Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343987/Gau-2097.inp" -scrdir="/scratch/7343987/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 2102. 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=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-16ooh-avtz-14-ts044.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 1.72646 -0.41305 -1.61721 1 1.37623 -1.42505 -1.84194 1 1.37818 0.26582 -2.40372 1 2.82175 -0.41454 -1.62993 6 1.22576 0.06841 -0.26431 1 1.61557 1.06256 -0.02487 6 -0.31926 0.10454 -0.05374 1 -0.05019 -0.06575 1.27671 6 -1.14457 -1.06829 -0.54442 1 -0.56446 -1.97112 -0.32186 1 -1.23962 -1.0109 -1.63976 6 -2.53801 -1.16746 0.09415 1 -3.15157 -0.29161 -0.13996 1 -3.06072 -2.05533 -0.27823 1 -2.46376 -1.25391 1.18439 8 1.63843 -0.86449 0.74114 8 0.9501 -0.43282 1.91736 1 -0.96691 2.76763 0.76064 8 -0.98036 1.26949 -0.38735 8 -0.28277 2.43374 0.15032 Add virtual bond connecting atoms C7 and H8 Dist= 2.59D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5208 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5597 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4323 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.368 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5157 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3804 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2433 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.096 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.536 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0947 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0962 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4296 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9757 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4599 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8951 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4461 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.7233 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0782 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7391 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8749 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4054 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.9724 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.87 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.5929 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.6015 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.8711 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.1916 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 118.5377 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 117.4733 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.0021 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 115.7402 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.3007 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.1176 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.4672 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.1925 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.1633 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.8984 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.034 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.795 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.586 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.112 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.9231 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.9576 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.2862 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.8469 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.0155 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.013 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.8041 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 99.6854 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.442 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.2412 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.4591 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.673 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 62.6438 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 177.3441 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.0308 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -178.6524 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -63.9521 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 152.8286 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 43.2406 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -90.0445 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -80.9454 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 169.4666 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 36.1815 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 34.2864 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -75.3016 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 151.4133 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.3915 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.5262 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -47.2218 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -16.1649 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 102.7471 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -134.9283 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 39.3566 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -75.7207 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 160.9678 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -56.8035 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -171.8808 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 64.8077 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 176.4923 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 61.415 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -61.8965 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -46.6813 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 52.9662 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 175.6624 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -10.685 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.2311 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -177.9026 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -58.6003 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.1456 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.2793 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.0231 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.7539 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.1124 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.4147 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.4936 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -116.6749 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 1.726461 -0.413052 -1.617209 2 1 0 1.376234 -1.425052 -1.841939 3 1 0 1.378184 0.265820 -2.403718 4 1 0 2.821746 -0.414535 -1.629927 5 6 0 1.225765 0.068409 -0.264313 6 1 0 1.615567 1.062564 -0.024874 7 6 0 -0.319258 0.104541 -0.053744 8 1 0 -0.050187 -0.065752 1.276706 9 6 0 -1.144569 -1.068295 -0.544416 10 1 0 -0.564464 -1.971119 -0.321856 11 1 0 -1.239620 -1.010904 -1.639758 12 6 0 -2.538014 -1.167462 0.094147 13 1 0 -3.151569 -0.291608 -0.139964 14 1 0 -3.060720 -2.055331 -0.278234 15 1 0 -2.463755 -1.253908 1.184385 16 8 0 1.638425 -0.864490 0.741138 17 8 0 0.950104 -0.432822 1.917361 18 1 0 -0.966905 2.767631 0.760643 19 8 0 -0.980361 1.269493 -0.387353 20 8 0 -0.282770 2.433739 0.150322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094215 0.000000 3 H 1.095792 1.781754 0.000000 4 H 1.095360 1.776400 1.773558 0.000000 5 C 1.520799 2.177607 2.153893 2.155294 0.000000 6 H 2.173769 3.089861 2.519931 2.492566 1.094359 7 C 2.626270 2.900343 2.903394 3.552422 1.559725 8 H 3.413479 3.688946 3.961780 4.100996 2.005191 9 C 3.134173 2.857497 3.406046 4.163819 2.643679 10 H 3.058406 2.524906 3.621039 3.949737 2.714389 11 H 3.025818 2.656142 3.011072 4.104930 3.022398 12 C 4.656567 4.374485 4.861094 5.680348 3.977676 13 H 5.098252 4.968140 5.094504 6.157564 4.393874 14 H 5.235173 4.746471 5.441442 6.254813 4.783766 15 H 5.110174 4.892182 5.472162 6.046604 4.178493 16 O 2.402779 2.656174 3.351932 2.687872 1.432313 17 O 3.618882 3.911322 4.398076 4.010814 2.255421 18 H 4.798452 5.462813 4.666013 5.494987 3.625484 19 O 3.416195 3.863927 3.261261 4.340041 2.514902 20 O 3.907095 4.648835 3.739219 4.573835 2.835910 6 7 8 9 10 6 H 0.000000 7 C 2.159210 0.000000 8 H 2.396235 1.368026 0.000000 9 C 3.525455 1.515731 2.349308 0.000000 10 H 3.747528 2.107220 2.539745 1.095968 0.000000 11 H 3.880620 2.146328 3.288438 1.100955 1.764855 12 C 4.715869 2.561785 2.966731 1.535997 2.171134 13 H 4.957077 2.861180 3.417095 2.189720 3.089815 14 H 5.626111 3.497293 3.929322 2.171803 2.498057 15 H 4.844504 2.824396 2.691756 2.182534 2.527936 16 O 2.073845 2.324517 1.943251 3.072335 2.684642 17 O 2.539940 2.405264 1.243286 3.294211 3.110364 18 H 3.192719 2.859147 3.022375 4.055746 4.877450 19 O 2.629268 1.380386 2.327487 2.348805 3.267847 20 O 2.348297 2.338405 2.751416 3.672819 4.439040 11 12 13 14 15 11 H 0.000000 12 C 2.171811 0.000000 13 H 2.534229 1.094704 0.000000 14 H 2.502195 1.095537 1.771466 0.000000 15 H 3.087611 1.096178 1.775672 1.771412 0.000000 16 O 3.738081 4.237102 4.903935 4.953704 4.144393 17 O 4.216891 4.003845 4.590888 4.851792 3.586902 18 H 4.484822 4.289237 3.865591 5.359505 4.311948 19 O 2.614564 2.932043 2.685588 3.923551 3.322404 20 O 3.998189 4.249462 3.967592 5.296453 4.407349 16 17 18 19 20 16 O 0.000000 17 O 1.429554 0.000000 18 H 4.469947 3.905870 0.000000 19 O 3.561659 3.454892 1.887457 0.000000 20 O 3.862430 3.586025 0.975713 1.459862 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 1.726461 -0.413052 -1.617209 2 1 0 1.376234 -1.425052 -1.841939 3 1 0 1.378184 0.265820 -2.403718 4 1 0 2.821746 -0.414536 -1.629927 5 6 0 1.225765 0.068409 -0.264313 6 1 0 1.615567 1.062564 -0.024874 7 6 0 -0.319258 0.104541 -0.053744 8 1 0 -0.050187 -0.065752 1.276706 9 6 0 -1.144569 -1.068295 -0.544416 10 1 0 -0.564464 -1.971119 -0.321856 11 1 0 -1.239620 -1.010904 -1.639758 12 6 0 -2.538014 -1.167462 0.094147 13 1 0 -3.151569 -0.291608 -0.139964 14 1 0 -3.060720 -2.055331 -0.278234 15 1 0 -2.463755 -1.253908 1.184385 16 8 0 1.638425 -0.864490 0.741138 17 8 0 0.950104 -0.432822 1.917361 18 1 0 -0.966905 2.767631 0.760643 19 8 0 -0.980361 1.269493 -0.387353 20 8 0 -0.282770 2.433739 0.150322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6184228 1.2956946 1.1090982 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 508.0205181258 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 = 508.0086423010 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811502464 A.U. after 19 cycles NFock= 19 Conv=0.90D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.10890781D+03 **** Warning!!: The largest beta MO coefficient is 0.96604047D+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= 2.16D-01 1.11D-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= 1.26D-02 2.54D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.69D-04 3.37D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.15D-06 3.41D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-07 5.39D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-09 5.53D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-11 4.18D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.88D-13 3.57D-08. 18 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 6.98D-09. 6 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.25D-15 5.49D-09. 6 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.97D-14 1.04D-08. 5 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.04D-15 4.39D-09. 5 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-14 8.63D-09. 5 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-14 7.20D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.74D-15 3.76D-09. 1 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 498 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 -- -19.36212 -19.34005 -19.31155 -19.29930 -10.37860 Alpha occ. eigenvalues -- -10.35892 -10.30998 -10.29418 -10.28961 -1.26227 Alpha occ. eigenvalues -- -1.22200 -1.06366 -0.98039 -0.89873 -0.85516 Alpha occ. eigenvalues -- -0.79449 -0.73781 -0.68287 -0.64067 -0.63051 Alpha occ. eigenvalues -- -0.58933 -0.57502 -0.55491 -0.54887 -0.53031 Alpha occ. eigenvalues -- -0.50780 -0.49040 -0.48352 -0.46609 -0.46404 Alpha occ. eigenvalues -- -0.46088 -0.44568 -0.42858 -0.41361 -0.40910 Alpha occ. eigenvalues -- -0.33631 -0.30594 Alpha virt. eigenvalues -- 0.02606 0.02981 0.03454 0.04524 0.04960 Alpha virt. eigenvalues -- 0.05236 0.05847 0.06069 0.06540 0.07368 Alpha virt. eigenvalues -- 0.08050 0.08206 0.09680 0.10192 0.10709 Alpha virt. eigenvalues -- 0.11358 0.11647 0.12246 0.12687 0.13064 Alpha virt. eigenvalues -- 0.13536 0.13720 0.14354 0.14584 0.15144 Alpha virt. eigenvalues -- 0.15456 0.15805 0.16358 0.16690 0.17481 Alpha virt. eigenvalues -- 0.18603 0.19309 0.19441 0.19768 0.20523 Alpha virt. eigenvalues -- 0.20907 0.21388 0.21745 0.22394 0.23107 Alpha virt. eigenvalues -- 0.23781 0.23912 0.24598 0.24848 0.25356 Alpha virt. eigenvalues -- 0.25842 0.26110 0.26733 0.27351 0.28199 Alpha virt. eigenvalues -- 0.28661 0.28998 0.29500 0.29838 0.30150 Alpha virt. eigenvalues -- 0.30860 0.31964 0.32626 0.33162 0.33500 Alpha virt. eigenvalues -- 0.33740 0.34338 0.34692 0.35023 0.35434 Alpha virt. eigenvalues -- 0.36040 0.36192 0.36396 0.37354 0.37763 Alpha virt. eigenvalues -- 0.37812 0.38540 0.38941 0.39487 0.40355 Alpha virt. eigenvalues -- 0.40820 0.40954 0.41079 0.41403 0.41710 Alpha virt. eigenvalues -- 0.42173 0.43076 0.43708 0.44067 0.44663 Alpha virt. eigenvalues -- 0.45038 0.45510 0.46169 0.46695 0.47131 Alpha virt. eigenvalues -- 0.47613 0.48266 0.48934 0.49614 0.49830 Alpha virt. eigenvalues -- 0.50471 0.51010 0.51341 0.51757 0.52355 Alpha virt. eigenvalues -- 0.53158 0.53578 0.54691 0.54848 0.55196 Alpha virt. eigenvalues -- 0.55862 0.56577 0.56903 0.57378 0.57983 Alpha virt. eigenvalues -- 0.59178 0.59750 0.60176 0.60715 0.60881 Alpha virt. eigenvalues -- 0.61911 0.62781 0.63426 0.64373 0.65054 Alpha virt. eigenvalues -- 0.65506 0.67350 0.67525 0.68343 0.69688 Alpha virt. eigenvalues -- 0.70247 0.71223 0.71314 0.72177 0.72475 Alpha virt. eigenvalues -- 0.73279 0.74176 0.75878 0.76429 0.77396 Alpha virt. eigenvalues -- 0.78074 0.78250 0.79441 0.79915 0.80042 Alpha virt. eigenvalues -- 0.80634 0.80968 0.81930 0.82109 0.82943 Alpha virt. eigenvalues -- 0.83589 0.84049 0.84413 0.84902 0.86108 Alpha virt. eigenvalues -- 0.86375 0.87093 0.87781 0.88247 0.88949 Alpha virt. eigenvalues -- 0.89038 0.90766 0.91542 0.91712 0.92132 Alpha virt. eigenvalues -- 0.92680 0.93793 0.94380 0.94486 0.94821 Alpha virt. eigenvalues -- 0.95774 0.96257 0.96693 0.97535 0.98201 Alpha virt. eigenvalues -- 0.98818 0.99454 0.99939 1.00445 1.01066 Alpha virt. eigenvalues -- 1.01706 1.02262 1.03894 1.04586 1.05111 Alpha virt. eigenvalues -- 1.05738 1.06017 1.06583 1.07403 1.08229 Alpha virt. eigenvalues -- 1.08505 1.09447 1.09959 1.10207 1.10930 Alpha virt. eigenvalues -- 1.12121 1.12493 1.13114 1.13915 1.14647 Alpha virt. eigenvalues -- 1.15325 1.15712 1.16458 1.17235 1.19066 Alpha virt. eigenvalues -- 1.19505 1.19824 1.20797 1.21812 1.22246 Alpha virt. eigenvalues -- 1.22780 1.23468 1.24077 1.24681 1.26059 Alpha virt. eigenvalues -- 1.26548 1.26804 1.28129 1.28689 1.29811 Alpha virt. eigenvalues -- 1.30008 1.30946 1.32698 1.32732 1.33331 Alpha virt. eigenvalues -- 1.34058 1.35810 1.36168 1.37415 1.37788 Alpha virt. eigenvalues -- 1.38867 1.40019 1.41309 1.41777 1.41826 Alpha virt. eigenvalues -- 1.43333 1.44829 1.45274 1.46107 1.46843 Alpha virt. eigenvalues -- 1.47293 1.48084 1.48603 1.49371 1.49910 Alpha virt. eigenvalues -- 1.50083 1.51330 1.52149 1.52848 1.53730 Alpha virt. eigenvalues -- 1.54396 1.55473 1.55961 1.56388 1.57554 Alpha virt. eigenvalues -- 1.58332 1.58869 1.59585 1.60116 1.60412 Alpha virt. eigenvalues -- 1.61016 1.61724 1.62447 1.63130 1.63895 Alpha virt. eigenvalues -- 1.65135 1.65248 1.66185 1.66670 1.66905 Alpha virt. eigenvalues -- 1.67999 1.69861 1.70933 1.71555 1.71635 Alpha virt. eigenvalues -- 1.72715 1.73116 1.74100 1.75068 1.76032 Alpha virt. eigenvalues -- 1.76837 1.77794 1.78533 1.79582 1.81022 Alpha virt. eigenvalues -- 1.81619 1.82653 1.83253 1.84427 1.84701 Alpha virt. eigenvalues -- 1.85304 1.87214 1.87584 1.88743 1.89297 Alpha virt. eigenvalues -- 1.90139 1.91563 1.91899 1.92721 1.93399 Alpha virt. eigenvalues -- 1.95132 1.95814 1.96096 1.97820 1.98699 Alpha virt. eigenvalues -- 1.99780 2.03024 2.03175 2.04782 2.05763 Alpha virt. eigenvalues -- 2.06656 2.08286 2.08447 2.09086 2.10617 Alpha virt. eigenvalues -- 2.11649 2.12130 2.12731 2.13583 2.14217 Alpha virt. eigenvalues -- 2.15631 2.17466 2.18542 2.19036 2.19915 Alpha virt. eigenvalues -- 2.21617 2.21971 2.23577 2.23779 2.26293 Alpha virt. eigenvalues -- 2.26818 2.27693 2.28375 2.30125 2.31291 Alpha virt. eigenvalues -- 2.32615 2.33124 2.35206 2.36539 2.37736 Alpha virt. eigenvalues -- 2.38418 2.40391 2.42547 2.42987 2.44518 Alpha virt. eigenvalues -- 2.45573 2.46165 2.47448 2.48735 2.50193 Alpha virt. eigenvalues -- 2.51798 2.54207 2.55097 2.56035 2.58087 Alpha virt. eigenvalues -- 2.59189 2.59721 2.63892 2.64922 2.66025 Alpha virt. eigenvalues -- 2.67300 2.69109 2.72021 2.72566 2.74583 Alpha virt. eigenvalues -- 2.76754 2.77667 2.79135 2.81319 2.82373 Alpha virt. eigenvalues -- 2.84410 2.85401 2.88731 2.90599 2.91053 Alpha virt. eigenvalues -- 2.93653 2.94933 2.95767 2.98901 2.99710 Alpha virt. eigenvalues -- 3.03647 3.05434 3.08145 3.09291 3.12452 Alpha virt. eigenvalues -- 3.12751 3.15314 3.16874 3.18060 3.20616 Alpha virt. eigenvalues -- 3.21186 3.23251 3.24386 3.26564 3.27120 Alpha virt. eigenvalues -- 3.31110 3.31257 3.32298 3.33361 3.34668 Alpha virt. eigenvalues -- 3.36499 3.37151 3.39278 3.39954 3.40685 Alpha virt. eigenvalues -- 3.42761 3.44732 3.44915 3.46450 3.46937 Alpha virt. eigenvalues -- 3.49131 3.49542 3.50345 3.52359 3.54075 Alpha virt. eigenvalues -- 3.55055 3.55362 3.57890 3.59674 3.61104 Alpha virt. eigenvalues -- 3.61853 3.62671 3.63964 3.65994 3.66188 Alpha virt. eigenvalues -- 3.68017 3.68177 3.68820 3.72407 3.72695 Alpha virt. eigenvalues -- 3.74151 3.74691 3.75513 3.76985 3.79604 Alpha virt. eigenvalues -- 3.80262 3.80604 3.81333 3.82557 3.84862 Alpha virt. eigenvalues -- 3.86593 3.87786 3.90484 3.91122 3.91718 Alpha virt. eigenvalues -- 3.92865 3.94556 3.96980 3.97785 3.99220 Alpha virt. eigenvalues -- 3.99881 4.01134 4.02793 4.04183 4.04461 Alpha virt. eigenvalues -- 