- 0.30284 0.30738 0.31513 0.32284 0.32981 Beta virt. eigenvalues -- 0.33591 0.33898 0.34343 0.35119 0.35548 Beta virt. eigenvalues -- 0.35764 0.36424 0.36867 0.37821 0.38084 Beta virt. eigenvalues -- 0.38439 0.38509 0.38922 0.39409 0.39999 Beta virt. eigenvalues -- 0.40413 0.40881 0.41289 0.41478 0.42156 Beta virt. eigenvalues -- 0.42585 0.42873 0.43578 0.43871 0.44339 Beta virt. eigenvalues -- 0.44670 0.45247 0.45862 0.46307 0.47304 Beta virt. eigenvalues -- 0.48224 0.48336 0.48937 0.49315 0.49546 Beta virt. eigenvalues -- 0.50235 0.50932 0.51152 0.52187 0.52522 Beta virt. eigenvalues -- 0.52956 0.53612 0.54213 0.54872 0.55637 Beta virt. eigenvalues -- 0.56096 0.56390 0.56994 0.57594 0.58243 Beta virt. eigenvalues -- 0.58822 0.59191 0.60194 0.60723 0.61560 Beta virt. eigenvalues -- 0.62526 0.63329 0.64021 0.65240 0.65569 Beta virt. eigenvalues -- 0.65856 0.66110 0.67036 0.67527 0.68672 Beta virt. eigenvalues -- 0.69316 0.69998 0.71036 0.71826 0.72148 Beta virt. eigenvalues -- 0.72933 0.73276 0.75203 0.75832 0.76492 Beta virt. eigenvalues -- 0.76930 0.77164 0.78120 0.78390 0.79211 Beta virt. eigenvalues -- 0.80211 0.80494 0.81504 0.82239 0.82855 Beta virt. eigenvalues -- 0.83410 0.83656 0.84047 0.85143 0.85691 Beta virt. eigenvalues -- 0.86112 0.87271 0.87951 0.88157 0.88614 Beta virt. eigenvalues -- 0.90064 0.90256 0.91158 0.91704 0.92078 Beta virt. eigenvalues -- 0.93017 0.93460 0.93901 0.94094 0.94515 Beta virt. eigenvalues -- 0.95732 0.96245 0.96399 0.97337 0.98468 Beta virt. eigenvalues -- 0.99077 0.99329 1.00127 1.00505 1.01491 Beta virt. eigenvalues -- 1.02142 1.02462 1.02836 1.03377 1.04062 Beta virt. eigenvalues -- 1.04798 1.05412 1.06604 1.07133 1.07832 Beta virt. eigenvalues -- 1.08229 1.08720 1.10212 1.10315 1.11085 Beta virt. eigenvalues -- 1.11565 1.11810 1.13573 1.14316 1.15185 Beta virt. eigenvalues -- 1.16056 1.16254 1.16811 1.17968 1.18445 Beta virt. eigenvalues -- 1.19517 1.19691 1.20314 1.21102 1.21912 Beta virt. eigenvalues -- 1.22107 1.22780 1.23186 1.24674 1.25815 Beta virt. eigenvalues -- 1.26059 1.27392 1.27664 1.28337 1.29925 Beta virt. eigenvalues -- 1.30400 1.32074 1.32558 1.32776 1.33938 Beta virt. eigenvalues -- 1.34850 1.35106 1.36619 1.37246 1.38959 Beta virt. eigenvalues -- 1.39335 1.39814 1.41696 1.42579 1.43159 Beta virt. eigenvalues -- 1.44211 1.44723 1.45044 1.46366 1.46825 Beta virt. eigenvalues -- 1.47636 1.47917 1.48616 1.49236 1.50357 Beta virt. eigenvalues -- 1.50911 1.51429 1.51816 1.52788 1.54466 Beta virt. eigenvalues -- 1.54767 1.55686 1.56328 1.56515 1.57139 Beta virt. eigenvalues -- 1.58614 1.58922 1.59508 1.59666 1.60320 Beta virt. eigenvalues -- 1.61557 1.61905 1.62646 1.62883 1.63654 Beta virt. eigenvalues -- 1.65211 1.65401 1.66557 1.67412 1.67761 Beta virt. eigenvalues -- 1.68178 1.68696 1.70232 1.70905 1.71337 Beta virt. eigenvalues -- 1.72595 1.72723 1.73693 1.74124 1.75062 Beta virt. eigenvalues -- 1.75947 1.76627 1.77583 1.78865 1.80739 Beta virt. eigenvalues -- 1.81183 1.81849 1.82640 1.83313 1.85508 Beta virt. eigenvalues -- 1.85817 1.87086 1.88351 1.88625 1.89224 Beta virt. eigenvalues -- 1.90370 1.91032 1.92443 1.92804 1.94664 Beta virt. eigenvalues -- 1.95024 1.97538 1.97933 1.98599 1.99949 Beta virt. eigenvalues -- 2.00509 2.02716 2.04053 2.05051 2.05837 Beta virt. eigenvalues -- 2.06921 2.08335 2.09943 2.10884 2.11473 Beta virt. eigenvalues -- 2.11537 2.12603 2.13429 2.13946 2.14463 Beta virt. eigenvalues -- 2.15299 2.17201 2.18264 2.19684 2.20754 Beta virt. eigenvalues -- 2.20898 2.22781 2.23700 2.25105 2.25338 Beta virt. eigenvalues -- 2.26701 2.28207 2.28967 2.30358 2.31143 Beta virt. eigenvalues -- 2.33760 2.33909 2.35123 2.36370 2.37962 Beta virt. eigenvalues -- 2.38895 2.39439 2.40258 2.43068 2.43466 Beta virt. eigenvalues -- 2.44982 2.47144 2.47990 2.49018 2.50049 Beta virt. eigenvalues -- 2.51807 2.53531 2.54579 2.57547 2.58305 Beta virt. eigenvalues -- 2.60275 2.62993 2.63600 2.65406 2.66224 Beta virt. eigenvalues -- 2.67765 2.69217 2.71406 2.73655 2.75846 Beta virt. eigenvalues -- 2.77812 2.78851 2.81353 2.82792 2.83032 Beta virt. eigenvalues -- 2.86369 2.87138 2.88904 2.90273 2.91364 Beta virt. eigenvalues -- 2.94225 2.96249 2.96688 2.98575 3.00315 Beta virt. eigenvalues -- 3.03893 3.06192 3.08259 3.09109 3.13119 Beta virt. eigenvalues -- 3.15749 3.16631 3.17909 3.18966 3.20748 Beta virt. eigenvalues -- 3.22229 3.23724 3.24913 3.27277 3.27872 Beta virt. eigenvalues -- 3.28769 3.30909 3.32233 3.33115 3.34381 Beta virt. eigenvalues -- 3.36762 3.37834 3.41012 3.41548 3.41632 Beta virt. eigenvalues -- 3.42099 3.45184 3.45658 3.47089 3.48371 Beta virt. eigenvalues -- 3.49399 3.50558 3.51676 3.51992 3.52972 Beta virt. eigenvalues -- 3.54408 3.55302 3.56868 3.58325 3.58889 Beta virt. eigenvalues -- 3.59147 3.61697 3.63523 3.64888 3.65665 Beta virt. eigenvalues -- 3.67546 3.69665 3.70538 3.71528 3.71762 Beta virt. eigenvalues -- 3.72945 3.74526 3.75593 3.76289 3.77560 Beta virt. eigenvalues -- 3.78664 3.80759 3.81034 3.84665 3.85981 Beta virt. eigenvalues -- 3.86094 3.87299 3.90235 3.90661 3.92343 Beta virt. eigenvalues -- 3.94731 3.95547 3.96141 3.96680 3.98278 Beta virt. eigenvalues -- 3.98824 4.01211 4.02351 4.03299 4.04224 Beta virt. eigenvalues -- 4.05895 4.06548 4.08355 4.10062 4.11601 Beta virt. eigenvalues -- 4.12850 4.13540 4.15273 4.16332 4.18824 Beta virt. eigenvalues -- 4.18913 4.22096 4.24605 4.25605 4.26433 Beta virt. eigenvalues -- 4.28777 4.29647 4.31047 4.33783 4.34923 Beta virt. eigenvalues -- 4.36392 4.37158 4.38187 4.38471 4.39317 Beta virt. eigenvalues -- 4.41432 4.44254 4.45387 4.46863 4.49333 Beta virt. eigenvalues -- 4.49992 4.51450 4.54115 4.54686 4.56532 Beta virt. eigenvalues -- 4.58351 4.58942 4.60381 4.61468 4.62726 Beta virt. eigenvalues -- 4.63428 4.63806 4.65843 4.67696 4.69536 Beta virt. eigenvalues -- 4.69710 4.72692 4.73743 4.75904 4.77472 Beta virt. eigenvalues -- 4.77641 4.81493 4.83794 4.84913 4.87069 Beta virt. eigenvalues -- 4.89311 4.89763 4.90554 4.93301 4.94887 Beta virt. eigenvalues -- 4.96144 4.98001 4.98960 5.00344 5.01506 Beta virt. eigenvalues -- 5.02595 5.04917 5.06392 5.07304 5.10632 Beta virt. eigenvalues -- 5.13097 5.13846 5.14727 5.16581 5.17509 Beta virt. eigenvalues -- 5.19669 5.20839 5.21142 5.23994 5.25185 Beta virt. eigenvalues -- 5.27550 5.29787 5.31598 5.31950 5.34350 Beta virt. eigenvalues -- 5.35446 5.38714 5.40563 5.42374 5.42794 Beta virt. eigenvalues -- 5.45885 5.50630 5.52023 5.54703 5.56869 Beta virt. eigenvalues -- 5.59780 5.61630 5.65182 5.66963 5.70922 Beta virt. eigenvalues -- 5.72443 5.77709 5.78285 5.87340 5.89561 Beta virt. eigenvalues -- 5.92372 5.93641 5.94873 5.97302 5.97928 Beta virt. eigenvalues -- 6.00085 6.02415 6.04504 6.05677 6.11040 Beta virt. eigenvalues -- 6.14092 6.15720 6.23093 6.24601 6.29926 Beta virt. eigenvalues -- 6.32274 6.36833 6.38886 6.47409 6.48348 Beta virt. eigenvalues -- 6.49004 6.52270 6.54972 6.57814 6.60880 Beta virt. eigenvalues -- 6.61442 6.63234 6.65309 6.66421 6.69774 Beta virt. eigenvalues -- 6.71210 6.72902 6.74390 6.78588 6.79828 Beta virt. eigenvalues -- 6.80125 6.88242 6.90995 6.94389 6.94737 Beta virt. eigenvalues -- 6.98002 7.00846 7.01414 7.03077 7.05411 Beta virt. eigenvalues -- 7.07477 7.13522 7.14259 7.16645 7.22087 Beta virt. eigenvalues -- 7.23834 7.27905 7.32133 7.36039 7.38384 Beta virt. eigenvalues -- 7.44558 7.49461 7.57463 7.64773 7.69329 Beta virt. eigenvalues -- 7.73234 7.80484 7.92949 8.03318 8.25148 Beta virt. eigenvalues -- 8.38064 8.44422 14.12193 15.03048 15.47955 Beta virt. eigenvalues -- 15.91413 17.21719 17.67321 18.21523 18.63120 Beta virt. eigenvalues -- 19.02709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.075712 0.365533 0.470979 0.359543 -0.165518 -0.113857 2 H 0.365533 0.363696 -0.006101 -0.018867 -0.015606 -0.005684 3 H 0.470979 -0.006101 0.402557 0.006126 -0.059684 -0.030157 4 H 0.359543 -0.018867 0.006126 0.409263 0.003041 -0.000509 5 C -0.165518 -0.015606 -0.059684 0.003041 6.164093 0.439984 6 H -0.113857 -0.005684 -0.030157 -0.000509 0.439984 0.532931 7 C -0.036614 0.039429 -0.024258 -0.048390 -0.553512 -0.095911 8 H 0.003948 0.004065 -0.004960 -0.006444 -0.039844 -0.002177 9 C -0.040604 -0.004987 0.011473 -0.011760 -0.029558 -0.021593 10 H -0.000840 -0.001680 0.000397 -0.001059 -0.003517 -0.005872 11 H 0.001355 -0.002162 0.000675 -0.000534 -0.037297 -0.011671 12 C -0.003052 0.000830 -0.000044 -0.000011 -0.065992 0.005478 13 H 0.006125 -0.000815 0.001713 0.000401 -0.000467 -0.009091 14 H -0.001573 0.000318 -0.000392 0.000016 0.005642 0.007388 15 H 0.000985 -0.000109 0.000221 0.000045 -0.000288 -0.001025 16 O 0.056840 -0.002795 0.013484 0.017915 -0.307532 -0.080524 17 O -0.015236 -0.000178 -0.000344 -0.000688 0.083443 0.060194 18 H -0.002127 -0.000222 -0.000219 -0.000653 0.007672 0.001411 19 O 0.059139 0.005307 0.004063 0.025912 -0.005236 0.009729 20 O -0.010530 -0.004855 0.000273 -0.003914 0.016248 0.003414 7 8 9 10 11 12 1 C -0.036614 0.003948 -0.040604 -0.000840 0.001355 -0.003052 2 H 0.039429 0.004065 -0.004987 -0.001680 -0.002162 0.000830 3 H -0.024258 -0.004960 0.011473 0.000397 0.000675 -0.000044 4 H -0.048390 -0.006444 -0.011760 -0.001059 -0.000534 -0.000011 5 C -0.553512 -0.039844 -0.029558 -0.003517 -0.037297 -0.065992 6 H -0.095911 -0.002177 -0.021593 -0.005872 -0.011671 0.005478 7 C 7.503416 0.021908 -0.644417 -0.126253 -0.112288 0.150040 8 H 0.021908 0.686162 -0.065655 -0.016208 -0.001572 -0.013695 9 C -0.644417 -0.065655 6.214397 0.501183 0.450020 -0.098450 10 H -0.126253 -0.016208 0.501183 0.503124 -0.033396 -0.091627 11 H -0.112288 -0.001572 0.450020 -0.033396 0.512249 0.002459 12 C 0.150040 -0.013695 -0.098450 -0.091627 0.002459 5.915376 13 H -0.063788 -0.021419 0.099508 0.020291 -0.003832 0.261395 14 H 0.030589 0.012250 -0.097693 -0.027978 -0.027234 0.491232 15 H -0.014929 -0.024846 0.020046 -0.002691 0.012827 0.374091 16 O 0.169146 0.002451 0.030558 0.002046 0.006416 0.004658 17 O -0.242596 -0.071381 0.018263 0.005099 -0.006530 -0.002904 18 H -0.018622 0.028214 -0.008388 -0.000927 0.000738 -0.001864 19 O -0.511708 0.039826 0.104285 0.005252 0.025234 0.009005 20 O -0.268683 0.014616 0.081744 0.006663 -0.018441 -0.012199 13 14 15 16 17 18 1 C 0.006125 -0.001573 0.000985 0.056840 -0.015236 -0.002127 2 H -0.000815 0.000318 -0.000109 -0.002795 -0.000178 -0.000222 3 H 0.001713 -0.000392 0.000221 0.013484 -0.000344 -0.000219 4 H 0.000401 0.000016 0.000045 0.017915 -0.000688 -0.000653 5 C -0.000467 0.005642 -0.000288 -0.307532 0.083443 0.007672 6 H -0.009091 0.007388 -0.001025 -0.080524 0.060194 0.001411 7 C -0.063788 0.030589 -0.014929 0.169146 -0.242596 -0.018622 8 H -0.021419 0.012250 -0.024846 0.002451 -0.071381 0.028214 9 C 0.099508 -0.097693 0.020046 0.030558 0.018263 -0.008388 10 H 0.020291 -0.027978 -0.002691 0.002046 0.005099 -0.000927 11 H -0.003832 -0.027234 0.012827 0.006416 -0.006530 0.000738 12 C 0.261395 0.491232 0.374091 0.004658 -0.002904 -0.001864 13 H 0.438262 -0.057268 0.019728 -0.008910 0.023575 -0.000526 14 H -0.057268 0.465733 -0.015427 0.000084 0.000468 -0.000030 15 H 0.019728 -0.015427 0.367297 -0.001780 0.008858 -0.000400 16 O -0.008910 0.000084 -0.001780 8.855035 -0.225763 -0.001819 17 O 0.023575 0.000468 0.008858 -0.225763 8.882005 -0.001335 18 H -0.000526 -0.000030 -0.000400 -0.001819 -0.001335 0.608857 19 O 0.008189 -0.003117 0.005189 -0.018264 0.017308 0.040047 20 O 0.000207 0.000134 -0.001798 0.001558 0.008370 0.188155 19 20 1 C 0.059139 -0.010530 2 H 0.005307 -0.004855 3 H 0.004063 0.000273 4 H 0.025912 -0.003914 5 C -0.005236 0.016248 6 H 0.009729 0.003414 7 C -0.511708 -0.268683 8 H 0.039826 0.014616 9 C 0.104285 0.081744 10 H 0.005252 0.006663 11 H 0.025234 -0.018441 12 C 0.009005 -0.012199 13 H 0.008189 0.000207 14 H -0.003117 0.000134 15 H 0.005189 -0.001798 16 O -0.018264 0.001558 17 O 0.017308 0.008370 18 H 0.040047 0.188155 19 O 8.994634 -0.236539 20 O -0.236539 8.544514 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014632 -0.008518 0.005064 -0.002104 -0.002402 0.001863 2 H -0.008518 0.008176 -0.001274 -0.001938 0.001877 -0.003747 3 H 0.005064 -0.001274 0.000712 -0.000017 -0.002992 0.000505 4 H -0.002104 -0.001938 -0.000017 -0.000377 0.004885 0.001986 5 C -0.002402 0.001877 -0.002992 0.004885 -0.011454 0.002592 6 H 0.001863 -0.003747 0.000505 0.001986 0.002592 0.009969 7 C -0.008775 0.005974 -0.000734 -0.005268 -0.080281 -0.042134 8 H 0.000083 -0.001877 -0.000020 -0.000122 0.004512 0.002513 9 C 0.000953 0.000172 -0.000067 0.000262 0.028273 0.008136 10 H -0.000110 -0.000298 -0.000007 0.000113 0.006532 0.001924 11 H -0.000911 0.000871 -0.000022 -0.000171 -0.002458 -0.002060 12 C -0.000398 0.001009 0.000007 -0.000392 -0.004459 -0.006345 13 H 0.000175 0.000531 0.000016 -0.000151 -0.001309 -0.001717 14 H -0.000058 -0.000147 -0.000033 0.000031 0.001143 0.000572 15 H -0.000072 0.000154 0.000022 -0.000073 -0.001630 -0.001178 16 O 0.001680 -0.000134 0.000477 -0.000294 0.000915 0.000090 17 O 0.000884 -0.001254 -0.000107 0.001446 0.032333 0.011845 18 H 0.000081 0.000113 0.000019 -0.000099 -0.002072 -0.000338 19 O 0.003917 -0.000623 0.000328 0.000535 0.010293 0.003887 20 O 0.000388 -0.001061 -0.000007 0.000694 0.008920 0.001767 7 8 9 10 11 12 1 C -0.008775 0.000083 0.000953 -0.000110 -0.000911 -0.000398 2 H 0.005974 -0.001877 0.000172 -0.000298 0.000871 0.001009 3 H -0.000734 -0.000020 -0.000067 -0.000007 -0.000022 0.000007 4 H -0.005268 -0.000122 0.000262 0.000113 -0.000171 -0.000392 5 C -0.080281 0.004512 0.028273 0.006532 -0.002458 -0.004459 6 H -0.042134 0.002513 0.008136 0.001924 -0.002060 -0.006345 7 C 