4.05043 4.08116 4.08889 4.09273 4.09578 Alpha virt. eigenvalues -- 4.10808 4.13123 4.14870 4.15001 4.18230 Alpha virt. eigenvalues -- 4.19899 4.21866 4.22733 4.24271 4.25462 Alpha virt. eigenvalues -- 4.25970 4.27886 4.29671 4.30215 4.31809 Alpha virt. eigenvalues -- 4.34017 4.36899 4.38030 4.38441 4.39523 Alpha virt. eigenvalues -- 4.40571 4.42847 4.44122 4.45668 4.47364 Alpha virt. eigenvalues -- 4.48748 4.49507 4.51158 4.53719 4.56127 Alpha virt. eigenvalues -- 4.56946 4.57497 4.58334 4.59060 4.60763 Alpha virt. eigenvalues -- 4.62078 4.62418 4.63260 4.64697 4.67906 Alpha virt. eigenvalues -- 4.69279 4.70403 4.72740 4.75204 4.78135 Alpha virt. eigenvalues -- 4.79413 4.80235 4.82889 4.83644 4.86011 Alpha virt. eigenvalues -- 4.87048 4.88097 4.89442 4.90345 4.92942 Alpha virt. eigenvalues -- 4.95505 4.96229 4.97610 4.99635 5.01275 Alpha virt. eigenvalues -- 5.01925 5.02661 5.07282 5.07458 5.08476 Alpha virt. eigenvalues -- 5.10740 5.12124 5.13398 5.15985 5.17418 Alpha virt. eigenvalues -- 5.18929 5.19369 5.20767 5.22575 5.23775 Alpha virt. eigenvalues -- 5.24213 5.29031 5.30183 5.32928 5.34222 Alpha virt. eigenvalues -- 5.37924 5.39329 5.40232 5.41069 5.42797 Alpha virt. eigenvalues -- 5.46515 5.48136 5.50847 5.54845 5.58307 Alpha virt. eigenvalues -- 5.59933 5.63217 5.63737 5.66523 5.69433 Alpha virt. eigenvalues -- 5.71735 5.75956 5.83128 5.83719 5.87576 Alpha virt. eigenvalues -- 5.89721 5.91963 5.93084 5.94690 5.97230 Alpha virt. eigenvalues -- 6.00131 6.01843 6.04630 6.08941 6.11054 Alpha virt. eigenvalues -- 6.18231 6.19505 6.23618 6.27390 6.33037 Alpha virt. eigenvalues -- 6.33651 6.40413 6.44113 6.48029 6.49945 Alpha virt. eigenvalues -- 6.51585 6.53458 6.54498 6.57300 6.60499 Alpha virt. eigenvalues -- 6.61898 6.64734 6.65579 6.68138 6.69784 Alpha virt. eigenvalues -- 6.71687 6.72910 6.75314 6.78631 6.80665 Alpha virt. eigenvalues -- 6.85456 6.87060 6.89605 6.91254 6.93084 Alpha virt. eigenvalues -- 6.94098 6.97548 7.00454 7.03095 7.03937 Alpha virt. eigenvalues -- 7.05654 7.07809 7.11057 7.16069 7.16573 Alpha virt. eigenvalues -- 7.20105 7.28157 7.30450 7.33760 7.44725 Alpha virt. eigenvalues -- 7.45842 7.50767 7.56698 7.63047 7.67890 Alpha virt. eigenvalues -- 7.82096 7.88771 7.95876 8.12697 8.32656 Alpha virt. eigenvalues -- 8.39077 13.96070 14.69304 14.93817 15.59396 Alpha virt. eigenvalues -- 16.91934 17.23683 17.73025 18.40171 18.95319 Beta occ. eigenvalues -- -19.35878 -19.33997 -19.31066 -19.28906 -10.37170 Beta occ. eigenvalues -- -10.35863 -10.31021 -10.29398 -10.28942 -1.25688 Beta occ. eigenvalues -- -1.21131 -1.05847 -0.96284 -0.89281 -0.85018 Beta occ. eigenvalues -- -0.78568 -0.73495 -0.67689 -0.62593 -0.62407 Beta occ. eigenvalues -- -0.57705 -0.56840 -0.55043 -0.54170 -0.52627 Beta occ. eigenvalues -- -0.49596 -0.48767 -0.47743 -0.46113 -0.45743 Beta occ. eigenvalues -- -0.45494 -0.44000 -0.41690 -0.40152 -0.39204 Beta occ. eigenvalues -- -0.32162 Beta virt. eigenvalues -- -0.04897 0.02729 0.03114 0.03523 0.04642 Beta virt. eigenvalues -- 0.05132 0.05286 0.05911 0.06239 0.06689 Beta virt. eigenvalues -- 0.07459 0.08151 0.08336 0.09825 0.10313 Beta virt. eigenvalues -- 0.10860 0.11480 0.11776 0.12311 0.12889 Beta virt. eigenvalues -- 0.13271 0.13613 0.13851 0.14498 0.14697 Beta virt. eigenvalues -- 0.15258 0.15591 0.15924 0.16425 0.16783 Beta virt. eigenvalues -- 0.17608 0.18778 0.19518 0.19656 0.19840 Beta virt. eigenvalues -- 0.20700 0.21147 0.21620 0.21869 0.22652 Beta virt. eigenvalues -- 0.23393 0.23929 0.24113 0.24732 0.25073 Beta virt. eigenvalues -- 0.25543 0.26081 0.26371 0.26900 0.27504 Beta virt. eigenvalues -- 0.28585 0.28812 0.29074 0.29668 0.30290 Beta virt. eigenvalues -- 0.30385 0.31013 0.32115 0.32707 0.33285 Beta virt. eigenvalues -- 0.33661 0.33965 0.34684 0.34895 0.35174 Beta virt. eigenvalues -- 0.35600 0.36160 0.36213 0.36515 0.37539 Beta virt. eigenvalues -- 0.37891 0.38085 0.38615 0.39098 0.39815 Beta virt. eigenvalues -- 0.40506 0.40981 0.41123 0.41213 0.41720 Beta virt. eigenvalues -- 0.41823 0.42257 0.43237 0.43803 0.44166 Beta virt. eigenvalues -- 0.44758 0.45131 0.45696 0.46257 0.46768 Beta virt. eigenvalues -- 0.47247 0.47695 0.48431 0.49037 0.49766 Beta virt. eigenvalues -- 0.49901 0.50887 0.51087 0.51388 0.51872 Beta virt. eigenvalues -- 0.52447 0.53298 0.53703 0.54815 0.54932 Beta virt. eigenvalues -- 0.55284 0.56031 0.56688 0.57082 0.57546 Beta virt. eigenvalues -- 0.58120 0.59289 0.59830 0.60302 0.60753 Beta virt. eigenvalues -- 0.61027 0.61989 0.62911 0.63488 0.64446 Beta virt. eigenvalues -- 0.65242 0.65633 0.67415 0.67606 0.68486 Beta virt. eigenvalues -- 0.69766 0.70375 0.71314 0.71405 0.72233 Beta virt. eigenvalues -- 0.72559 0.73379 0.74314 0.75973 0.76698 Beta virt. eigenvalues -- 0.77504 0.78198 0.78318 0.79511 0.79987 Beta virt. eigenvalues -- 0.80250 0.80700 0.81057 0.82024 0.82272 Beta virt. eigenvalues -- 0.83010 0.83673 0.84086 0.84507 0.84977 Beta virt. eigenvalues -- 0.86270 0.86418 0.87175 0.87883 0.88344 Beta virt. eigenvalues -- 0.89084 0.89112 0.90843 0.91594 0.91821 Beta virt. eigenvalues -- 0.92356 0.92736 0.93860 0.94546 0.94609 Beta virt. eigenvalues -- 0.94891 0.95946 0.96313 0.96765 0.97610 Beta virt. eigenvalues -- 0.98297 0.98866 0.99583 0.99994 1.00548 Beta virt. eigenvalues -- 1.01130 1.01872 1.02354 1.04017 1.04786 Beta virt. eigenvalues -- 1.05177 1.05762 1.06127 1.06645 1.07523 Beta virt. eigenvalues -- 1.08357 1.08628 1.09568 1.10081 1.10399 Beta virt. eigenvalues -- 1.11054 1.12249 1.12574 1.13198 1.13989 Beta virt. eigenvalues -- 1.14748 1.15425 1.15784 1.16582 1.17271 Beta virt. eigenvalues -- 1.19150 1.19557 1.19884 1.20868 1.21935 Beta virt. eigenvalues -- 1.22381 1.22861 1.23598 1.24120 1.24743 Beta virt. eigenvalues -- 1.26134 1.26602 1.26858 1.28199 1.28735 Beta virt. eigenvalues -- 1.29868 1.30088 1.31105 1.32767 1.32917 Beta virt. eigenvalues -- 1.33484 1.34188 1.35955 1.36221 1.37594 Beta virt. eigenvalues -- 1.37849 1.38976 1.40138 1.41395 1.41888 Beta virt. eigenvalues -- 1.41978 1.43435 1.44884 1.45403 1.46243 Beta virt. eigenvalues -- 1.46916 1.47415 1.48204 1.48687 1.49486 Beta virt. eigenvalues -- 1.50012 1.50215 1.51452 1.52261 1.52994 Beta virt. eigenvalues -- 1.53863 1.54582 1.55600 1.56053 1.56434 Beta virt. eigenvalues -- 1.57725 1.58428 1.59008 1.59750 1.60247 Beta virt. eigenvalues -- 1.60544 1.61098 1.61904 1.62532 1.63192 Beta virt. eigenvalues -- 1.64104 1.65248 1.65399 1.66295 1.66785 Beta virt. eigenvalues -- 1.67177 1.68135 1.70029 1.71089 1.71679 Beta virt. eigenvalues -- 1.71725 1.72855 1.73405 1.74375 1.75205 Beta virt. eigenvalues -- 1.76162 1.76983 1.77892 1.78781 1.79742 Beta virt. eigenvalues -- 1.81265 1.81760 1.83035 1.83412 1.84614 Beta virt. eigenvalues -- 1.84894 1.85501 1.87374 1.87700 1.89025 Beta virt. eigenvalues -- 1.89455 1.90288 1.91696 1.92021 1.92862 Beta virt. eigenvalues -- 1.93529 1.95487 1.95936 1.96269 1.98093 Beta virt. eigenvalues -- 1.98916 1.99962 2.03196 2.03331 2.05035 Beta virt. eigenvalues -- 2.05942 2.06813 2.08432 2.08573 2.09306 Beta virt. eigenvalues -- 2.10762 2.11819 2.12284 2.12781 2.13722 Beta virt. eigenvalues -- 2.14384 2.15807 2.17633 2.18619 2.19188 Beta virt. eigenvalues -- 2.20104 2.21721 2.22311 2.23779 2.24012 Beta virt. eigenvalues -- 2.26543 2.27058 2.28070 2.28601 2.30227 Beta virt. eigenvalues -- 2.31557 2.32932 2.33499 2.35437 2.36871 Beta virt. eigenvalues -- 2.37924 2.38685 2.40631 2.42744 2.43178 Beta virt. eigenvalues -- 2.44793 2.45737 2.46446 2.47833 2.48977 Beta virt. eigenvalues -- 2.50394 2.52067 2.54485 2.55322 2.56341 Beta virt. eigenvalues -- 2.58476 2.59472 2.60094 2.64217 2.65215 Beta virt. eigenvalues -- 2.66132 2.67645 2.69366 2.72339 2.72935 Beta virt. eigenvalues -- 2.74909 2.76908 2.77898 2.79495 2.81599 Beta virt. eigenvalues -- 2.82619 2.84692 2.85602 2.89080 2.90820 Beta virt. eigenvalues -- 2.91296 2.93874 2.95307 2.96599 2.99216 Beta virt. eigenvalues -- 3.00043 3.03972 3.05824 3.08373 3.09542 Beta virt. eigenvalues -- 3.12733 3.12957 3.15585 3.17165 3.18308 Beta virt. eigenvalues -- 3.20835 3.21474 3.23543 3.24665 3.26818 Beta virt. eigenvalues -- 3.27400 3.31488 3.31549 3.32528 3.33618 Beta virt. eigenvalues -- 3.34978 3.36762 3.37461 3.39581 3.40215 Beta virt. eigenvalues -- 3.40967 3.43048 3.45097 3.45178 3.46603 Beta virt. eigenvalues -- 3.47312 3.49389 3.49715 3.50676 3.52844 Beta virt. eigenvalues -- 3.54218 3.55202 3.55604 3.58249 3.60007 Beta virt. eigenvalues -- 3.61367 3.62127 3.62861 3.64274 3.66273 Beta virt. eigenvalues -- 3.66384 3.68304 3.68416 3.68953 3.72607 Beta virt. eigenvalues -- 3.72832 3.74299 3.74864 3.75618 3.77216 Beta virt. eigenvalues -- 3.80012 3.80524 3.80876 3.81717 3.83069 Beta virt. eigenvalues -- 3.85221 3.86963 3.88215 3.91114 3.91387 Beta virt. eigenvalues -- 3.92002 3.93272 3.94938 3.97233 3.98004 Beta virt. eigenvalues -- 3.99462 4.00199 4.01241 4.03158 4.04320 Beta virt. eigenvalues -- 4.04795 4.05208 4.08549 4.09203 4.09705 Beta virt. eigenvalues -- 4.09974 4.11062 4.13379 4.15070 4.15387 Beta virt. eigenvalues -- 4.18497 4.20117 4.22348 4.23131 4.24496 Beta virt. eigenvalues -- 4.25767 4.26360 4.28085 4.29947 4.30551 Beta virt. eigenvalues -- 4.32160 4.34647 4.37204 4.38253 4.38697 Beta virt. eigenvalues -- 4.39822 4.40755 4.43410 4.44529 4.45962 Beta virt. eigenvalues -- 4.47676 4.49034 4.49765 4.51564 4.53852 Beta virt. eigenvalues -- 4.56307 4.57380 4.57614 4.58386 4.59286 Beta virt. eigenvalues -- 4.60935 4.62249 4.62524 4.63430 4.64875 Beta virt. eigenvalues -- 4.68046 4.69620 4.70598 4.73090 4.75542 Beta virt. eigenvalues -- 4.78357 4.79547 4.80445 4.83027 4.83971 Beta virt. eigenvalues -- 4.86287 4.87215 4.88308 4.89573 4.90631 Beta virt. eigenvalues -- 4.93072 4.95601 4.96363 4.97760 4.99699 Beta virt. eigenvalues -- 5.01590 5.02135 5.02822 5.07531 5.07610 Beta virt. eigenvalues -- 5.08596 5.10931 5.12297 5.13528 5.16101 Beta virt. eigenvalues -- 5.17662 5.19010 5.19537 5.20948 5.22981 Beta virt. eigenvalues -- 5.23905 5.24345 5.29194 5.30345 5.33125 Beta virt. eigenvalues -- 5.34304 5.38117 5.39513 5.40531 5.41250 Beta virt. eigenvalues -- 5.42972 5.46659 5.48264 5.51055 5.54928 Beta virt. eigenvalues -- 5.58653 5.60170 5.63822 5.63915 5.66814 Beta virt. eigenvalues -- 5.69713 5.71835 5.76161 5.83717 5.84053 Beta virt. eigenvalues -- 5.87974 5.89847 5.92046 5.93170 5.94762 Beta virt. eigenvalues -- 5.97379 6.00334 6.02019 6.04816 6.09168 Beta virt. eigenvalues -- 6.11699 6.19183 6.20068 6.23954 6.27861 Beta virt. eigenvalues -- 6.33320 6.33959 6.40649 6.44420 6.48313 Beta virt. eigenvalues -- 6.50114 6.51954 6.53725 6.54587 6.57781 Beta virt. eigenvalues -- 6.61493 6.62346 6.65243 6.66756 6.68733 Beta virt. eigenvalues -- 6.70395 6.72321 6.73698 6.75787 6.79600 Beta virt. eigenvalues -- 6.81044 6.85841 6.87461 6.90175 6.91557 Beta virt. eigenvalues -- 6.93662 6.94714 6.98021 7.01710 7.04005 Beta virt. eigenvalues -- 7.04791 7.06891 7.08163 7.12376 7.17250 Beta virt. eigenvalues -- 7.17302 7.21045 7.28852 7.31667 7.34962 Beta virt. eigenvalues -- 7.45459 7.46715 7.51930 7.57474 7.63989 Beta virt. eigenvalues -- 7.68922 7.82500 7.89834 7.97564 8.12838 Beta virt. eigenvalues -- 8.32878 8.39529 13.97340 14.69600 14.93969 Beta virt. eigenvalues -- 15.59695 16.92228 17.23818 17.73326 18.40465 Beta virt. eigenvalues -- 18.95517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.067779 0.344952 0.369485 0.477170 -0.166480 -0.121740 2 H 0.344952 0.440319 -0.012034 -0.028776 -0.027711 0.008726 3 H 0.369485 -0.012034 0.345520 0.003589 0.027961 -0.005909 4 H 0.477170 -0.028776 0.003589 0.447692 -0.063800 -0.029137 5 C -0.166480 -0.027711 0.027961 -0.063800 5.675573 0.355040 6 H -0.121740 0.008726 -0.005909 -0.029137 0.355040 0.572771 7 C -0.011333 -0.057009 -0.030474 0.024322 -0.162540 -0.058976 8 H 0.013989 -0.002645 -0.000624 0.001654 -0.014708 -0.044163 9 C -0.024119 0.005272 0.008020 -0.007456 -0.009804 0.029466 10 H 0.004852 0.013582 0.000218 -0.004405 -0.002420 0.008538 11 H -0.016892 -0.016843 -0.001745 0.003475 0.000872 -0.003774 12 C -0.002176 0.003701 -0.000883 -0.000575 -0.012886 0.001471 13 H 0.000491 0.000246 0.000056 0.000062 0.001038 0.000110 14 H 0.000233 0.000216 -0.000198 0.000014 0.000798 0.000125 15 H 0.000989 0.000365 0.000140 -0.000057 -0.006381 -0.000219 16 O 0.068566 0.024335 -0.002430 0.004518 -0.141981 -0.064097 17 O -0.013443 -0.000135 -0.000906 -0.000693 0.050746 0.005287 18 H -0.001505 -0.000020 0.000019 -0.000263 -0.004147 -0.000200 19 O 0.021851 0.004344 0.013584 -0.003102 -0.011724 -0.012467 20 O 0.004269 0.000154 0.002993 0.001224 0.037245 -0.014188 7 8 9 10 11 12 1 C -0.011333 0.013989 -0.024119 0.004852 -0.016892 -0.002176 2 H -0.057009 -0.002645 0.005272 0.013582 -0.016843 0.003701 3 H -0.030474 -0.000624 0.008020 0.000218 -0.001745 -0.000883 4 H 0.024322 0.001654 -0.007456 -0.004405 0.003475 -0.000575 5 C -0.162540 -0.014708 -0.009804 -0.002420 0.000872 -0.012886 6 H -0.058976 -0.044163 0.029466 0.008538 -0.003774 0.001471 7 C 6.793699 0.022080 -0.339714 -0.142238 -0.000987 0.023569 8 H 0.022080 0.554617 -0.080880 -0.032832 0.031563 -0.041142 9 C -0.339714 -0.080880 6.020288 0.429172 0.398624 -0.091621 10 H -0.142238 -0.032832 0.429172 0.466018 -0.086886 -0.003767 11 H -0.000987 0.031563 0.398624 -0.086886 0.527819 -0.091937 12 C 0.023569 -0.041142 -0.091621 -0.003767 -0.091937 6.075881 13 H 0.000474 -0.005296 0.001218 0.006152 -0.013191 0.389491 14 H -0.024495 -0.001571 -0.034582 -0.007252 -0.000942 0.448105 15 H 0.011499 -0.009829 -0.004765 -0.006195 -0.002184 0.378813 16 O 0.035404 -0.010605 0.016700 -0.007302 -0.002681 0.007424 17 O -0.226383 0.039703 0.016868 0.028446 -0.003621 0.005137 18 H 0.021693 0.006574 -0.000373 -0.000015 -0.001143 -0.001058 19 O -0.416017 0.033552 0.105626 0.023867 -0.010168 0.017100 20 O -0.195787 0.022154 -0.006691 0.000522 -0.007487 -0.004669 13 14 15 16 17 18 1 C 0.000491 0.000233 0.000989 0.068566 -0.013443 -0.001505 2 H 0.000246 0.000216 0.000365 0.024335 -0.000135 -0.000020 3 H 0.000056 -0.000198 0.000140 -0.002430 -0.000906 0.000019 4 H 0.000062 0.000014 -0.000057 0.004518 -0.000693 -0.000263 5 C 0.001038 0.000798 -0.006381 -0.141981 0.050746 -0.004147 6 H 0.000110 0.000125 -0.000219 -0.064097 0.005287 -0.000200 7 C 0.000474 -0.024495 0.011499 0.035404 -0.226383 0.021693 8 H -0.005296 -0.001571 -0.009829 -0.010605 0.039703 0.006574 9 C 0.001218 -0.034582 -0.004765 0.016700 0.016868 -0.000373 10 H 0.006152 -0.007252 -0.006195 -0.007302 0.028446 -0.000015 11 H -0.013191 -0.000942 -0.002184 -0.002681 -0.003621 -0.001143 12 C 0.389491 0.448105 0.378813 0.007424 0.005137 -0.001058 13 H 0.344974 -0.004104 0.007492 -0.000705 0.000567 -0.000561 14 H -0.004104 0.381019 -0.002095 0.000700 0.000736 0.000121 15 H 0.007492 -0.002095 0.356244 0.002775 0.004048 -0.000284 16 O -0.000705 0.000700 0.002775 8.735364 -0.175815 -0.000122 17 O 0.000567 0.000736 0.004048 -0.175815 8.798149 -0.002896 18 H -0.000561 0.000121 -0.000284 -0.000122 -0.002896 0.598913 19 O 0.001181 0.002256 -0.007067 0.009981 0.018045 0.028059 20 O 0.000207 0.000643 -0.000873 0.003615 -0.001614 0.181440 19 20 1 C 0.021851 0.004269 2 H 0.004344 0.000154 3 H 0.013584 0.002993 4 H -0.003102 0.001224 5 C -0.011724 0.037245 6 H -0.012467 -0.014188 7 C -0.416017 -0.195787 8 H 0.033552 0.022154 9 C 0.105626 -0.006691 10 H 0.023867 0.000522 11 H -0.010168 -0.007487 12 C 0.017100 -0.004669 13 H 0.001181 0.000207 14 H 0.002256 0.000643 15 H -0.007067 -0.000873 16 O 0.009981 0.003615 17 O 0.018045 -0.001614 18 H 0.028059 0.181440 19 O 8.852668 -0.131819 20 O -0.131819 8.406061 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015821 -0.005178 -0.006321 0.007090 0.004786 -0.003231 2 H -0.005178 -0.000329 -0.001288 0.000109 0.006647 0.001482 3 H -0.006321 -0.001288 0.005970 -0.000804 0.000450 -0.002995 4 H 0.007090 0.000109 -0.000804 0.001279 -0.002170 -0.000684 5 C 0.004786 0.006647 0.000450 -0.002170 0.015343 -0.001204 6 H -0.003231 0.001482 -0.002995 -0.000684 -0.001204 0.017021 7 C 0.005486 -0.000635 0.002942 -0.000756 -0.053099 -0.023696 8 H -0.001074 -0.000630 -0.000832 -0.000105 0.012449 -0.004922 9 C -0.002103 -0.001307 0.002498 0.000326 0.007104 -0.002352 10 H -0.001204 0.000127 -0.000558 0.000112 0.004610 0.000679 11 H 0.000221 -0.000283 0.000871 -0.000124 0.000234 -0.000102 12 C -0.000337 -0.000055 -0.000012 -0.000039 -0.002259 0.000229 13 H -0.000137 0.000003 0.000019 -0.000005 -0.000140 -0.000034 14 H 0.000129 0.000089 -0.000113 0.000008 0.000286 0.000105 15 H -0.000255 -0.000109 0.000029 0.000007 0.000431 -0.000129 16 O 0.000853 -0.000267 -0.000240 0.000105 -0.001792 -0.001567 17 O 0.001384 0.001636 -0.001231 -0.000245 0.017559 0.015514 18 H -0.000066 -0.000056 0.000120 -0.000005 -0.000572 -0.000691 19 O -0.001270 -0.000269 0.000149 0.000220 0.004012 -0.001256 20 O 0.000262 0.000239 -0.001180 -0.000003 0.005945 0.004126 7 8 9 10 11 12 1 C 0.005486 -0.001074 -0.002103 -0.001204 0.000221 -0.000337 2 H -0.000635 -0.000630 -0.001307 0.000127 -0.000283 -0.000055 3 H 0.002942 -0.000832 0.002498 -0.000558 0.000871 -0.000012 4 H -0.000756 -0.000105 0.000326 0.000112 -0.000124 -0.000039 5 C -0.053099 0.012449 0.007104 0.004610 0.000234 -0.002259 6 H -0.023696 -0.004922 -0.002352 0.000679 -0.000102 0.000229 7 C 0.964837 -0.008860 -0.044033 -0.026698 -0.011740 0.027115 8 H -0.008860 -0.070818 0.008898 0.004897 -0.001571 -0.001120 9 C -0.044033 0.008898 -0.019507 -0.002101 0.013272 -0.009141 10 H -0.026698 0.004897 -0.002101 0.011151 0.001473 -0.006206 11 H -0.011740 -0.001571 0.013272 0.001473 0.006084 0.001294 12 C 0.027115 -0.001120 -0.009141 -0.006206 0.001294 0.015251 13 H -0.002178 -0.000507 0.001806 0.000371 -0.000130 -0.000756 14 H -0.001567 0.000543 -0.001557 0.001092 -0.000412 -0.000569 15 H -0.001884 -0.000218 0.002241 0.000663 0.000180 -0.000839 16 O 0.013700 0.001641 -0.002219 -0.003288 0.000435 0.000690 17 O -0.141239 -0.047547 0.004004 0.006877 -0.000689 -0.001541 18 H 0.006518 -0.000630 -0.000001 0.000043 -0.000012 -0.000243 19 O -0.095530 0.002670 0.011421 0.003331 0.002066 -0.005340 20 O -0.025782 0.003402 -0.002262 0.000243 0.000236 0.000137 13 14 15 16 17 18 1 C -0.000137 0.000129 -0.000255 0.000853 0.001384 -0.000066 2 H 0.000003 0.000089 -0.000109 -0.000267 0.001636 -0.000056 3 H 0.000019 -0.000113 0.000029 -0.000240 -0.001231 0.000120 4 H -0.000005 0.000008 0.000007 0.000105 -0.000245 -0.000005 5 C -0.000140 0.000286 0.000431 -0.001792 0.017559 -0.000572 6 H -0.000034 0.000105 -0.000129 -0.001567 0.015514 -0.000691 7 C -0.002178 -0.001567 -0.001884 0.013700 -0.141239 0.006518 8 H -0.000507 0.000543 -0.000218 0.001641 -0.047547 -0.000630 9 C 0.001806 -0.001557 0.002241 -0.002219 0.004004 -0.000001 10 H 