1.103585 -0.077125 -0.128792 -0.020984 0.005645 0.048256 8 H -0.077125 -0.057188 0.025656 0.002862 -0.001647 -0.005823 9 C -0.128792 0.025656 0.039353 0.008816 0.004173 -0.018311 10 H -0.020984 0.002862 0.008816 0.001601 -0.001844 -0.003941 11 H 0.005645 -0.001647 0.004173 -0.001844 0.017058 0.004347 12 C 0.048256 -0.005823 -0.018311 -0.003941 0.004347 0.013165 13 H 0.011106 -0.001733 -0.004691 -0.000634 0.001170 0.001621 14 H -0.006082 0.000839 0.006193 0.001541 -0.000955 -0.003410 15 H 0.013668 -0.000390 -0.006890 -0.000694 0.000224 0.002329 16 O 0.014201 -0.001810 -0.001572 -0.000661 0.000304 0.000602 17 O -0.171617 -0.032409 0.014852 0.002168 -0.000961 -0.008801 18 H 0.009907 -0.000834 -0.001342 -0.000249 0.000057 0.000580 19 O -0.084318 0.011609 0.001221 -0.000786 0.000211 -0.002389 20 O -0.043029 0.005781 0.008717 0.002902 -0.001237 -0.002499 13 14 15 16 17 18 1 C 0.000175 -0.000058 -0.000072 0.001680 0.000884 0.000081 2 H 0.000531 -0.000147 0.000154 -0.000134 -0.001254 0.000113 3 H 0.000016 -0.000033 0.000022 0.000477 -0.000107 0.000019 4 H -0.000151 0.000031 -0.000073 -0.000294 0.001446 -0.000099 5 C -0.001309 0.001143 -0.001630 0.000915 0.032333 -0.002072 6 H -0.001717 0.000572 -0.001178 0.000090 0.011845 -0.000338 7 C 0.011106 -0.006082 0.013668 0.014201 -0.171617 0.009907 8 H -0.001733 0.000839 -0.000390 -0.001810 -0.032409 -0.000834 9 C -0.004691 0.006193 -0.006890 -0.001572 0.014852 -0.001342 10 H -0.000634 0.001541 -0.000694 -0.000661 0.002168 -0.000249 11 H 0.001170 -0.000955 0.000224 0.000304 -0.000961 0.000057 12 C 0.001621 -0.003410 0.002329 0.000602 -0.008801 0.000580 13 H 0.002197 -0.001784 0.001117 -0.000192 -0.001970 0.000135 14 H -0.001784 -0.001670 -0.000551 -0.000032 0.000890 -0.000061 15 H 0.001117 -0.000551 0.000129 0.000101 -0.002394 0.000109 16 O -0.000192 -0.000032 0.000101 0.062732 -0.033610 0.000611 17 O -0.001970 0.000890 -0.002394 -0.033610 0.612445 -0.001974 18 H 0.000135 -0.000061 0.000109 0.000611 -0.001974 0.003382 19 O -0.000535 0.000170 -0.000471 -0.006404 0.019724 0.000972 20 O -0.000571 0.000293 -0.000358 -0.002112 0.005863 -0.003830 19 20 1 C 0.003917 0.000388 2 H -0.000623 -0.001061 3 H 0.000328 -0.000007 4 H 0.000535 0.000694 5 C 0.010293 0.008920 6 H 0.003887 0.001767 7 C -0.084318 -0.043029 8 H 0.011609 0.005781 9 C 0.001221 0.008717 10 H -0.000786 0.002902 11 H 0.000211 -0.001237 12 C -0.002389 -0.002499 13 H -0.000535 -0.000571 14 H 0.000170 0.000293 15 H -0.000471 -0.000358 16 O -0.006404 -0.002112 17 O 0.019724 0.005863 18 H 0.000972 -0.003830 19 O 0.145267 -0.012908 20 O -0.012908 0.027415 Mulliken charges and spin densities: 1 2 1 C -1.010209 0.006373 2 H 0.284882 -0.001993 3 H 0.214198 0.001871 4 H 0.270569 -0.001055 5 C 0.563929 -0.006780 6 H 0.317543 -0.009869 7 C 0.847440 0.543203 8 H 0.454763 -0.127121 9 C -0.508372 -0.014887 10 H 0.267994 -0.001749 11 H 0.242985 0.021794 12 C -0.924728 0.015149 13 H 0.286725 0.002781 14 H 0.216859 -0.003109 15 H 0.254005 0.003154 16 O -0.512802 0.034891 17 O -0.540628 0.447352 18 H 0.162039 0.005167 19 O -0.578255 0.089701 20 O -0.308937 -0.004874 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.240560 0.005196 5 C 0.881472 -0.016649 7 C 0.847440 0.543203 9 C 0.002607 0.005158 12 C -0.167138 0.017975 16 O -0.512802 0.034891 17 O -0.085865 0.320231 19 O -0.578255 0.089701 20 O -0.146898 0.000293 Electronic spatial extent (au): = 1279.3902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7484 Y= -0.0038 Z= -1.8731 Tot= 2.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2861 YY= -54.2336 ZZ= -54.6643 XY= -1.8361 XZ= 5.8110 YZ= 6.2674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2247 YY= 0.8277 ZZ= 0.3970 XY= -1.8361 XZ= 5.8110 YZ= 6.2674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3152 YYY= 15.0819 ZZZ= 4.6201 XYY= -0.8542 XXY= 0.6352 XXZ= -4.3294 XZZ= 6.7085 YZZ= 13.2940 YYZ= 12.0267 XYZ= 2.1919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.5517 YYYY= -513.2320 ZZZZ= -360.3271 XXXY= 9.1099 XXXZ= 5.4172 YYYX= 17.9187 YYYZ= 33.0321 ZZZX= 7.5618 ZZZY= 15.8714 XXYY= -208.8928 XXZZ= -178.8729 YYZZ= -132.4861 XXYZ= 7.5655 YYXZ= 10.8437 ZZXY= 9.8009 N-N= 5.134921682556D+02 E-N=-2.193797548406D+03 KE= 4.949789945807D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00110 1.23509 0.44071 0.41198 2 H(1) 0.00013 0.56519 0.20167 0.18853 3 H(1) 0.00075 3.36660 1.20129 1.12298 4 H(1) -0.00018 -0.79285 -0.28291 -0.26447 5 C(13) -0.01515 -17.03704 -6.07924 -5.68295 6 H(1) 0.00078 3.46688 1.23707 1.15643 7 C(13) 0.05081 57.12236 20.38268 19.05397 8 H(1) -0.01680 -75.11393 -26.80252 -25.05531 9 C(13) 0.00268 3.01524 1.07591 1.00578 10 H(1) 0.00149 6.64994 2.37286 2.21818 11 H(1) 0.01416 63.30367 22.58832 21.11583 12 C(13) 0.00597 6.71354 2.39556 2.23939 13 H(1) -0.00010 -0.45726 -0.16316 -0.15252 14 H(1) -0.00031 -1.36471 -0.48696 -0.45522 15 H(1) -0.00011 -0.51294 -0.18303 -0.17110 16 O(17) 0.04303 -26.08502 -9.30778 -8.70103 17 O(17) 0.03996 -24.22401 -8.64373 -8.08026 18 H(1) 0.00129 5.74457 2.04980 1.91618 19 O(17) 0.02010 -12.18482 -4.34785 -4.06442 20 O(17) 0.03009 -18.23804 -6.50779 -6.08356 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004020 -0.005217 0.001197 2 Atom -0.001152 -0.003738 0.004890 3 Atom 0.001379 -0.002259 0.000880 4 Atom 0.001924 -0.001412 -0.000512 5 Atom 0.023809 -0.023250 -0.000559 6 Atom -0.003468 0.000889 0.002578 7 Atom -0.287205 -0.287968 0.575172 8 Atom 0.001168 -0.062396 0.061228 9 Atom 0.000836 -0.014068 0.013232 10 Atom 0.011531 -0.006696 -0.004836 11 Atom -0.000306 -0.005487 0.005793 12 Atom -0.000322 0.005940 -0.005618 13 Atom -0.002693 0.005066 -0.002373 14 Atom 0.001053 0.000579 -0.001632 15 Atom 0.002492 0.001292 -0.003784 16 Atom -0.067542 0.201149 -0.133608 17 Atom 0.722674 -0.061118 -0.661556 18 Atom -0.002330 0.003674 -0.001344 19 Atom -0.147219 -0.194944 0.342163 20 Atom -0.015955 -0.010983 0.026939 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004584 0.008978 -0.003962 2 Atom 0.000084 0.003743 -0.000879 3 Atom 0.000681 0.003272 -0.000340 4 Atom -0.002513 0.003960 -0.002696 5 Atom 0.007687 -0.016626 -0.008235 6 Atom 0.006046 0.001810 0.006889 7 Atom -0.011093 0.097462 -0.132698 8 Atom 0.056521 -0.100482 -0.078465 9 Atom -0.010864 -0.024876 0.011720 10 Atom 0.001577 -0.004898 -0.000597 11 Atom -0.003248 -0.003918 0.002162 12 Atom -0.007727 -0.002407 0.001134 13 Atom -0.002785 -0.002029 0.002587 14 Atom -0.003313 -0.001272 0.000805 15 Atom -0.006316 0.000330 -0.001719 16 Atom 0.199686 0.022384 0.118686 17 Atom 1.275066 -0.758108 -0.567144 18 Atom 0.004458 0.002386 0.004605 19 Atom 0.107261 -0.271705 -0.233005 20 Atom -0.001390 0.031182 0.020096 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0072 -0.961 -0.343 -0.321 0.2033 0.9511 0.2324 1 C(13) Bbb -0.0065 -0.869 -0.310 -0.290 -0.6599 -0.0423 0.7501 Bcc 0.0136 1.831 0.653 0.611 0.7233 -0.3059 0.6191 Baa -0.0040 -2.128 -0.759 -0.710 -0.3306 0.9154 0.2299 2 H(1) Bbb -0.0027 -1.464 -0.523 -0.488 0.8416 0.3961 -0.3670 Bcc 0.0067 3.593 1.282 1.198 0.4270 -0.0722 0.9014 Baa -0.0029 -1.561 -0.557 -0.521 -0.4800 0.7353 0.4785 3 H(1) Bbb -0.0015 -0.798 -0.285 -0.266 0.4775 0.6765 -0.5606 Bcc 0.0044 2.359 0.842 0.787 0.7359 0.0406 0.6759 Baa -0.0039 -2.081 -0.742 -0.694 -0.2943 0.5499 0.7817 4 H(1) Bbb -0.0026 -1.395 -0.498 -0.465 0.6357 0.7234 -0.2695 Bcc 0.0065 3.476 1.240 1.159 0.7137 -0.4176 0.5624 Baa -0.0260 -3.495 -1.247 -1.166 -0.0570 0.9603 0.2731 5 C(13) Bbb -0.0081 -1.094 -0.390 -0.365 0.4906 -0.2113 0.8454 Bcc 0.0342 4.589 1.637 1.531 0.8695 0.1822 -0.4591 Baa -0.0085 -4.536 -1.619 -1.513 0.6873 -0.6619 0.2992 6 H(1) Bbb -0.0023 -1.222 -0.436 -0.408 -0.6272 -0.3329 0.7041 Bcc 0.0108 5.759 2.055 1.921 0.3665 0.6716 0.6439 Baa -0.3090 -41.466 -14.796 -13.832 -0.2996 0.9381 0.1738 7 C(13) Bbb -0.2969 -39.836 -14.214 -13.288 0.9478 0.3135 -0.0582 Bcc 0.6059 81.302 29.011 27.120 0.1091 -0.1473 0.9831 Baa -0.1018 -54.308 -19.379 -18.115 -0.1839 0.9252 0.3320 8 H(1) Bbb -0.0736 -39.272 -14.013 -13.100 0.8137 -0.0462 0.5795 Bcc 0.1754 93.580 33.392 31.215 -0.5515 -0.3767 0.7443 Baa -0.0201 -2.696 -0.962 -0.899 0.6501 0.7240 0.2307 9 C(13) Bbb -0.0175 -2.347 -0.838 -0.783 -0.4740 0.6237 -0.6216 Bcc 0.0376 5.043 1.800 1.682 -0.5939 0.2948 0.7486 Baa -0.0069 -3.668 -1.309 -1.223 -0.0208 0.9718 0.2347 10 H(1) Bbb -0.0062 -3.284 -1.172 -1.095 0.2785 -0.2198 0.9349 Bcc 0.0130 6.951 2.480 2.319 0.9602 0.0848 -0.2661 Baa -0.0071 -3.765 -1.344 -1.256 0.4222 0.9062 -0.0237 11 H(1) Bbb -0.0015 -0.791 -0.282 -0.264 0.7779 -0.3488 0.5227 Bcc 0.0085 4.556 1.626 1.520 -0.4653 0.2392 0.8522 Baa -0.0071 -0.952 -0.340 -0.317 0.5949 0.2874 0.7506 12 C(13) Bbb -0.0044 -0.585 -0.209 -0.195 -0.5740 -0.5018 0.6471 Bcc 0.0115 1.537 0.548 0.513 -0.5626 0.8159 0.1335 Baa -0.0046 -2.445 -0.872 -0.815 0.7626 0.0471 0.6452 13 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.5606 -0.4496 0.6954 Bcc 0.0070 3.730 1.331 1.244 -0.3229 0.8920 0.3164 Baa -0.0026 -1.398 -0.499 -0.466 0.6881 0.6157 0.3840 14 H(1) Bbb -0.0019 -1.000 -0.357 -0.334 -0.1069 -0.4374 0.8929 Bcc 0.0045 2.399 0.856 0.800 0.7177 -0.6555 -0.2352 Baa -0.0053 -2.813 -1.004 -0.938 0.4820 0.6247 0.6144 15 H(1) Bbb -0.0031 -1.668 -0.595 -0.556 -0.4868 -0.3921 0.7806 Bcc 0.0084 4.481 1.599 1.495 0.7285 -0.6753 0.1150 Baa -0.2035 14.723 5.253 4.911 0.6085 -0.4846 0.6284 16 O(17) Bbb -0.1325 9.585 3.420 3.197 -0.6596 0.1315 0.7401 Bcc 0.3359 -24.308 -8.674 -8.108 0.4413 0.8648 0.2396 Baa -1.0066 72.833 25.989 24.295 -0.3570 0.7851 0.5061 17 O(17) Bbb -0.9948 71.981 25.684 24.010 0.5466 -0.2637 0.7948 Bcc 2.0013 -144.814 -51.673 -48.305 0.7574 0.5604 -0.3350 Baa -0.0047 -2.511 -0.896 -0.838 0.8653 -0.4968 0.0663 18 H(1) Bbb -0.0040 -2.141 -0.764 -0.714 -0.2797 -0.3688 0.8864 Bcc 0.0087 4.652 1.660 1.552 0.4159 0.7856 0.4581 Baa -0.2837 20.529 7.325 6.848 -0.3059 0.9280 0.2127 19 O(17) Bbb -0.2676 19.362 6.909 6.458 0.8704 0.1820 0.4574 Bcc 0.5513 -39.890 -14.234 -13.306 -0.3858 -0.3251 0.8634 Baa -0.0373 2.699 0.963 0.900 0.7571 0.4214 -0.4993 20 O(17) Bbb -0.0111 0.804 0.287 0.268 -0.5061 0.8615 -0.0403 Bcc 0.0484 -3.502 -1.250 -1.168 0.4132 0.2832 0.8655 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\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,-1.8323075896,0.3015123331,-1.5213497879\H,-1.2615437068 ,0.2698680836,-2.4490640657\H,-2.7889644288,-0.1897711707,-1.690666396 2\H,-2.0082037951,1.3408462954,-1.2549370821\C,-1.0742553328,-0.416879 2906,-0.429222609\H,-0.9326648706,-1.4721103078,-0.6811425963\C,0.3169 916945,0.1349170232,-0.0644580328\H,0.1062899073,-0.3051898064,1.16228 4201\C,1.5412456703,-0.4761047681,-0.6958463921\H,2.3943989422,0.16310 96356,-0.4797140813\H,1.4015286374,-0.4561750428,-1.7831146274\C,1.826 9221692,-1.8986537934,-0.2277140418\H,1.0029797787,-2.5775293399,-0.44 49610433\H,2.7160515536,-2.2858526905,-0.7227620668\H,1.9995328443,-1. 9250062679,0.8479403918\O,-1.7996789833,-0.3175839527,0.7855494742\O,- 0.9064517454,-0.7918444926,1.7462765297\H,1.0833302888,2.3698963247,1. 3326320988\O,0.2387608706,1.511628385,-0.0845423509\O,1.4155150955,2.0 843298427,0.4739604781\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.809 936\S2=0.759797\S2-1=0.\S2A=0.750047\RMSD=9.514e-09\RMSF=3.971e-06\Dip ole=0.6863147,0.0000704,-0.7383636\Quadrupole=-0.9122841,0.5528194,0.3 594648,-1.3830101,4.3442616,4.6335669\PG=C01 [X(C5H11O4)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 5 days 5 hours 50 minutes 48.2 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:30:31 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-16ooh-avtz-14-ts042.