0.000371 0.001092 0.000663 -0.003288 0.006877 0.000043 11 H -0.000130 -0.000412 0.000180 0.000435 -0.000689 -0.000012 12 C -0.000756 -0.000569 -0.000839 0.000690 -0.001541 -0.000243 13 H -0.000008 0.000235 -0.000221 0.000001 0.000273 0.000036 14 H 0.000235 -0.000957 0.000257 -0.000145 0.000631 -0.000039 15 H -0.000221 0.000257 -0.000005 -0.000209 0.000264 0.000036 16 O 0.000001 -0.000145 -0.000209 0.040734 -0.026346 0.000029 17 O 0.000273 0.000631 0.000264 -0.026346 0.542284 -0.000980 18 H 0.000036 -0.000039 0.000036 0.000029 -0.000980 0.002427 19 O 0.000769 0.000423 0.000353 -0.002010 0.012167 -0.000273 20 O 0.000033 0.000138 -0.000150 -0.000313 0.003946 -0.002463 19 20 1 C -0.001270 0.000262 2 H -0.000269 0.000239 3 H 0.000149 -0.001180 4 H 0.000220 -0.000003 5 C 0.004012 0.005945 6 H -0.001256 0.004126 7 C -0.095530 -0.025782 8 H 0.002670 0.003402 9 C 0.011421 -0.002262 10 H 0.003331 0.000243 11 H 0.002066 0.000236 12 C -0.005340 0.000137 13 H 0.000769 0.000033 14 H 0.000423 0.000138 15 H 0.000353 -0.000150 16 O -0.002010 -0.000313 17 O 0.012167 0.003946 18 H -0.000273 -0.002463 19 O 0.173944 -0.006138 20 O -0.006138 0.013783 Mulliken charges and spin densities: 1 2 1 C -1.016939 0.014857 2 H 0.298961 -0.000073 3 H 0.283617 -0.002526 4 H 0.174545 0.004317 5 C 0.475309 0.018622 6 H 0.373338 -0.003708 7 C 0.733211 0.582899 8 H 0.518407 -0.104333 9 C -0.431249 -0.035012 10 H 0.311942 -0.004386 11 H 0.298128 0.011304 12 C -1.099976 0.016255 13 H 0.270098 -0.000570 14 H 0.240271 -0.001423 15 H 0.277585 0.000444 16 O -0.503642 0.019791 17 O -0.542226 0.386721 18 H 0.175769 0.003180 19 O -0.539748 0.099440 20 O -0.297400 -0.005801 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.259816 0.016575 5 C 0.848647 0.014915 7 C 0.733211 0.582899 9 C 0.178820 -0.028094 12 C -0.312022 0.014707 16 O -0.503642 0.019791 17 O -0.023819 0.282388 19 O -0.539748 0.099440 20 O -0.121631 -0.002622 APT charges: 1 1 C -2.244460 2 H 0.537773 3 H 0.544582 4 H 0.789648 5 C 0.126111 6 H 0.722245 7 C 0.078833 8 H 0.605185 9 C -0.730132 10 H 0.525452 11 H 0.672779 12 C -2.386801 13 H 0.580132 14 H 0.916885 15 H 0.463408 16 O -0.336245 17 O -0.510879 18 H 0.725481 19 O -0.271985 20 O -0.808012 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.372456 5 C 0.848355 7 C 0.078833 9 C 0.468098 12 C -0.426375 16 O -0.336245 17 O 0.094306 19 O -0.271985 20 O -0.082531 Electronic spatial extent (au): = 1303.4980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2680 Y= 0.9758 Z= -2.0347 Tot= 3.1994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1737 YY= -52.5756 ZZ= -57.5915 XY= 0.7077 XZ= -6.4152 YZ= 6.1120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6065 YY= 2.2047 ZZ= -2.8112 XY= 0.7077 XZ= -6.4152 YZ= 6.1120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1714 YYY= 21.3558 ZZZ= -2.7308 XYY= -11.2615 XXY= 8.8787 XXZ= -3.1504 XZZ= -4.9483 YZZ= 8.4957 YYZ= 10.6743 XYZ= -2.8184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.0009 YYYY= -451.3028 ZZZZ= -387.6770 XXXY= -10.4748 XXXZ= -1.9637 YYYX= -36.8829 YYYZ= 34.2951 ZZZX= -3.9735 ZZZY= 3.2438 XXYY= -199.1269 XXZZ= -193.3030 YYZZ= -139.8368 XXYZ= 8.8486 YYXZ= -9.9997 ZZXY= -5.2945 N-N= 5.080086423010D+02 E-N=-2.182678853277D+03 KE= 4.946222683538D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.605 -3.948 94.841 4.945 -0.264 99.483 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00661 7.42760 2.65035 2.47758 2 H(1) -0.00025 -1.12505 -0.40145 -0.37528 3 H(1) 0.00018 0.79022 0.28197 0.26359 4 H(1) 0.00239 10.69904 3.81768 3.56882 5 C(13) -0.01445 -16.24612 -5.79702 -5.41912 6 H(1) -0.00053 -2.37279 -0.84667 -0.79148 7 C(13) 0.05610 63.06337 22.50258 21.03568 8 H(1) -0.01802 -80.56106 -28.74619 -26.87228 9 C(13) -0.00608 -6.83398 -2.43853 -2.27957 10 H(1) 0.00067 2.99080 1.06719 0.99762 11 H(1) 0.01230 54.96093 19.61143 18.33299 12 C(13) 0.00870 9.78011 3.48978 3.26229 13 H(1) -0.00025 -1.12094 -0.39998 -0.37391 14 H(1) -0.00025 -1.12206 -0.40038 -0.37428 15 H(1) -0.00020 -0.87742 -0.31308 -0.29268 16 O(17) 0.04020 -24.37007 -8.69585 -8.12898 17 O(17) 0.03455 -20.94596 -7.47404 -6.98682 18 H(1) 0.00104 4.66671 1.66520 1.55665 19 O(17) 0.02168 -13.14295 -4.68973 -4.38402 20 O(17) 0.02410 -14.60800 -5.21250 -4.87271 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001071 -0.008621 0.009691 2 Atom -0.001147 -0.000472 0.001619 3 Atom -0.001160 -0.004419 0.005580 4 Atom 0.002888 -0.003389 0.000501 5 Atom 0.058293 -0.030077 -0.028216 6 Atom 0.005758 -0.000859 -0.004899 7 Atom -0.306617 -0.331797 0.638415 8 Atom -0.001292 -0.080245 0.081537 9 Atom -0.001985 -0.002948 0.004934 10 Atom -0.006513 0.010611 -0.004098 11 Atom -0.002791 -0.000537 0.003328 12 Atom 0.015976 -0.006697 -0.009279 13 Atom 0.006826 -0.003011 -0.003815 14 Atom 0.001985 0.000213 -0.002197 15 Atom 0.004522 -0.002055 -0.002467 16 Atom 0.162346 -0.033031 -0.129315 17 Atom 1.187077 -0.844592 -0.342485 18 Atom -0.004095 0.006968 -0.002873 19 Atom -0.153360 -0.239422 0.392782 20 Atom -0.016897 -0.022426 0.039322 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007151 -0.015762 0.008889 2 Atom -0.002249 -0.003103 0.004513 3 Atom -0.000115 -0.004049 -0.001413 4 Atom -0.000369 -0.002576 0.000721 5 Atom -0.037629 0.014078 -0.006528 6 Atom 0.008421 -0.000940 -0.002777 7 Atom 0.006392 -0.159327 -0.018487 8 Atom -0.042017 0.111392 -0.049077 9 Atom 0.008857 0.009444 0.010191 10 Atom 0.003285 0.001673 0.004909 11 Atom 0.003851 0.004667 0.004766 12 Atom 0.006161 -0.002373 0.000341 13 Atom 0.001496 0.001269 -0.000090 14 Atom 0.003512 0.000824 0.000682 15 Atom 0.005326 -0.002787 -0.001925 16 Atom 0.146792 0.071456 -0.000573 17 Atom -0.292696 1.033706 -0.145886 18 Atom -0.002243 0.000770 0.003892 19 Atom 0.128847 -0.344015 -0.233404 20 Atom -0.018934 0.011847 0.032247 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0130 -1.749 -0.624 -0.584 0.6770 0.7107 0.1915 1 C(13) Bbb -0.0118 -1.584 -0.565 -0.528 -0.4831 0.6254 -0.6128 Bcc 0.0248 3.334 1.190 1.112 -0.5553 0.3223 0.7667 Baa -0.0041 -2.177 -0.777 -0.726 -0.1245 0.7438 -0.6567 2 H(1) Bbb -0.0029 -1.560 -0.557 -0.521 0.8965 0.3680 0.2468 Bcc 0.0070 3.737 1.334 1.247 -0.4252 0.5580 0.7126 Baa -0.0048 -2.573 -0.918 -0.858 0.2946 0.9249 0.2403 3 H(1) Bbb -0.0028 -1.484 -0.529 -0.495 0.8603 -0.3661 0.3548 Bcc 0.0076 4.057 1.448 1.353 -0.4161 -0.1022 0.9036 Baa -0.0035 -1.878 -0.670 -0.626 -0.0191 0.9819 -0.1883 4 H(1) Bbb -0.0011 -0.573 -0.205 -0.191 0.5481 0.1678 0.8194 Bcc 0.0046 2.452 0.875 0.818 0.8362 -0.0875 -0.5414 Baa -0.0440 -5.910 -2.109 -1.971 0.3326 0.9386 0.0913 5 C(13) Bbb -0.0304 -4.083 -1.457 -1.362 -0.1712 -0.0352 0.9846 Bcc 0.0745 9.994 3.566 3.334 0.9274 -0.3431 0.1490 Baa -0.0078 -4.157 -1.483 -1.387 -0.4093 0.7211 0.5591 6 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 0.4189 -0.3959 0.8172 Bcc 0.0118 6.311 2.252 2.105 0.8106 0.5687 -0.1400 Baa -0.3358 -45.060 -16.078 -15.030 0.7300 -0.6751 0.1066 7 C(13) Bbb -0.3291 -44.167 -15.760 -14.733 0.6640 0.7375 0.1234 Bcc 0.6649 89.227 31.838 29.763 -0.1619 -0.0193 0.9866 Baa -0.0984 -52.520 -18.740 -17.519 0.3816 0.9242 0.0159 8 H(1) Bbb -0.0767 -40.934 -14.606 -13.654 0.7365 -0.2936 -0.6094 Bcc 0.1752 93.453 33.347 31.173 0.5586 -0.2442 0.7927 Baa -0.0115 -1.541 -0.550 -0.514 -0.5860 0.7951 -0.1564 9 C(13) Bbb -0.0081 -1.085 -0.387 -0.362 -0.6276 -0.3232 0.7083 Bcc 0.0196 2.625 0.937 0.876 0.5126 0.5132 0.6883 Baa -0.0074 -3.957 -1.412 -1.320 0.9286 -0.0700 -0.3645 10 H(1) Bbb -0.0054 -2.862 -1.021 -0.955 0.3217 -0.3379 0.8845 Bcc 0.0128 6.820 2.434 2.275 0.1851 0.9386 0.2913 Baa -0.0059 -3.135 -1.118 -1.046 0.8732 -0.4366 -0.2167 11 H(1) Bbb -0.0036 -1.932 -0.690 -0.645 0.2080 0.7359 -0.6443 Bcc 0.0095 5.067 1.808 1.690 0.4408 0.5175 0.7334 Baa -0.0100 -1.336 -0.477 -0.445 0.1855 -0.4428 0.8772 12 C(13) Bbb -0.0078 -1.043 -0.372 -0.348 -0.1767 0.8631 0.4730 Bcc 0.0177 2.378 0.849 0.793 0.9666 0.2427 -0.0819 Baa -0.0040 -2.160 -0.771 -0.720 -0.1512 0.2999 0.9419 13 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 -0.1012 0.9432 -0.3166 Bcc 0.0072 3.836 1.369 1.279 0.9833 0.1432 0.1122 Baa -0.0025 -1.350 -0.482 -0.450 -0.5841 0.7922 -0.1769 14 H(1) Bbb -0.0024 -1.255 -0.448 -0.419 -0.2258 0.0507 0.9728 Bcc 0.0049 2.605 0.930 0.869 0.7796 0.6082 0.1493 Baa -0.0051 -2.714 -0.968 -0.905 -0.4349 0.8813 0.1849 15 H(1) Bbb -0.0034 -1.836 -0.655 -0.612 0.3458 -0.0261 0.9379 Bcc 0.0085 4.550 1.624 1.518 0.8314 0.4718 -0.2934 Baa -0.1623 11.741 4.189 3.916 -0.3752 0.4298 0.8213 16 O(17) Bbb -0.0891 6.451 2.302 2.152 -0.3009 0.7816 -0.5465 Bcc 0.2514 -18.191 -6.491 -6.068 0.8768 0.4522 0.1639 Baa -0.8859 64.104 22.874 21.383 0.1410 0.9900 -0.0024 17 O(17) Bbb -0.8635 62.480 22.294 20.841 -0.4418 0.0651 0.8948 Bcc 1.7494 -126.584 -45.168 -42.224 0.8860 -0.1251 0.4465 Baa -0.0057 -3.068 -1.095 -1.023 0.7177 0.3164 -0.6203 18 H(1) Bbb -0.0028 -1.521 -0.543 -0.507 0.6806 -0.1304 0.7210 Bcc 0.0086 4.588 1.637 1.530 -0.1473 0.9396 0.3089 Baa -0.3337 24.145 8.616 8.054 0.7195 -0.6839 0.1210 19 O(17) Bbb -0.3059 22.134 7.898 7.383 0.5530 0.6695 0.4960 Bcc 0.6396 -46.279 -16.514 -15.437 -0.4202 -0.2899 0.8599 Baa -0.0507 3.666 1.308 1.223 0.5482 0.7618 -0.3452 20 O(17) Bbb -0.0026 0.189 0.067 0.063 0.8346 -0.5247 0.1677 Bcc 0.0533 -3.855 -1.376 -1.286 0.0534 0.3800 0.9234 --------------------------------------------------------------------------------- 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 -0.000833129 0.000722138 0.000542920 2 1 0.000610958 0.003313498 0.001298432 3 1 0.000829668 -0.002316606 0.003209079 4 1 -0.004214452 0.000189662 0.000590089 5 6 0.000357670 -0.006295232 0.006582493 6 1 -0.001334997 -0.002547816 -0.000885187 7 6 -0.001535038 0.005260628 -0.007189951 8 1 0.009330300 -0.003718659 0.006436253 9 6 0.000103784 -0.000044863 0.001028249 10 1 -0.001694933 0.003207568 -0.000455174 11 1 0.000981184 0.000579149 0.004163663 12 6 0.000996061 0.000207280 -0.000036093 13 1 0.002574101 -0.002939895 0.000667259 14 1 0.002302932 0.003403762 0.001261318 15 1 0.000339810 0.000470530 -0.003941651 16 8 -0.009973051 0.010625216 0.004608685 17 8 -0.002886456 -0.000546233 -0.020099472 18 1 0.008375818 -0.004690339 -0.007285237 19 8 0.011660623 0.005621637 0.008668064 20 8 -0.015990853 -0.010501426 0.000836261 ------------------------------------------------------------------- Cartesian Forces: Max 0.020099472 RMS 0.005553140 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018128055 RMS 0.003771060 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 --- -0.08663 0.00126 0.00181 0.00197 0.00265 Eigenvalues --- 0.00470 0.00950 0.01209 0.02653 0.02803 Eigenvalues --- 0.03333 0.03439 0.03749 0.04298 0.04459 Eigenvalues --- 0.04509 0.04573 0.04946 0.05903 0.07004 Eigenvalues --- 0.07175 0.10209 0.10279 0.11369 0.11549 Eigenvalues --- 0.12103 0.12271 0.13818 0.14723 0.15095 Eigenvalues --- 0.15898 0.16434 0.17167 0.18918 0.20382 Eigenvalues --- 0.23613 0.25361 0.26602 0.27198 0.28174 Eigenvalues --- 0.29628 0.29983 0.31251 0.32000 0.32866 Eigenvalues --- 0.33011 0.33110 0.33236 0.33364 0.33728 Eigenvalues --- 0.33774 0.33889 0.44528 0.48360 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72552 -0.61238 -0.14433 0.10725 -0.08007 D25 A19 R6 D27 D26 1 0.06946 -0.06933 0.06877 0.06687 0.06678 RFO step: Lambda0=6.258561281D-04 Lambda=-4.82713645D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03575266 RMS(Int)= 0.00187369 Iteration 2 RMS(Cart)= 0.00183305 RMS(Int)= 0.00003261 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00003247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06777 -0.00353 0.00000 -0.01016 -0.01016 2.05760 R2 2.07075 -0.00400 0.00000 -0.01168 -0.01168 2.05906 R3 2.06993 -0.00422 0.00000 -0.01222 -0.01222 2.05771 R4 2.87389 -0.00681 0.00000 -0.02016 -0.02016 2.85374 R5 2.06804 -0.00298 0.00000 -0.00746 -0.00746 2.06058 R6 2.94745 -0.00901 0.00000 -0.01640 -0.01632 2.93113 R7 2.70668 -0.01057 0.00000 -0.03381 -0.03382 2.67286 R8 2.58520 -0.00166 0.00000 -0.07729 -0.07726 2.50793 R9 2.86432 -0.00770 0.00000 -0.02064 -0.02064 2.84368 R10 2.60855 -0.01055 0.00000 -0.01770 -0.01770 2.59085 R11 2.34947 -0.01242 0.00000 0.03074 0.03070 2.38017 R12 2.07108 -0.00363 0.00000 -0.01062 -0.01062 2.06046 R13 2.08050 -0.00420 0.00000 -0.01224 -0.01224 2.06826 R14 2.90261 -0.00656 0.00000 -0.02138 -0.02138 2.88124 R15 2.06869 -0.00394 0.00000 -0.01127 -0.01127 2.05742 R16 2.07026 -0.00429 0.00000 -0.01244 -0.01244 2.05783 R17 2.07148 -0.00393 0.00000 -0.01106 -0.01106 2.06042 R18 2.70146 -0.01381 0.00000 -0.07088 -0.07095 2.63052 R19 1.84383 -0.01203 0.00000 -0.02460 -0.02460 1.81923 R20 2.75874 -0.01813 0.00000 -0.07525 -0.07525 2.68349 A1 1.90058 0.00056 0.00000 0.00013 0.00010 1.90068 A2 1.89274 0.00074 0.00000 0.00322 0.00322 1.89597 A3 1.94994 -0.00088 0.00000 -0.00552 -0.00553 1.94441 A4 1.88632 0.00062 0.00000 0.00309 0.00310 1.88942 A5 1.91531 -0.00049 0.00000 -0.00390 -0.00392 1.91139 A6 1.91768 -0.00048 0.00000 0.00332 0.00332 1.92100 A7 1.94439 0.00066 0.00000 0.00181 0.00175 1.94614 A8 2.04155 -0.00210 0.00000 -0.01129 -0.01132 2.03023 A9 1.90014 0.00078 0.00000 0.00994 0.00984 1.90998 A10 1.87785 0.00063 0.00000 0.00021 0.00021 1.87806 A11 1.91291 -0.00019 0.00000 0.00694 0.00688 1.91979 A12 1.77799 0.00023 0.00000 -0.00723 -0.00712 1.77086 A13 1.50433 -0.00133 0.00000 0.00790 0.00794 1.51227 A14 2.06887 -0.00062 0.00000 -0.01513 -0.01514 2.05374 A15 2.05030 0.00100 0.00000 0.00546 0.00542 2.05572 A16 1.90245 0.00020 0.00000 -0.00425 -0.00426 1.89819 A17 2.02005 0.00042 0.00000 -0.00034 -0.00038 2.01966 A18 1.89020 0.00009 0.00000 0.00546 0.00550 1.89570 A19 2.34079 -0.00240 0.00000 -0.01622 -0.01619 2.32460 A20 1.85820 0.00042 0.00000 0.00265 0.00265 1.86086 A21 1.90577 -0.00016 0.00000 -0.00374 -0.00372 1.90205 A22 1.99253 -0.00177 0.00000 -0.01014 -0.01014 1.98238 A23 1.86573 -0.00010 0.00000 0.00185 0.00183 1.86756 A24 1.92045 0.00051 0.00000 0.00198 0.00196 1.92242 A25 1.91628 0.00118 0.00000 0.00790 0.00787 1.92415 A26 1.94754 -0.00045 0.00000 -0.00218 -0.00219 1.94536 A27 1.92182 -0.00020 0.00000 0.00384 0.00385 1.92566 A28 1.93597 -0.00073 0.00000 -0.00567 -0.00568 1.93029 A29 1.88422 0.00041 0.00000 0.00145 0.00145 1.88567 A30 1.88995 0.00051 0.00000 0.00083 0.00081 1.89076 A31 1.88228 0.00052 0.00000 0.00201 0.00201 1.88430 A32 1.81541 0.00054 0.00000 0.00479 0.00471 1.82013 A33 1.62338 0.00260 0.00000 0.00451 0.00438 1.62776 A34 1.93390 -0.00328 0.00000 0.00283 0.00283 1.93673 A35 1.73984 -0.00074 0.00000 0.02386 0.02386 1.76370 D1 3.09695 0.00039 0.00000 0.00481 0.00481 3.10176 D2 -1.01650 0.00013 0.00000 -0.00258 -0.00259 -1.01909 D3 0.98540 -0.00030 0.00000 -0.01157 -0.01159 0.97381 D4 -1.07640 0.00019 0.00000 -0.00130 -0.00128 -1.07768 D5 1.09334 -0.00008 0.00000 -0.00869 -0.00868 1.08466 D6 3.09524 -0.00051 0.00000 -0.01768 -0.01768 3.07756 D7 0.99537 0.00036 0.00000 0.00213 0.00214 0.99751 D8 -3.11807 0.00009 0.00000 -0.00526 -0.00526 -3.12333 D9 -1.11617 -0.00034 0.00000 -0.01426 -0.01426 -1.13043 D10 2.66736 -0.00022 0.00000 0.00307 0.00305 2.67041 D11 0.75469 0.00036 0.00000 0.00542 0.00544 0.76013 D12 -1.57157 -0.00028 0.00000 0.00808 0.00811 -1.56346 D13 -1.41276 -0.00039 0.00000 -0.00294 -0.00298 -1.41574 D14 2.95775 0.00019 0.00000 -0.00059 -0.00059 2.95716 D15 0.63149 -0.00045 0.00000 0.00207 0.00208 0.63357 D16 0.59841 -0.00025 0.00000 0.00164 0.00158 0.59999 D17 -1.31426 0.00032 0.00000 0.00398 0.00398 -1.31029 D18 2.64266 -0.00032 0.00000 0.00664 0.00665 2.64931 D19 -2.99135 0.00116 0.00000 0.00518 0.00521 -2.98614 D20 1.16110 -0.00002 0.00000 -0.00771 -0.00775 1.15335 D21 -0.82418 -0.00077 0.00000 -0.00714 -0.00718 -0.83136 D22 -0.28213 0.00028 0.00000 0.00396 0.00394 -0.27819 D23 1.79327 -0.00082 0.00000 -0.00979 -0.00981 1.78346 D24 -2.35494 -0.00024 0.00000 -0.00618 -0.00620 -2.36114 D25 0.68690 -0.00088 0.00000 0.00119 0.00123 0.68814 D26 -1.32158 -0.00090 0.00000 -0.00052 -0.00046 -1.32204 D27 2.80942 -0.00105 0.00000 -0.00076 -0.00073 2.80869 D28 -0.99141 0.00086 0.00000 0.00026 0.00021 -0.99120 D29 -2.99989 0.00084 0.00000 -0.00145 -0.00149 -3.00137 D30 1.13111 0.00068 0.00000 -0.00169 -0.00175 1.12935 D31 3.08037 0.00013 0.00000 -0.00017 -0.00017 3.08021 D32 1.07189 0.00011 0.00000 -0.00188 -0.00186 1.07003 D33 -1.08030 -0.00004 0.00000 -0.00212 -0.00213 -1.08242 D34 -0.81474 0.00051 0.00000 -0.00744 -0.00746 -0.82221 D35 0.92444 -0.00034 0.00000 0.00551 0.00554 0.92998 D36 3.06589 0.00029 0.00000 0.00399 0.00399 3.06988 D37 -0.18649 -0.00043 0.00000 -0.00806 -0.00809 -0.19457 D38 1.08614 -0.00017 0.00000 -0.00223 -0.00223 1.08391 D39 -3.10499 -0.00008 0.00000 0.00074 0.00073 -3.10425 D40 -1.02277 -0.00002 0.00000 0.00211 0.00210 -1.02067 D41 -3.10923 -0.00047 0.00000 -0.00423 -0.00423 -3.11346 D42 -1.01717 -0.00037 0.00000 -0.00126 -0.00127 -1.01843 D43 1.06505 -0.00031 0.00000 0.00011 0.00010 1.06515 D44 -1.06036 0.00041 0.00000 0.00392 0.00394 -1.05642 D45 1.03171 0.00051 0.00000 0.00689 0.00691 1.03861 D46 3.11392 0.00057 0.00000 0.00826 0.00827 3.12219 D47 0.60203 0.00103 0.00000 0.01094 0.01092 0.61294 D48 -2.03636 0.00087 0.00000 0.15314 0.15314 -1.88322 Item Value Threshold Converged? Maximum Force 0.018128 0.000450 NO RMS Force 0.003771 0.000300 NO Maximum Displacement 0.179621 0.001800 NO RMS Displacement 0.035659 0.001200 NO Predicted change in Energy=-2.200354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700445 -0.416532 -1.602556 2 1 0 1.341008 -1.422262 -1.814403 3 1 0 1.345880 0.256614 -2.382560 4 1 0 2.789037 -0.423787 -1.627156 5 6 0 1.215829 0.070083 -0.257621 6 1 0 1.607482 1.061070 -0.026212 7 6 0 -0.321355 0.114116 -0.055135 8 1 0 -0.077009 -0.044383 1.239652 9 6 0 -1.124472 -1.061054 -0.543428 10 1 0 -0.544186 -1.954076 -0.309674 11 1 0 -1.205650 -1.008391 -1.633619 12 6 0 -2.510433 -1.156021 0.084871 13 1 0 -3.118760 -0.286645 -0.159009 14 1 0 -3.029467 -2.042743 -0.275891 15 1 0 -2.435427 -1.228556 1.170193 16 8 0 1.605034 -0.849783 0.743848 17 8 0 0.937837 -0.416586 1.886160 18 1 0 -0.916094 2.672580 0.819885 19 8 0 -0.978599 1.266907 -0.399800 20 8 0 -0.310806 2.407316 0.119852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088837 0.000000 3 H 1.089609 1.772414 0.000000 4 H 1.088894 1.768842 1.765299 0.000000 5 C 1.510132 2.160170 2.137072 2.143483 0.000000 6 H 2.162593 3.071738 2.503590 2.482719 1.090412 7 C 2.600726 2.866868 2.866512 3.526349 1.551089 8 H 3.372831 3.638211 3.903285 4.071457 1.981505 9 C 3.085015 2.797220 3.349821 4.110490 2.614989 10 H 3.012300 2.470019 3.571604 3.897168 2.682830 11 H 2.965915 2.586395 2.944734 4.037243 2.986644 12 C 4.596275 4.302525 4.791128 5.617080 3.937722 13 H 5.032439 4.890755 5.017203 6.089034 4.350361 14 H 5.174618 