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.8323075896,0.3015123331,-1.5213497879 H,0,-1.2615437068,0.2698680836,-2.4490640657 H,0,-2.7889644288,-0.1897711707,-1.6906663962 H,0,-2.0082037951,1.3408462954,-1.2549370821 C,0,-1.0742553328,-0.4168792906,-0.429222609 H,0,-0.9326648706,-1.4721103078,-0.6811425963 C,0,0.3169916945,0.1349170232,-0.0644580328 H,0,0.1062899073,-0.3051898064,1.162284201 C,0,1.5412456703,-0.4761047681,-0.6958463921 H,0,2.3943989422,0.1631096356,-0.4797140813 H,0,1.4015286374,-0.4561750428,-1.7831146274 C,0,1.8269221692,-1.8986537934,-0.2277140418 H,0,1.0029797787,-2.5775293399,-0.4449610433 H,0,2.7160515536,-2.2858526905,-0.7227620668 H,0,1.9995328443,-1.9250062679,0.8479403918 O,0,-1.7996789833,-0.3175839527,0.7855494742 O,0,-0.9064517454,-0.7918444926,1.7462765297 H,0,1.0833302888,2.3698963247,1.3326320988 O,0,0.2387608706,1.511628385,-0.0845423509 O,0,1.4155150955,2.0843298427,0.4739604781 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) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5405 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4184 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3202 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5069 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3791 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2663 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5246 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3949 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.964 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4229 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.346 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7299 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7999 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1064 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7968 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.009 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9179 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.9939 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.2163 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.4465 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.3243 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.5343 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.5056 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.2923 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.632 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.5703 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.7103 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 116.4084 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.1787 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.4018 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.7345 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.6979 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.6374 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.8976 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.2024 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.2393 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.1949 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.8136 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.7773 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.5509 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1099 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.802 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.6597 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.4363 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 100.5959 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.9884 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 60.3456 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 177.4549 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.0331 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 179.3671 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -63.5236 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.7566 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -59.9094 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 57.1999 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 149.8438 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -95.5697 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 39.9438 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -85.5352 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 29.0513 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 164.5648 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 29.6752 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 144.2617 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -80.2248 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -169.6565 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 68.8167 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -44.3248 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -8.2683 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -129.0815 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 99.5772 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 168.6811 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 53.6447 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -68.7892 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -90.9995 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 153.9641 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 31.5302 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 36.8944 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -78.1421 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 159.4241 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 169.5527 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 75.8054 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -53.4746 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -17.3057 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.4883 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.6117 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.7746 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.8096 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.6861 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.9276 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.5746 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.5488 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.1625 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 35.1581 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -104.9815 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 -1.832308 0.301512 -1.521350 2 1 0 -1.261544 0.269868 -2.449064 3 1 0 -2.788964 -0.189771 -1.690666 4 1 0 -2.008204 1.340846 -1.254937 5 6 0 -1.074255 -0.416879 -0.429223 6 1 0 -0.932665 -1.472110 -0.681143 7 6 0 0.316992 0.134917 -0.064458 8 1 0 0.106290 -0.305190 1.162284 9 6 0 1.541246 -0.476105 -0.695846 10 1 0 2.394399 0.163110 -0.479714 11 1 0 1.401529 -0.456175 -1.783115 12 6 0 1.826922 -1.898654 -0.227714 13 1 0 1.002980 -2.577529 -0.444961 14 1 0 2.716052 -2.285853 -0.722762 15 1 0 1.999533 -1.925006 0.847940 16 8 0 -1.799679 -0.317584 0.785549 17 8 0 -0.906452 -0.791844 1.746277 18 1 0 1.083330 2.369896 1.332632 19 8 0 0.238761 1.511628 -0.084542 20 8 0 1.415515 2.084330 0.473960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089691 0.000000 3 H 1.088678 1.766196 0.000000 4 H 1.087258 1.769303 1.772636 0.000000 5 C 1.511116 2.141602 2.140805 2.154916 0.000000 6 H 2.158945 2.503637 2.471716 3.065738 1.094086 7 C 2.601879 2.862924 3.520929 2.877158 1.540487 8 H 3.365730 3.904292 4.066343 3.608806 1.984705 9 C 3.559074 3.389082 4.452232 4.026473 2.629723 10 H 4.355365 4.153992 5.334621 4.622872 3.517172 11 H 3.331712 2.839469 4.199970 3.890313 2.822069 12 C 4.461411 4.378984 5.134873 5.124231 3.263908 13 H 4.181668 4.153573 4.651023 5.007690 2.997259 14 H 5.293370 5.033199 5.969556 5.979527 4.236231 15 H 5.025328 5.130529 5.690806 5.581204 3.654281 16 O 2.388751 3.331278 2.669582 2.637700 1.418369 17 O 3.567915 4.342143 3.964710 3.843112 2.213945 18 H 4.574316 4.920343 5.539576 4.160774 3.940232 19 O 2.796090 3.063306 3.826423 2.539260 2.358380 20 O 4.208094 4.359242 5.247361 3.906879 3.642903 6 7 8 9 10 6 H 0.000000 7 C 2.127082 0.000000 8 H 2.416475 1.320222 0.000000 9 C 2.666923 1.506916 2.353924 0.000000 10 H 3.712664 2.118691 2.854979 1.087740 0.000000 11 H 2.773973 2.116457 3.221151 1.096390 1.751616 12 C 2.828932 2.538100 2.726132 1.524600 2.153231 13 H 2.241529 2.823602 2.924178 2.183726 3.073818 14 H 3.738588 3.471164 3.779852 2.157795 2.481924 15 H 3.337813 2.811885 2.511371 2.166246 2.505756 16 O 2.058113 2.325417 1.942884 3.658065 4.407068 17 O 2.521074 2.373702 1.266304 3.472014 4.094214 18 H 4.783361 2.744862 2.853018 3.524788 3.142198 19 O 3.260501 1.379079 2.207477 2.453822 2.573216 20 O 4.415482 2.301490 2.810278 2.817815 2.357710 11 12 13 14 15 11 H 0.000000 12 C 2.163556 0.000000 13 H 2.539614 1.089472 0.000000 14 H 2.489988 1.088828 1.759791 0.000000 15 H 3.072055 1.089735 1.757981 1.763722 0.000000 16 O 4.106699 4.083959 3.804787 5.151787 4.125737 17 O 4.230372 3.548662 3.411176 4.631495 3.245891 18 H 4.218508 4.605228 5.257691 5.344757 4.418206 19 O 2.847706 3.764675 4.175541 4.578772 3.972443 20 O 3.398345 4.065189 4.769437 4.714025 4.068871 16 17 18 19 20 16 O 0.000000 17 O 1.394910 0.000000 18 H 3.979145 3.758582 0.000000 19 O 2.873728 3.157435 1.859652 0.000000 20 O 4.025388 3.909309 0.963956 1.422906 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 -1.830727 0.265332 -1.521825 2 1 0 -1.257782 0.229593 -2.448046 3 1 0 -2.783456 -0.234333 -1.688743 4 1 0 -2.014674 1.305688 -1.265011 5 6 0 -1.069835 -0.437857 -0.421807 6 1 0 -0.920109 -1.494228 -0.664058 7 6 0 0.316621 0.127189 -0.059092 8 1 0 0.106495 -0.303541 1.171072 9 6 0 1.546584 -0.480541 -0.682512 10 1 0 2.394648 0.166712 -0.470306 11 1 0 1.409035 -0.471257 -1.770199 12 6 0 1.841513 -1.896785 -0.201184 13 1 0 1.022948 -2.583495 -0.414091 14 1 0 2.734458 -2.281920 -0.690945 15 1 0 2.012026 -1.912356 0.875015 16 8 0 -1.798532 -0.333046 0.790541 17 8 0 -0.903950 -0.792308 1.757276 18 1 0 1.063865 2.379940 1.319678 19 8 0 0.228512 1.503067 -0.091557 20 8 0 1.399921 2.089183 0.464261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6417345 1.3407898 1.1214856 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 513.5041088601 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 = 513.4921682556 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts042.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 = 0.7598 S= 0.5049 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) = -497.809935981 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.93822870D+02 **** Warning!!: The largest beta MO coefficient is 0.94114216D+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= 7.41D+01 2.61D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D+01 4.91D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.51D-01 1.05D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-02 1.15D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.40D-04 1.55D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.08D-06 1.38D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.39D-08 1.54D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.05D-10 1.64D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.70D-12 1.45D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.17D-14 1.35D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 89.56 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 -- -19.35206 -19.33443 -19.31648 -19.30639 -10.37300 Alpha occ. eigenvalues -- -10.36040 -10.30384 -10.29004 -10.28785 -1.27403 Alpha occ. eigenvalues -- -1.24553 -1.05763 -0.98323 -0.90813 -0.85516 Alpha occ. eigenvalues -- -0.79612 -0.74313 -0.69048 -0.64463 -0.62561 Alpha occ. eigenvalues -- -0.60375 -0.59034 -0.55707 -0.54249 -0.54017 Alpha occ. eigenvalues -- -0.50779 -0.49348 -0.48700 -0.48199 -0.46174 Alpha occ. eigenvalues -- -0.45410 -0.44203 -0.43299 -0.41086 -0.40068 Alpha occ. eigenvalues -- -0.33905 -0.31447 Alpha virt. eigenvalues -- 0.02825 0.03217 0.03638 0.04209 0.05267 Alpha virt. eigenvalues -- 0.05624 0.05744 0.06586 0.06808 0.07833 Alpha virt. eigenvalues -- 0.08301 0.09017 0.09678 0.10634 0.11102 Alpha virt. eigenvalues -- 0.11499 0.11773 0.12065 0.12323 0.13103 Alpha virt. eigenvalues -- 0.13678 0.13986 0.14669 0.14725 0.15106 Alpha virt. eigenvalues -- 0.15544 0.15726 0.16205 0.17313 0.17495 Alpha virt. eigenvalues -- 0.18635 0.19063 0.19301 0.19797 0.20574 Alpha virt. eigenvalues -- 0.21144 0.21882 0.22169 0.22399 0.23241 Alpha virt. eigenvalues -- 0.23643 0.24237 0.24902 0.25094 0.26206 Alpha virt. eigenvalues -- 0.26269 0.27054 0.27359 0.27844 0.28205 Alpha virt. eigenvalues -- 0.28588 0.29052 0.29548 0.29769 0.30014 Alpha virt. eigenvalues -- 0.30629 0.31379 0.32189 0.32919 0.33417 Alpha virt. eigenvalues -- 0.33800 0.34312 0.34940 0.35391 0.35570 Alpha virt. eigenvalues -- 0.36227 0.36736 0.37719 0.37956 0.38345 Alpha virt. eigenvalues -- 0.38387 0.38674 0.39292 0.39877 0.40340 Alpha virt. eigenvalues -- 0.40600 0.41223 0.41377 0.42007 0.42513 Alpha virt. eigenvalues -- 0.42702 0.43514 0.43750 0.44215 0.44585 Alpha virt. eigenvalues -- 0.45136 0.45802 0.46126 0.47222 0.48143 Alpha virt. eigenvalues -- 0.48205 0.48855 0.49257 0.49465 0.50133 Alpha virt. eigenvalues -- 0.50456 0.51050 0.52125 0.52329 0.52902 Alpha virt. eigenvalues -- 0.53398 0.54021 0.54791 0.55570 0.56025 Alpha virt. eigenvalues -- 0.56306 0.56863 0.57361 0.58168 0.58604 Alpha virt. eigenvalues -- 0.59124 0.60022 0.60632 0.61435 0.62401 Alpha virt. eigenvalues -- 0.63234 0.63895 0.65167 0.65457 0.65800 Alpha virt. eigenvalues -- 0.66018 0.66856 0.67452 0.68542 0.69200 Alpha virt. eigenvalues -- 0.69906 0.70860 0.71657 0.72058 0.72825 Alpha virt. eigenvalues -- 0.73220 0.75097 0.75797 0.76364 0.76849 Alpha virt. eigenvalues -- 0.77087 0.78041 0.78295 0.79179 0.80153 Alpha virt. eigenvalues -- 0.80357 0.81401 0.82191 0.82761 0.83341 Alpha virt. eigenvalues -- 0.83593 0.83993 0.85114 0.85620 0.86024 Alpha virt. eigenvalues -- 0.87185 0.87883 0.88079 0.88514 0.89974 Alpha virt. eigenvalues -- 0.90174 0.91093 0.91649 0.91749 0.92884 Alpha virt. eigenvalues -- 0.93362 0.93756 0.94038 0.94342 0.95650 Alpha virt. eigenvalues -- 0.96157 0.96364 0.97206 0.98415 0.98934 Alpha virt. eigenvalues -- 0.99307 0.99962 1.00449 1.01351 1.01987 Alpha virt. eigenvalues -- 1.02208 1.02725 1.03283 1.04009 1.04648 Alpha virt. eigenvalues -- 1.05264 1.06459 1.07022 1.07751 1.08186 Alpha virt. eigenvalues -- 1.08648 1.10053 1.10261 1.10965 1.11518 Alpha virt. eigenvalues -- 1.11718 1.13501 1.14252 1.15099 1.15961 Alpha virt. eigenvalues -- 1.16151 1.16743 1.17839 1.18384 1.19414 Alpha virt. eigenvalues -- 1.19595 1.20235 1.21009 1.21800 1.22031 Alpha virt. eigenvalues -- 1.22673 1.23115 1.24627 1.25781 1.25949 Alpha virt. eigenvalues -- 1.27267 1.27601 1.28302 1.29871 1.30323 Alpha virt. eigenvalues -- 1.31918 1.32432 1.32622 1.33891 1.34757 Alpha virt. eigenvalues -- 1.35023 1.36565 1.37152 1.38904 1.39193 Alpha virt. eigenvalues -- 1.39752 1.41603 1.42522 1.43024 1.44120 Alpha virt. eigenvalues -- 1.44520 1.44935 1.46175 1.46669 1.47531 Alpha virt. eigenvalues -- 1.47857 1.48534 1.49108 1.50280 1.50791 Alpha virt. eigenvalues -- 1.51297 1.51701 1.52664 1.54297 1.54661 Alpha virt. eigenvalues -- 1.55598 1.56264 1.56416 1.57032 1.58539 Alpha virt. eigenvalues -- 1.58834 