4.674727 5.372966 6.188855 4.742036 15 H 5.045093 4.817344 5.396858 5.980623 4.129986 16 O 2.387974 2.634785 3.326515 2.684213 1.414416 17 O 3.571093 3.855917 4.340699 3.971194 2.215834 18 H 4.717744 5.366723 4.605331 5.413270 3.532578 19 O 3.384947 3.822736 3.217955 4.308124 2.503621 20 O 3.871167 4.597336 3.692180 4.547110 2.817048 6 7 8 9 10 6 H 0.000000 7 C 2.148947 0.000000 8 H 2.379485 1.327140 0.000000 9 C 3.497784 1.504810 2.304381 0.000000 10 H 3.714987 2.095677 2.503116 1.090348 0.000000 11 H 3.844495 2.129228 3.234011 1.094477 1.756327 12 C 4.678146 2.534740 2.913898 1.524685 2.158398 13 H 4.916435 2.827874 3.356664 2.173632 3.071068 14 H 5.585454 3.469098 3.873928 2.159698 2.487092 15 H 4.797800 2.788099 2.639929 2.164061 2.508621 16 O 2.060184 2.297488 1.929705 3.025214 2.636004 17 O 2.507799 2.373992 1.259532 3.251362 3.062997 18 H 3.111476 2.768594 2.874396 3.980210 4.777045 19 O 2.621022 1.371018 2.284765 2.336945 3.251394 20 O 2.348093 2.299890 2.705446 3.623753 4.388700 11 12 13 14 15 11 H 0.000000 12 C 2.162744 0.000000 13 H 2.520988 1.088740 0.000000 14 H 2.497923 1.088955 1.762247 0.000000 15 H 3.069558 1.090326 1.766612 1.762653 0.000000 16 O 3.684759 4.179126 4.842159 4.893018 4.080511 17 O 4.163366 3.960047 4.544841 4.801912 3.542713 18 H 4.433178 4.211928 3.816671 5.282172 4.201184 19 O 2.598238 2.907232 2.655521 3.895535 3.288550 20 O 3.942393 4.187714 3.901255 5.229795 4.340137 16 17 18 19 20 16 O 0.000000 17 O 1.392009 0.000000 18 H 4.332310 3.757253 0.000000 19 O 3.530364 3.425272 1.862111 0.000000 20 O 3.829949 3.557158 0.962697 1.420042 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 1.703687 -0.393904 -1.605945 2 1 0 1.353274 -1.402109 -1.821119 3 1 0 1.339058 0.279455 -2.381111 4 1 0 2.792179 -0.390262 -1.635322 5 6 0 1.220215 0.081394 -0.256559 6 1 0 1.603074 1.075082 -0.022036 7 6 0 -0.316423 0.109229 -0.047167 8 1 0 -0.064823 -0.053089 1.245757 9 6 0 -1.110033 -1.071465 -0.537673 10 1 0 -0.519929 -1.959815 -0.310798 11 1 0 -1.196528 -1.014349 -1.627230 12 6 0 -2.492207 -1.183179 0.096188 13 1 0 -3.110162 -0.318702 -0.140805 14 1 0 -3.004040 -2.073246 -0.266623 15 1 0 -2.411710 -1.260204 1.180807 16 8 0 1.622895 -0.839395 0.738715 17 8 0 0.956488 -0.418340 1.886018 18 1 0 -0.932549 2.657427 0.842880 19 8 0 -0.986535 1.257106 -0.383350 20 8 0 -0.327759 2.401550 0.138934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6554442 1.3262422 1.1348277 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 513.9976102067 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 = 513.9855430038 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000111 -0.001185 -0.006052 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.813566895 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 0.000120437 0.000009489 -0.000089100 2 1 0.000057114 0.000014194 -0.000007944 3 1 -0.000074772 -0.000027833 0.000001857 4 1 0.000028337 0.000032826 -0.000043546 5 6 -0.000039351 0.000364131 -0.000676223 6 1 0.000003005 -0.000012444 0.000015234 7 6 -0.000302922 -0.000085148 0.000052733 8 1 -0.000188040 0.000098961 0.000017813 9 6 -0.000019195 -0.000191982 -0.000120966 10 1 -0.000021552 -0.000022073 0.000006966 11 1 -0.000028497 0.000037134 -0.000003773 12 6 -0.000080425 -0.000029143 0.000020712 13 1 0.000007430 0.000009656 0.000009816 14 1 -0.000011471 -0.000028154 0.000009522 15 1 0.000002750 0.000028458 0.000012848 16 8 0.000360898 -0.000602144 -0.000401679 17 8 0.000046879 0.000053620 0.001543999 18 1 -0.000044394 0.000075167 0.000647317 19 8 -0.000605120 -0.001502233 -0.001315355 20 8 0.000788889 0.001777518 0.000319767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777518 RMS 0.000457299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191227 RMS 0.000288199 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 --- -0.08766 -0.00110 0.00180 0.00197 0.00264 Eigenvalues --- 0.00463 0.00956 0.01208 0.02653 0.02804 Eigenvalues --- 0.03333 0.03440 0.03748 0.04298 0.04460 Eigenvalues --- 0.04508 0.04573 0.04948 0.05903 0.07003 Eigenvalues --- 0.07174 0.10212 0.10278 0.11375 0.11555 Eigenvalues --- 0.12103 0.12271 0.13819 0.14727 0.15123 Eigenvalues --- 0.15901 0.16553 0.17341 0.18945 0.20387 Eigenvalues --- 0.23647 0.25511 0.26746 0.27583 0.28175 Eigenvalues --- 0.29678 0.30146 0.31265 0.31994 0.32866 Eigenvalues --- 0.33011 0.33110 0.33235 0.33363 0.33728 Eigenvalues --- 0.33817 0.33963 0.44796 0.48430 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72585 -0.60997 -0.14338 0.10936 -0.08197 R6 D25 A33 A19 D27 1 0.07075 0.07004 -0.06969 -0.06841 0.06730 RFO step: Lambda0=1.211789039D-08 Lambda=-1.43188227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03204896 RMS(Int)= 0.05363801 Iteration 2 RMS(Cart)= 0.03198985 RMS(Int)= 0.03408972 Iteration 3 RMS(Cart)= 0.03268744 RMS(Int)= 0.01462785 Iteration 4 RMS(Cart)= 0.02420545 RMS(Int)= 0.00180992 Iteration 5 RMS(Cart)= 0.00167388 RMS(Int)= 0.00001646 Iteration 6 RMS(Cart)= 0.00000496 RMS(Int)= 0.00001622 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00003 0.00000 -0.00026 -0.00026 2.05735 R2 2.05906 0.00000 0.00000 -0.00006 -0.00006 2.05900 R3 2.05771 0.00003 0.00000 -0.00028 -0.00028 2.05743 R4 2.85374 0.00015 0.00000 0.00013 0.00013 2.85387 R5 2.06058 -0.00001 0.00000 -0.00133 -0.00133 2.05925 R6 2.93113 0.00021 0.00000 -0.00136 -0.00136 2.92977 R7 2.67286 0.00068 0.00000 0.00698 0.00700 2.67986 R8 2.50793 0.00059 0.00000 0.02113 0.02113 2.52906 R9 2.84368 0.00026 0.00000 0.00074 0.00074 2.84442 R10 2.59085 0.00032 0.00000 0.00829 0.00829 2.59914 R11 2.38017 0.00059 0.00000 -0.00787 -0.00788 2.37229 R12 2.06046 0.00001 0.00000 -0.00018 -0.00018 2.06028 R13 2.06826 0.00001 0.00000 -0.00010 -0.00010 2.06816 R14 2.88124 0.00010 0.00000 0.00082 0.00082 2.88206 R15 2.05742 0.00000 0.00000 -0.00040 -0.00040 2.05702 R16 2.05783 0.00003 0.00000 -0.00021 -0.00021 2.05761 R17 2.06042 0.00001 0.00000 0.00024 0.00024 2.06066 R18 2.63052 0.00102 0.00000 0.00947 0.00945 2.63997 R19 1.81923 0.00052 0.00000 0.00591 0.00591 1.82515 R20 2.68349 0.00219 0.00000 0.00960 0.00960 2.69309 A1 1.90068 -0.00002 0.00000 -0.00119 -0.00119 1.89949 A2 1.89597 -0.00003 0.00000 0.00088 0.00088 1.89684 A3 1.94441 0.00004 0.00000 -0.00011 -0.00011 1.94430 A4 1.88942 0.00001 0.00000 0.00054 0.00054 1.88996 A5 1.91139 -0.00005 0.00000 -0.00202 -0.00202 1.90937 A6 1.92100 0.00004 0.00000 0.00192 0.00192 1.92292 A7 1.94614 -0.00006 0.00000 0.00202 0.00201 1.94815 A8 2.03023 0.00009 0.00000 -0.00089 -0.00086 2.02937 A9 1.90998 0.00006 0.00000 0.00076 0.00075 1.91073 A10 1.87806 -0.00002 0.00000 -0.00470 -0.00471 1.87335 A11 1.91979 0.00001 0.00000 0.00109 0.00111 1.92090 A12 1.77086 -0.00008 0.00000 0.00176 0.00174 1.77260 A13 1.51227 0.00010 0.00000 -0.00261 -0.00263 1.50964 A14 2.05374 0.00003 0.00000 0.00420 0.00418 2.05792 A15 2.05572 -0.00009 0.00000 0.00075 0.00077 2.05649 A16 1.89819 -0.00006 0.00000 -0.00285 -0.00281 1.89538 A17 2.01966 0.00001 0.00000 -0.00083 -0.00085 2.01881 A18 1.89570 0.00003 0.00000 0.00023 0.00021 1.89591 A19 2.32460 0.00025 0.00000 0.00586 0.00582 2.33042 A20 1.86086 0.00003 0.00000 0.00261 0.00262 1.86347 A21 1.90205 0.00001 0.00000 -0.00398 -0.00398 1.89806 A22 1.98238 -0.00003 0.00000 -0.00090 -0.00091 1.98148 A23 1.86756 0.00001 0.00000 0.00188 0.00189 1.86945 A24 1.92242 -0.00001 0.00000 0.00103 0.00103 1.92345 A25 1.92415 0.00001 0.00000 -0.00042 -0.00043 1.92372 A26 1.94536 -0.00001 0.00000 -0.00119 -0.00119 1.94417 A27 1.92566 0.00002 0.00000 0.00068 0.00068 1.92635 A28 1.93029 -0.00001 0.00000 -0.00045 -0.00046 1.92984 A29 1.88567 0.00001 0.00000 0.00131 0.00131 1.88698 A30 1.89076 -0.00001 0.00000 0.00047 0.00046 1.89123 A31 1.88430 0.00000 0.00000 -0.00077 -0.00077 1.88352 A32 1.82013 0.00021 0.00000 0.00137 0.00138 1.82151 A33 1.62776 -0.00044 0.00000 -0.00584 -0.00589 1.62188 A34 1.93673 0.00028 0.00000 0.01648 0.01648 1.95321 A35 1.76370 0.00033 0.00000 0.02988 0.02988 1.79358 D1 3.10176 -0.00002 0.00000 -0.02696 -0.02696 3.07480 D2 -1.01909 -0.00002 0.00000 -0.03242 -0.03241 -1.05150 D3 0.97381 -0.00002 0.00000 -0.03019 -0.03021 0.94361 D4 -1.07768 -0.00004 0.00000 -0.02987 -0.02986 -1.10754 D5 1.08466 -0.00005 0.00000 -0.03532 -0.03532 1.04934 D6 3.07756 -0.00005 0.00000 -0.03309 -0.03311 3.04445 D7 0.99751 -0.00003 0.00000 -0.02928 -0.02927 0.96824 D8 -3.12333 -0.00004 0.00000 -0.03474 -0.03473 3.12512 D9 -1.13043 -0.00004 0.00000 -0.03251 -0.03252 -1.16296 D10 2.67041 0.00001 0.00000 -0.00648 -0.00645 2.66396 D11 0.76013 0.00003 0.00000 -0.00235 -0.00235 0.75778 D12 -1.56346 0.00006 0.00000 -0.00875 -0.00875 -1.57221 D13 -1.41574 -0.00002 0.00000 -0.00838 -0.00835 -1.42409 D14 2.95716 0.00000 0.00000 -0.00426 -0.00425 2.95292 D15 0.63357 0.00003 0.00000 -0.01066 -0.01065 0.62292 D16 0.59999 -0.00005 0.00000 -0.00815 -0.00810 0.59189 D17 -1.31029 -0.00004 0.00000 -0.00403 -0.00400 -1.31429 D18 2.64931 -0.00001 0.00000 -0.01042 -0.01040 2.63890 D19 -2.98614 -0.00011 0.00000 -0.00208 -0.00205 -2.98819 D20 1.15335 -0.00008 0.00000 -0.00582 -0.00579 1.14757 D21 -0.83136 -0.00002 0.00000 -0.00177 -0.00173 -0.83309 D22 -0.27819 -0.00004 0.00000 0.01670 0.01675 -0.26144 D23 1.78346 0.00002 0.00000 0.01992 0.01994 1.80340 D24 -2.36114 0.00001 0.00000 0.01738 0.01742 -2.34372 D25 0.68814 0.00007 0.00000 -0.01018 -0.01020 0.67794 D26 -1.32204 0.00004 0.00000 -0.01178 -0.01179 -1.33383 D27 2.80869 0.00005 0.00000 -0.00763 -0.00764 2.80105 D28 -0.99120 -0.00003 0.00000 -0.00712 -0.00711 -0.99831 D29 -3.00137 -0.00006 0.00000 -0.00872 -0.00871 -3.01008 D30 1.12935 -0.00004 0.00000 -0.00456 -0.00456 1.12480 D31 3.08021 -0.00001 0.00000 -0.00431 -0.00431 3.07590 D32 1.07003 -0.00004 0.00000 -0.00591 -0.00590 1.06413 D33 -1.08242 -0.00003 0.00000 -0.00176 -0.00175 -1.08418 D34 -0.82221 -0.00011 0.00000 -0.02056 -0.02056 -0.84277 D35 0.92998 -0.00004 0.00000 -0.02397 -0.02399 0.90598 D36 3.06988 -0.00009 0.00000 -0.02813 -0.02812 3.04176 D37 -0.19457 0.00007 0.00000 -0.01755 -0.01754 -0.21211 D38 1.08391 -0.00001 0.00000 0.00015 0.00015 1.08405 D39 -3.10425 0.00000 0.00000 0.00148 0.00148 -3.10278 D40 -1.02067 0.00001 0.00000 0.00066 0.00066 -1.02001 D41 -3.11346 0.00000 0.00000 0.00362 0.00362 -3.10984 D42 -1.01843 0.00001 0.00000 0.00495 0.00495 -1.01348 D43 1.06515 0.00002 0.00000 0.00414 0.00413 1.06928 D44 -1.05642 0.00000 0.00000 0.00631 0.00631 -1.05011 D45 1.03861 0.00001 0.00000 0.00764 0.00764 1.04625 D46 3.12219 0.00002 0.00000 0.00682 0.00682 3.12902 D47 0.61294 -0.00009 0.00000 0.00650 0.00648 0.61942 D48 -1.88322 0.00063 0.00000 0.73996 0.73996 -1.14326 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.735780 0.001800 NO RMS Displacement 0.111294 0.001200 NO Predicted change in Energy=-8.394838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700524 -0.414366 -1.589621 2 1 0 1.384515 -1.441932 -1.761432 3 1 0 1.317173 0.210901 -2.395386 4 1 0 2.788272 -0.375202 -1.614794 5 6 0 1.191134 0.104815 -0.266111 6 1 0 1.560562 1.108997 -0.059691 7 6 0 -0.348557 0.133074 -0.086681 8 1 0 -0.115645 0.006459 1.225121 9 6 0 -1.134234 -1.063360 -0.552395 10 1 0 -0.545508 -1.944897 -0.297548 11 1 0 -1.210162 -1.031304 -1.643709 12 6 0 -2.523220 -1.159550 0.070067 13 1 0 -3.138976 -0.303133 -0.198787 14 1 0 -3.029749 -2.061091 -0.270855 15 1 0 -2.453551 -1.204679 1.157356 16 8 0 1.581965 -0.779983 0.770926 17 8 0 0.893552 -0.320496 1.896359 18 1 0 -0.526736 2.351649 1.006520 19 8 0 -1.018304 1.273083 -0.465575 20 8 0 -0.402762 2.448882 0.053632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088702 0.000000 3 H 1.089575 1.771521 0.000000 4 H 1.088744 1.769166 1.765495 0.000000 5 C 1.510201 2.160048 2.135639 2.144810 0.000000 6 H 2.163540 3.071506 2.514216 2.475572 1.089710 7 C 2.599472 2.879058 2.847952 3.526070 1.550368 8 H 3.376142 3.642501 3.899081 4.079646 1.985224 9 C 3.087537 2.819430 3.321107 4.121687 2.618000 10 H 3.009425 2.474049 3.538074 3.913204 2.686676 11 H 2.975842 2.629606 2.914707 4.052010 2.992451 12 C 4.598900 4.324873 4.764999 5.627247 3.938027 13 H 5.036622 4.919420 4.994652 6.094468 4.349805 14 H 5.179414 4.700096 5.345214 6.204656 4.744156 15 H 5.042502 4.827667 5.370680 5.987450 4.126107 16 O 2.391634 2.624880 3.328287 2.703827 1.418119 17 O 3.579396 3.857214 4.345218 3.990132 2.223898 18 H 4.399031 5.070078 4.422191 5.029541 3.101440 19 O 3.391606 3.850207 3.210430 4.304366 2.507240 20 O 3.914368 4.650510 3.736900 4.576220 2.852611 6 7 8 9 10 6 H 0.000000 7 C 2.144269 0.000000 8 H 2.382436 1.338321 0.000000 9 C 3.496257 1.505202 2.311189 0.000000 10 H 3.717307 2.097908 2.512189 1.090254 0.000000 11 H 3.842774 2.126612 3.241158 1.094422 1.757432 12 C 4.673373 2.534681 2.913785 1.525121 2.159457 13 H 4.909085 2.826532 3.356172 2.173011 3.071029 14 H 5.582562 3.469448 3.873591 2.160488 2.487100 15 H 4.790345 2.787151 2.633866 2.164213 2.511035 16 O 2.063644 2.301321 1.925270 3.034669 2.650434 17 O 2.512864 2.383487 1.255364 3.264990 3.085904 18 H 2.652887 2.479700 2.390962 3.802835 4.490129 19 O 2.615763 1.375406 2.297299 2.340928 3.256865 20 O 2.379659 2.320687 2.724014 3.638428 4.410101 11 12 13 14 15 11 H 0.000000 12 C 2.162775 0.000000 13 H 2.517609 1.088526 0.000000 14 H 2.501217 1.088841 1.762822 0.000000 15 H 3.069535 1.090453 1.766838 1.762167 0.000000 16 O 3.699946 4.181844 4.843038 4.898413 4.076161 17 O 4.178869 3.964049 4.544362 4.808199 3.539916 18 H 4.351455 4.146253 3.914643 5.231542 4.047572 19 O 2.595190 2.910221 2.655726 3.898787 3.291374 20 O 3.955319 4.185378 3.888980 5.229360 4.332718 16 17 18 19 20 16 O 0.000000 17 O 1.397012 0.000000 18 H 3.782757 3.154266 0.000000 19 O 3.536300 3.431242 1.889975 0.000000 20 O 3.857359 3.570088 0.965826 1.425121 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 1.691501 -0.463476 -1.606881 2 1 0 1.353655 -1.484322 -1.777188 3 1 0 1.303758 0.172599 -2.402016 4 1 0 2.779074 -0.443751 -1.653331 5 6 0 1.217678 0.058164 -0.271183 6 1 0 1.609181 1.054498 -0.067438 7 6 0 -0.317428 0.113207 -0.061277 8 1 0 -0.061117 -0.024125 1.245072 9 6 0 -1.133601 -1.066566 -0.516941 10 1 0 -0.556012 -1.959808 -0.277854 11 1 0 -1.230363 -1.027700 -1.606385 12 6 0 -2.511602 -1.140873 0.132355 13 1 0 -3.116940 -0.272191 -0.120321 14 1 0 -3.040943 -2.031447 -0.202685 15 1 0 -2.421413 -1.192676 1.217836 16 8 0 1.612750 -0.838686 0.753824 17 8 0 0.954998 -0.372522 1.894742 18 1 0 -0.433966 2.329140 1.045507 19 8 0 -0.973775 1.266952 -0.421589 20 8 0 -0.326998 2.428885 0.090819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6510795 1.3207702 1.1362740 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 513.6233274225 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 = 513.6109753133 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.009900 -0.003193 0.007822 Ang= 1.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5048 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) = -497.812941817 A.U. after 18 cycles NFock= 18 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 -0.000197996 0.000247947 0.000036189 2 1 -0.000101249 -0.000032706 0.000127493 3 1 0.000098125 0.000077603 -0.000036737 4 1 0.000015816 -0.000011851 0.000074822 5 6 -0.000050389 -0.001552302 0.001626563 6 1 0.000738964 0.000484896 -0.000272480 7 6 -0.002237745 0.003252536 -0.003835161 8 1 0.000863328 -0.000927271 0.001292467 9 6 -0.000222715 0.000271475 0.000283933 10 1 0.000071893 -0.000001048 0.000010480 11 1 0.000090983 -0.000110992 -0.000010940 12 6 0.000038664 0.000015917 0.000076325 13 1 0.000032046 0.000017721 0.000103631 14 1 0.000058907 -0.000069195 -0.000094593 15 1 -0.000056656 0.000040349 -0.000045400 16 8 -0.000570474 0.001654066 0.000221548 17 8 -0.000561424 0.000536181 -0.002408759 18 1 -0.001512133 0.000444294 0.000270487 19 8 0.002164094 -0.001643039 0.003885453 20 8 0.001337961 -0.002694580 -0.001305320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003885453 RMS 0.001191756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004979786 RMS 0.000702038 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 --- -0.08752 0.00178 0.00196 0.00263 0.00328 Eigenvalues --- 0.00573 0.00960 0.01208 0.02658 0.02804 Eigenvalues --- 0.03333 0.03440 0.03748 0.04298 0.04460 Eigenvalues --- 0.04508 0.04573 0.04949 0.05904 0.07005 Eigenvalues --- 0.07175 0.10212 0.10280 0.11375 0.11564 Eigenvalues --- 0.12103 0.12273 0.13819 0.14727 0.15129 Eigenvalues --- 0.15901 0.16554 0.17344 0.18956 0.20388 Eigenvalues --- 0.23651 0.25516 0.26785 0.27607 0.28175 Eigenvalues --- 0.29682 0.30151 0.31291 0.31996 0.32866 Eigenvalues --- 0.33011 0.33110 0.33236 0.33364 0.33729 Eigenvalues --- 0.33819 0.33967 0.45045 0.48430 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.72604 0.61096 0.14289 -0.10902 0.08135 R6 D25 A19 A33 D27 1 -0.07075 -0.07014 0.06916 0.06794 -0.06732 RFO step: Lambda0=1.972223720D-05 Lambda=-1.34539041D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02915580 RMS(Int)= 0.02503963 Iteration 2 RMS(Cart)= 0.03264301 RMS(Int)= 0.00616658 Iteration 3 RMS(Cart)= 0.00889849 RMS(Int)= 0.00024867 Iteration 4 RMS(Cart)= 0.00027261 RMS(Int)= 0.00000365 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 0.00004 0.00000 0.00020 0.00020 2.05755 R2 2.05900 0.00003 0.00000 0.00013 0.00013 2.05912 R3 2.05743 0.00001 0.00000 0.00020 0.00020 2.05763 R4 2.85387 -0.00034 0.00000 -0.00002 -0.00002 2.85385 R5 2.05925 0.00065 0.00000 0.00156 0.00156 2.06081 R6 2.92977 0.00011 0.00000 0.00312 0.00313 2.93290 R7 2.67986 -0.00154 0.00000 -0.00557 -0.00558 2.67428 R8 2.52906 0.00007 0.00000 -0.01527 -0.01527 2.51379 R9 2.84442 -0.00024 0.00000 -0.00033 -0.00033 2.84409 R10 2.59914 -0.00498 0.00000 -0.01023 -0.01023 2.58891 R11 2.37229 -0.00157 0.00000 0.00977 0.00977 2.38206 R12 2.06028 0.00004 0.00000 0.00025 0.00025 2.06053 R13 2.06816 0.00000 0.00000 0.00011 0.00011 2.06827 R14 2.88206 -0.00005 0.00000 -0.00044 -0.00044 2.88162 R15 2.05702 -0.00003 0.00000 0.00022 0.00022 2.05723 R16 2.05761 0.00006 0.00000 0.00022 0.00022 2.05783 R17 2.06066 -0.00005 0.00000 -0.00019 -0.00019 2.06046 R18 2.63997 -0.00123 0.00000 -0.00688 -0.00688 2.63309 R19 1.82515 0.00041 0.00000 -0.00255 -0.00255 1.82260 R20 2.69309 -0.00231 0.00000 -0.00330 -0.00330 2.68979 A1 1.89949 0.00010 0.00000 0.00077 0.00077 1.90026 A2 1.89684 0.00012 0.00000 -0.00041 -0.00041 1.89643 A3 1.94430 -0.00022 0.00000 -0.00051 -0.00051 1.94379 A4 1.88996 -0.00001 0.00000 -0.00044 -0.00044 1.88952 A5 1.90937 0.00011 0.00000 0.00125 0.00125 1.91062 A6 1.92292 -0.00008 0.00000 -0.00066 -0.00066 1.92226 A7 1.94815 -0.00026 0.00000 -0.00297 -0.00297 1.94518 A8 2.02937 -0.00021 0.00000 0.00005 0.00005 2.02942 A9 1.91073 0.00022 0.00000 0.00005 0.00005 1.91078 A10 1.87335 0.00040 0.00000 0.00320 0.00321 1.87656 