1.59436 1.59552 1.60240 1.61462 Alpha virt. eigenvalues -- 1.61715 1.62472 1.62766 1.63579 1.65134 Alpha virt. eigenvalues -- 1.65287 1.66384 1.67300 1.67691 1.68035 Alpha virt. eigenvalues -- 1.68551 1.70072 1.70754 1.71209 1.72466 Alpha virt. eigenvalues -- 1.72531 1.73522 1.74042 1.74876 1.75857 Alpha virt. eigenvalues -- 1.76436 1.77401 1.78726 1.80487 1.81004 Alpha virt. eigenvalues -- 1.81725 1.82397 1.83168 1.85250 1.85760 Alpha virt. eigenvalues -- 1.86974 1.88161 1.88411 1.89103 1.90091 Alpha virt. eigenvalues -- 1.90877 1.92331 1.92514 1.94591 1.94927 Alpha virt. eigenvalues -- 1.97184 1.97654 1.98390 1.99762 2.00439 Alpha virt. eigenvalues -- 2.02415 2.03899 2.04879 2.05476 2.06748 Alpha virt. eigenvalues -- 2.08173 2.09814 2.10650 2.11363 2.11391 Alpha virt. eigenvalues -- 2.12473 2.13345 2.13812 2.14220 2.15162 Alpha virt. eigenvalues -- 2.16954 2.18068 2.19493 2.20634 2.20787 Alpha virt. eigenvalues -- 2.22630 2.23622 2.24849 2.25035 2.26542 Alpha virt. eigenvalues -- 2.27998 2.28767 2.30082 2.30908 2.33611 Alpha virt. eigenvalues -- 2.33716 2.34925 2.36089 2.37698 2.38781 Alpha virt. eigenvalues -- 2.39144 2.40017 2.42671 2.43167 2.44846 Alpha virt. eigenvalues -- 2.46888 2.47483 2.48783 2.49727 2.51514 Alpha virt. eigenvalues -- 2.53281 2.54328 2.57286 2.58033 2.59872 Alpha virt. eigenvalues -- 2.62659 2.63330 2.65066 2.65988 2.67499 Alpha virt. eigenvalues -- 2.69031 2.71184 2.73426 2.75644 2.77505 Alpha virt. eigenvalues -- 2.78701 2.81144 2.82508 2.82669 2.86058 Alpha virt. eigenvalues -- 2.86948 2.88487 2.89932 2.91077 2.93912 Alpha virt. eigenvalues -- 2.95922 2.96298 2.97868 2.99927 3.03531 Alpha virt. eigenvalues -- 3.05924 3.07937 3.08920 3.12737 3.15448 Alpha virt. eigenvalues -- 3.16398 3.17516 3.18719 3.20530 3.22108 Alpha virt. eigenvalues -- 3.23539 3.24448 3.26953 3.27614 3.28460 Alpha virt. eigenvalues -- 3.30744 3.31975 3.32801 3.34246 3.36514 Alpha virt. eigenvalues -- 3.37498 3.40595 3.41252 3.41413 3.41896 Alpha virt. eigenvalues -- 3.44873 3.45432 3.46826 3.48158 3.49180 Alpha virt. eigenvalues -- 3.50385 3.51452 3.51810 3.52730 3.54035 Alpha virt. eigenvalues -- 3.54985 3.56728 3.58153 3.58576 3.58728 Alpha virt. eigenvalues -- 3.61496 3.63242 3.64606 3.65433 3.67191 Alpha virt. eigenvalues -- 3.69355 3.70394 3.71419 3.71562 3.72790 Alpha virt. eigenvalues -- 3.74312 3.75459 3.76067 3.77411 3.78387 Alpha virt. eigenvalues -- 3.80491 3.80807 3.84469 3.85754 3.85896 Alpha virt. eigenvalues -- 3.86973 3.89638 3.90406 3.92181 3.94395 Alpha virt. eigenvalues -- 3.95241 3.95745 3.96464 3.98027 3.98305 Alpha virt. eigenvalues -- 4.00784 4.02172 4.02998 4.04040 4.05694 Alpha virt. eigenvalues -- 4.06301 4.08063 4.09586 4.11426 4.12355 Alpha virt. eigenvalues -- 4.13183 4.14845 4.16113 4.18473 4.18762 Alpha virt. eigenvalues -- 4.21854 4.24339 4.25310 4.26242 4.28582 Alpha virt. eigenvalues -- 4.29426 4.30828 4.33233 4.34460 4.36164 Alpha virt. eigenvalues -- 4.36775 4.37518 4.38263 4.39163 4.41124 Alpha virt. eigenvalues -- 4.44099 4.45173 4.46553 4.49020 4.49431 Alpha virt. eigenvalues -- 4.51175 4.53979 4.54529 4.56289 4.58247 Alpha virt. eigenvalues -- 4.58733 4.60256 4.61276 4.62530 4.63271 Alpha virt. eigenvalues -- 4.63598 4.65682 4.67573 4.69245 4.69588 Alpha virt. eigenvalues -- 4.72487 4.73489 4.75505 4.77193 4.77382 Alpha virt. eigenvalues -- 4.81240 4.83638 4.84726 4.86857 4.89073 Alpha virt. eigenvalues -- 4.89622 4.90310 4.93214 4.94709 4.95987 Alpha virt. eigenvalues -- 4.97847 4.98762 5.00202 5.01405 5.02419 Alpha virt. eigenvalues -- 5.04765 5.06154 5.07187 5.10414 5.13023 Alpha virt. eigenvalues -- 5.13712 5.14549 5.16408 5.17269 5.19391 Alpha virt. eigenvalues -- 5.20662 5.20963 5.23843 5.25073 5.27505 Alpha virt. eigenvalues -- 5.29633 5.31381 5.31712 5.34209 5.35261 Alpha virt. eigenvalues -- 5.38487 5.40290 5.42233 5.42625 5.45726 Alpha virt. eigenvalues -- 5.50533 5.51769 5.54574 5.56808 5.59506 Alpha virt. eigenvalues -- 5.61378 5.64916 5.66576 5.70690 5.72174 Alpha virt. eigenvalues -- 5.77403 5.78020 5.86901 5.89335 5.92038 Alpha virt. eigenvalues -- 5.93445 5.94656 5.96670 5.97788 6.00014 Alpha virt. eigenvalues -- 6.02169 6.04261 6.05516 6.10799 6.13485 Alpha virt. eigenvalues -- 6.15457 6.22260 6.23943 6.29431 6.32046 Alpha virt. eigenvalues -- 6.36524 6.38538 6.46807 6.48250 6.48694 Alpha virt. eigenvalues -- 6.52092 6.54567 6.57556 6.60381 6.60766 Alpha virt. eigenvalues -- 6.62560 6.64755 6.65707 6.69230 6.69850 Alpha virt. eigenvalues -- 6.72193 6.73947 6.76997 6.79282 6.79808 Alpha virt. eigenvalues -- 6.87600 6.90739 6.93140 6.94382 6.97516 Alpha virt. eigenvalues -- 7.00328 7.00509 7.01618 7.05041 7.06218 Alpha virt. eigenvalues -- 7.12029 7.13484 7.15278 7.20781 7.23030 Alpha virt. eigenvalues -- 7.27016 7.30886 7.35217 7.37639 7.43597 Alpha virt. eigenvalues -- 7.48729 7.56043 7.64184 7.67551 7.72699 Alpha virt. eigenvalues -- 7.80124 7.91881 8.01484 8.25015 8.37806 Alpha virt. eigenvalues -- 8.43914 14.10712 15.02833 15.47790 15.91086 Alpha virt. eigenvalues -- 17.21512 17.67283 18.21418 18.62733 19.02392 Beta occ. eigenvalues -- -19.34929 -19.33423 -19.31507 -19.29476 -10.36667 Beta occ. eigenvalues -- -10.36052 -10.30377 -10.28997 -10.28776 -1.26906 Beta occ. eigenvalues -- -1.23272 -1.05221 -0.96411 -0.90231 -0.85013 Beta occ. eigenvalues -- -0.78830 -0.73971 -0.68567 -0.62705 -0.61602 Beta occ. eigenvalues -- -0.59667 -0.58347 -0.55079 -0.53852 -0.53541 Beta occ. eigenvalues -- -0.49864 -0.48868 -0.48349 -0.47366 -0.45729 Beta occ. eigenvalues -- -0.44717 -0.42562 -0.41685 -0.40869 -0.38684 Beta occ. eigenvalues -- -0.32101 Beta virt. eigenvalues -- -0.05524 0.02961 0.03309 0.03677 0.04347 Beta virt. eigenvalues -- 0.05358 0.05657 0.05809 0.06720 0.06857 Beta virt. eigenvalues -- 0.08005 0.08384 0.09197 0.09847 0.10783 Beta virt. eigenvalues -- 0.11263 0.11590 0.11893 0.12142 0.12400 Beta virt. eigenvalues -- 0.13233 0.13815 0.14151 0.14779 0.14834 Beta virt. eigenvalues -- 0.15185 0.15651 0.15831 0.16358 0.17432 Beta virt. eigenvalues -- 0.17639 0.18757 0.19156 0.19385 0.20145 Beta virt. eigenvalues -- 0.20883 0.21385 0.22078 0.22384 0.22591 Beta virt. eigenvalues -- 0.23347 0.23833 0.24383 0.25035 0.25496 Beta virt. eigenvalues -- 0.26323 0.26487 0.27299 0.27494 0.27960 Beta virt. eigenvalues -- 0.28430 0.28817 0.29279 0.29728 0.30223 Beta virt. eigenvalues -- 0.30284 0.30738 0.31513 0.32284 0.32981 Beta virt. eigenvalues -- 0.33591 0.33898 0.34343 0.35119 0.35548 Beta virt. eigenvalues -- 0.35764 0.36424 0.36867 0.37821 0.38084 Beta virt. eigenvalues -- 0.38439 0.38509 0.38922 0.39409 0.39999 Beta virt. eigenvalues -- 0.40413 0.40881 0.41289 0.41478 0.42156 Beta virt. eigenvalues -- 0.42585 0.42873 0.43578 0.43871 0.44339 Beta virt. eigenvalues -- 0.44670 0.45247 0.45862 0.46307 0.47304 Beta virt. eigenvalues -- 0.48224 0.48336 0.48937 0.49315 0.49546 Beta virt. eigenvalues -- 0.50235 0.50932 0.51152 0.52187 0.52522 Beta virt. eigenvalues -- 0.52956 0.53612 0.54213 0.54872 0.55637 Beta virt. eigenvalues -- 0.56096 0.56390 0.56994 0.57594 0.58243 Beta virt. eigenvalues -- 0.58822 0.59191 0.60194 0.60723 0.61560 Beta virt. eigenvalues -- 0.62526 0.63329 0.64021 0.65240 0.65569 Beta virt. eigenvalues -- 0.65856 0.66110 0.67036 0.67527 0.68672 Beta virt. eigenvalues -- 0.69316 0.69998 0.71036 0.71826 0.72148 Beta virt. eigenvalues -- 0.72933 0.73276 0.75203 0.75832 0.76492 Beta virt. eigenvalues -- 0.76930 0.77164 0.78120 0.78390 0.79211 Beta virt. eigenvalues -- 0.80211 0.80494 0.81504 0.82239 0.82855 Beta virt. eigenvalues -- 0.83410 0.83657 0.84047 0.85143 0.85691 Beta virt. eigenvalues -- 0.86112 0.87271 0.87951 0.88157 0.88614 Beta virt. eigenvalues -- 0.90064 0.90256 0.91158 0.91704 0.92078 Beta virt. eigenvalues -- 0.93017 0.93460 0.93901 0.94094 0.94515 Beta virt. eigenvalues -- 0.95732 0.96245 0.96399 0.97337 0.98468 Beta virt. eigenvalues -- 0.99077 0.99329 1.00127 1.00505 1.01491 Beta virt. eigenvalues -- 1.02142 1.02462 1.02836 1.03377 1.04062 Beta virt. eigenvalues -- 1.04798 1.05412 1.06604 1.07133 1.07832 Beta virt. eigenvalues -- 1.08229 1.08720 1.10212 1.10315 1.11085 Beta virt. eigenvalues -- 1.11565 1.11810 1.13573 1.14316 1.15185 Beta virt. eigenvalues -- 1.16056 1.16254 1.16811 1.17968 1.18445 Beta virt. eigenvalues -- 1.19517 1.19691 1.20314 1.21102 1.21912 Beta virt. eigenvalues -- 1.22107 1.22780 1.23186 1.24674 1.25815 Beta virt. eigenvalues -- 1.26059 1.27392 1.27664 1.28337 1.29925 Beta virt. eigenvalues -- 1.30400 1.32074 1.32558 1.32776 1.33938 Beta virt. eigenvalues -- 1.34850 1.35106 1.36619 1.37246 1.38959 Beta virt. eigenvalues -- 1.39335 1.39814 1.41696 1.42579 1.43159 Beta virt. eigenvalues -- 1.44211 1.44723 1.45044 1.46366 1.46825 Beta virt. eigenvalues -- 1.47636 1.47917 1.48616 1.49236 1.50357 Beta virt. eigenvalues -- 1.50911 1.51429 1.51816 1.52788 1.54466 Beta virt. eigenvalues -- 1.54767 1.55686 1.56328 1.56515 1.57139 Beta virt. eigenvalues -- 1.58614 1.58922 1.59508 1.59666 1.60320 Beta virt. eigenvalues -- 1.61557 1.61905 1.62646 1.62883 1.63654 Beta virt. eigenvalues -- 1.65211 1.65402 1.66557 1.67412 1.67761 Beta virt. eigenvalues -- 1.68178 1.68696 1.70232 1.70905 1.71337 Beta virt. eigenvalues -- 1.72595 1.72723 1.73693 1.74124 1.75062 Beta virt. eigenvalues -- 1.75947 1.76627 1.77583 1.78865 1.80739 Beta virt. eigenvalues -- 1.81183 1.81849 1.82640 1.83313 1.85508 Beta virt. eigenvalues -- 1.85817 1.87086 1.88351 1.88625 1.89224 Beta virt. eigenvalues -- 1.90370 1.91032 1.92443 1.92804 1.94664 Beta virt. eigenvalues -- 1.95024 1.97538 1.97933 1.98599 1.99949 Beta virt. eigenvalues -- 2.00509 2.02716 2.04053 2.05051 2.05837 Beta virt. eigenvalues -- 2.06921 2.08335 2.09943 2.10884 2.11473 Beta virt. eigenvalues -- 2.11537 2.12603 2.13429 2.13946 2.14463 Beta virt. eigenvalues -- 2.15299 2.17201 2.18264 2.19684 2.20754 Beta virt. eigenvalues -- 2.20898 2.22781 2.23700 2.25105 2.25338 Beta virt. eigenvalues -- 2.26701 2.28207 2.28967 2.30358 2.31143 Beta virt. eigenvalues -- 2.33760 2.33909 2.35123 2.36370 2.37962 Beta virt. eigenvalues -- 2.38895 2.39439 2.40258 2.43068 2.43466 Beta virt. eigenvalues -- 2.44982 2.47144 2.47990 2.49018 2.50049 Beta virt. eigenvalues -- 2.51807 2.53531 2.54579 2.57547 2.58305 Beta virt. eigenvalues -- 2.60275 2.62993 2.63600 2.65406 2.66224 Beta virt. eigenvalues -- 2.67765 2.69217 2.71406 2.73655 2.75846 Beta virt. eigenvalues -- 2.77812 2.78851 2.81353 2.82792 2.83032 Beta virt. eigenvalues -- 2.86369 2.87138 2.88904 2.90273 2.91364 Beta virt. eigenvalues -- 2.94225 2.96249 2.96688 2.98575 3.00315 Beta virt. eigenvalues -- 3.03893 3.06192 3.08259 3.09109 3.13119 Beta virt. eigenvalues -- 3.15749 3.16631 3.17909 3.18966 3.20748 Beta virt. eigenvalues -- 3.22229 3.23724 3.24913 3.27277 3.27872 Beta virt. eigenvalues -- 3.28769 3.30909 3.32233 3.33115 3.34381 Beta virt. eigenvalues -- 3.36762 3.37834 3.41012 3.41548 3.41632 Beta virt. eigenvalues -- 3.42099 3.45184 3.45658 3.47089 3.48371 Beta virt. eigenvalues -- 3.49399 3.50558 3.51676 3.51992 3.52972 Beta virt. eigenvalues -- 3.54408 3.55302 3.56868 3.58325 3.58889 Beta virt. eigenvalues -- 3.59147 3.61697 3.63523 3.64888 3.65665 Beta virt. eigenvalues -- 3.67546 3.69665 3.70538 3.71528 3.71762 Beta virt. eigenvalues -- 3.72945 3.74526 3.75593 3.76289 3.77560 Beta virt. eigenvalues -- 3.78664 3.80759 3.81034 3.84665 3.85981 Beta virt. eigenvalues -- 3.86094 3.87299 3.90235 3.90661 3.92343 Beta virt. eigenvalues -- 3.94731 3.95547 3.96141 3.96680 3.98279 Beta virt. eigenvalues -- 3.98824 4.01211 4.02351 4.03299 4.04224 Beta virt. eigenvalues -- 4.05895 4.06548 4.08355 4.10062 4.11601 Beta virt. eigenvalues -- 4.12850 4.13540 4.15273 4.16332 4.18824 Beta virt. eigenvalues -- 4.18913 4.22096 4.24605 4.25605 4.26433 Beta virt. eigenvalues -- 4.28777 4.29647 4.31047 4.33783 4.34923 Beta virt. eigenvalues -- 4.36392 4.37158 4.38188 4.38471 4.39317 Beta virt. eigenvalues -- 4.41432 4.44254 4.45387 4.46863 4.49333 Beta virt. eigenvalues -- 4.49992 4.51450 4.54115 4.54686 4.56532 Beta virt. eigenvalues -- 4.58351 4.58942 4.60381 4.61468 4.62726 Beta virt. eigenvalues -- 4.63428 4.63806 4.65843 4.67696 4.69536 Beta virt. eigenvalues -- 4.69710 4.72692 4.73743 4.75904 4.77472 Beta virt. eigenvalues -- 4.77641 4.81493 4.83794 4.84913 4.87069 Beta virt. eigenvalues -- 4.89311 4.89763 4.90554 4.93301 4.94887 Beta virt. eigenvalues -- 4.96144 4.98001 4.98960 5.00344 5.01506 Beta virt. eigenvalues -- 5.02595 5.04917 5.06392 5.07304 5.10632 Beta virt. eigenvalues -- 5.13097 5.13846 5.14727 5.16581 5.17509 Beta virt. eigenvalues -- 5.19669 5.20839 5.21142 5.23994 5.25185 Beta virt. eigenvalues -- 5.27550 5.29787 5.31598 5.31950 5.34350 Beta virt. eigenvalues -- 5.35446 5.38714 5.40563 5.42374 5.42794 Beta virt. eigenvalues -- 5.45885 5.50630 5.52023 5.54703 5.56869 Beta virt. eigenvalues -- 5.59780 5.61630 5.65182 5.66963 5.70922 Beta virt. eigenvalues -- 5.72443 5.77709 5.78285 5.87340 5.89561 Beta virt. eigenvalues -- 5.92372 5.93641 5.94873 5.97302 5.97928 Beta virt. eigenvalues -- 6.00085 6.02415 6.04504 6.05677 6.11040 Beta virt. eigenvalues -- 6.14092 6.15720 6.23093 6.24601 6.29926 Beta virt. eigenvalues -- 6.32274 6.36833 6.38886 6.47409 6.48348 Beta virt. eigenvalues -- 6.49004 6.52270 6.54972 6.57814 6.60880 Beta virt. eigenvalues -- 6.61442 6.63234 6.65309 6.66421 6.69774 Beta virt. eigenvalues -- 6.71210 6.72902 6.74390 6.78588 6.79828 Beta virt. eigenvalues -- 6.80125 6.88242 6.90995 6.94389 6.94737 Beta virt. eigenvalues -- 6.98002 7.00846 7.01414 7.03077 7.05411 Beta virt. eigenvalues -- 7.07477 7.13522 7.14259 7.16645 7.22087 Beta virt. eigenvalues -- 7.23834 7.27905 7.32133 7.36039 7.38384 Beta virt. eigenvalues -- 7.44558 7.49461 7.57463 7.64773 7.69329 Beta virt. eigenvalues -- 7.73234 7.80484 7.92949 8.03318 8.25148 Beta virt. eigenvalues -- 8.38064 8.44422 14.12193 15.03048 15.47955 Beta virt. eigenvalues -- 15.91413 17.21719 17.67321 18.21523 18.63120 Beta virt. eigenvalues -- 19.02709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.075711 0.365533 0.470979 0.359543 -0.165517 -0.113856 2 H 0.365533 0.363696 -0.006101 -0.018867 -0.015606 -0.005684 3 H 0.470979 -0.006101 0.402557 0.006126 -0.059684 -0.030157 4 H 0.359543 -0.018867 0.006126 0.409263 0.003041 -0.000509 5 C -0.165517 -0.015606 -0.059684 0.003041 6.164092 0.439984 6 H -0.113856 -0.005684 -0.030157 -0.000509 0.439984 0.532931 7 C -0.036614 0.039429 -0.024258 -0.048390 -0.553511 -0.095911 8 H 0.003948 0.004065 -0.004960 -0.006444 -0.039844 -0.002177 9 C -0.040604 -0.004987 0.011473 -0.011760 -0.029558 -0.021593 10 H -0.000840 -0.001680 0.000397 -0.001059 -0.003517 -0.005872 11 H 0.001355 -0.002162 0.000675 -0.000534 -0.037297 -0.011671 12 C -0.003052 0.000830 -0.000044 -0.000011 -0.065992 0.005478 13 H 0.006125 -0.000815 0.001713 0.000401 -0.000467 -0.009091 14 H -0.001573 0.000318 -0.000392 0.000016 0.005642 0.007388 15 H 0.000985 -0.000109 0.000221 0.000045 -0.000288 -0.001025 16 O 0.056840 -0.002795 0.013484 0.017915 -0.307532 -0.080524 17 O -0.015236 -0.000178 -0.000344 -0.000688 0.083443 0.060194 18 H -0.002127 -0.000222 -0.000219 -0.000653 0.007672 0.001411 19 O 0.059139 0.005307 0.004063 0.025912 -0.005236 0.009729 20 O -0.010530 -0.004855 0.000273 -0.003914 0.016248 0.003414 7 8 9 10 11 12 1 C -0.036614 0.003948 -0.040604 -0.000840 0.001355 -0.003052 2 H 0.039429 0.004065 -0.004987 -0.001680 -0.002162 0.000830 3 H -0.024258 -0.004960 0.011473 0.000397 0.000675 -0.000044 4 H -0.048390 -0.006444 -0.011760 -0.001059 -0.000534 -0.000011 5 C -0.553511 -0.039844 -0.029558 -0.003517 -0.037297 -0.065992 6 H -0.095911 -0.002177 -0.021593 -0.005872 -0.011671 0.005478 7 C 7.503416 0.021908 -0.644417 -0.126253 -0.112288 0.150040 8 H 0.021908 0.686162 -0.065655 -0.016208 -0.001572 -0.013695 9 C -0.644417 -0.065655 6.214396 0.501183 0.450020 -0.098450 10 H -0.126253 -0.016208 0.501183 0.503124 -0.033396 -0.091627 11 H -0.112288 -0.001572 0.450020 -0.033396 0.512249 0.002460 12 C 0.150040 -0.013695 -0.098450 -0.091627 0.002460 5.915375 13 H -0.063789 -0.021419 0.099508 0.020291 -0.003832 0.261395 14 H 0.030589 0.012250 -0.097693 -0.027978 -0.027234 0.491232 15 H -0.014929 -0.024846 0.020046 -0.002691 0.012827 0.374091 16 O 0.169146 0.002451 0.030558 0.002046 0.006416 0.004658 17 O -0.242596 -0.071381 0.018263 0.005099 -0.006530 -0.002904 18 H -0.018622 0.028214 -0.008388 -0.000927 0.000738 -0.001864 19 O -0.511708 0.039826 0.104285 0.005252 0.025234 0.009005 20 O -0.268683 0.014616 0.081744 0.006663 -0.018441 -0.012199 13 14 15 16 17 18 1 C 0.006125 -0.001573 0.000985 0.056840 -0.015236 -0.002127 2 H -0.000815 0.000318 -0.000109 -0.002795 -0.000178 -0.000222 3 H 0.001713 -0.000392 0.000221 0.013484 -0.000344 -0.000219 4 H 0.000401 0.000016 0.000045 0.017915 -0.000688 -0.000653 5 C -0.000467 0.005642 -0.000288 -0.307532 0.083443 0.007672 6 H -0.009091 0.007388 -0.001025 -0.080524 0.060194 0.001411 7 C -0.063789 0.030589 -0.014929 0.169146 -0.242596 -0.018622 8 H -0.021419 0.012250 -0.024846 0.002451 -0.071381 0.028214 9 C 0.099508 -0.097693 0.020046 0.030558 0.018263 -0.008388 10 H 0.020291 -0.027978 -0.002691 0.002046 0.005099 -0.000927 11 H -0.003832 -0.027234 0.012827 0.006416 -0.006530 0.000738 12 C 0.261395 0.491232 0.374091 0.004658 -0.002904 -0.001864 13 H 0.438262 -0.057268 0.019728 -0.008910 0.023575 -0.000526 14 H -0.057268 0.465733 -0.015427 0.000084 0.000468 -0.000030 15 H 0.019728 -0.015427 0.367297 -0.001780 0.008858 -0.000400 16 O -0.008910 0.000084 -0.001780 8.855034 -0.225762 -0.001819 17 O 0.023575 0.000468 0.008858 -0.225762 8.882005 -0.001335 18 H -0.000526 -0.000030 -0.000400 -0.001819 -0.001335 0.608857 19 O 0.008189 -0.003117 0.005189 -0.018264 0.017308 0.040047 20 O 0.000207 0.000134 -0.001798 0.001558 0.008370 0.188155 19 20 1 C 0.059139 -0.010530 2 H 0.005307 -0.004855 3 H 0.004063 0.000273 4 H 0.025912 -0.003914 5 C -0.005236 0.016248 6 H 0.009729 0.003414 7 C -0.511708 -0.268683 8 H 0.039826 0.014616 9 C 0.104285 0.081744 10 H 0.005252 0.006663 11 H 0.025234 -0.018441 12 C 0.009005 -0.012199 13 H 0.008189 0.000207 14 H -0.003117 0.000134 15 H 0.005189 -0.001798 16 O -0.018264 0.001558 17 O 0.017308 0.008370 18 H 0.040047 0.188155 19 O 8.994635 -0.236539 20 O -0.236539 8.544513 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014632 -0.008518 0.005064 -0.002104 -0.002402 0.001863 2 H -0.008518 0.008176 -0.001274 -0.001938 0.001877 -0.003747 3 H 0.005064 -0.001274 0.000712 -0.000017 -0.002992 0.000505 4 H -0.002104 -0.001938 -0.000017 -0.000377 0.004885 0.001986 5 C -0.002402 0.001877 -0.002992 0.004885 -0.011455 0.002592 6 H 0.001863 -0.003747 0.000505 0.001986 0.002592 0.009969 7 C -0.008775 0.005974 -0.000734 -0.005268 -0.080281 -0.042134 8 H 0.000083 -0.001877 -0.000020 -0.000122 0.004512 0.002513 9 C 0.000953 0.000172 -0.000067 0.000262 0.028273 0.008136 10 H -0.000110 -0.000298 -0.000007 0.000113 0.006532 0.001924 11 H -0.000911 0.000871 -0.000022 -0.000171 -0.002458 -0.002060 12 C -0.000398 0.001009 0.000007 -0.000392 -0.004459 -0.006345 13 H 0.000175 0.000531 0.000016 -0.000151 -0.001309 -0.001717 14 H -0.000058 -0.000147 -0.000033 0.000031 0.001143 0.000572 15 H -0.000072 0.000154 0.000022 -0.000073 -0.001630 -0.001178 16 O 0.001680 -0.000134 0.000477 -0.000294 0.000914 0.000090 17 O 0.000884 -0.001254 -0.000107 0.001446 0.032332 0.011845 18 H 0.000081 0.000113 0.000019 -0.000099 -0.002072 -0.000338 19 O 0.003917 -0.000623 0.000328 0.000535 0.010293 0.003887 20 O 0.000388 -0.001061 -0.000007 0.000694 0.008920 0.001767 7 8 9 10 11 12 1 C -0.008775 0.000083 0.000953 -0.000110 -0.000911 -0.000398 2 H 0.005974 -0.001877 0.000172 -0.000298 0.000871 0.001009 3 H -0.000734 -0.000020 -0.000067 -0.000007 -0.000022 0.000007 4 H -0.005268 -0.000122 0.000262 0.000113 -0.000171 -0.000392 5 C -0.080281 0.004512 0.028273 0.006532 -0.002458 -0.004459 6 H -0.042134 0.002513 0.008136 0.001924 -0.002060 -0.006345 7 C 1.103584 -0.077125 -0.128791 -0.020984 0.005645 0.048256 8 H -0.077125 -0.057188 0.025656 0.002862 -0.001647 -0.005823 9 C -0.128791 0.025656 0.039353 0.008816 0.004173 -0.018311 10 H -0.020984 0.002862 0.008816 0.001600 -0.001844 -0.003941 11 H 0.005645 -0.001647 0.004173 -0.001844 0.017058 0.004347 12 C 0.048256 -0.005823 -0.018311 -0.003941 0.004347 0.013166 13 H 0.011106 -0.001733 -0.004691 -0.000634 0.001170 0.001621 14 H -0.006082 0.000839 0.006193 0.001541 -0.000955 -0.003410 15 H 0.013668 -0.000390 -0.006890 -0.000694 0.000224 0.002329 16 O 0.014201 -0.001810 -0.001572 -0.000661 0.000304 0.000602 17 O -0.171617 -0.032408 0.014852 0.002168 -0.000961 -0.008801 18 H 0.009907 -0.000834 -0.001342 -0.000249 0.000057 0.000580 19 O -0.084317 0.011609 0.001221 -0.000786 0.000211 -0.002389 20 O -0.043029 0.005781 0.008717 0.002902 -0.001237 -0.002499 13 14 15 16 17 18 1 C 0.000175 -0.000058 -0.000072 0.001680 0.000884 0.000081 2 H 0.000531 -0.000147 0.000154 -0.000134 -0.001254 0.000113 3 H 0.000016 -0.000033 0.000022 0.000477 -0.000107 0.000019 4 H -0.000151 0.000031 -0.000073 -0.000294 0.001446 -0.000099 5 C -0.001309 0.001143 -0.001630 0.000914 0.032332 -0.002072 6 H -0.001717 0.000572 -0.001178 0.000090 0.011845 -0.000338 7 C 0.011106 -0.006082 0.013668 0.014201 -0.171617 0.009907 8 H -0.001733 0.000839 -0.000390 -0.001810 -0.032408 -0.000834 9 C -0.004691 0.006193 -0.006890 -0.001572 0.014852 -0.001342 10 H -0.000634 0.001541 -0.000694 -0.000661 0.002168 -0.000249 11 H 0.001170 -0.000955 0.000224 0.000304 -0.000961 0.000057 12 C 0.001621 -0.003410 0.002329 0.000602 -0.008801 0.000580 13 H 0.002197 -0.001784 0.001117 -0.000192 -0.001970 0.000135 14 H -0.001784 -0.001670 -0.000551 -0.000032 0.000890 -0.000061 15 H 0.001117 -0.000551 0.000129 0.000101 -0.002394 0.000109 16 O -0.000192 -0.000032 0.000101 0.062733 -0.033610 0.000611 17 O -0.001970 0.000890 -0.002394 -0.033610 0.612444 -0.001974 18 H 0.000135 -0.000061 0.000109 0.000611 -0.001974 0.003382 19 O -0.000535 0.000170 -0.000471 -0.006404 0.019724 0.000972 20 O -0.000571 0.000293 -0.000358 -0.002113 0.005863 -0.003830 19 20 1 C 0.003917 0.000388 2 H -0.000623 -0.001061 3 H 0.000328 -0.000007 4 H 0.000535 0.000694 5 C 0.010293 0.008920 6 H 0.003887 0.001767 7 C -0.084317 -0.043029 8 H 0.011609 0.005781 9 C 0.001221 0.008717 10 H -0.000786 0.002902 11 H 0.000211 -0.001237 12 C -0.002389 -0.002499 13 H -0.000535 -0.000571 14 H 0.000170 0.000293 15 H -0.000471 -0.000358 16 O -0.006404 -0.002113 17 O 0.019724 0.005863 18 H 0.000972 -0.003830 19 O 0.145267 -0.012908 20 O -0.012908 0.027415 Mulliken charges and spin densities: 1 2 1 C -1.010209 0.006373 2 H 0.284882 -0.001993 3 H 0.214198 0.001871 4 H 0.270568 -0.001055 5 C 0.563929 -0.006780 6 H 0.317543 -0.009869 7 C 0.847440 0.543203 8 H 0.454763 -0.127120 9 C -0.508371 -0.014887 10 H 0.267993 -0.001749 11 H 0.242985 0.021794 12 C -0.924727 0.015149 13 H 0.286725 0.002781 14 H 0.216859 -0.003109 15 H 0.254005 0.003154 16 O -0.512802 0.034892 17 O -0.540629 0.447351 18 H 0.162038 0.005167 19 O -0.578256 0.089700 20 O -0.308936 -0.004874 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.240560 0.005196 5 C 0.881472 -0.016649 7 C 0.847440 0.543203 9 C 0.002606 0.005158 12 C -0.167138 0.017975 16 O -0.512802 0.034892 17 O -0.085865 0.320231 19 O -0.578256 0.089700 20 O -0.146898 0.000294 APT charges: 1 1 C 0.034878 2 H 0.012077 3 H 0.002177 4 H 0.019124 5 C 0.293318 6 H -0.044557 7 C 0.590829 8 H -0.254563 9 C 0.011661 10 H 0.022041 11 H -0.047651 12 C 0.059983 13 H -0.001662 14 H -0.010053 15 H -0.002235 16 O -0.327099 17 O 0.043123 18 H 0.250522 19 O -0.393606 20 O -0.258307 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.068256 5 C 0.248761 7 C 0.590829 9 C -0.013949 12 C 0.046034 16 O -0.327099 17 O -0.211440 19 O -0.393606 20 O -0.007785 Electronic spatial extent (au): = 1279.3902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7484 Y= -0.0038 Z= -1.8731 Tot= 2.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2861 YY= -54.2336 ZZ= -54.6644 XY= -1.8361 XZ= 5.8110 YZ= 6.2674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2247 YY= 0.8277 ZZ= 0.3970 XY= -1.8361 XZ= 5.8110 YZ= 6.2674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3152 YYY= 15.0819 ZZZ= 4.6201 XYY= -0.8542 XXY= 0.6352 XXZ= -4.3294 XZZ= 6.7085 YZZ= 13.2940 YYZ= 12.0267 XYZ= 2.1919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.5519 YYYY= -513.2320 ZZZZ= -360.3272 XXXY= 9.1099 XXXZ= 5.4171 YYYX= 17.9187 YYYZ= 33.0321 ZZZX= 7.5618 ZZZY= 15.8714 XXYY= -208.8928 XXZZ= -178.8730 YYZZ= -132.4861 XXYZ= 7.5655 YYXZ= 10.8437 ZZXY= 9.8009 N-N= 5.134921682556D+02 E-N=-2.193797541558D+03 KE= 4.949789933677D+02 Exact polarizability: 96.823 6.143 86.510 -3.395 -3.186 85.342 Approx polarizability: 97.248 6.501 89.988 -2.568 -4.551 96.351 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00110 1.23513 0.44073 0.41200 2 H(1) 0.00013 0.56517 0.20167 0.18852 3 H(1) 0.00075 3.36659 1.20128 1.12297 4 H(1) -0.00018 -0.79286 -0.28291 -0.26447 5 C(13) -0.01515 -17.03709 -6.07926 -5.68296 6 H(1) 0.00078 3.46694 1.23709 1.15645 7 C(13) 0.05081 57.12224 20.38263 19.05393 8 H(1) -0.01680 -75.11370 -26.80243 -25.05523 9 C(13) 0.00268 3.01525 1.07592 1.00578 10 H(1) 0.00149 6.64978 2.37281 2.21813 11 H(1) 0.01416 63.30369 22.58833 21.11584 12 C(13) 0.00597 6.71365 2.39560 2.23943 13 H(1) -0.00010 -0.45728 -0.16317 -0.15253 14 H(1) -0.00031 -1.36473 -0.48697 -0.45523 15 H(1) -0.00011 -0.51295 -0.18303 -0.17110 16 O(17) 0.04303 -26.08495 -9.30776 -8.70100 17 O(17) 0.03996 -24.22397 -8.64371 -8.08025 18 H(1) 0.00129 5.74455 2.04980 1.91618 19 O(17) 0.02010 -12.18494 -4.34789 -4.06446 20 O(17) 0.03009 -18.23830 -6.50788 -6.08364 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004020 -0.005217 0.001197 2 Atom -0.001152 -0.003738 0.004890 3 Atom 0.001379 -0.002259 0.000880 4 Atom 0.001924 -0.001412 -0.000512 5 Atom 0.023809 -0.023250 -0.000559 6 Atom -0.003468 0.000889 0.002578 7 Atom -0.287204 -0.287968 0.575172 8 Atom 0.001168 -0.062396 0.061228 9 Atom 0.000836 -0.014068 0.013232 10 Atom 0.011531 -0.006696 -0.004836 11 Atom -0.000306 -0.005487 0.005793 12 Atom -0.000322 0.005940 -0.005618 13 Atom -0.002693 0.005066 -0.002373 14 Atom 0.001053 0.000579 -0.001632 15 Atom 0.002492 0.001292 -0.003784 16 Atom -0.067542 0.201151 -0.133608 17 Atom 0.722670 -0.061108 -0.661562 18 Atom -0.002330 0.003674 -0.001344 19 Atom -0.147217 -0.194943 0.342160 20 Atom -0.015956 -0.010983 0.026939 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004584 0.008978 -0.003962 2 Atom 0.000084 0.003743 -0.000879 3 Atom 0.000681 0.003272 -0.000340 4 Atom -0.002513 0.003960 -0.002696 5 Atom 0.007687 -0.016626 -0.008235 6 Atom 0.006046 0.001810 0.006888 7 Atom -0.011093 0.097462 -0.132699 8 Atom 0.056521 -0.100482 -0.078465 9 Atom -0.010864 -0.024876 0.011720 10 Atom 0.001577 -0.004898 -0.000597 11 Atom -0.003248 -0.003918 0.002162 12 Atom -0.007727 -0.002407 0.001134 13 Atom -0.002785 -0.002029 0.002587 14 Atom -0.003313 -0.001272 0.000805 15 Atom -0.006316 0.000330 -0.001719 16 Atom 0.199687 0.022384 0.118687 17 Atom 1.275070 -0.758100 -0.567143 18 Atom 0.004458 0.002386 0.004605 19 Atom 0.107261 -0.271707 -0.233005 20 Atom -0.001390 0.031183 0.020097 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0072 -0.961 -0.343 -0.321 0.2033 0.9511 0.2324 1 C(13) Bbb -0.0065 -0.869 -0.310 -0.290 -0.6599 -0.0423 0.7501 Bcc 0.0136 1.831 0.653 0.611 0.7233 -0.3059 0.6191 Baa -0.0040 -2.128 -0.759 -0.710 -0.3306 0.9154 0.2299 2 H(1) Bbb -0.0027 -1.464 -0.523 -0.488 0.8417 0.3961 -0.3670 Bcc 0.0067 3.593 1.282 1.198 0.4270 -0.0722 0.9014 Baa -0.0029 -1.561 -0.557 -0.521 -0.4800 0.7353 0.4785 3 H(1) Bbb -0.0015 -0.798 -0.285 -0.266 0.4775 0.6765 -0.5606 Bcc 0.0044 2.359 0.842 0.787 0.7359 0.0406 0.6759 Baa -0.0039 -2.081 -0.742 -0.694 -0.2943 0.5499 0.7817 4 H(1) Bbb -0.0026 -1.395 -0.498 -0.465 0.6357 0.7234 -0.2695 Bcc 0.0065 3.476 1.240 1.159 0.7137 -0.4176 0.5624 Baa -0.0260 -3.495 -1.247 -1.166 -0.0570 0.9603 0.2731 5 C(13) Bbb -0.0081 -1.094 -0.390 -0.365 0.4906 -0.2113 0.8454 Bcc 0.0342 4.589 1.637 1.531 0.8695 0.1822 -0.4591 Baa -0.0085 -4.536 -1.619 -1.513 0.6873 -0.6619 0.2992 6 H(1) Bbb -0.0023 -1.222 -0.436 -0.408 -0.6272 -0.3329 0.7041 Bcc 0.0108 5.759 2.055 1.921 0.3665 0.6716 0.6439 Baa -0.3090 -41.466 -14.796 -13.832 -0.2996 0.9381 0.1738 7 C(13) Bbb -0.2969 -39.836 -14.214 -13.288 0.9478 0.3135 -0.0582 Bcc 0.6059 81.302 29.011 27.120 0.1091 -0.1473 0.9831 Baa -0.1018 -54.308 -19.378 -18.115 -0.1839 0.9252 0.3320 8 H(1) Bbb -0.0736 -39.272 -14.013 -13.100 0.8137 -0.0462 0.5795 Bcc 0.1754 93.580 33.392 31.215 -0.5515 -0.3767 0.7443 Baa -0.0201 -2.696 -0.962 -0.899 0.6501 0.7240 0.2307 9 C(13) Bbb -0.0175 -2.347 -0.838 -0.783 -0.4740 0.6236 -0.6216 Bcc 0.0376 5.043 1.800 1.682 -0.5939 0.2948 0.7486 Baa -0.0069 -3.668 -1.309 -1.223 -0.0208 0.9718 0.2347 10 H(1) Bbb -0.0062 -3.284 -1.172 -1.095 0.2785 -0.2198 0.9349 Bcc 0.0130 6.951 2.480 2.319 0.9602 0.0848 -0.2661 Baa -0.0071 -3.765 -1.344 -1.256 0.4222 0.9062 -0.0237 11 H(1) Bbb -0.0015 -0.791 -0.282 -0.264 0.7779 -0.3488 0.5227 Bcc 0.0085 4.556 1.626 1.520 -0.4653 0.2392 0.8522 Baa -0.0071 -0.952 -0.340 -0.317 0.5949 0.2874 0.7506 12 C(13) Bbb -0.0044 -0.585 -0.209 -0.195 -0.5741 -0.5018 0.6471 Bcc 0.0115 1.537 0.548 0.513 -0.5626 0.8159 0.1335 Baa -0.0046 -2.445 -0.872 -0.815 0.7626 0.0471 0.6452 13 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.5606 -0.4496 0.6954 Bcc 0.0070 3.730 1.331 1.244 -0.3229 0.8920 0.3164 Baa -0.0026 -1.398 -0.499 -0.466 0.6881 0.6157 0.3840 14 H(1) Bbb -0.0019 -1.000 -0.357 -0.334 -0.1069 -0.4374 0.8929 Bcc 0.0045 2.399 0.856 0.800 0.7177 -0.6555 -0.2352 Baa -0.0053 -2.813 -1.004 -0.938 0.4820 0.6247 0.6144 15 H(1) Bbb -0.0031 -1.668 -0.595 -0.556 -0.4868 -0.3921 0.7806 Bcc 0.0084 4.481 1.599 1.495 0.7285 -0.6753 0.1150 Baa -0.2035 14.723 5.253 4.911 0.6085 -0.4846 0.6284 16 O(17) Bbb -0.1325 9.585 3.420 3.197 -0.6596 0.1315 0.7401 Bcc 0.3359 -24.308 -8.674 -8.108 0.4413 0.8648 0.2396 Baa -1.0066 72.833 25.989 24.295 -0.3570 0.7851 0.5061 17 O(17) Bbb -0.9948 71.981 25.684 24.010 0.5466 -0.2638 0.7947 Bcc 2.0013 -144.814 -51.673 -48.305 0.7574 0.5604 -0.3350 Baa -0.0047 -2.511 -0.896 -0.838 0.8653 -0.4968 0.0664 18 H(1) Bbb -0.0040 -2.141 -0.764 -0.714 -0.2797 -0.3688 0.8864 Bcc 0.0087 4.652 1.660 1.552 0.4159 0.7856 0.4581 Baa -0.2837 20.529 7.325 6.848 -0.3058 0.9280 0.2127 19 O(17) Bbb -0.2676 19.362 6.909 6.458 0.8704 0.1820 0.4574 Bcc 0.5513 -39.890 -14.234 -13.306 -0.3858 -0.3251 0.8634 Baa -0.0373 2.699 0.963 0.900 0.7571 0.4214 -0.4993 20 O(17) Bbb -0.0111 0.804 0.287 0.268 -0.5061 0.8615 -0.0403 Bcc 0.0484 -3.502 -1.250 -1.168 0.4132 0.2832 0.8655 --------------------------------------------------------------------------------- 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 ----2094.7730 -9.0079 -7.1832 -0.0002 0.0006 0.0009 Low frequencies --- 5.1973 57.1790 77.6195 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 28.1761481 95.5304019 9.7767068 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 -- -2094.7730 57.1353 77.6108 Red. masses -- 1.1172 2.2037 3.5584 Frc consts -- 2.8885 0.0042 0.0126 IR Inten -- 1239.8750 0.7020 9.4077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.11 0.03 -0.01 -0.11 -0.06 2 1 0.00 0.00 -0.01 -0.08 0.18 0.02 -0.04 -0.27 -0.07 3 1 0.00 0.00 0.01 -0.06 0.12 0.02 -0.05 -0.06 0.03 4 1 0.00 0.00 0.00 -0.05 0.09 0.11 0.07 -0.06 -0.19 5 6 0.00 0.00 0.01 -0.03 0.03 -0.03 -0.03 -0.02 0.01 6 1 0.01 0.00 0.00 -0.03 0.05 -0.11 -0.07 -0.06 0.12 7 6 0.00 0.02 -0.06 -0.02 0.00 -0.03 -0.01 -0.04 -0.07 8 1 -0.63 -0.40 0.66 -0.01 -0.03 -0.04 0.03 -0.01 -0.05 9 6 0.00 0.00 0.01 -0.05 -0.03 -0.06 -0.04 -0.02 -0.16 10 1 0.01 0.00 -0.01 -0.07 0.06 -0.30 -0.06 0.07 -0.34 11 1 -0.02 0.00 0.01 -0.19 -0.27 -0.05 -0.19 -0.15 -0.14 12 6 0.00 0.00 0.00 0.08 0.08 0.19 0.13 0.05 -0.04 13 1 0.00 0.00 0.00 0.04 0.03 0.56 0.12 -0.01 0.21 14 1 0.00 0.00 0.00 -0.03 -0.02 0.07 0.05 0.03 -0.17 15 1 0.00 0.00 0.00 0.34 0.34 0.16 0.34 0.20 -0.07 16 8 -0.02 0.00 -0.02 -0.01 -0.05 -0.01 0.01 0.15 0.01 17 8 0.05 0.01 0.00 0.01 -0.09 -0.06 0.00 0.16 0.03 18 1 0.00 0.01 0.00 0.10 -0.06 -0.01 -0.13 -0.34 0.27 19 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 -0.04 -0.01 20 8 0.00 0.00 0.00 0.05 -0.04 -0.03 -0.05 -0.12 0.22 4 5 6 A A A Frequencies -- 121.9669 186.3825 194.9667 Red. masses -- 4.0913 1.6000 2.2402 Frc consts -- 0.0359 0.0327 0.0502 IR Inten -- 7.7024 0.4116 0.1148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 0.06 0.06 -0.07 -0.04 0.09 0.15 0.05 2 1 -0.25 0.08 -0.02 0.20 0.10 0.04 0.31 0.55 0.17 3 1 -0.15 0.08 0.18 0.17 -0.23 -0.22 0.22 0.04 -0.32 4 1 -0.08 0.06 0.12 -0.16 -0.12 0.00 -0.14 0.04 0.33 5 6 0.01 0.02 -0.06 0.04 0.00 0.01 0.00 -0.01 0.01 6 1 0.00 0.03 -0.13 0.10 0.00 0.02 -0.09 -0.02 -0.03 7 6 0.02 0.04 -0.12 0.01 0.05 0.01 0.02 -0.08 0.01 8 1 0.09 0.12 -0.10 0.02 0.05 0.01 0.00 -0.04 0.03 9 6 0.05 -0.05 0.04 -0.04 0.00 -0.03 0.02 -0.06 0.00 10 1 0.06 -0.10 0.16 0.02 -0.06 -0.10 0.01 -0.04 -0.01 11 1 0.21 -0.06 0.02 -0.11 -0.03 -0.02 0.00 -0.05 0.01 12 6 -0.12 -0.07 0.11 -0.15 -0.01 0.00 0.09 -0.07 -0.04 13 1 -0.11 -0.03 -0.08 -0.37 0.13 0.38 0.04 -0.05 0.10 14 1 -0.03 -0.11 0.32 -0.41 -0.25 -0.29 0.00 -0.08 -0.19 15 1 -0.37 -0.07 0.15 0.25 0.06 -0.06 0.27 -0.06 -0.07 16 8 0.08 -0.06 0.00 0.02 -0.04 0.00 0.00 0.03 0.02 17 8 0.18 0.02 -0.05 0.04 0.00 0.00 -0.02 0.04 0.04 18 1 -0.37 -0.15 0.15 0.00 -0.01 0.06 -0.22 0.04 -0.05 19 8 0.05 0.04 -0.22 0.01 0.05 0.02 -0.04 -0.08 -0.07 20 8 -0.12 0.01 0.19 0.00 0.05 0.04 -0.14 0.04 -0.02 7 8 9 A A A Frequencies -- 204.1124 231.5611 243.9044 Red. masses -- 1.2578 1.5725 1.8668 Frc consts -- 0.0309 0.0497 0.0654 IR Inten -- 0.1828 57.2385 45.8916 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.00 0.07 0.01 -0.03 -0.03 0.03 0.05 2 1 -0.16 -0.41 -0.11 0.13 -0.01 0.01 -0.14 0.00 -0.02 3 1 -0.17 0.34 0.33 0.07 0.02 -0.09 -0.08 0.10 0.15 4 1 0.47 0.17 -0.22 0.07 0.01 -0.05 0.07 0.04 0.08 5 6 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.03 -0.03 6 1 -0.03 0.00 0.00 -0.04 -0.01 0.05 0.07 -0.01 -0.11 7 6 0.02 -0.02 0.01 0.01 -0.01 -0.02 0.00 0.01 0.02 8 1 0.01 -0.04 0.01 0.04 -0.07 -0.03 -0.05 0.08 0.03 9 6 0.02 -0.02 0.01 -0.01 -0.02 -0.04 0.02 0.02 0.06 10 1 0.03 -0.03 0.02 0.00 -0.02 -0.08 0.01 0.01 0.11 11 1 0.02 0.00 0.01 -0.03 -0.08 -0.04 0.05 0.08 0.05 12 6 -0.01 -0.03 -0.01 -0.05 0.00 0.04 0.04 -0.01 -0.04 13 1 -0.13 0.05 0.21 0.02 -0.03 -0.11 -0.03 0.03 0.08 14 1 -0.16 -0.14 -0.20 0.07 0.02 0.24 -0.07 -0.03 -0.20 15 1 0.24 -0.01 -0.05 -0.27 0.03 0.08 0.22 -0.05 -0.07 16 8 0.02 0.02 0.00 0.04 0.07 0.03 -0.05 -0.14 -0.06 17 8 0.00 -0.04 -0.01 0.04 -0.05 -0.02 -0.05 0.11 0.06 18 1 -0.09 0.09 -0.03 0.26 -0.74 0.34 0.27 -0.73 0.32 19 8 -0.02 -0.02 0.00 -0.06 -0.01 0.06 0.03 0.02 -0.04 20 8 -0.06 0.06 -0.01 -0.06 0.06 -0.06 0.02 0.01 -0.03 10 11 12 A A A Frequencies -- 263.0003 293.1155 326.1024 Red. masses -- 2.5225 4.5409 3.5829 Frc consts -- 0.1028 0.2299 0.2245 IR Inten -- 7.3050 7.0088 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.08 0.00 0.11 -0.03 -0.01 0.11 0.04 -0.05 2 1 0.16 -0.08 0.00 0.23 -0.21 0.07 0.27 -0.04 0.05 3 1 0.05 0.30 0.00 0.10 0.01 -0.07 0.08 0.16 -0.22 4 1 0.40 0.13 -0.04 0.16 0.02 -0.19 0.20 0.07 -0.11 5 6 0.03 -0.05 0.00 -0.04 0.05 0.13 -0.07 -0.02 0.04 6 1 0.07 -0.02 -0.09 0.03 0.05 0.18 -0.13 -0.03 0.07 7 6 -0.02 0.00 0.01 -0.03 0.08 0.09 -0.09 0.01 -0.03 8 1 0.03 0.08 0.01 -0.15 0.08 0.18 0.01 0.05 -0.02 9 6 -0.10 -0.01 -0.11 -0.13 -0.04 -0.01 0.02 0.16 0.11 10 1 -0.07 0.01 -0.28 -0.11 0.00 -0.22 -0.05 0.16 0.39 11 1 -0.25 -0.12 -0.09 -0.35 -0.09 0.02 0.25 0.32 0.09 12 6 -0.07 0.04 0.01 0.07 -0.01 -0.06 -0.04 0.13 0.00 13 1 0.06 -0.06 -0.18 0.22 -0.16 -0.18 -0.15 0.23 0.11 14 1 0.10 0.11 0.27 0.18 0.21 -0.02 -0.16 0.05 -0.15 15 1 -0.36 0.10 0.06 -0.01 -0.06 -0.05 0.12 0.08 -0.02 16 8 -0.01 -0.17 -0.01 -0.09 -0.02 0.10 0.00 0.02 0.10 17 8 0.05 0.12 0.08 -0.09 -0.18 0.01 0.08 -0.05 0.01 18 1 -0.09 0.28 -0.13 -0.11 -0.23 0.12 0.02 -0.20 -0.06 19 8 -0.04 0.00 0.02 0.16 0.10 -0.26 -0.06 0.00 -0.13 20 8 -0.01 -0.04 0.01 0.02 0.10 0.06 0.01 -0.25 -0.04 13 14 15 A A A Frequencies -- 407.4085 505.4458 585.4025 Red. masses -- 3.6798 3.8791 3.4408 Frc consts -- 0.3599 0.5839 0.6947 IR Inten -- 0.7233 4.3138 3.9145 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.18 0.05 -0.03 0.12 -0.09 0.07 -0.17 2 1 -0.13 0.11 0.08 -0.18 0.07 -0.02 -0.17 -0.07 -0.21 3 1 0.01 -0.01 0.30 0.05 -0.11 0.35 0.03 -0.24 0.03 4 1 0.07 -0.07 0.37 0.00 -0.07 0.24 -0.36 0.10 -0.45 5 6 0.12 -0.09 0.04 0.19 0.01 -0.01 0.10 0.21 -0.06 6 1 0.09 -0.11 0.09 0.25 0.01 0.04 0.09 0.26 -0.26 7 6 0.11 -0.04 0.00 -0.04 0.11 0.12 0.07 -0.01 0.14 8 1 -0.09 -0.15 0.12 -0.01 0.17 0.14 0.00 -0.08 0.18 9 6 0.09 0.11 -0.13 -0.15 -0.03 0.12 0.00 0.02 0.02 10 1 0.11 0.10 -0.16 -0.06 -0.07 -0.15 0.04 0.03 -0.19 11 1 0.01 0.10 -0.12 -0.39 -0.13 0.14 -0.25 -0.01 0.05 12 6 -0.13 0.15 0.01 0.02 -0.07 -0.01 -0.02 0.04 -0.01 13 1 -0.23 0.28 0.01 0.15 -0.20 -0.08 -0.04 0.09 -0.06 14 1 -0.14 -0.11 0.19 0.07 0.20 -0.15 -0.02 0.01 0.03 15 1 -0.29 0.27 0.03 0.12 -0.21 -0.03 -0.08 0.02 0.00 16 8 0.03 0.07 -0.07 0.11 0.09 -0.12 0.09 -0.04 0.02 17 8 -0.20 -0.06 0.03 0.01 0.00 -0.10 -0.03 -0.04 0.17 18 1 -0.10 -0.05 -0.03 0.03 -0.06 -0.03 -0.08 -0.10 -0.03 19 8 0.05 -0.07 -0.09 -0.13 0.09 -0.03 0.01 -0.11 -0.04 20 8 -0.01 -0.03 0.00 -0.05 -0.15 -0.03 -0.07 -0.07 -0.04 16 17 18 A A A Frequencies -- 601.0620 677.0715 749.5194 Red. masses -- 5.5943 5.5497 1.5928 Frc consts -- 1.1908 1.4989 0.5272 IR Inten -- 9.0289 5.6938 3.6878 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.04 0.02 -0.11 0.05 -0.01 0.06 2 1 0.09 -0.11 0.06 -0.08 0.20 -0.14 0.02 -0.10 0.05 3 1 0.07 -0.07 0.03 -0.15 0.26 -0.19 0.12 -0.19 0.17 4 1 -0.04 0.04 -0.16 0.17 -0.01 0.18 -0.09 0.00 -0.09 5 6 0.05 0.13 0.07 0.03 -0.19 -0.16 0.07 0.12 0.03 6 1 0.14 0.15 0.06 0.02 -0.20 -0.15 0.11 0.14 -0.04 7 6 0.06 0.19 -0.18 -0.12 0.00 -0.17 -0.03 -0.02 -0.07 8 1 -0.07 0.02 -0.03 -0.07 -0.21 0.02 0.03 -0.07 -0.07 9 6 0.25 -0.06 -0.16 -0.14 -0.02 0.03 -0.10 -0.04 -0.05 10 1 0.32 -0.17 -0.14 -0.17 -0.06 0.28 -0.15 -0.14 0.50 11 1 0.39 -0.20 -0.17 0.17 0.06 -0.01 0.35 0.33 -0.10 12 6 0.08 -0.16 0.02 -0.01 -0.02 0.01 -0.02 0.00 -0.01 13 1 0.00 -0.07 0.03 0.14 -0.22 0.08 0.14 -0.26 0.21 14 1 0.05 -0.33 0.10 0.04 0.20 -0.09 0.08 0.15 0.06 15 1 0.01 -0.09 0.03 0.13 0.02 -0.01 0.08 0.31 -0.02 16 8 -0.06 -0.06 0.07 0.25 0.06 0.00 -0.01 -0.02 -0.01 17 8 -0.13 -0.06 0.11 -0.12 -0.10 0.28 -0.01 0.01 -0.01 18 1 0.06 0.06 -0.04 0.05 0.08 0.02 -0.03 -0.01 -0.01 19 8 -0.19 0.22 0.01 -0.02 0.13 -0.01 0.02 -0.04 0.02 20 8 -0.04 -0.13 -0.01 0.07 0.07 0.04 -0.02 0.01 -0.01 19 20 21 A A A Frequencies -- 853.3329 905.4581 957.6322 Red. masses -- 1.7147 2.1156 2.0351 Frc consts -- 0.7356 1.0219 1.0996 IR Inten -- 7.4420 10.1418 19.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.08 -0.07 0.01 0.10 -0.07 -0.02 -0.03 2 1 -0.13 0.16 -0.14 0.44 -0.38 0.43 0.11 0.06 0.08 3 1 -0.11 0.14 -0.07 0.00 0.01 -0.34 -0.17 0.26 -0.29 4 1 0.04 -0.02 0.11 0.00 0.13 -0.36 0.17 0.01 0.07 5 6 0.00 -0.08 -0.01 -0.13 0.00 0.07 -0.02 -0.02 0.04 6 1 -0.01 -0.10 0.10 -0.12 0.05 -0.22 0.14 -0.02 0.18 7 6 0.04 0.02 0.17 0.01 0.00 0.06 0.12 0.10 -0.04 8 1 -0.05 0.09 0.18 -0.02 -0.01 0.08 0.00 0.03 -0.03 9 6 0.02 -0.01 -0.08 0.01 0.01 -0.01 0.01 -0.04 0.03 10 1 0.14 -0.24 0.18 0.04 -0.03 0.01 0.23 -0.32 -0.03 11 1 0.01 0.45 -0.07 -0.05 0.13 0.00 0.07 -0.15 0.02 12 6 0.00 -0.05 -0.04 0.01 -0.03 -0.01 -0.09 0.07 0.01 13 1 0.09 -0.25 0.28 0.00 -0.04 0.07 0.17 -0.22 -0.02 14 1 0.12 -0.13 0.25 0.04 -0.09 0.09 0.00 0.53 -0.20 15 1 -0.04 0.46 -0.02 -0.03 0.11 0.00 0.19 0.00 -0.04 16 8 -0.02 0.02 0.02 0.16 -0.02 -0.11 0.01 -0.02 0.01 17 8 0.03 0.00 -0.02 -0.04 0.02 -0.02 -0.03 0.01 -0.02 18 1 0.03 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.03 19 8 -0.03 0.04 -0.02 -0.02 0.01 -0.02 0.10 -0.01 0.06 20 8 0.00 -0.02 0.00 0.01 0.00 0.01 -0.10 -0.05 -0.04 22 23 24 A A A Frequencies -- 994.1881 1019.7424 1044.2193 Red. masses -- 3.2885 6.7810 2.6035 Frc consts -- 1.9150 4.1546 1.6726 IR Inten -- 17.3061 21.2303 8.5160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.03 0.01 -0.07 0.07 0.04 0.06 2 1 0.07 0.06 0.06 -0.06 0.11 -0.10 -0.05 -0.19 -0.01 3 1 -0.10 0.16 -0.11 -0.07 0.10 -0.10 0.23 -0.35 0.25 4 1 0.18 -0.06 0.18 0.04 0.01 -0.01 -0.24 0.03 -0.19 5 6 -0.02 0.03 -0.01 0.09 0.00 -0.01 -0.04 -0.07 -0.11 6 1 0.19 0.04 0.08 0.16 -0.02 0.12 -0.47 -0.07 -0.39 7 6 -0.10 0.06 -0.02 -0.02 -0.03 0.00 -0.01 -0.10 0.04 8 1 0.03 0.06 -0.07 -0.26 -0.20 0.22 -0.08 -0.02 0.08 9 6 -0.04 0.10 -0.03 -0.08 0.07 -0.03 0.03 -0.10 0.03 10 1 -0.23 0.33 0.01 -0.28 0.31 0.07 0.08 -0.16 0.01 11 1 -0.11 0.23 -0.02 0.05 0.07 -0.05 0.03 -0.13 0.03 12 6 0.10 -0.12 0.01 0.06 -0.07 0.03 -0.01 0.09 -0.04 13 1 -0.14 0.14 0.06 -0.10 0.13 -0.03 -0.02 0.09 -0.01 14 1 0.02 -0.55 0.21 -0.03 -0.32 0.06 0.01 0.08 0.00 15 1 -0.17 -0.05 0.05 -0.09 -0.17 0.05 -0.03 0.17 -0.04 16 8 -0.01 0.03 -0.07 0.23 -0.14 0.34 0.00 0.01 0.05 17 8 0.04 -0.03 0.06 -0.23 0.15 -0.30 -0.01 0.01 -0.01 18 1 0.00 0.02 -0.04 0.01 0.02 -0.01 0.11 0.07 0.00 19 8 0.22 0.04 0.09 0.04 0.02 0.02 0.11 0.17 0.04 20 8 -0.17 -0.07 -0.08 -0.03 -0.01 -0.01 -0.11 -0.05 -0.04 25 26 27 A A A Frequencies -- 1075.3770 1100.7220 1131.9233 Red. masses -- 2.1919 2.1674 2.1508 Frc consts -- 1.4934 1.5472 1.6236 IR Inten -- 8.0531 13.4501 6.