A11 1.92090 -0.00013 0.00000 -0.00064 -0.00065 1.92025 A12 1.77260 0.00000 0.00000 0.00062 0.00062 1.77322 A13 1.50964 -0.00022 0.00000 0.00256 0.00256 1.51220 A14 2.05792 0.00019 0.00000 -0.00185 -0.00185 2.05607 A15 2.05649 -0.00035 0.00000 -0.00225 -0.00225 2.05423 A16 1.89538 0.00011 0.00000 0.00402 0.00402 1.89940 A17 2.01881 -0.00033 0.00000 -0.00487 -0.00487 2.01394 A18 1.89591 0.00045 0.00000 0.00235 0.00235 1.89826 A19 2.33042 -0.00046 0.00000 -0.00312 -0.00313 2.32729 A20 1.86347 -0.00008 0.00000 -0.00184 -0.00184 1.86164 A21 1.89806 -0.00002 0.00000 0.00303 0.00303 1.90109 A22 1.98148 0.00010 0.00000 0.00046 0.00046 1.98194 A23 1.86945 -0.00002 0.00000 -0.00158 -0.00158 1.86787 A24 1.92345 0.00000 0.00000 -0.00066 -0.00066 1.92279 A25 1.92372 0.00001 0.00000 0.00043 0.00043 1.92415 A26 1.94417 0.00004 0.00000 0.00063 0.00063 1.94480 A27 1.92635 -0.00017 0.00000 -0.00069 -0.00069 1.92566 A28 1.92984 0.00009 0.00000 0.00045 0.00045 1.93029 A29 1.88698 0.00007 0.00000 -0.00043 -0.00043 1.88655 A30 1.89123 -0.00008 0.00000 -0.00075 -0.00075 1.89048 A31 1.88352 0.00005 0.00000 0.00076 0.00076 1.88428 A32 1.82151 -0.00003 0.00000 -0.00029 -0.00031 1.82120 A33 1.62188 0.00066 0.00000 0.00207 0.00207 1.62395 A34 1.95321 -0.00150 0.00000 -0.01138 -0.01138 1.94183 A35 1.79358 -0.00052 0.00000 -0.01883 -0.01883 1.77475 D1 3.07480 -0.00011 0.00000 0.00563 0.00563 3.08043 D2 -1.05150 0.00005 0.00000 0.00753 0.00753 -1.04397 D3 0.94361 0.00007 0.00000 0.00838 0.00838 0.95199 D4 -1.10754 -0.00006 0.00000 0.00709 0.00709 -1.10044 D5 1.04934 0.00010 0.00000 0.00900 0.00900 1.05834 D6 3.04445 0.00012 0.00000 0.00985 0.00985 3.05430 D7 0.96824 -0.00006 0.00000 0.00692 0.00692 0.97516 D8 3.12512 0.00011 0.00000 0.00883 0.00883 3.13395 D9 -1.16296 0.00013 0.00000 0.00968 0.00968 -1.15328 D10 2.66396 0.00020 0.00000 -0.00216 -0.00217 2.66179 D11 0.75778 0.00017 0.00000 -0.00790 -0.00789 0.74989 D12 -1.57221 -0.00038 0.00000 -0.00678 -0.00678 -1.57899 D13 -1.42409 0.00003 0.00000 -0.00342 -0.00343 -1.42752 D14 2.95292 0.00000 0.00000 -0.00916 -0.00916 2.94375 D15 0.62292 -0.00055 0.00000 -0.00804 -0.00804 0.61488 D16 0.59189 0.00003 0.00000 -0.00266 -0.00267 0.58922 D17 -1.31429 0.00000 0.00000 -0.00840 -0.00840 -1.32269 D18 2.63890 -0.00055 0.00000 -0.00728 -0.00728 2.63162 D19 -2.98819 0.00015 0.00000 0.00212 0.00212 -2.98607 D20 1.14757 0.00042 0.00000 0.00623 0.00622 1.15379 D21 -0.83309 0.00002 0.00000 0.00255 0.00255 -0.83054 D22 -0.26144 0.00010 0.00000 0.00620 0.00619 -0.25525 D23 1.80340 0.00024 0.00000 0.00559 0.00559 1.80899 D24 -2.34372 0.00068 0.00000 0.00839 0.00838 -2.33535 D25 0.67794 -0.00012 0.00000 0.00656 0.00656 0.68450 D26 -1.33383 -0.00004 0.00000 0.00785 0.00786 -1.32597 D27 2.80105 -0.00011 0.00000 0.00473 0.00473 2.80578 D28 -0.99831 0.00001 0.00000 0.00193 0.00193 -0.99638 D29 -3.01008 0.00008 0.00000 0.00323 0.00323 -3.00685 D30 1.12480 0.00002 0.00000 0.00011 0.00011 1.12491 D31 3.07590 0.00005 0.00000 0.00376 0.00376 3.07966 D32 1.06413 0.00013 0.00000 0.00506 0.00506 1.06919 D33 -1.08418 0.00006 0.00000 0.00194 0.00193 -1.08224 D34 -0.84277 0.00032 0.00000 0.00146 0.00145 -0.84132 D35 0.90598 -0.00037 0.00000 0.00037 0.00038 0.90636 D36 3.04176 -0.00011 0.00000 0.00406 0.00406 3.04582 D37 -0.21211 -0.00002 0.00000 -0.00486 -0.00487 -0.21698 D38 1.08405 0.00000 0.00000 0.00061 0.00061 1.08466 D39 -3.10278 0.00001 0.00000 0.00003 0.00003 -3.10275 D40 -1.02001 0.00002 0.00000 0.00082 0.00082 -1.01919 D41 -3.10984 -0.00002 0.00000 -0.00191 -0.00191 -3.11174 D42 -1.01348 -0.00002 0.00000 -0.00249 -0.00249 -1.01597 D43 1.06928 -0.00001 0.00000 -0.00169 -0.00169 1.06760 D44 -1.05011 -0.00005 0.00000 -0.00399 -0.00399 -1.05410 D45 1.04625 -0.00004 0.00000 -0.00457 -0.00457 1.04168 D46 3.12902 -0.00003 0.00000 -0.00377 -0.00377 3.12524 D47 0.61942 0.00027 0.00000 0.00145 0.00144 0.62086 D48 -1.14326 -0.00270 0.00000 -0.44654 -0.44654 -1.58980 Item Value Threshold Converged? Maximum Force 0.004980 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.516806 0.001800 NO RMS Displacement 0.067056 0.001200 NO Predicted change in Energy=-7.985908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702704 -0.428061 -1.598884 2 1 0 1.370346 -1.449150 -1.778930 3 1 0 1.325409 0.211307 -2.396489 4 1 0 2.790891 -0.405446 -1.629386 5 6 0 1.209158 0.084525 -0.266838 6 1 0 1.591837 1.084032 -0.057527 7 6 0 -0.330250 0.123644 -0.073277 8 1 0 -0.091702 -0.017283 1.227791 9 6 0 -1.128238 -1.059336 -0.551695 10 1 0 -0.545606 -1.948409 -0.308736 11 1 0 -1.207434 -1.016388 -1.642461 12 6 0 -2.515356 -1.152364 0.074829 13 1 0 -3.125684 -0.287668 -0.180004 14 1 0 -3.030248 -2.045155 -0.276789 15 1 0 -2.442399 -1.212137 1.161092 16 8 0 1.602113 -0.809140 0.757684 17 8 0 0.926662 -0.355941 1.888995 18 1 0 -0.800218 2.526760 0.950117 19 8 0 -0.987824 1.271670 -0.428964 20 8 0 -0.343866 2.422409 0.106869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088808 0.000000 3 H 1.089641 1.772151 0.000000 4 H 1.088849 1.769077 1.765353 0.000000 5 C 1.510191 2.159760 2.136586 2.144408 0.000000 6 H 2.162058 3.070716 2.510653 2.475281 1.090536 7 C 2.600915 2.876623 2.854156 3.527454 1.552022 8 H 3.373237 3.637059 3.898188 4.077190 1.984066 9 C 3.083723 2.810869 3.322377 4.116864 2.617820 10 H 3.005135 2.466090 3.538896 3.906030 2.685847 11 H 2.969332 2.617414 2.913947 4.044753 2.990696 12 C 4.595428 4.315458 4.766391 5.623032 3.939369 13 H 5.034507 4.911200 4.997400 6.092654 4.351657 14 H 5.173370 4.687950 5.343828 6.197082 4.744280 15 H 5.041242 4.820470 5.373914 5.985386 4.129671 16 O 2.389299 2.626355 3.326663 2.697084 1.415167 17 O 3.573897 3.853003 4.341215 3.982060 2.218430 18 H 4.636054 5.288375 4.591229 5.305444 3.388670 19 O 3.390685 3.845288 3.216609 4.304930 2.502464 20 O 3.901694 4.635054 3.733933 4.564870 2.831473 6 7 8 9 10 6 H 0.000000 7 C 2.148724 0.000000 8 H 2.387309 1.330242 0.000000 9 C 3.498148 1.505028 2.307998 0.000000 10 H 3.718530 2.096478 2.509221 1.090385 0.000000 11 H 3.841835 2.128723 3.237502 1.094481 1.756560 12 C 4.678463 2.534722 2.914074 1.524887 2.158871 13 H 4.914424 2.827546 3.355599 2.173342 3.071064 14 H 5.586014 3.469163 3.874413 2.159873 2.486730 15 H 4.799217 2.787319 2.637784 2.164256 2.510042 16 O 2.061256 2.301002 1.927965 3.038402 2.654784 17 O 2.510962 2.379147 1.260534 3.267162 3.087644 18 H 2.969636 2.653898 2.655419 3.901682 4.655821 19 O 2.613011 1.369993 2.282383 2.338454 3.252525 20 O 2.359072 2.305853 2.696692 3.629255 4.395164 11 12 13 14 15 11 H 0.000000 12 C 2.162922 0.000000 13 H 2.519820 1.088641 0.000000 14 H 2.499214 1.088956 1.762735 0.000000 15 H 3.069750 1.090350 1.766369 1.762664 0.000000 16 O 3.700973 4.187797 4.848016 4.904756 4.084510 17 O 4.178724 3.971520 4.550486 4.816762 3.551548 18 H 4.409216 4.152563 3.821776 5.232661 4.089085 19 O 2.599233 2.909140 2.657811 3.898202 3.288367 20 O 3.953635 4.182749 3.894268 5.227138 4.327257 16 17 18 19 20 16 O 0.000000 17 O 1.393373 0.000000 18 H 4.115392 3.489065 0.000000 19 O 3.527843 3.418670 1.874116 0.000000 20 O 3.827963 3.536869 0.964476 1.423376 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 1.697587 -0.489210 -1.593548 2 1 0 1.361670 -1.514207 -1.742016 3 1 0 1.312538 0.128876 -2.404119 4 1 0 2.785406 -0.469463 -1.636578 5 6 0 1.219531 0.060422 -0.270655 6 1 0 1.606053 1.064549 -0.092898 7 6 0 -0.317591 0.107672 -0.061376 8 1 0 -0.064960 0.001826 1.240360 9 6 0 -1.122645 -1.086422 -0.498568 10 1 0 -0.538766 -1.969625 -0.237842 11 1 0 -1.213772 -1.073082 -1.589167 12 6 0 -2.502927 -1.159748 0.145422 13 1 0 -3.114669 -0.301186 -0.126204 14 1 0 -3.023054 -2.060833 -0.176043 15 1 0 -2.418115 -1.190019 1.232047 16 8 0 1.622338 -0.805709 0.773500 17 8 0 0.960088 -0.320577 1.899359 18 1 0 -0.772509 2.538669 0.901161 19 8 0 -0.977243 1.246798 -0.441026 20 8 0 -0.325627 2.410515 0.056124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6564204 1.3208834 1.1372633 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 513.8573072721 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 = 513.8451352791 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010755 0.001586 -0.004630 Ang= 1.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -497.813630775 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000018306 -0.000085111 0.000036879 2 1 -0.000014575 -0.000019957 -0.000049503 3 1 0.000021968 0.000016028 0.000000389 4 1 0.000004599 -0.000022391 0.000000751 5 6 -0.000094515 0.000264882 -0.000146294 6 1 -0.000187968 -0.000066514 0.000037024 7 6 0.000845159 -0.000632824 0.000377913 8 1 -0.000056330 0.000053775 -0.000228493 9 6 0.000032356 0.000041357 0.000006595 10 1 -0.000003143 -0.000006535 0.000004178 11 1 0.000003501 -0.000009604 -0.000016480 12 6 0.000008547 0.000008550 -0.000034147 13 1 -0.000014563 0.000006174 -0.000011833 14 1 -0.000017501 0.000012802 0.000015199 15 1 0.000008498 -0.000031511 0.000023369 16 8 -0.000001171 -0.000092270 0.000283032 17 8 0.000197923 -0.000201677 -0.000043829 18 1 -0.000051793 0.000066291 -0.000225120 19 8 -0.000519419 0.001306113 0.000081741 20 8 -0.000143267 -0.000607578 -0.000111373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306113 RMS 0.000261108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052233 RMS 0.000138185 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 --- -0.08784 0.00181 0.00197 0.00263 0.00337 Eigenvalues --- 0.00615 0.00973 0.01211 0.02662 0.02804 Eigenvalues --- 0.03333 0.03441 0.03749 0.04298 0.04460 Eigenvalues --- 0.04508 0.04573 0.04948 0.05904 0.07007 Eigenvalues --- 0.07175 0.10212 0.10280 0.11376 0.11570 Eigenvalues --- 0.12103 0.12275 0.13819 0.14728 0.15133 Eigenvalues --- 0.15901 0.16556 0.17352 0.18962 0.20389 Eigenvalues --- 0.23656 0.25518 0.26797 0.27624 0.28175 Eigenvalues --- 0.29687 0.30155 0.31357 0.32007 0.32866 Eigenvalues --- 0.33011 0.33110 0.33236 0.33364 0.33729 Eigenvalues --- 0.33820 0.33972 0.45091 0.48429 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72574 -0.61101 -0.14321 0.10950 -0.08136 R6 D25 A19 A33 D27 1 0.07062 0.07039 -0.06900 -0.06846 0.06756 RFO step: Lambda0=5.453800411D-07 Lambda=-4.10174059D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01604115 RMS(Int)= 0.00049617 Iteration 2 RMS(Cart)= 0.00046479 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00003 0.00000 0.00006 0.00006 2.05761 R2 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05911 R3 2.05763 0.00001 0.00000 0.00005 0.00005 2.05768 R4 2.85385 0.00004 0.00000 0.00007 0.00007 2.85392 R5 2.06081 -0.00012 0.00000 -0.00055 -0.00055 2.06026 R6 2.93290 -0.00017 0.00000 -0.00211 -0.00211 2.93078 R7 2.67428 0.00021 0.00000 0.00149 0.00149 2.67577 R8 2.51379 -0.00010 0.00000 0.00081 0.00080 2.51459 R9 2.84409 -0.00002 0.00000 -0.00005 -0.00005 2.84404 R10 2.58891 0.00105 0.00000 0.00435 0.00435 2.59326 R11 2.38206 0.00016 0.00000 -0.00194 -0.00194 2.38013 R12 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06049 R13 2.06827 0.00002 0.00000 0.00005 0.00005 2.06832 R14 2.88162 0.00001 0.00000 0.00004 0.00004 2.88166 R15 2.05723 0.00002 0.00000 0.00009 0.00009 2.05732 R16 2.05783 -0.00001 0.00000 0.00000 0.00000 2.05783 R17 2.06046 0.00002 0.00000 0.00007 0.00007 2.06054 R18 2.63309 -0.00020 0.00000 0.00018 0.00019 2.63328 R19 1.82260 -0.00017 0.00000 -0.00103 -0.00103 1.82156 R20 2.68979 -0.00065 0.00000 -0.00289 -0.00289 2.68690 A1 1.90026 -0.00002 0.00000 -0.00001 -0.00001 1.90025 A2 1.89643 -0.00002 0.00000 -0.00015 -0.00015 1.89628 A3 1.94379 0.00005 0.00000 0.00057 0.00057 1.94436 A4 1.88952 0.00000 0.00000 -0.00003 -0.00003 1.88949 A5 1.91062 -0.00001 0.00000 0.00008 0.00008 1.91070 A6 1.92226 0.00000 0.00000 -0.00046 -0.00046 1.92180 A7 1.94518 0.00009 0.00000 0.00146 0.00146 1.94664 A8 2.02942 0.00002 0.00000 0.00073 0.00073 2.03015 A9 1.91078 -0.00007 0.00000 -0.00086 -0.00086 1.90992 A10 1.87656 -0.00010 0.00000 -0.00026 -0.00026 1.87630 A11 1.92025 0.00001 0.00000 -0.00026 -0.00026 1.92000 A12 1.77322 0.00005 0.00000 -0.00108 -0.00109 1.77214 A13 1.51220 -0.00003 0.00000 -0.00052 -0.00054 1.51167 A14 2.05607 0.00000 0.00000 -0.00041 -0.00041 2.05566 A15 2.05423 0.00008 0.00000 0.00103 0.00103 2.05526 A16 1.89940 -0.00002 0.00000 -0.00181 -0.00180 1.89759 A17 2.01394 0.00010 0.00000 0.00433 0.00433 2.01827 A18 1.89826 -0.00010 0.00000 -0.00196 -0.00196 1.89630 A19 2.32729 0.00005 0.00000 -0.00032 -0.00035 2.32694 A20 1.86164 0.00000 0.00000 0.00001 0.00001 1.86164 A21 1.90109 0.00000 0.00000 -0.00011 -0.00011 1.90098 A22 1.98194 0.00001 0.00000 0.00018 0.00018 1.98212 A23 1.86787 0.00000 0.00000 0.00012 0.00012 1.86799 A24 1.92279 0.00000 0.00000 -0.00015 -0.00015 1.92264 A25 1.92415 0.00000 0.00000 -0.00005 -0.00005 1.92409 A26 1.94480 0.00000 0.00000 0.00021 0.00021 1.94501 A27 1.92566 0.00003 0.00000 0.00021 0.00021 1.92587 A28 1.93029 -0.00001 0.00000 -0.00016 -0.00016 1.93014 A29 1.88655 -0.00002 0.00000 -0.00033 -0.00033 1.88622 A30 1.89048 0.00001 0.00000 0.00027 0.00027 1.89075 A31 1.88428 -0.00002 0.00000 -0.00022 -0.00022 1.88406 A32 1.82120 -0.00002 0.00000 0.00001 0.00000 1.82121 A33 1.62395 -0.00002 0.00000 0.00108 0.00106 1.62501 A34 1.94183 -0.00003 0.00000 -0.00121 -0.00121 1.94062 A35 1.77475 -0.00004 0.00000 -0.00232 -0.00232 1.77243 D1 3.08043 0.00004 0.00000 0.00845 0.00845 3.08888 D2 -1.04397 0.00000 0.00000 0.00993 0.00993 -1.03404 D3 0.95199 0.00002 0.00000 0.00840 0.00840 0.96039 D4 -1.10044 0.00004 0.00000 0.00885 0.00885 -1.09159 D5 1.05834 0.00000 0.00000 0.01033 0.01033 1.06868 D6 3.05430 0.00002 0.00000 0.00880 0.00880 3.06310 D7 0.97516 0.00003 0.00000 0.00858 0.00858 0.98374 D8 3.13395 -0.00001 0.00000 0.01006 0.01006 -3.13918 D9 -1.15328 0.00001 0.00000 0.00853 0.00853 -1.14475 D10 2.66179 -0.00009 0.00000 0.00432 0.00432 2.66611 D11 0.74989 -0.00005 0.00000 0.00671 0.00671 0.75660 D12 -1.57899 0.00002 0.00000 0.00920 0.00920 -1.56979 D13 -1.42752 -0.00003 0.00000 0.00661 0.00661 -1.42092 D14 2.94375 0.00001 0.00000 0.00899 0.00899 2.95275 D15 0.61488 0.00008 0.00000 0.01149 0.01149 0.62637 D16 0.58922 -0.00004 0.00000 0.00574 0.00573 0.59495 D17 -1.32269 0.00000 0.00000 0.00813 0.00812 -1.31457 D18 2.63162 0.00007 0.00000 0.01062 0.01062 2.64224 D19 -2.98607 0.00000 0.00000 -0.00043 -0.00043 -2.98650 D20 1.15379 -0.00008 0.00000 -0.00151 -0.00151 1.15228 D21 -0.83054 0.00001 0.00000 -0.00060 -0.00059 -0.83114 D22 -0.25525 -0.00002 0.00000 -0.01349 -0.01349 -0.26874 D23 1.80899 -0.00003 0.00000 -0.01432 -0.01432 1.79468 D24 -2.33535 -0.00011 0.00000 -0.01523 -0.01524 -2.35058 D25 0.68450 -0.00001 0.00000 0.00057 0.00056 0.68506 D26 -1.32597 -0.00001 0.00000 0.00047 0.00047 -1.32551 D27 2.80578 -0.00001 0.00000 0.00050 0.00049 2.80627 D28 -0.99638 0.00003 0.00000 0.00238 0.00239 -0.99399 D29 -3.00685 0.00003 0.00000 0.00229 0.00230 -3.00455 D30 1.12491 0.00003 0.00000 0.00231 0.00232 1.12723 D31 3.07966 -0.00001 0.00000 -0.00050 -0.00050 3.07915 D32 1.06919 0.00000 0.00000 -0.00060 -0.00060 1.06859 D33 -1.08224 0.00000 0.00000 -0.00057 -0.00057 -1.08282 D34 -0.84132 0.00003 0.00000 0.01110 0.01110 -0.83022 D35 0.90636 0.00010 0.00000 0.01371 0.01370 0.92007 D36 3.04582 0.00006 0.00000 0.01287 0.01286 3.05868 D37 -0.21698 0.00000 0.00000 0.01321 0.01321 -0.20377 D38 1.08466 0.00000 0.00000 -0.00130 -0.00130 1.08336 D39 -3.10275 -0.00001 0.00000 -0.00144 -0.00144 -3.10419 D40 -1.01919 -0.00001 0.00000 -0.00168 -0.00168 -1.02086 D41 -3.11174 0.00000 0.00000 -0.00128 -0.00128 -3.11302 D42 -1.01597 0.00000 0.00000 -0.00141 -0.00141 -1.01738 D43 1.06760 -0.00001 0.00000 -0.00165 -0.00165 1.06594 D44 -1.05410 0.00000 0.00000 -0.00125 -0.00125 -1.05535 D45 1.04168 0.00000 0.00000 -0.00139 -0.00139 1.04029 D46 3.12524 -0.00001 0.00000 -0.00163 -0.00163 3.12362 D47 0.62086 -0.00007 0.00000 -0.00520 -0.00520 0.61566 D48 -1.58980 -0.00031 0.00000 -0.08023 -0.08023 -1.67003 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.087288 0.001800 NO RMS Displacement 0.016148 0.001200 NO Predicted change in Energy=-2.042675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702527 -0.421781 -1.600082 2 1 0 1.360344 -1.437149 -1.793750 3 1 0 1.334678 0.231099 -2.391118 4 1 0 2.791017 -0.410149 -1.626700 5 6 0 1.210389 0.080129 -0.263415 6 1 0 1.595155 1.076268 -0.043651 7 6 0 -0.327618 0.120537 -0.067946 8 1 0 -0.086908 -0.026419 1.232490 9 6 0 -1.126999 -1.060871 -0.547842 10 1 0 -0.545042 -1.950879 -0.306795 11 1 0 -1.206899 -1.015836 -1.638497 12 6 0 -2.513819 -1.153977 0.079380 13 1 0 -3.123398 -0.287779 -0.172326 14 1 0 -3.030353 -2.044913 -0.274526 15 1 0 -2.439996 -1.217476 1.165412 16 8 0 1.601277 -0.825251 0.752667 17 8 0 0.927934 -0.380888 1.888850 18 1 0 -0.831221 2.572951 0.910044 19 8 0 -0.987092 1.270251 -0.423538 20 8 0 -0.333682 2.420000 0.098738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088839 0.000000 3 H 1.089635 1.772163 0.000000 4 H 1.088878 1.769028 1.765349 0.000000 5 C 1.510229 2.160219 2.136671 2.144133 0.000000 6 H 2.162904 3.071685 2.508538 2.479025 1.090245 7 C 2.600584 2.872978 2.858772 3.526645 1.550905 8 H 3.373699 3.639069 3.900994 4.074882 1.982942 9 C 3.085752 2.807267 3.335672 4.115608 2.616517 10 H 3.010365 2.470921 3.555106 3.904521 2.684848 11 H 2.969703 2.606213 2.929317 4.043554 2.989193 12 C 4.597204 4.312534 4.778360 5.621858 3.938306 13 H 5.034480 4.904489 5.006666 6.091837 4.350329 14 H 5.176080 4.685684 5.358515 6.195900 4.743397 15 H 5.043965 4.821565 5.384741 5.984243 4.129241 16 O 2.389239 2.629963 3.327211 2.692430 1.415955 17 O 3.574117 3.855413 4.342591 3.978823 2.219135 18 H 4.657148 5.309836 4.590540 5.334282 3.429189 19 O 3.388403 3.836398 3.215870 4.306443 2.504187 20 O 3.886882 4.618315 3.711346 4.555285 2.826713 6 7 8 9 10 6 H 0.000000 7 C 2.147340 0.000000 8 H 2.381971 1.330665 0.000000 9 C 3.497384 1.505004 2.306829 0.000000 10 H 3.716625 2.096446 2.506558 1.090364 0.000000 11 H 3.843428 2.128641 3.236649 1.094505 1.756642 12 C 4.676837 2.534871 2.913924 1.524909 2.158766 13 H 4.913444 2.827367 3.355904 2.173543 3.071141 14 H 5.584836 3.469384 3.874182 2.160045 2.487298 15 H 4.796409 2.788116 2.638208 2.164192 2.509209 16 O 2.061536 2.299686 1.928297 3.031556 2.645030 17 O 2.510587 2.378421 1.259508 3.259232 3.074962 18 H 3.006143 2.687826 2.722994 3.926522 4.693360 19 O 2.617240 1.372295 2.287818 2.338622 3.253416 20 O 2.355059 2.305504 2.707630 3.628206 4.394737 11 12 13 14 15 11 H 0.000000 12 C 2.162921 0.000000 13 H 2.520455 1.088688 0.000000 14 H 2.498880 1.088955 1.762562 0.000000 15 H 3.069706 1.090389 1.766612 1.762554 0.000000 16 O 3.693216 4.182750 4.844280 4.898438 4.081187 17 O 4.171673 3.964532 4.546472 4.808036 3.544883 18 H 4.417645 4.172665 3.822221 5.250148 4.125615 19 O 2.598198 2.908729 2.656006 3.897105 3.290057 20 O 3.947843 4.186489 3.897186 5.229418 4.336541 16 17 18 19 20 16 O 0.000000 17 O 1.393471 0.000000 18 H 4.182056 3.574612 0.000000 19 O 3.531889 3.426474 1.870766 0.000000 20 O 3.834494 3.555440 0.963928 1.421844 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 1.701490 -0.433191 -1.602279 2 1 0 1.360262 -1.450095 -1.789470 3 1 0 1.325159 0.215991 -2.392368 4 1 0 2.789677 -0.418887 -1.638329 5 6 0 1.219604 0.072122 -0.263162 6 1 0 1.603689 1.069995 -0.050177 7 6 0 -0.316759 0.109305 -0.054570 8 1 0 -0.064471 -0.032506 1.244242 9 6 0 -1.117208 -1.075796 -0.523455 10 1 0 -0.530909 -1.963477 -0.284358 11 1 0 -1.206622 -1.034766 -1.613530 12 6 0 -2.498327 -1.170239 0.116029 13 1 0 -3.112277 -0.306475 -0.133407 14 1 0 -3.015599 -2.063713 -0.230319 15 1 0 -2.414981 -1.229764 1.201597 16 8 0 1.621562 -0.828715 0.752639 17 8 0 0.956898 -0.382105 1.893044 18 1 0 -0.818216 2.563824 0.919229 19 8 0 -0.982227 1.256092 -0.408438 20 8 0 -0.327297 2.409312 0.104194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6543124 1.3230759 1.1355614 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 513.7860410449 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 = 513.7739037640 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.012926 0.000796 -0.001209 Ang= -1.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.813649695 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000000556 0.000029319 -0.000014168 2 1 -0.000004639 0.000009977 0.000018360 3 1 -0.000006349 0.000001686 -0.000004767 4 1 -0.000002157 0.000003296 -0.000001603 5 6 0.000072614 -0.000130473 0.000125953 6 1 0.000075778 0.000018976 -0.000026677 7 6 -0.000305818 0.000239460 -0.000169570 8 1 0.000032075 -0.000003269 0.000094829 9 6 -0.000015916 -0.000001864 -0.000002963 10 1 0.000002494 -0.000000165 -0.000001756 11 1 -0.000001636 0.000001257 0.000004156 12 6 -0.000002147 -0.000001049 0.000017925 13 1 0.000003478 -0.000002166 0.000004300 14 1 0.000004681 -0.000006300 -0.000006124 15 1 -0.000001903 0.000007519 -0.000004590 16 8 -0.000001638 0.000053488 -0.000149273 17 8 -0.000105264 0.000101015 -0.000067758 18 1 -0.000041192 0.000025531 0.000037368 19 8 0.000155752 -0.000588203 0.000036385 20 8 0.000141231 0.000241965 0.000109972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588203 RMS 0.000112100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436954 RMS 0.000061218 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 --- -0.08837 0.00180 0.00196 0.00261 0.00302 Eigenvalues --- 0.00586 0.00984 0.01216 0.02663 0.02804 Eigenvalues --- 0.03333 0.03443 0.03749 0.04298 0.04459 Eigenvalues --- 0.04509 0.04573 0.04947 0.05904 0.07009 Eigenvalues --- 0.07174 0.10212 0.10280 0.11378 0.11577 Eigenvalues --- 0.12103 0.12278 0.13818 0.14729 0.15138 Eigenvalues --- 0.15901 0.16555 0.17353 0.18968 0.20389 Eigenvalues --- 0.23647 0.25524 0.26805 0.27640 0.28176 Eigenvalues --- 0.29682 0.30157 0.31394 0.32020 0.32866 Eigenvalues --- 0.33011 0.33110 0.33235 0.33364 0.33729 Eigenvalues --- 0.33821 0.33981 0.45124 0.48425 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72562 -0.61069 -0.14403 0.10929 -0.08176 D25 R6 A33 A19 D27 1 0.07028 0.06968 -0.06909 -0.06839 0.06748 RFO step: Lambda0=9.302498403D-08 Lambda=-2.61114122D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219442 RMS(Int)= 0.00001370 Iteration 2 RMS(Cart)= 0.00001228 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 2.05761 -0.00001 0.00000 -0.00002 -0.00002 2.05759 R2 2.05911 0.00000 0.00000 0.00001 0.00001 2.05912 R3 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 R4 2.85392 -0.00002 0.00000 -0.00001 -0.00001 2.85391 R5 2.06026 0.00004 0.00000 0.00018 0.00018 2.06044 R6 2.93078 0.00008 0.00000 0.00069 0.00069 2.93148 R7 2.67577 -0.00015 0.00000 -0.00077 -0.00077 2.67500 R8 2.51459 -0.00001 0.00000 -0.00076 -0.00076 2.51384 R9 2.84404 0.00001 0.00000 0.00010 0.00010 2.84414 R10 2.59326 -0.00044 0.00000 -0.00145 -0.00145 2.59181 R11 2.38013 -0.00011 0.00000 0.00045 0.00045 2.38057 R12 2.06049 0.00000 0.00000 0.00001 0.00001 2.06049 R13 2.06832 0.00000 0.00000 -0.00001 -0.00001 2.06830 R14 2.88166 0.00000 0.00000 -0.00002 -0.00002 2.88164 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05783 0.00001 0.00000 0.00002 0.00002 2.05784 R17 2.06054 -0.00001 0.00000 -0.00003 -0.00003 2.06051 R18 2.63328 0.00006 0.00000 -0.00004 -0.00004 2.63324 R19 1.82156 0.00006 0.00000 0.00004 0.00004 1.82160 R20 2.68690 0.00032 0.00000 0.00165 0.00165 2.68855 A1 1.90025 0.00001 0.00000 0.00004 0.00004 1.90029 A2 1.89628 0.00001 0.00000 0.00001 0.00001 1.89629 A3 1.94436 -0.00003 0.00000 -0.00014 -0.00014 1.94422 A4 1.88949 0.00000 0.00000 0.00004 0.00004 1.88952 A5 1.91070 0.00001 0.00000 -0.00001 -0.00001 1.91069 A6 1.92180 0.00000 0.00000 0.00007 0.00007 1.92187 A7 1.94664 -0.00004 0.00000 -0.00037 -0.00037 1.94626 A8 2.03015 -0.00002 0.00000 -0.00020 -0.00020 2.02995 A9 1.90992 0.00002 0.00000 0.00032 0.00032 1.91024 A10 1.87630 0.00005 0.00000 0.00025 0.00025 1.87655 A11 1.92000 0.00000 0.00000 0.00011 0.00011 1.92011 A12 1.77214 -0.00001 0.00000 -0.00006 -0.00006 1.77207 A13 1.51167 0.00001 0.00000 -0.00001 -0.00001 1.51166 A14 2.05566 -0.00002 0.00000 -0.00024 -0.00024 2.05542 A15 2.05526 0.00000 0.00000 -0.00025 -0.00025 2.05501 A16 1.89759 0.00003 0.00000 0.00074 0.00074 1.89833 A17 2.01827 -0.00005 0.00000 -0.00054 -0.00054 2.01774 A18 1.89630 0.00003 0.00000 0.00028 0.00028 1.89659 A19 2.32694 -0.00005 0.00000 -0.00031 -0.00031 2.32663 A20 1.86164 -0.00001 0.00000 -0.00006 -0.00006 1.86158 A21 1.90098 0.00000 0.00000 0.00013 0.00013 1.90112 A22 1.98212 0.00001 0.00000 -0.00004 -0.00004 1.98208 A23 1.86799 0.00000 0.00000 -0.00004 -0.00004 1.86795 A24 1.92264 0.00000 0.00000 0.00003 0.00003 1.92267 A25 1.92409 0.00000 0.00000 -0.00002 -0.00002 1.92407 A26 1.94501 0.00000 0.00000 -0.00003 -0.00003 1.94498 A27 1.92587 -0.00001 0.00000 -0.00008 -0.00008 1.92579 A28 1.93014 0.00001 0.00000 0.00006 0.00006 1.93020 A29 1.88622 0.00001 0.00000 -0.00001 -0.00001 1.88622 A30 1.89075 0.00000 0.00000 -0.00002 -0.00002 1.89073 A31 1.88406 0.00001 0.00000 0.00008 0.00008 1.88414 A32 1.82121 -0.00003 0.00000 -0.00026 -0.00026 1.82094 A33 1.62501 0.00005 0.00000 0.00016 0.00016 1.62517 A34 1.94062 0.00008 0.00000 -0.00032 -0.00032 1.94030 A35 1.77243 0.00001 0.00000 -0.00092 -0.00092 1.77151 D1 3.08888 -0.00001 0.00000 0.00008 0.00008 3.08896 D2 -1.03404 0.00001 0.00000 -0.00005 -0.00005 -1.03409 D3 0.96039 0.00000 0.00000 -0.00003 -0.00003 0.96036 D4 -1.09159 -0.00001 0.00000 0.00003 0.00003 -1.09156 D5 1.06868 0.00001 0.00000 -0.00010 -0.00010 1.06857 D6 3.06310 -0.00001 0.00000 -0.00008 -0.00008 3.06302 D7 0.98374 -0.00001 0.00000 0.00011 0.00011 0.98385 D8 -3.13918 0.00001 0.00000 -0.00002 -0.00002 -3.13920 D9 -1.14475 0.00000 0.00000 0.00000 0.00000 -1.14475 D10 2.66611 0.00004 0.00000 0.00061 0.00061 2.66672 D11 0.75660 0.00001 0.00000 -0.00020 -0.00020 0.75640 D12 -1.56979 -0.00001 0.00000 -0.00007 -0.00007 -1.56985 D13 -1.42092 0.00002 0.00000 0.00017 0.00017 -1.42075 D14 2.95275 -0.00001 0.00000 -0.00064 -0.00064 2.95211 D15 0.62637 -0.00003 0.00000 -0.00051 -0.00051 0.62586 D16 0.59495 0.00003 0.00000 0.00036 0.00036 0.59531 D17 -1.31457 0.00000 0.00000 -0.00045 -0.00045 -1.31502 D18 2.64224 -0.00002 0.00000 -0.00032 -0.00032 2.64192 D19 -2.98650 0.00001 0.00000 -0.00030 -0.00030 -2.98680 D20 1.15228 0.00004 0.00000 -0.00012 -0.00012 1.15216 D21 -0.83114 -0.00001 0.00000 -0.00042 -0.00042 -0.83155 D22 -0.26874 0.00002 0.00000 0.00021 0.00021 -0.26852 D23 1.79468 0.00000 0.00000 0.00004 0.00004 1.79471 D24 -2.35058 0.00003 0.00000 0.00061 0.00061 -2.34997 D25 0.68506 0.00000 0.00000 -0.00024 -0.00024 0.68482 D26 -1.32551 0.00000 0.00000 -0.00023 -0.00023 -1.32573 D27 2.80627 0.00000 0.00000 -0.00027 -0.00027 2.80600 D28 -0.99399 -0.00002 0.00000 -0.00055 -0.00055 -0.99454 D29 -3.00455 -0.00001 0.00000 -0.00054 -0.00054 -3.00509 D30 1.12723 -0.00002 0.00000 -0.00059 -0.00059 1.12664 D31 3.07915 0.00001 0.00000 -0.00057 -0.00057 3.07858 D32 1.06859 0.00001 0.00000 -0.00056 -0.00056 1.06803 D33 -1.08282 0.00001 0.00000 -0.00060 -0.00060 -1.08342 D34 -0.83022 -0.00004 0.00000 -0.00410 -0.00410 -0.83432 D35 0.92007 -0.00006 0.00000 -0.00459 -0.00459 0.91548 D36 3.05868 -0.00004 0.00000 -0.00378 -0.00378 3.05490 D37 -0.20377 -0.00001 0.00000 -0.00040 -0.00040 -0.20417 D38 1.08336 0.00000 0.00000 0.00051 0.00051 1.08387 D39 -3.10419 0.00000 0.00000 0.00043 0.00043 -3.10376 D40 -1.02086 0.00000 0.00000 0.00052 0.00052 -1.02035 D41 -3.11302 0.00000 0.00000 0.00043 0.00043 -3.11259 D42 -1.01738 0.00000 0.00000 0.00035 0.00035 -1.01703 D43 1.06594 0.00000 0.00000 0.00043 0.00043 1.06637 D44 -1.05535 0.00000 0.00000 0.00038 0.00038 -1.05496 D45 1.04029 0.00000 0.00000 0.00030 0.00030 1.04060 D46 3.12362 0.00000 0.00000 0.00039 0.00039 3.12401 D47 0.61566 0.00005 0.00000 0.00059 0.00059 0.61625 D48 -1.67003 -0.00004 0.00000 -0.01011 -0.01011 -1.68014 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.016928 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-1.259058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702730 -0.422838 -1.600439 2 1 0 1.359879 -1.438021 -1.793841 3 1 0 1.334928 0.230197 -2.391375 4 1 0 2.791217 -0.411839 -1.627460 5 6 0 1.211285 0.079359 -0.263630 6 1 0 1.596816 1.075419 -0.044383 7 6 0 -0.327043 0.120553 -0.067942 8 1 0 -0.086294 -0.025679 1.232159 9 6 0 -1.126821 -1.060539 -0.548114 10 1 0 -0.544980 -1.950734 -0.307461 11 1 0 -1.206985 -1.015235 -1.638733 12 6 0 -2.513507 -1.153507 0.079403 13 1 0 -3.123071 -0.287296 -0.172296 14 1 0 -3.030124 -2.044444 -0.274405 15 1 0 -2.439530 -1.216880 1.165418 16 8 0 1.601671 -0.825702 0.752362 17 8 0 0.928935 -0.380110 1.888395 18 1 0 -0.840179 2.575562 0.908987 19 8 0 -0.985299 1.270127 -0.423285 20 8 0 -0.333335 2.419474 0.104037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088828 0.000000 3 H 1.089639 1.772179 0.000000 4 H 1.088878 1.769028 1.765376 0.000000 5 C 1.510225 2.160108 2.136666 2.144177 0.000000 6 H 2.162707 3.071501 2.508258 2.478843 1.090339 7 C 2.600731 2.872906 2.858761 3.526909 1.551272 8 H 3.373716 3.639066 3.900685 4.075122 1.982960 9 C 3.085515 2.806778 3.335239 4.115437 2.616684 10 H 3.009727 2.469957 3.554323 3.903948 2.684709 11 H 2.969654 2.606070 2.928975 4.043493 2.989494 12 C 4.596998 4.311972 4.778057 5.621703 3.938489 13 H 5.034513 4.904123 5.006582 6.091947 4.350795 14 H 5.175700 4.684929 5.358099 6.195496 4.743438 15 H 5.043687 4.820957 5.384361 5.984060 4.129269 16 O 2.389181 2.629932 3.327034 2.692555 1.415548 17 O 3.573870 3.855353 4.342089 3.978736 2.218568 18 H 4.664120 5.315485 4.596109 5.342768 3.437232 19 O 3.387820 3.835668 3.215321 4.305940 2.503677 20 O 3.889671 4.620518 3.715255 4.558206 2.827927 6 7 8 9 10 6 H 0.000000 7 C 2.147920 0.000000 8 H 2.382192 1.330266 0.000000 9 C 3.497751 1.505054 2.307164 0.000000 10 H 3.716732 2.096448 2.507321 1.090366 0.000000 11 H 3.843708 2.128779 3.236850 1.094499 1.756614 12 C 4.677412 2.534869 2.914139 1.524900 2.158780 13 H 4.914335 2.827544 3.356033 2.173514 3.071132 14 H 5.585251 3.469363 3.874440 2.159988 2.487129 15 H 4.796910 2.787921 2.638396 2.164218 2.509429 16 O 2.061331 2.299616 1.928593 3.031675 2.645190 17 O 2.510032 2.378108 1.259744 3.259707 3.075885 18 H 3.016337 2.691611 2.727497 3.927664 4.696195 19 O 2.617021 1.371528 2.286442 2.338293 3.252881 20 O 2.356692 2.305354 2.704157 3.628418 4.394638 11 12 13 14 15 11 H 0.000000 12 C 2.162894 0.000000 13 H 2.520262 1.088689 0.000000 14 H 2.498899 1.088964 1.762566 0.000000 15 H 3.069705 1.090375 1.766589 1.762599 0.000000 16 O 3.693482 4.182705 4.844385 4.898276 4.081047 17 O 4.172070 3.964971 4.546847 4.808519 3.545340 18 H 4.418060 4.170634 3.817948 5.247927 4.123870 19 O 2.597949 2.908971 2.656808 3.897416 3.289980 20 O 3.949398 4.185684 3.896869 5.229002 4.334243 16 17 18 19 20 16 O 0.000000 17 O 1.393449 0.000000 18 H 4.189960 3.581201 0.000000 19 O 3.530872 3.425118 1.870874 0.000000 20 O 3.833503 3.551751 0.963950 1.422717 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 1.702193 -0.439334 -1.600568 2 1 0 1.361324 -1.457157 -1.783301 3 1 0 1.325585 0.206296 -2.393437 4 1 0 2.790375 -0.424791 -1.636685 5 6 0 1.220037 0.071485 -0.263643 6 1 0 1.603865 1.070532 -0.055273 7 6 0 -0.316759 0.108886 -0.055547 8 1 0 -0.064776 -0.026461 1.243604 9 6 0 -1.116320 -1.078632 -0.519972 10 1 0 -0.529391 -1.964929 -0.277295 11 1 0 -1.205641 -1.042037 -1.610206 12 6 0 -2.497445 -1.171526 0.119703 13 1 0 -3.112103 -0.309393 -0.133604 14 1 0 -3.013832 -2.066948 -0.222944 15 1 0 -2.414285 -1.226248 1.205525 16 8 0 1.621971 -0.824345 0.756021 17 8 0 0.957073 -0.372306 1.894120 18 1 0 -0.830431 2.569590 0.906662 19 8 0 -0.981957 1.253403 -0.414270 20 8 0 -0.329703 2.409033 0.098768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6545579 1.3228812 1.1357891 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 513.7925199444 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 = 513.7803859040 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001888 0.000111 -0.000403 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.813650617 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000000000 0.000000156 -0.000001728 2 1 0.000003197 -0.000001103 -0.000001775 3 1 -0.000004741 -0.000001726 -0.000001138 4 1 -0.000001113 0.000004184 -0.000004315 5 6 -0.000018499 0.000013608 -0.000033737 6 1 0.000002366 0.000000515 -0.000000052 7 6 0.000016682 -0.000006665 0.000004153 8 1 -0.000004048 -0.000025380 -0.000004619 9 6 -0.000000909 0.000003506 -0.000003557 10 1 -0.000000622 0.000001022 0.000000127 11 1 -0.000000939 -0.000000365 0.000000518 12 6 0.000000710 -0.000001602 0.000001343 13 1 0.000000064 0.000000515 0.000003258 14 1 -0.000000016 0.000000526 0.000002245 15 1 0.000001295 0.000000182 0.000001502 16 8 0.000001099 -0.000004517 0.000021784 17 8 0.000016814 -0.000003117 0.000024685 18 1 0.000001549 -0.000003917 -0.000005183 19 8 0.000020735 0.000106172 0.000029320 20 8 -0.000033622 -0.000081994 -0.000032830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106172 RMS 0.000020722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099374 RMS 0.000011770 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 --- -0.08850 0.00164 0.00194 0.00248 0.00288 Eigenvalues --- 0.00469 0.01001 0.01216 0.02671 0.02806 Eigenvalues --- 0.03333 0.03445 0.03750 0.04298 0.04459 Eigenvalues --- 0.04509 0.04573 0.04947 0.05905 0.07011 Eigenvalues --- 0.07174 0.10211 0.10280 0.11389 0.11587 Eigenvalues --- 0.12104 0.12282 0.13819 0.14739 0.15147 Eigenvalues --- 0.15901 0.16574 0.17444 0.18971 0.20389 Eigenvalues --- 0.23678 0.25544 0.26808 0.27675 0.28179 Eigenvalues --- 0.29704 0.30163 0.31551 0.32056 0.32866 Eigenvalues --- 0.33012 0.33111 0.33235 0.33364 0.33730 Eigenvalues --- 0.33821 0.33981 0.45148 0.48427 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72558 -0.61061 -0.14387 0.10942 -0.08246 D25 R6 A33 A19 D27 1 0.07046 0.06966 -0.06924 -0.06827 0.06763 RFO step: Lambda0=1.011817435D-10 Lambda=-1.43473092D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070355 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00000 0.00000 0.00001 0.00001 2.05759 R2 2.05912 0.00000 0.00000 0.00001 0.00001 2.05913 R3 2.05768 0.00000 0.00000 -0.00001 -0.00001 2.05768 R4 2.85391 0.00000 0.00000 0.00001 0.00001 2.85392 R5 2.06044 0.00000 0.00000 -0.00001 -0.00001 2.06043 R6 2.93148 -0.00001 0.00000 -0.00009 -0.00009 2.93139 R7 2.67500 0.00003 0.00000 0.00016 0.00016 2.67516 R8 2.51384 0.00002 0.00000 0.00011 0.00011 2.51395 R9 2.84414 0.00000 0.00000 -0.00003 -0.00003 2.84411 R10 2.59181 0.00003 0.00000 0.00020 0.00020 2.59201 R11 2.38057 0.00002 0.00000 0.00001 0.00001 2.38058 R12 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.06830 0.00000 0.00000 0.00000 0.00000 2.06831 R14 2.88164 0.00000 0.00000 0.00001 0.00001 2.88165 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R16 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R17 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R18 2.63324 0.00000 0.00000 0.00001 0.00001 2.63325 R19 1.82160 -0.00001 0.00000 -0.00004 -0.00004 1.82156 R20 2.68855 -0.00010 0.00000 -0.00048 -0.00048 2.68807 A1 1.90029 0.00000 0.00000 -0.00002 -0.00002 1.90027 A2 1.89629 0.00000 0.00000 0.00001 0.00001 1.89630 A3 1.94422 0.00000 0.00000 -0.00004 -0.00004 1.94417 A4 1.88952 0.00000 0.00000 -0.00001 -0.00001 1.88951 A5 1.91069 0.00000 0.00000 0.00001 0.00001 1.91070 A6 1.92187 0.00000 0.00000 0.00005 0.00005 1.92192 A7 1.94626 0.00000 0.00000 0.00001 0.00001 1.94628 A8 2.02995 0.00001 0.00000 0.00002 0.00002 2.02997 A9 1.91024 0.00000 0.00000 -0.00005 -0.00005 1.91020 A10 1.87655 0.00000 0.00000 -0.00002 -0.00002 1.87654 A11 1.92011 0.00000 0.00000 -0.00005 -0.00005 1.92005 A12 1.77207 0.00000 0.00000 0.00008 0.00008 1.77216 A13 1.51166 0.00000 0.00000 0.00008 0.00008 1.51174 A14 2.05542 0.00001 0.00000 0.00008 0.00008 2.05550 A15 2.05501 -0.00001 0.00000 -0.00014 -0.00014 2.05487 A16 1.89833 -0.00001 0.00000 0.00004 0.00004 1.89837 A17 2.01774 0.00001 0.00000 0.00001 0.00001 2.01775 A18 1.89659 0.00000 0.00000 -0.00003 -0.00003 1.89656 A19 2.32663 0.00001 0.00000 0.00009 0.00009 2.32672 A20 1.86158 0.00000 0.00000 0.00000 0.00000 1.86158 A21 1.90112 0.00000 0.00000 0.00002 0.00002 1.90114 A22 1.98208 0.00000 0.00000 -0.00001 -0.00001 1.98207 A23 1.86795 0.00000 0.00000 -0.00002 -0.00002 1.86794 A24 1.92267 0.00000 0.00000 -0.00001 -0.00001 1.92265 A25 1.92407 0.00000 0.00000 0.00001 0.00001 1.92409 A26 1.94498 0.00000 0.00000 0.00000 0.00000 1.94498 A27 1.92579 0.00000 0.00000 0.00002 0.00002 1.92581 A28 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A29 1.88622 0.00000 0.00000 0.00000 0.00000 1.88622 A30 1.89073 0.00000 0.00000 -0.00002 -0.00002 1.89071 A31 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A32 1.82094 0.00001 0.00000 0.00007 0.00007 1.82101 A33 1.62517 -0.00001 0.00000 -0.00009 -0.00009 1.62508 A34 1.94030 -0.00002 0.00000 -0.00004 -0.00004 1.94026 A35 1.77151 -0.00001 0.00000 0.00000 0.00000 1.77152 D1 3.08896 0.00000 0.00000 -0.00160 -0.00160 3.08736 D2 -1.03409 0.00000 0.00000 -0.00159 -0.00159 -1.03568 D3 0.96036 0.00000 0.00000 -0.00151 -0.00151 0.95885 D4 -1.09156 0.00000 0.00000 -0.00164 -0.00164 -1.09320 D5 1.06857 0.00000 0.00000 -0.00164 -0.00164 1.06694 D6 3.06302 0.00000 0.00000 -0.00155 -0.00155 3.06147 D7 0.98385 0.00000 0.00000 -0.00162 -0.00162 0.98223 D8 -3.13920 0.00000 0.00000 -0.00162 -0.00162 -3.14081 D9 -1.14475 0.00000 0.00000 -0.00153 -0.00153 -1.14628 D10 2.66672 -0.00001 0.00000 -0.00048 -0.00048 2.66624 D11 0.75640 0.00000 0.00000 -0.00058 -0.00058 