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.05 0.00 0.09 -0.07 0.05 0.09 -0.07 2 1 0.00 -0.13 0.02 -0.19 0.03 -0.18 -0.25 0.05 -0.24 3 1 0.13 -0.19 0.12 0.06 -0.11 0.13 0.10 -0.14 0.24 4 1 -0.12 0.02 -0.10 -0.27 0.07 -0.17 -0.29 0.04 -0.11 5 6 -0.03 -0.05 -0.09 -0.01 -0.08 0.17 -0.05 -0.06 0.17 6 1 -0.20 -0.03 -0.25 -0.13 -0.12 0.23 -0.08 -0.10 0.29 7 6 0.06 0.03 -0.04 0.04 -0.06 0.06 0.00 0.04 -0.15 8 1 0.01 -0.11 -0.11 0.06 0.03 0.11 0.03 0.24 -0.06 9 6 0.01 0.22 -0.01 -0.04 0.05 -0.13 0.01 0.00 0.13 10 1 0.18 0.06 -0.23 -0.18 0.15 0.17 0.10 -0.02 -0.16 11 1 -0.27 0.26 0.01 0.36 -0.05 -0.17 -0.35 0.07 0.16 12 6 -0.07 -0.15 0.07 -0.01 -0.02 0.11 0.01 -0.01 -0.08 13 1 0.21 -0.49 0.12 0.05 -0.01 -0.18 -0.03 -0.05 0.19 14 1 0.06 0.24 -0.03 -0.10 0.16 -0.21 0.10 -0.13 0.18 15 1 0.21 -0.14 0.03 0.14 -0.44 0.07 -0.10 0.36 -0.06 16 8 -0.03 0.01 0.05 0.02 -0.01 -0.08 0.05 -0.03 -0.04 17 8 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 -0.01 18 1 -0.04 -0.01 -0.01 0.04 0.02 0.00 -0.02 0.00 -0.01 19 8 0.02 -0.03 0.00 0.02 0.06 0.00 0.01 -0.03 0.03 20 8 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1172.5509 1189.5571 1232.4110 Red. masses -- 2.8395 1.9167 2.6984 Frc consts -- 2.3001 1.5980 2.4147 IR Inten -- 24.4505 30.7417 5.2481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.03 -0.01 0.07 0.03 0.05 -0.02 0.00 2 1 0.20 -0.19 0.23 0.03 -0.18 0.06 -0.08 0.01 -0.07 3 1 -0.03 0.02 -0.41 0.11 -0.14 -0.05 0.02 -0.02 0.11 4 1 -0.03 0.22 -0.45 -0.15 0.11 -0.26 -0.04 -0.07 0.12 5 6 0.23 -0.10 0.01 0.04 -0.12 -0.06 -0.11 -0.01 -0.04 6 1 0.11 -0.14 0.12 0.20 -0.08 -0.15 -0.35 -0.01 -0.17 7 6 0.14 -0.10 -0.09 -0.06 0.15 0.00 0.26 0.15 -0.03 8 1 0.05 -0.14 -0.11 -0.13 0.69 0.24 0.05 -0.20 -0.15 9 6 -0.08 0.00 0.07 -0.02 -0.02 -0.04 -0.17 -0.06 0.01 10 1 -0.23 0.20 0.05 0.03 -0.12 0.06 -0.11 -0.19 0.20 11 1 -0.23 0.14 0.08 0.22 -0.07 -0.07 -0.07 0.40 -0.01 12 6 0.02 -0.01 -0.02 0.04 0.02 0.01 0.11 0.03 0.04 13 1 -0.05 0.05 0.05 -0.03 0.11 -0.05 -0.15 0.38 -0.13 14 1 0.01 -0.10 0.05 -0.04 -0.10 -0.04 -0.07 -0.23 -0.07 15 1 -0.09 0.08 0.00 -0.05 -0.09 0.02 -0.17 -0.20 0.08 16 8 -0.12 0.03 0.02 -0.02 0.04 0.04 0.00 -0.01 0.00 17 8 0.03 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.02 18 1 0.08 0.05 0.01 -0.09 -0.05 -0.02 -0.05 -0.03 -0.02 19 8 -0.02 0.07 0.00 0.02 -0.11 0.03 -0.04 -0.03 0.00 20 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1244.1322 1303.6290 1343.2672 Red. masses -- 1.3130 1.3036 1.2306 Frc consts -- 1.1974 1.3053 1.3083 IR Inten -- 5.6365 2.8017 4.3445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.01 0.02 2 1 0.05 0.08 0.02 0.01 0.00 0.01 0.09 -0.04 0.09 3 1 -0.07 0.08 -0.02 0.01 -0.01 -0.02 0.04 -0.09 0.00 4 1 0.13 -0.06 0.13 0.01 0.02 -0.04 0.07 0.04 -0.03 5 6 0.00 0.07 -0.01 0.03 0.01 0.01 0.05 0.04 -0.08 6 1 -0.34 0.03 -0.03 0.09 -0.01 0.14 -0.58 -0.20 0.66 7 6 0.07 -0.09 -0.06 -0.09 -0.05 -0.04 -0.03 0.03 0.02 8 1 -0.15 0.76 0.33 -0.02 0.02 -0.03 0.01 -0.05 0.01 9 6 0.00 0.00 -0.01 0.04 -0.05 -0.04 -0.03 0.04 0.00 10 1 -0.14 0.17 0.03 0.29 -0.38 -0.04 0.16 -0.21 -0.02 11 1 -0.10 0.12 0.01 -0.41 0.63 0.02 0.12 -0.15 -0.02 12 6 -0.01 -0.02 0.02 0.02 0.04 0.08 0.02 0.00 -0.01 13 1 0.00 -0.03 -0.01 0.01 0.13 -0.19 -0.02 0.03 0.03 14 1 0.00 0.10 -0.05 -0.10 0.03 -0.14 0.02 -0.07 0.03 15 1 0.02 0.00 0.01 0.03 -0.22 0.07 -0.03 0.00 0.00 16 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 17 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.08 0.04 0.03 0.02 0.01 0.01 -0.09 -0.04 -0.02 19 8 -0.02 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1373.6466 1397.4445 1420.2409 Red. masses -- 1.4695 1.4242 1.2080 Frc consts -- 1.6337 1.6387 1.4356 IR Inten -- 5.7209 8.5942 18.8853 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.01 0.05 -0.03 0.05 -0.04 0.08 2 1 0.04 -0.20 0.05 0.17 -0.23 0.10 -0.32 0.17 -0.16 3 1 0.11 -0.17 0.07 0.08 -0.20 0.19 -0.02 0.21 -0.30 4 1 -0.03 0.02 0.06 0.03 -0.02 0.24 -0.14 0.03 -0.33 5 6 -0.07 0.00 -0.10 -0.08 0.01 -0.05 -0.01 0.01 -0.02 6 1 0.22 -0.10 0.53 0.52 0.03 0.23 -0.04 -0.02 0.10 7 6 0.03 0.05 0.02 0.06 -0.09 -0.01 -0.01 0.02 0.00 8 1 -0.05 -0.04 -0.04 -0.08 0.13 0.04 -0.01 -0.01 -0.01 9 6 0.08 -0.10 -0.01 -0.07 0.07 0.01 0.00 0.00 0.00 10 1 -0.39 0.50 0.05 0.21 -0.29 -0.01 0.00 0.00 0.01 11 1 -0.15 0.21 0.02 0.10 -0.16 -0.01 0.01 -0.01 0.00 12 6 -0.05 0.00 0.01 0.03 0.02 -0.01 -0.01 0.03 -0.01 13 1 0.04 -0.06 -0.08 0.03 -0.03 0.10 0.08 -0.10 0.05 14 1 -0.02 0.12 -0.03 -0.03 -0.15 0.02 -0.02 -0.11 0.07 15 1 0.11 0.07 -0.02 -0.11 -0.11 0.01 0.03 -0.13 -0.01 16 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.04 0.02 0.01 0.35 0.16 0.11 0.62 0.29 0.19 19 8 -0.01 -0.01 0.00 -0.01 0.01 -0.02 0.00 -0.03 -0.03 20 8 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.00 0.02 37 38 39 A A A Frequencies -- 1427.7290 1430.4203 1482.5049 Red. masses -- 1.3173 1.2957 1.0753 Frc consts -- 1.5820 1.5620 1.3924 IR Inten -- 49.5087 12.5928 2.3895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.06 0.03 -0.01 0.05 0.00 0.00 0.00 2 1 0.25 -0.07 0.12 -0.21 0.05 -0.10 0.01 0.00 0.00 3 1 -0.01 -0.13 0.21 0.01 0.10 -0.18 0.02 -0.04 0.01 4 1 0.12 -0.02 0.21 -0.10 0.02 -0.18 0.04 0.01 0.02 5 6 0.05 -0.02 0.04 -0.04 0.01 -0.03 0.00 0.00 0.00 6 1 -0.24 -0.01 -0.16 0.22 0.01 0.14 -0.02 0.00 -0.02 7 6 -0.04 0.06 0.00 0.01 -0.04 0.01 0.00 0.02 -0.01 8 1 0.05 -0.09 -0.04 -0.03 0.03 0.01 0.01 -0.01 -0.01 9 6 0.01 -0.02 0.00 -0.02 0.04 0.00 0.04 0.04 -0.05 10 1 -0.02 0.05 -0.05 0.08 -0.10 0.01 -0.04 -0.12 0.69 11 1 0.03 0.06 -0.01 0.04 -0.09 -0.01 -0.54 -0.39 0.04 12 6 0.01 -0.06 0.02 0.04 -0.11 0.03 0.00 0.00 0.01 13 1 -0.16 0.20 -0.12 -0.28 0.35 -0.16 0.04 0.01 -0.15 14 1 0.05 0.24 -0.13 0.06 0.39 -0.29 -0.02 -0.08 0.02 15 1 -0.01 0.26 0.02 -0.16 0.48 0.06 0.10 0.08 -0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.57 0.27 0.18 -0.09 -0.04 -0.03 0.03 0.01 0.01 19 8 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.2043 1504.2350 1506.9799 Red. masses -- 1.0481 1.0469 1.0390 Frc consts -- 1.3713 1.3957 1.3902 IR Inten -- 4.1754 4.1243 10.6356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.04 0.01 0.02 -0.01 0.01 0.00 2 1 0.30 0.59 0.16 -0.24 0.21 -0.13 -0.11 0.01 -0.06 3 1 -0.10 -0.01 0.48 0.27 -0.50 -0.18 0.10 -0.16 -0.11 4 1 0.10 0.11 -0.48 0.61 0.14 -0.07 0.20 0.03 0.04 5 6 -0.03 -0.02 -0.02 -0.02 0.00 0.02 0.00 0.00 0.01 6 1 0.11 -0.02 0.06 0.03 0.02 -0.05 -0.05 0.01 -0.05 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 10 1 -0.01 0.02 0.00 -0.01 0.00 0.01 -0.01 0.05 -0.08 11 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.07 -0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 0.04 13 1 0.04 -0.03 -0.03 -0.12 0.09 0.16 0.34 -0.30 -0.25 14 1 -0.04 -0.03 -0.06 0.12 0.14 0.11 -0.37 -0.31 -0.43 15 1 -0.04 0.04 0.01 0.01 -0.14 -0.01 -0.26 0.33 0.07 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 43 44 45 A A A Frequencies -- 1507.5328 1748.6629 3018.4516 Red. masses -- 1.0613 1.0413 1.0713 Frc consts -- 1.4211 1.8760 5.7506 IR Inten -- 8.9663 14.1904 16.6936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.03 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 6 1 0.04 0.01 -0.01 0.05 0.00 0.02 0.00 -0.03 -0.01 7 6 0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 8 1 -0.01 0.03 0.01 0.76 -0.12 0.64 0.00 0.00 0.00 9 6 -0.04 0.01 0.02 0.00 0.00 0.01 0.00 0.01 -0.08 10 1 0.05 -0.06 -0.13 0.00 0.00 -0.01 -0.15 -0.11 -0.06 11 1 0.14 0.03 0.00 -0.02 0.02 0.01 0.13 0.00 0.97 12 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.11 -0.56 0.00 0.00 0.00 -0.02 -0.01 0.00 14 1 0.04 -0.25 0.32 0.00 -0.01 0.00 0.03 -0.01 -0.02 15 1 0.62 0.24 -0.09 -0.01 0.01 0.00 -0.01 0.00 -0.05 16 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3049.0918 3059.5884 3067.9263 Red. masses -- 1.0817 1.0370 1.0362 Frc consts -- 5.9254 5.7193 5.7464 IR Inten -- 19.2145 23.2253 12.0178 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 -0.02 0.02 -0.04 2 1 0.05 0.00 -0.07 -0.01 0.00 0.02 -0.34 0.02 0.54 3 1 -0.07 -0.04 -0.01 0.02 0.01 0.00 0.51 0.27 0.08 4 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.08 -0.48 -0.13 5 6 0.01 -0.08 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.12 0.94 0.21 0.02 -0.15 -0.03 -0.01 0.09 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.01 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 13 1 -0.10 -0.08 -0.03 -0.44 -0.35 -0.12 0.01 0.00 0.00 14 1 0.06 -0.02 -0.03 0.43 -0.18 -0.24 -0.01 0.00 0.00 15 1 0.01 0.00 0.08 0.09 0.00 0.59 0.00 0.00 -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 49 50 51 A A A Frequencies -- 3120.5526 3136.4054 3140.0196 Red. masses -- 1.0948 1.1024 1.0974 Frc consts -- 6.2813 6.3890 6.3751 IR Inten -- 3.4088 17.9546 24.8534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.03 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 4 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 -0.03 -0.02 0.02 0.01 0.01 -0.04 -0.03 -0.02 10 1 0.56 0.42 0.14 -0.22 -0.16 -0.05 0.48 0.37 0.12 11 1 0.00 0.00 0.11 -0.01 0.00 -0.12 0.01 0.00 0.11 12 6 0.05 0.02 0.03 -0.03 0.02 0.08 -0.07 -0.01 0.00 13 1 -0.41 -0.34 -0.11 -0.09 -0.06 0.00 0.43 0.36 0.12 14 1 -0.14 0.07 0.09 0.55 -0.23 -0.29 0.40 -0.18 -0.23 15 1 -0.05 0.01 -0.39 -0.11 0.01 -0.67 0.00 -0.01 0.12 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 -- 3142.2100 3161.7067 3815.4068 Red. masses -- 1.1018 1.1031 1.0683 Frc consts -- 6.4097 6.4971 9.1630 IR Inten -- 10.4360 9.4539 52.7073 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.04 -0.01 -0.08 -0.04 0.00 0.00 0.00 2 1 -0.37 0.03 0.61 -0.14 -0.01 0.22 0.00 0.00 0.00 3 1 -0.59 -0.32 -0.11 0.38 0.19 0.06 0.00 0.00 0.00 4 1 0.00 0.12 0.02 -0.15 0.82 0.20 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 -0.01 0.08 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.30 0.88 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 0.02 -0.02 -0.06 ------------------- - 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 -- 1099.289351346.028431609.24159 X 0.98350 -0.17273 0.05374 Y 0.17053 0.98441 0.04314 Z -0.06035 -0.03327 0.99762 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07879 0.06435 0.05382 Rotational constants (GHZ): 1.64173 1.34079 1.12149 1 imaginary frequencies ignored. Zero-point vibrational energy 420456.7 (Joules/Mol) 100.49156 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.20 111.66 175.48 268.16 280.51 (Kelvin) 293.67 333.16 350.92 378.40 421.73 469.19 586.17 727.22 842.26 864.79 974.15 1078.39 1227.75 1302.75 1377.82 1430.41 1467.18 1502.40 1547.23 1583.69 1628.58 1687.04 1711.51 1773.16 1790.03 1875.63 1932.66 1976.37 2010.61 2043.41 2054.18 2058.05 2132.99 2144.07 2164.26 2168.21 2169.00 2515.93 4342.87 4386.96 4402.06 4414.06 4489.77 4512.58 4517.78 4520.93 4548.99 5489.51 Zero-point correction= 0.160144 (Hartree/Particle) Thermal correction to Energy= 0.170819 Thermal correction to Enthalpy= 0.171763 Thermal correction to Gibbs Free Energy= 0.123447 Sum of electronic and zero-point Energies= -497.649792 Sum of electronic and thermal Energies= -497.639117 Sum of electronic and thermal Enthalpies= -497.638173 Sum of electronic and thermal Free Energies= -497.686489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.190 37.768 101.690 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.256 Vibrational 105.413 31.806 30.443 Vibration 1 0.596 1.975 4.554 Vibration 2 0.599 1.964 3.950 Vibration 3 0.609 1.931 3.069 Vibration 4 0.632 1.858 2.264 Vibration 5 0.636 1.847 2.180 Vibration 6 0.640 1.834 2.096 Vibration 7 0.653 1.793 1.867 Vibration 8 0.659 1.773 1.774 Vibration 9 0.670 1.741 1.642 Vibration 10 0.688 1.687 1.456 Vibration 11 0.710 1.623 1.279 Vibration 12 0.772 1.454 0.936 Vibration 13 0.861 1.238 0.645 Vibration 14 0.942 1.063 0.475 Vibration 15 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.165379D-56 -56.781520 -130.744282 Total V=0 0.757215D+17 16.879219 38.865839 Vib (Bot) 0.242626D-70 -70.615063 -162.597192 Vib (Bot) 1 0.361545D+01 0.558162 1.285216 Vib (Bot) 2 0.265451D+01 0.423985 0.976261 Vib (Bot) 3 0.167475D+01 0.223949 0.515662 Vib (Bot) 4 0.107522D+01 0.031496 0.072521 Vib (Bot) 5 0.102466D+01 0.010580 0.024361 Vib (Bot) 6 0.975340D+00 -0.010844 -0.024969 Vib (Bot) 7 0.849985D+00 -0.070589 -0.162536 Vib (Bot) 8 0.802485D+00 -0.095563 -0.220042 Vib (Bot) 9 0.737428D+00 -0.132280 -0.304587 Vib (Bot) 10 0.651303D+00 -0.186217 -0.428780 Vib (Bot) 11 0.574335D+00 -0.240834 -0.554542 Vib (Bot) 12 0.435103D+00 -0.361408 -0.832173 Vib (Bot) 13 0.323590D+00 -0.490005 -1.128279 Vib (Bot) 14 0.258893D+00 -0.586879 -1.351339 Vib (Bot) 15 0.248155D+00 -0.605277 -1.393701 Vib (V=0) 0.111090D+04 3.045676 7.012928 Vib (V=0) 1 0.414986D+01 0.618033 1.423075 Vib (V=0) 2 0.320119D+01 0.505312 1.163523 Vib (V=0) 3 0.224779D+01 0.351756 0.809949 Vib (V=0) 4 0.168579D+01 0.226802 0.522232 Vib (V=0) 5 0.164014D+01 0.214882 0.494784 Vib (V=0) 6 0.159603D+01 0.203042 