0.75581 D12 -1.56985 0.00000 0.00000 -0.00045 -0.00045 -1.57030 D13 -1.42075 -0.00001 0.00000 -0.00046 -0.00046 -1.42121 D14 2.95211 0.00000 0.00000 -0.00056 -0.00056 2.95155 D15 0.62586 0.00000 0.00000 -0.00043 -0.00043 0.62543 D16 0.59531 -0.00001 0.00000 -0.00049 -0.00049 0.59482 D17 -1.31502 0.00000 0.00000 -0.00059 -0.00059 -1.31561 D18 2.64192 0.00000 0.00000 -0.00046 -0.00046 2.64146 D19 -2.98680 0.00000 0.00000 0.00016 0.00016 -2.98664 D20 1.15216 0.00000 0.00000 0.00021 0.00021 1.15237 D21 -0.83155 0.00000 0.00000 0.00021 0.00021 -0.83135 D22 -0.26852 0.00000 0.00000 0.00082 0.00082 -0.26771 D23 1.79471 0.00001 0.00000 0.00093 0.00093 1.79565 D24 -2.34997 0.00001 0.00000 0.00093 0.00093 -2.34904 D25 0.68482 0.00000 0.00000 0.00025 0.00025 0.68507 D26 -1.32573 0.00000 0.00000 0.00026 0.00026 -1.32548 D27 2.80600 0.00000 0.00000 0.00023 0.00023 2.80623 D28 -0.99454 0.00000 0.00000 0.00010 0.00010 -0.99444 D29 -3.00509 0.00000 0.00000 0.00011 0.00011 -3.00499 D30 1.12664 0.00000 0.00000 0.00008 0.00008 1.12672 D31 3.07858 0.00000 0.00000 0.00007 0.00007 3.07866 D32 1.06803 0.00000 0.00000 0.00008 0.00008 1.06811 D33 -1.08342 0.00000 0.00000 0.00005 0.00005 -1.08337 D34 -0.83432 0.00001 0.00000 0.00028 0.00028 -0.83403 D35 0.91548 0.00001 0.00000 0.00031 0.00031 0.91579 D36 3.05490 0.00000 0.00000 0.00035 0.00035 3.05525 D37 -0.20417 0.00000 0.00000 -0.00073 -0.00073 -0.20490 D38 1.08387 0.00000 0.00000 0.00024 0.00024 1.08411 D39 -3.10376 0.00000 0.00000 0.00026 0.00026 -3.10350 D40 -1.02035 0.00000 0.00000 0.00027 0.00027 -1.02008 D41 -3.11259 0.00000 0.00000 0.00023 0.00023 -3.11237 D42 -1.01703 0.00000 0.00000 0.00024 0.00024 -1.01679 D43 1.06637 0.00000 0.00000 0.00025 0.00025 1.06663 D44 -1.05496 0.00000 0.00000 0.00021 0.00021 -1.05476 D45 1.04060 0.00000 0.00000 0.00022 0.00022 1.04082 D46 3.12401 0.00000 0.00000 0.00023 0.00023 3.12424 D47 0.61625 -0.00001 0.00000 0.00014 0.00014 0.61638 D48 -1.68014 0.00000 0.00000 -0.00236 -0.00236 -1.68250 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002986 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-7.168594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702664 -0.423033 -1.600384 2 1 0 1.361186 -1.438855 -1.792870 3 1 0 1.333348 0.228911 -2.391521 4 1 0 2.791111 -0.410423 -1.628170 5 6 0 1.211319 0.079297 -0.263581 6 1 0 1.596787 1.075409 -0.044492 7 6 0 -0.326941 0.120397 -0.067703 8 1 0 -0.086133 -0.026291 1.232396 9 6 0 -1.126859 -1.060417 -0.548271 10 1 0 -0.545160 -1.950771 -0.307863 11 1 0 -1.206975 -1.014793 -1.638881 12 6 0 -2.513577 -1.153383 0.079183 13 1 0 -3.123093 -0.287120 -0.172460 14 1 0 -3.030229 -2.044266 -0.274710 15 1 0 -2.439644 -1.216839 1.165198 16 8 0 1.602043 -0.825637 0.752514 17 8 0 0.929288 -0.380217 1.888613 18 1 0 -0.840823 2.576510 0.908535 19 8 0 -0.985141 1.270242 -0.422686 20 8 0 -0.332878 2.419144 0.104551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088831 0.000000 3 H 1.089643 1.772174 0.000000 4 H 1.088875 1.769035 1.765368 0.000000 5 C 1.510231 2.160086 2.136680 2.144218 0.000000 6 H 2.162715 3.071458 2.508884 2.478335 1.090332 7 C 2.600716 2.873541 2.858052 3.526908 1.551226 8 H 3.373698 3.638997 3.900362 4.075406 1.983048 9 C 3.085353 2.807599 3.333550 4.115722 2.616692 10 H 3.009536 2.470113 3.552666 3.904688 2.684839 11 H 2.969454 2.607487 2.926859 4.043522 2.989420 12 C 4.596852 4.312756 4.776395 5.621990 3.938508 13 H 5.034419 4.905199 5.005036 6.091971 4.350827 14 H 5.175527 4.685708 5.356213 6.195910 4.743456 15 H 5.043539 4.821386 5.382927 5.984481 4.129275 16 O 2.389215 2.629264 3.327044 2.693315 1.415634 17 O 3.573940 3.854940 4.342101 3.979330 2.218701 18 H 4.664896 5.316915 4.596586 5.342994 3.438199 19 O 3.387985 3.836907 3.214976 4.305567 2.503617 20 O 3.889499 4.621062 3.715347 4.557201 2.827534 6 7 8 9 10 6 H 0.000000 7 C 2.147863 0.000000 8 H 2.382521 1.330324 0.000000 9 C 3.497684 1.505037 2.307228 0.000000 10 H 3.716862 2.096434 2.507335 1.090367 0.000000 11 H 3.843449 2.128783 3.236920 1.094500 1.756606 12 C 4.677382 2.534851 2.914228 1.524903 2.158773 13 H 4.914278 2.827633 3.356304 2.173516 3.071125 14 H 5.585217 3.469349 3.874441 2.160002 2.487048 15 H 4.796928 2.787787 2.638358 2.164219 2.509509 16 O 2.061364 2.299721 1.928517 3.032173 2.645904 17 O 2.510239 2.378213 1.259748 3.260186 3.076547 18 H 3.017202 2.692509 2.729288 3.928273 4.697160 19 O 2.616742 1.371635 2.286593 2.338338 3.252951 20 O 2.356151 2.305200 2.704269 3.628213 4.394463 11 12 13 14 15 11 H 0.000000 12 C 2.162906 0.000000 13 H 2.520200 1.088690 0.000000 14 H 2.499006 1.088963 1.762567 0.000000 15 H 3.069716 1.090376 1.766581 1.762601 0.000000 16 O 3.693932 4.183195 4.844841 4.898795 4.081492 17 O 4.172471 3.965494 4.547360 4.809033 3.545838 18 H 4.418240 4.171095 3.818073 5.248346 4.124511 19 O 2.598023 2.908943 2.656845 3.897466 3.289760 20 O 3.949117 4.185576 3.896909 5.228916 4.334028 16 17 18 19 20 16 O 0.000000 17 O 1.393455 0.000000 18 H 4.191245 3.582748 0.000000 19 O 3.530909 3.425077 1.870645 0.000000 20 O 3.833064 3.551389 0.963930 1.422464 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 1.701744 -0.440327 -1.600695 2 1 0 1.362255 -1.458886 -1.781902 3 1 0 1.323475 0.203760 -2.394033 4 1 0 2.789868 -0.424172 -1.637779 5 6 0 1.219899 0.071345 -0.263977 6 1 0 1.603670 1.070567 -0.056377 7 6 0 -0.316793 0.108728 -0.055454 8 1 0 -0.064529 -0.026356 1.243729 9 6 0 -1.116546 -1.078791 -0.519489 10 1 0 -0.529696 -1.965101 -0.276669 11 1 0 -1.206003 -1.042475 -1.609723 12 6 0 -2.497594 -1.171370 0.120405 13 1 0 -3.112269 -0.309339 -0.133216 14 1 0 -3.014051 -2.066938 -0.221750 15 1 0 -2.414294 -1.225576 1.206242 16 8 0 1.622364 -0.823786 0.756211 17 8 0 0.957628 -0.371313 1.894241 18 1 0 -0.831125 2.571041 0.904798 19 8 0 -0.982023 1.253305 -0.414336 20 8 0 -0.329414 2.408788 0.097877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546457 1.3227606 1.1357914 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 513.7907744580 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 = 513.7786410846 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 -0.000095 0.000009 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.813650659 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000000908 0.000002330 -0.000002442 2 1 -0.000003507 0.000001256 -0.000001417 3 1 -0.000001015 0.000001054 -0.000000815 4 1 -0.000001409 -0.000000345 -0.000002230 5 6 0.000004112 -0.000007660 0.000009020 6 1 0.000001672 0.000001164 -0.000001168 7 6 -0.000014773 0.000013904 -0.000004605 8 1 0.000000104 0.000004808 0.000000040 9 6 0.000001265 -0.000002659 -0.000000064 10 1 0.000000129 0.000000357 0.000000873 11 1 -0.000000133 -0.000000043 0.000000777 12 6 0.000000096 0.000000290 0.000001367 13 1 0.000000720 -0.000000014 0.000003437 14 1 0.000000049 0.000000372 0.000001143 15 1 0.000001280 -0.000000940 0.000000856 16 8 -0.000001960 0.000005993 -0.000007972 17 8 -0.000000187 -0.000002471 -0.000009620 18 1 0.000004037 -0.000000711 0.000007254 19 8 -0.000005877 -0.000056655 -0.000006051 20 8 0.000016304 0.000039969 0.000011618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056655 RMS 0.000010195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046819 RMS 0.000005579 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 --- -0.08866 0.00134 0.00195 0.00275 0.00304 Eigenvalues --- 0.00531 0.01011 0.01218 0.02671 0.02807 Eigenvalues --- 0.03333 0.03446 0.03750 0.04299 0.04460 Eigenvalues --- 0.04509 0.04573 0.04950 0.05905 0.07012 Eigenvalues --- 0.07175 0.10211 0.10282 0.11397 0.11593 Eigenvalues --- 0.12104 0.12285 0.13819 0.14741 0.15152 Eigenvalues --- 0.15901 0.16569 0.17434 0.18974 0.20390 Eigenvalues --- 0.23676 0.25570 0.26810 0.27663 0.28179 Eigenvalues --- 0.29702 0.30174 0.31590 0.32084 0.32866 Eigenvalues --- 0.33012 0.33111 0.33235 0.33365 0.33730 Eigenvalues --- 0.33822 0.33991 0.45179 0.48423 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72599 -0.61009 -0.14368 0.10949 -0.08265 D25 A33 R6 A19 D27 1 0.07056 -0.06965 0.06942 -0.06795 0.06765 RFO step: Lambda0=1.801753191D-13 Lambda=-3.43675402D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036840 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R2 2.05913 0.00000 0.00000 0.00000 0.00000 2.05912 R3 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 R4 2.85392 0.00000 0.00000 0.00000 0.00000 2.85392 R5 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R6 2.93139 0.00000 0.00000 0.00002 0.00002 2.93141 R7 2.67516 -0.00001 0.00000 -0.00004 -0.00004 2.67512 R8 2.51395 -0.00001 0.00000 -0.00002 -0.00002 2.51393 R9 2.84411 0.00000 0.00000 0.00001 0.00001 2.84412 R10 2.59201 -0.00002 0.00000 -0.00008 -0.00008 2.59194 R11 2.38058 0.00000 0.00000 0.00000 0.00000 2.38058 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.06831 0.00000 0.00000 0.00000 0.00000 2.06830 R14 2.88165 0.00000 0.00000 0.00000 0.00000 2.88164 R15 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R17 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R18 2.63325 0.00000 0.00000 -0.00001 -0.00001 2.63324 R19 1.82156 0.00000 0.00000 0.00002 0.00002 1.82159 R20 2.68807 0.00005 0.00000 0.00014 0.00014 2.68821 A1 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A2 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A3 1.94417 0.00000 0.00000 0.00000 0.00000 1.94418 A4 1.88951 0.00000 0.00000 0.00000 0.00000 1.88951 A5 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A6 1.92192 0.00000 0.00000 -0.00001 -0.00001 1.92191 A7 1.94628 0.00000 0.00000 -0.00001 -0.00001 1.94627 A8 2.02997 0.00000 0.00000 -0.00001 -0.00001 2.02996 A9 1.91020 0.00000 0.00000 0.00001 0.00001 1.91020 A10 1.87654 0.00000 0.00000 0.00001 0.00001 1.87655 A11 1.92005 0.00000 0.00000 0.00001 0.00001 1.92007 A12 1.77216 0.00000 0.00000 -0.00001 -0.00001 1.77215 A13 1.51174 0.00000 0.00000 0.00000 0.00000 1.51174 A14 2.05550 0.00000 0.00000 -0.00004 -0.00004 2.05546 A15 2.05487 0.00000 0.00000 0.00007 0.00007 2.05494 A16 1.89837 0.00000 0.00000 -0.00005 -0.00005 1.89832 A17 2.01775 0.00000 0.00000 -0.00004 -0.00004 2.01771 A18 1.89656 0.00000 0.00000 0.00003 0.00003 1.89658 A19 2.32672 0.00000 0.00000 -0.00002 -0.00002 2.32671 A20 1.86158 0.00000 0.00000 -0.00001 -0.00001 1.86157 A21 1.90114 0.00000 0.00000 -0.00001 -0.00001 1.90113 A22 1.98207 0.00000 0.00000 0.00001 0.00001 1.98208 A23 1.86794 0.00000 0.00000 0.00000 0.00000 1.86794 A24 1.92265 0.00000 0.00000 0.00000 0.00000 1.92266 A25 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A26 1.94498 0.00000 0.00000 0.00000 0.00000 1.94498 A27 1.92581 0.00000 0.00000 -0.00001 -0.00001 1.92581 A28 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A29 1.88622 0.00000 0.00000 0.00001 0.00001 1.88622 A30 1.89071 0.00000 0.00000 0.00000 0.00000 1.89071 A31 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A32 1.82101 0.00000 0.00000 0.00000 0.00000 1.82101 A33 1.62508 0.00000 0.00000 0.00001 0.00001 1.62509 A34 1.94026 0.00001 0.00000 0.00006 0.00006 1.94032 A35 1.77152 0.00000 0.00000 0.00007 0.00007 1.77158 D1 3.08736 0.00000 0.00000 0.00032 0.00032 3.08768 D2 -1.03568 0.00000 0.00000 0.00032 0.00032 -1.03536 D3 0.95885 0.00000 0.00000 0.00030 0.00030 0.95916 D4 -1.09320 0.00000 0.00000 0.00032 0.00032 -1.09288 D5 1.06694 0.00000 0.00000 0.00033 0.00033 1.06726 D6 3.06147 0.00000 0.00000 0.00031 0.00031 3.06178 D7 0.98223 0.00000 0.00000 0.00032 0.00032 0.98255 D8 -3.14081 0.00000 0.00000 0.00032 0.00032 -3.14049 D9 -1.14628 0.00000 0.00000 0.00031 0.00031 -1.14597 D10 2.66624 0.00000 0.00000 0.00003 0.00003 2.66626 D11 0.75581 0.00000 0.00000 0.00009 0.00009 0.75590 D12 -1.57030 0.00000 0.00000 0.00000 0.00000 -1.57031 D13 -1.42121 0.00000 0.00000 0.00002 0.00002 -1.42120 D14 2.95155 0.00000 0.00000 0.00008 0.00008 2.95163 D15 0.62543 0.00000 0.00000 -0.00001 -0.00001 0.62542 D16 0.59482 0.00000 0.00000 0.00003 0.00003 0.59485 D17 -1.31561 0.00000 0.00000 0.00009 0.00009 -1.31551 D18 2.64146 0.00000 0.00000 0.00000 0.00000 2.64146 D19 -2.98664 0.00000 0.00000 0.00000 0.00000 -2.98665 D20 1.15237 0.00000 0.00000 -0.00001 -0.00001 1.15236 D21 -0.83135 0.00000 0.00000 -0.00002 -0.00002 -0.83137 D22 -0.26771 0.00000 0.00000 -0.00003 -0.00003 -0.26774 D23 1.79565 0.00000 0.00000 -0.00008 -0.00008 1.79557 D24 -2.34904 0.00000 0.00000 -0.00011 -0.00011 -2.34914 D25 0.68507 0.00000 0.00000 0.00011 0.00011 0.68518 D26 -1.32548 0.00000 0.00000 0.00012 0.00012 -1.32536 D27 2.80623 0.00000 0.00000 0.00011 0.00011 2.80634 D28 -0.99444 0.00000 0.00000 0.00015 0.00015 -0.99429 D29 -3.00499 0.00000 0.00000 0.00016 0.00016 -3.00482 D30 1.12672 0.00000 0.00000 0.00016 0.00016 1.12687 D31 3.07866 0.00000 0.00000 0.00021 0.00021 3.07887 D32 1.06811 0.00000 0.00000 0.00022 0.00022 1.06834 D33 -1.08337 0.00000 0.00000 0.00022 0.00022 -1.08315 D34 -0.83403 0.00000 0.00000 0.00018 0.00018 -0.83385 D35 0.91579 0.00000 0.00000 0.00020 0.00020 0.91599 D36 3.05525 0.00000 0.00000 0.00013 0.00013 3.05538 D37 -0.20490 0.00000 0.00000 0.00003 0.00003 -0.20487 D38 1.08411 0.00000 0.00000 -0.00015 -0.00015 1.08396 D39 -3.10350 0.00000 0.00000 -0.00015 -0.00015 -3.10365 D40 -1.02008 0.00000 0.00000 -0.00015 -0.00015 -1.02023 D41 -3.11237 0.00000 0.00000 -0.00016 -0.00016 -3.11252 D42 -1.01679 0.00000 0.00000 -0.00015 -0.00015 -1.01695 D43 1.06663 0.00000 0.00000 -0.00016 -0.00016 1.06647 D44 -1.05476 0.00000 0.00000 -0.00015 -0.00015 -1.05490 D45 1.04082 0.00000 0.00000 -0.00014 -0.00014 1.04067 D46 3.12424 0.00000 0.00000 -0.00015 -0.00015 3.12409 D47 0.61638 0.00000 0.00000 0.00001 0.00001 0.61640 D48 -1.68250 0.00001 0.00000 0.00215 0.00215 -1.68035 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.718368D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702611 -0.422969 -1.600388 2 1 0 1.360913 -1.438701 -1.792952 3 1 0 1.333545 0.229095 -2.391540 4 1 0 2.791065 -0.410619 -1.628040 5 6 0 1.211239 0.079429 -0.263622 6 1 0 1.596668 1.075573 -0.044605 7 6 0 -0.327037 0.120468 -0.067771 8 1 0 -0.086239 -0.026085 1.232336 9 6 0 -1.126837 -1.060495 -0.548188 10 1 0 -0.545104 -1.950758 -0.307523 11 1 0 -1.206812 -1.015094 -1.638817 12 6 0 -2.513626 -1.153424 0.079108 13 1 0 -3.123117 -0.287181 -0.172660 14 1 0 -3.030226 -2.044335 -0.274787 15 1 0 -2.439819 -1.216808 1.165135 16 8 0 1.601970 -0.825412 0.752524 17 8 0 0.929193 -0.379931 1.888580 18 1 0 -0.839637 2.575617 0.909253 19 8 0 -0.985351 1.270184 -0.422802 20 8 0 -0.333105 2.419314 0.104157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088830 0.000000 3 H 1.089641 1.772174 0.000000 4 H 1.088875 1.769035 1.765370 0.000000 5 C 1.510230 2.160086 2.136678 2.144209 0.000000 6 H 2.162709 3.071460 2.508757 2.478430 1.090333 7 C 2.600714 2.873401 2.858188 3.526905 1.551237 8 H 3.373696 3.638969 3.900434 4.075352 1.983046 9 C 3.085343 2.807379 3.333837 4.115626 2.616678 10 H 3.009628 2.470142 3.553056 3.904589 2.684833 11 H 2.969315 2.606993 2.927117 4.043332 2.989333 12 C 4.596839 4.312545 4.776629 5.621909 3.938529 13 H 5.034331 4.904881 5.005178 6.091873 4.350783 14 H 5.175500 4.685480 5.356457 6.195785 4.743472 15 H 5.043613 4.821315 5.383201 5.984474 4.129383 16 O 2.389201 2.629387 3.327037 2.693155 1.415613 17 O 3.573923 3.855003 4.342101 3.979212 2.218679 18 H 4.663995 5.315928 4.596099 5.342047 3.436959 19 O 3.388011 3.836707 3.215132 4.305696 2.503646 20 O 3.889497 4.620931 3.715278 4.557354 2.827600 6 7 8 9 10 6 H 0.000000 7 C 2.147884 0.000000 8 H 2.382521 1.330315 0.000000 9 C 3.497694 1.505043 2.307187 0.000000 10 H 3.716852 2.096429 2.507207 1.090368 0.000000 11 H 3.843423 2.128777 3.236872 1.094500 1.756608 12 C 4.677419 2.534866 2.914280 1.524900 2.158774 13 H 4.914251 2.827585 3.356309 2.173515 3.071128 14 H 5.585245 3.469360 3.874507 2.159995 2.487099 15 H 4.797053 2.787869 2.638498 2.164217 2.509453 16 O 2.061355 2.299705 1.928521 3.032079 2.645757 17 O 2.510223 2.378197 1.259748 3.260102 3.076348 18 H 3.015885 2.691671 2.727792 3.927841 4.696315 19 O 2.616816 1.371594 2.286525 2.338334 3.252934 20 O 2.356225 2.305274 2.704387 3.628311 4.394538 11 12 13 14 15 11 H 0.000000 12 C 2.162907 0.000000 13 H 2.520257 1.088688 0.000000 14 H 2.498951 1.088963 1.762568 0.000000 15 H 3.069714 1.090376 1.766578 1.762600 0.000000 16 O 3.693745 4.183206 4.844802 4.898814 4.081605 17 O 4.172347 3.965536 4.547365 4.809095 3.545981 18 H 4.418223 4.170987 3.818433 5.248294 4.124142 19 O 2.598121 2.908851 2.656690 3.897366 3.289704 20 O 3.949239 4.185661 3.896910 5.228979 4.334202 16 17 18 19 20 16 O 0.000000 17 O 1.393451 0.000000 18 H 4.189631 3.580936 0.000000 19 O 3.530884 3.425031 1.870765 0.000000 20 O 3.833164 3.551525 0.963942 1.422537 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 1.701660 -0.440472 -1.600716 2 1 0 1.361790 -1.458878 -1.782068 3 1 0 1.323718 0.203852 -2.394016 4 1 0 2.789794 -0.424737 -1.637691 5 6 0 1.219898 0.071241 -0.263986 6 1 0 1.603787 1.070422 -0.056394 7 6 0 -0.316799 0.108782 -0.055447 8 1 0 -0.064532 -0.026303 1.243727 9 6 0 -1.116623 -1.078730 -0.519399 10 1 0 -0.529866 -1.965054 -0.276403 11 1 0 -1.205962 -1.042542 -1.609646 12 6 0 -2.497741 -1.171111 0.120366 13 1 0 -3.112268 -0.308990 -0.133301 14 1 0 -3.014292 -2.066604 -0.221844 15 1 0 -2.414549 -1.225339 1.206210 16 8 0 1.622262 -0.823932 0.756175 17 8 0 0.957600 -0.371382 1.894212 18 1 0 -0.829441 2.570148 0.905784 19 8 0 -0.981979 1.253356 -0.414273 20 8 0 -0.329201 2.408928 0.097729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546447 1.3227784 1.1357899 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 513.7921015101 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 = 513.7799673728 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000007 0.000053 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.813650683 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000000981 0.000000947 -0.000001903 2 1 -0.000001480 0.000000782 -0.000001926 3 1 -0.000001793 0.000000934 -0.000001113 4 1 -0.000001242 0.000000502 -0.000002670 5 6 -0.000000225 -0.000000392 -0.000001390 6 1 0.000000546 0.000000163 -0.000001402 7 6 -0.000001343 0.000000344 -0.000000509 8 1 0.000001229 -0.000001437 0.000000590 9 6 -0.000000284 0.000000348 0.000000037 10 1 0.000000061 0.000000115 -0.000000332 11 1 -0.000001354 0.000000442 0.000000632 12 6 0.000000303 -0.000000169 0.000001719 13 1 0.000000185 -0.000000045 0.000002745 14 1 0.000000030 0.000000030 0.000001665 15 1 0.000001255 -0.000000562 0.000001476 16 8 0.000000968 -0.000000115 -0.000001751 17 8 0.000002003 -0.000000500 -0.000000791 18 1 0.000001150 -0.000000521 0.000001986 19 8 0.000001861 0.000001292 0.000002590 20 8 -0.000000890 -0.000002159 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002745 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002390 