0.467521 Vib (V=0) 7 0.148614D+01 0.172060 0.396183 Vib (V=0) 8 0.144551D+01 0.160020 0.368460 Vib (V=0) 9 0.139095D+01 0.143313 0.329990 Vib (V=0) 10 0.132109D+01 0.120934 0.278461 Vib (V=0) 11 0.126149D+01 0.100882 0.232290 Vib (V=0) 12 0.116281D+01 0.065508 0.150838 Vib (V=0) 13 0.109558D+01 0.039642 0.091280 Vib (V=0) 14 0.106305D+01 0.026554 0.061143 Vib (V=0) 15 0.105819D+01 0.024565 0.056564 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.552383D+06 5.742240 13.221997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000371 0.000000521 -0.000000830 2 1 0.000000515 0.000000231 -0.000000266 3 1 0.000000213 0.000001130 -0.000000420 4 1 0.000000862 0.000000819 -0.000000510 5 6 0.000003345 0.000001835 -0.000005319 6 1 -0.000000721 0.000000379 0.000000723 7 6 0.000000017 -0.000005592 -0.000001475 8 1 -0.000000214 -0.000000383 0.000000517 9 6 -0.000000367 0.000000207 -0.000000924 10 1 0.000000677 -0.000001672 -0.000000117 11 1 0.000000085 -0.000000615 0.000000320 12 6 -0.000000610 -0.000001018 0.000000508 13 1 -0.000001366 -0.000000248 0.000000268 14 1 -0.000000690 -0.000001225 0.000001232 15 1 -0.000001482 -0.000000683 0.000000791 16 8 -0.000005531 0.000003131 -0.000001748 17 8 0.000002669 -0.000000852 0.000008744 18 1 -0.000000078 -0.000000872 -0.000001494 19 8 0.000014711 0.000012644 0.000007636 20 8 -0.000012407 -0.000007736 -0.000007635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014711 RMS 0.000003948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018625 RMS 0.000002181 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 --- -0.10534 0.00093 0.00190 0.00243 0.00386 Eigenvalues --- 0.00537 0.01096 0.01371 0.02786 0.03062 Eigenvalues --- 0.03510 0.03609 0.03871 0.04391 0.04474 Eigenvalues --- 0.04487 0.04586 0.05041 0.06697 0.07093 Eigenvalues --- 0.07208 0.09574 0.11068 0.11679 0.12258 Eigenvalues --- 0.12535 0.13220 0.14550 0.15014 0.15407 Eigenvalues --- 0.16143 0.17006 0.19034 0.20942 0.22077 Eigenvalues --- 0.24477 0.27074 0.28655 0.28943 0.29854 Eigenvalues --- 0.31241 0.31821 0.32667 0.34005 0.34126 Eigenvalues --- 0.34268 0.34339 0.34682 0.34852 0.34976 Eigenvalues --- 0.35190 0.35451 0.45805 0.52203 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A33 1 0.76008 -0.55650 -0.18326 0.09816 -0.07461 A19 R10 D27 D26 D35 1 -0.07375 0.06714 -0.06387 -0.05918 -0.05859 Angle between quadratic step and forces= 83.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024524 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R2 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 R3 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R4 2.85560 0.00000 0.00000 0.00000 0.00000 2.85560 R5 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R6 2.91110 0.00000 0.00000 -0.00002 -0.00002 2.91108 R7 2.68033 0.00000 0.00000 0.00002 0.00002 2.68035 R8 2.49486 0.00000 0.00000 0.00001 0.00001 2.49486 R9 2.84766 0.00000 0.00000 -0.00001 -0.00001 2.84765 R10 2.60608 0.00000 0.00000 0.00002 0.00002 2.60610 R11 2.39297 0.00000 0.00000 0.00001 0.00001 2.39297 R12 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R13 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R14 2.88108 0.00000 0.00000 0.00000 0.00000 2.88108 R15 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R16 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.63600 0.00001 0.00000 0.00002 0.00002 2.63602 R19 1.82161 0.00000 0.00000 0.00000 0.00000 1.82161 R20 2.68890 -0.00002 0.00000 -0.00006 -0.00006 2.68884 A1 1.89100 0.00000 0.00000 0.00000 0.00000 1.89100 A2 1.89769 0.00000 0.00000 0.00000 0.00000 1.89769 A3 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A4 1.90427 0.00000 0.00000 0.00000 0.00000 1.90427 A5 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A6 1.93747 0.00000 0.00000 0.00000 0.00000 1.93747 A7 1.93588 0.00000 0.00000 0.00000 0.00000 1.93589 A8 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 A9 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A10 1.85784 0.00000 0.00000 0.00002 0.00002 1.85786 A11 1.90807 0.00000 0.00000 -0.00001 -0.00001 1.90806 A12 1.80702 0.00000 0.00000 -0.00001 -0.00001 1.80700 A13 1.52726 0.00000 0.00000 0.00000 0.00000 1.52726 A14 2.08204 0.00000 0.00000 0.00004 0.00004 2.08208 A15 1.87853 0.00000 0.00000 -0.00001 -0.00001 1.87852 A16 1.96472 0.00000 0.00000 0.00003 0.00003 1.96475 A17 1.91481 0.00000 0.00000 -0.00003 -0.00003 1.91477 A18 2.03171 0.00000 0.00000 -0.00002 -0.00002 2.03169 A19 2.32441 0.00000 0.00000 0.00001 0.00001 2.32441 A20 1.89197 0.00000 0.00000 -0.00001 -0.00001 1.89196 A21 1.88032 0.00000 0.00000 0.00000 0.00000 1.88033 A22 1.98440 0.00000 0.00000 0.00001 0.00001 1.98442 A23 1.86117 0.00000 0.00000 -0.00001 -0.00001 1.86116 A24 1.91807 0.00000 0.00000 -0.00001 -0.00001 1.91807 A25 1.92339 0.00000 0.00000 0.00001 0.00001 1.92340 A26 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A27 1.92326 0.00000 0.00000 -0.00001 -0.00001 1.92326 A28 1.93406 0.00000 0.00000 0.00001 0.00001 1.93407 A29 1.88107 0.00000 0.00000 -0.00001 -0.00001 1.88106 A30 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A31 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A32 1.81169 0.00000 0.00000 0.00001 0.00001 1.81169 A33 1.63467 0.00000 0.00000 0.00000 0.00000 1.63467 A34 1.92748 0.00000 0.00000 0.00001 0.00001 1.92749 A35 1.75573 0.00000 0.00000 0.00001 0.00001 1.75574 D1 -1.08190 0.00000 0.00000 -0.00004 -0.00004 -1.08194 D2 1.05323 0.00000 0.00000 -0.00001 -0.00001 1.05322 D3 3.09717 0.00000 0.00000 -0.00003 -0.00003 3.09715 D4 0.99542 0.00000 0.00000 -0.00004 -0.00004 0.99538 D5 3.13055 0.00000 0.00000 -0.00001 -0.00001 3.13053 D6 -1.10870 0.00000 0.00000 -0.00003 -0.00003 -1.10872 D7 3.10244 0.00000 0.00000 -0.00004 -0.00004 3.10240 D8 -1.04562 0.00000 0.00000 -0.00001 -0.00001 -1.04563 D9 0.99833 0.00000 0.00000 -0.00002 -0.00002 0.99830 D10 2.61527 0.00000 0.00000 0.00004 0.00004 2.61531 D11 -1.66801 0.00000 0.00000 0.00008 0.00008 -1.66793 D12 0.69715 0.00000 0.00000 0.00008 0.00008 0.69723 D13 -1.49287 0.00000 0.00000 0.00006 0.00006 -1.49281 D14 0.50704 0.00000 0.00000 0.00010 0.00010 0.50714 D15 2.87220 0.00000 0.00000 0.00010 0.00010 2.87229 D16 0.51793 0.00000 0.00000 0.00005 0.00005 0.51798 D17 2.51784 0.00000 0.00000 0.00009 0.00009 2.51793 D18 -1.40019 0.00000 0.00000 0.00008 0.00008 -1.40010 D19 -2.96106 0.00000 0.00000 0.00000 0.00000 -2.96107 D20 1.20108 0.00000 0.00000 0.00000 0.00000 1.20108 D21 -0.77361 0.00000 0.00000 -0.00001 -0.00001 -0.77362 D22 -0.14431 0.00000 0.00000 -0.00011 -0.00011 -0.14442 D23 -2.25290 0.00000 0.00000 -0.00016 -0.00016 -2.25306 D24 1.73795 0.00000 0.00000 -0.00012 -0.00012 1.73783 D25 2.94404 0.00000 0.00000 0.00032 0.00032 2.94436 D26 0.93628 0.00000 0.00000 0.00034 0.00034 0.93661 D27 -1.20060 0.00000 0.00000 0.00031 0.00031 -1.20028 D28 -1.58824 0.00000 0.00000 0.00036 0.00036 -1.58788 D29 2.68718 0.00000 0.00000 0.00038 0.00038 2.68756 D30 0.55031 0.00000 0.00000 0.00035 0.00035 0.55066 D31 0.64393 0.00000 0.00000 0.00032 0.00032 0.64425 D32 -1.36384 0.00000 0.00000 0.00033 0.00033 -1.36350 D33 2.78248 0.00000 0.00000 0.00031 0.00031 2.78279 D34 2.95925 0.00000 0.00000 -0.00003 -0.00003 2.95922 D35 1.32305 0.00000 0.00000 -0.00002 -0.00002 1.32303 D36 -0.93331 0.00000 0.00000 -0.00001 -0.00001 -0.93332 D37 -0.30204 0.00000 0.00000 0.00011 0.00011 -0.30193 D38 1.03827 0.00000 0.00000 0.00030 0.00030 1.03857 D39 3.13482 0.00000 0.00000 0.00029 0.00029 3.13511 D40 -1.06072 0.00000 0.00000 0.00029 0.00029 -1.06043 D41 -3.12082 0.00000 0.00000 0.00029 0.00029 -3.12052 D42 -1.02427 0.00000 0.00000 0.00028 0.00028 -1.02398 D43 1.06339 0.00000 0.00000 0.00028 0.00028 1.06367 D44 -1.07468 0.00000 0.00000 0.00028 0.00028 -1.07440 D45 1.02187 0.00000 0.00000 0.00027 0.00027 1.02214 D46 3.10952 0.00000 0.00000 0.00027 0.00027 3.10979 D47 0.61362 0.00000 0.00000 -0.00004 -0.00004 0.61358 D48 -1.83227 0.00000 0.00000 0.00004 0.00004 -1.83223 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.856631D-09 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) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5405 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4184 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5069 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3791 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2663 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5246 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3949 -DE/DX = 0.0 ! ! R19 R(18,20) 0.964 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4229 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.346 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7299 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7999 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1064 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7968 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.009 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9179 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.9939 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.2163 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.4465 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.3243 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.5343 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.5056 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.2923 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.632 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.5703 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.7103 -DE/DX = 0.0 ! ! A18 A(9,7,19) 116.4084 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.1787 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.4018 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.7345 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.6979 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6374 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.8976 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.2024 -DE/DX = 0.0 ! ! A26 A(9,12,13) 112.2393 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1949 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8136 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.7773 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.5509 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1099 -DE/DX = 0.0 ! ! A32 A(5,16,17) 103.802 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.6597 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.4363 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.5959 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.9884 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.3456 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 177.4549 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.0331 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.3671 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -63.5236 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.7566 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9094 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 57.1999 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 149.8438 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -95.5697 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 39.9438 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -85.5352 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 29.0513 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 164.5648 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 29.6752 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 144.2617 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -80.2248 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -169.6565 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 68.8167 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -44.3248 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -8.2683 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -129.0815 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 99.5772 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 168.6811 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 53.6447 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -68.7892 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -90.9995 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 153.9641 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 31.5302 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 36.8944 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -78.1421 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 159.4241 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 169.5527 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 75.8054 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -53.4746 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -17.3057 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 59.4883 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 179.6117 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.7746 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.8096 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.6861 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.9276 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.5746 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.5488 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.1625 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.1581 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 1 hours 30 minutes 35.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 03:37:52 2017.