RMS 0.000000315 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 --- -0.08876 0.00079 0.00194 0.00260 0.00299 Eigenvalues --- 0.00549 0.00980 0.01211 0.02670 0.02807 Eigenvalues --- 0.03333 0.03447 0.03750 0.04299 0.04460 Eigenvalues --- 0.04509 0.04573 0.04950 0.05906 0.07013 Eigenvalues --- 0.07174 0.10212 0.10282 0.11402 0.11599 Eigenvalues --- 0.12104 0.12287 0.13819 0.14747 0.15156 Eigenvalues --- 0.15901 0.16581 0.17516 0.18975 0.20390 Eigenvalues --- 0.23692 0.25578 0.26813 0.27700 0.28179 Eigenvalues --- 0.29721 0.30183 0.31695 0.32142 0.32866 Eigenvalues --- 0.33012 0.33111 0.33235 0.33365 0.33731 Eigenvalues --- 0.33822 0.33990 0.45209 0.48425 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72601 -0.61009 -0.14364 0.10956 -0.08275 D25 A33 R6 A19 D27 1 0.07044 -0.06969 0.06945 -0.06796 0.06750 RFO step: Lambda0=2.088954010D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007531 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R2 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R3 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 R4 2.85392 0.00000 0.00000 0.00000 0.00000 2.85392 R5 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R6 2.93141 0.00000 0.00000 0.00000 0.00000 2.93142 R7 2.67512 0.00000 0.00000 0.00000 0.00000 2.67513 R8 2.51393 0.00000 0.00000 0.00000 0.00000 2.51393 R9 2.84412 0.00000 0.00000 0.00000 0.00000 2.84412 R10 2.59194 0.00000 0.00000 0.00001 0.00001 2.59194 R11 2.38058 0.00000 0.00000 0.00001 0.00001 2.38058 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 R14 2.88164 0.00000 0.00000 0.00000 0.00000 2.88164 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R17 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R18 2.63324 0.00000 0.00000 0.00000 0.00000 2.63324 R19 1.82159 0.00000 0.00000 0.00000 0.00000 1.82159 R20 2.68821 0.00000 0.00000 -0.00003 -0.00003 2.68818 A1 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A2 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A3 1.94418 0.00000 0.00000 0.00001 0.00001 1.94419 A4 1.88951 0.00000 0.00000 0.00000 0.00000 1.88951 A5 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A6 1.92191 0.00000 0.00000 -0.00001 -0.00001 1.92190 A7 1.94627 0.00000 0.00000 -0.00001 -0.00001 1.94626 A8 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A9 1.91020 0.00000 0.00000 0.00000 0.00000 1.91020 A10 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A11 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 A12 1.77215 0.00000 0.00000 0.00001 0.00001 1.77215 A13 1.51174 0.00000 0.00000 0.00000 0.00000 1.51174 A14 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 A15 2.05494 0.00000 0.00000 -0.00001 -0.00001 2.05493 A16 1.89832 0.00000 0.00000 0.00001 0.00001 1.89833 A17 2.01771 0.00000 0.00000 -0.00002 -0.00002 2.01769 A18 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A19 2.32671 0.00000 0.00000 0.00001 0.00001 2.32671 A20 1.86157 0.00000 0.00000 0.00000 0.00000 1.86157 A21 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A22 1.98208 0.00000 0.00000 0.00000 0.00000 1.98208 A23 1.86794 0.00000 0.00000 0.00000 0.00000 1.86794 A24 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A25 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A26 1.94498 0.00000 0.00000 0.00000 0.00000 1.94498 A27 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A28 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A29 1.88622 0.00000 0.00000 0.00000 0.00000 1.88622 A30 1.89071 0.00000 0.00000 0.00000 0.00000 1.89071 A31 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A32 1.82101 0.00000 0.00000 0.00000 0.00000 1.82101 A33 1.62509 0.00000 0.00000 -0.00001 -0.00001 1.62508 A34 1.94032 0.00000 0.00000 0.00000 0.00000 1.94033 A35 1.77158 0.00000 0.00000 0.00002 0.00002 1.77160 D1 3.08768 0.00000 0.00000 0.00015 0.00015 3.08783 D2 -1.03536 0.00000 0.00000 0.00015 0.00015 -1.03521 D3 0.95916 0.00000 0.00000 0.00016 0.00016 0.95932 D4 -1.09288 0.00000 0.00000 0.00016 0.00016 -1.09272 D5 1.06726 0.00000 0.00000 0.00016 0.00016 1.06742 D6 3.06178 0.00000 0.00000 0.00017 0.00017 3.06195 D7 0.98255 0.00000 0.00000 0.00016 0.00016 0.98271 D8 -3.14049 0.00000 0.00000 0.00015 0.00015 -3.14034 D9 -1.14597 0.00000 0.00000 0.00016 0.00016 -1.14581 D10 2.66626 0.00000 0.00000 -0.00003 -0.00003 2.66623 D11 0.75590 0.00000 0.00000 -0.00005 -0.00005 0.75586 D12 -1.57031 0.00000 0.00000 -0.00006 -0.00006 -1.57036 D13 -1.42120 0.00000 0.00000 -0.00004 -0.00004 -1.42124 D14 2.95163 0.00000 0.00000 -0.00005 -0.00005 2.95157 D15 0.62542 0.00000 0.00000 -0.00006 -0.00006 0.62536 D16 0.59485 0.00000 0.00000 -0.00004 -0.00004 0.59481 D17 -1.31551 0.00000 0.00000 -0.00005 -0.00005 -1.31556 D18 2.64146 0.00000 0.00000 -0.00006 -0.00006 2.64140 D19 -2.98665 0.00000 0.00000 0.00000 0.00000 -2.98665 D20 1.15236 0.00000 0.00000 0.00001 0.00001 1.15237 D21 -0.83137 0.00000 0.00000 0.00001 0.00001 -0.83136 D22 -0.26774 0.00000 0.00000 0.00007 0.00007 -0.26767 D23 1.79557 0.00000 0.00000 0.00008 0.00008 1.79565 D24 -2.34914 0.00000 0.00000 0.00008 0.00008 -2.34906 D25 0.68518 0.00000 0.00000 -0.00003 -0.00003 0.68515 D26 -1.32536 0.00000 0.00000 -0.00003 -0.00003 -1.32539 D27 2.80634 0.00000 0.00000 -0.00003 -0.00003 2.80631 D28 -0.99429 0.00000 0.00000 -0.00004 -0.00004 -0.99433 D29 -3.00482 0.00000 0.00000 -0.00004 -0.00004 -3.00487 D30 1.12687 0.00000 0.00000 -0.00004 -0.00004 1.12683 D31 3.07887 0.00000 0.00000 -0.00002 -0.00002 3.07885 D32 1.06834 0.00000 0.00000 -0.00003 -0.00003 1.06831 D33 -1.08315 0.00000 0.00000 -0.00003 -0.00003 -1.08318 D34 -0.83385 0.00000 0.00000 -0.00004 -0.00004 -0.83389 D35 0.91599 0.00000 0.00000 -0.00005 -0.00005 0.91593 D36 3.05538 0.00000 0.00000 -0.00005 -0.00005 3.05533 D37 -0.20487 0.00000 0.00000 -0.00006 -0.00006 -0.20493 D38 1.08396 0.00000 0.00000 -0.00003 -0.00003 1.08393 D39 -3.10365 0.00000 0.00000 -0.00003 -0.00003 -3.10368 D40 -1.02023 0.00000 0.00000 -0.00003 -0.00003 -1.02026 D41 -3.11252 0.00000 0.00000 -0.00004 -0.00004 -3.11256 D42 -1.01695 0.00000 0.00000 -0.00004 -0.00004 -1.01698 D43 1.06647 0.00000 0.00000 -0.00003 -0.00003 1.06644 D44 -1.05490 0.00000 0.00000 -0.00004 -0.00004 -1.05494 D45 1.04067 0.00000 0.00000 -0.00004 -0.00004 1.04064 D46 3.12409 0.00000 0.00000 -0.00003 -0.00003 3.12405 D47 0.61640 0.00000 0.00000 0.00002 0.00002 0.61641 D48 -1.68035 0.00000 0.00000 0.00027 0.00027 -1.68008 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.065033D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5102 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5512 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4156 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3303 -DE/DX = 0.0 ! ! R9 R(7,9) 1.505 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3716 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2597 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3935 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9639 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4225 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8775 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6502 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3931 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2611 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4751 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1172 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.5129 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.3081 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.4465 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5184 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.0116 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.5365 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.6163 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.7693 -DE/DX = 0.0 ! ! A15 A(5,7,19) 117.7392 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.766 -DE/DX = 0.0 ! ! A17 A(8,7,19) 115.6065 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.6662 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.3104 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.6601 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.9266 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.5651 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.0252 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.1601 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.2422 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.4391 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.3406 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.5921 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.0727 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.3297 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.9533 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.3362 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.1108 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.1724 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.5043 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 176.911 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.322 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 54.9556 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -62.6174 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.1497 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.4272 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.2961 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.9369 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.6593 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 152.7657 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 43.31 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -89.9719 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -81.4286 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 169.1157 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 35.8338 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.0823 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -75.3734 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 151.3447 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.1224 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.0255 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -47.6339 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -15.3404 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 102.8785 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -134.596 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 39.2577 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -75.9374 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 160.7915 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -56.9686 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -172.1637 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 64.5652 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 176.4063 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 61.2112 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -62.06 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -47.7762 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 52.4821 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 175.0605 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -11.7382 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.1063 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -177.826 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -58.455 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.3344 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.2667 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.1042 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.4415 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.6262 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.9971 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.3169 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -96.277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702611 -0.422969 -1.600388 2 1 0 1.360913 -1.438701 -1.792952 3 1 0 1.333545 0.229095 -2.391540 4 1 0 2.791065 -0.410619 -1.628040 5 6 0 1.211239 0.079429 -0.263622 6 1 0 1.596668 1.075573 -0.044605 7 6 0 -0.327037 0.120468 -0.067771 8 1 0 -0.086239 -0.026085 1.232336 9 6 0 -1.126837 -1.060495 -0.548188 10 1 0 -0.545104 -1.950758 -0.307523 11 1 0 -1.206812 -1.015094 -1.638817 12 6 0 -2.513626 -1.153424 0.079108 13 1 0 -3.123117 -0.287181 -0.172660 14 1 0 -3.030226 -2.044335 -0.274787 15 1 0 -2.439819 -1.216808 1.165135 16 8 0 1.601970 -0.825412 0.752524 17 8 0 0.929193 -0.379931 1.888580 18 1 0 -0.839637 2.575617 0.909253 19 8 0 -0.985351 1.270184 -0.422802 20 8 0 -0.333105 2.419314 0.104157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088830 0.000000 3 H 1.089641 1.772174 0.000000 4 H 1.088875 1.769035 1.765370 0.000000 5 C 1.510230 2.160086 2.136678 2.144209 0.000000 6 H 2.162709 3.071460 2.508757 2.478430 1.090333 7 C 2.600714 2.873401 2.858188 3.526905 1.551237 8 H 3.373696 3.638969 3.900434 4.075352 1.983046 9 C 3.085343 2.807379 3.333837 4.115626 2.616678 10 H 3.009628 2.470142 3.553056 3.904589 2.684833 11 H 2.969315 2.606993 2.927117 4.043332 2.989333 12 C 4.596839 4.312545 4.776629 5.621909 3.938529 13 H 5.034331 4.904881 5.005178 6.091873 4.350783 14 H 5.175500 4.685480 5.356457 6.195785 4.743472 15 H 5.043613 4.821315 5.383201 5.984474 4.129383 16 O 2.389201 2.629387 3.327037 2.693155 1.415613 17 O 3.573923 3.855003 4.342101 3.979212 2.218679 18 H 4.663995 5.315928 4.596099 5.342047 3.436959 19 O 3.388011 3.836707 3.215132 4.305696 2.503646 20 O 3.889497 4.620931 3.715278 4.557354 2.827600 6 7 8 9 10 6 H 0.000000 7 C 2.147884 0.000000 8 H 2.382521 1.330315 0.000000 9 C 3.497694 1.505043 2.307187 0.000000 10 H 3.716852 2.096429 2.507207 1.090368 0.000000 11 H 3.843423 2.128777 3.236872 1.094500 1.756608 12 C 4.677419 2.534866 2.914280 1.524900 2.158774 13 H 4.914251 2.827585 3.356309 2.173515 3.071128 14 H 5.585245 3.469360 3.874507 2.159995 2.487099 15 H 4.797053 2.787869 2.638498 2.164217 2.509453 16 O 2.061355 2.299705 1.928521 3.032079 2.645757 17 O 2.510223 2.378197 1.259748 3.260102 3.076348 18 H 3.015885 2.691671 2.727792 3.927841 4.696315 19 O 2.616816 1.371594 2.286525 2.338334 3.252934 20 O 2.356225 2.305274 2.704387 3.628311 4.394538 11 12 13 14 15 11 H 0.000000 12 C 2.162907 0.000000 13 H 2.520257 1.088688 0.000000 14 H 2.498951 1.088963 1.762568 0.000000 15 H 3.069714 1.090376 1.766578 1.762600 0.000000 16 O 3.693745 4.183206 4.844802 4.898814 4.081605 17 O 4.172347 3.965536 4.547365 4.809095 3.545981 18 H 4.418223 4.170987 3.818433 5.248294 4.124142 19 O 2.598121 2.908851 2.656690 3.897366 3.289704 20 O 3.949239 4.185661 3.896910 5.228979 4.334202 16 17 18 19 20 16 O 0.000000 17 O 1.393451 0.000000 18 H 4.189631 3.580936 0.000000 19 O 3.530884 3.425031 1.870765 0.000000 20 O 3.833164 3.551525 0.963942 1.422537 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 1.701660 -0.440472 -1.600716 2 1 0 1.361790 -1.458878 -1.782068 3 1 0 1.323718 0.203852 -2.394016 4 1 0 2.789794 -0.424737 -1.637691 5 6 0 1.219898 0.071241 -0.263986 6 1 0 1.603787 1.070422 -0.056394 7 6 0 -0.316799 0.108782 -0.055447 8 1 0 -0.064532 -0.026303 1.243727 9 6 0 -1.116623 -1.078730 -0.519399 10 1 0 -0.529866 -1.965054 -0.276403 11 1 0 -1.205962 -1.042542 -1.609646 12 6 0 -2.497741 -1.171111 0.120366 13 1 0 -3.112268 -0.308990 -0.133301 14 1 0 -3.014292 -2.066604 -0.221844 15 1 0 -2.414549 -1.225339 1.206210 16 8 0 1.622262 -0.823932 0.756175 17 8 0 0.957600 -0.371382 1.894212 18 1 0 -0.829441 2.570148 0.905784 19 8 0 -0.981979 1.253356 -0.414273 20 8 0 -0.329201 2.408928 0.097729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546447 1.3227784 1.1357899 ********************************************************************** 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 -- -19.35858 -19.33674 -19.31853 -19.30303 -10.37240 Alpha occ. eigenvalues -- -10.35580 -10.30504 -10.29137 -10.28563 -1.27795 Alpha occ. eigenvalues -- -1.24676 -1.06166 -0.98489 -0.90206 -0.85777 Alpha occ. eigenvalues -- -0.79800 -0.74018 -0.69468 -0.64852 -0.63244 Alpha occ. eigenvalues -- -0.59022 -0.58073 -0.56271 -0.55560 -0.53265 Alpha occ. eigenvalues -- -0.51605 -0.49236 -0.48564 -0.46957 -0.46529 Alpha occ. eigenvalues -- -0.45816 -0.44645 -0.42451 -0.41954 -0.40664 Alpha occ. eigenvalues -- -0.33887 -0.30697 Alpha virt. eigenvalues -- 0.02787 0.03138 0.03467 0.04519 0.05180 Alpha virt. eigenvalues -- 0.05321 0.05893 0.06468 0.06898 0.07639 Alpha virt. eigenvalues -- 0.08217 0.08590 0.09678 0.10217 0.10909 Alpha virt. eigenvalues -- 0.11385 0.11838 0.12222 0.12822 0.13403 Alpha virt. eigenvalues -- 0.13550 0.14035 0.14314 0.14721 0.15262 Alpha virt. eigenvalues -- 0.15624 0.15898 0.16373 0.16768 0.17867 Alpha virt. eigenvalues -- 0.18688 0.19589 0.19735 0.19895 0.20665 Alpha virt. eigenvalues -- 0.21370 0.21501 0.21912 0.22574 0.23189 Alpha virt. eigenvalues -- 0.23934 0.24073 0.24684 0.24791 0.25453 Alpha virt. eigenvalues -- 0.26118 0.26260 0.26843 0.27241 0.28398 Alpha virt. eigenvalues -- 0.28855 0.29123 0.29384 0.29640 0.30560 Alpha virt. eigenvalues -- 0.30953 0.32146 0.32632 0.32947 0.33591 Alpha virt. eigenvalues -- 0.34213 0.34414 0.34791 0.35003 0.35708 Alpha virt. eigenvalues -- 0.35879 0.36330 0.37114 0.37562 0.37847 Alpha virt. eigenvalues -- 0.38198 0.38632 0.39386 0.39706 0.40570 Alpha virt. eigenvalues -- 0.41093 0.41185 0.41556 0.42012 0.42147 Alpha virt. eigenvalues -- 0.42464 0.43443 0.43871 0.44754 0.45138 Alpha virt. eigenvalues -- 0.45533 0.45864 0.46254 0.47011 0.47184 Alpha virt. eigenvalues -- 0.47937 0.48664 0.48985 0.49486 0.50047 Alpha virt. eigenvalues -- 0.50698 0.51340 0.51797 0.52021 0.52733 Alpha virt. eigenvalues -- 0.53647 0.53794 0.54564 0.54978 0.55407 Alpha virt. eigenvalues -- 0.56162 0.56616 0.57031 0.57531 0.58135 Alpha virt. eigenvalues -- 0.59135 0.59821 0.60386 0.60741 0.61376 Alpha virt. eigenvalues -- 0.61646 0.62720 0.63312 0.64295 0.65058 Alpha virt. eigenvalues -- 0.65503 0.67024 0.67704 0.68012 0.69845 Alpha virt. eigenvalues -- 0.70473 0.70996 0.71636 0.72488 0.72740 Alpha virt. eigenvalues -- 0.73397 0.74510 0.76542 0.76744 0.77777 Alpha virt. eigenvalues -- 0.78243 0.78519 0.79501 0.80253 0.80824 Alpha virt. eigenvalues -- 0.81099 0.81398 0.82341 0.82381 0.83162 Alpha virt. eigenvalues -- 0.83946 0.85042 0.85316 0.86081 0.86599 Alpha virt. eigenvalues -- 0.87347 0.87620 0.88042 0.88632 0.89385 Alpha virt. eigenvalues -- 0.89656 0.91648 0.91990 0.92199 0.92459 Alpha virt. eigenvalues -- 0.93717 0.94460 0.94520 0.94689 0.95104 Alpha virt. eigenvalues -- 0.95159 0.96796 0.97099 0.97794 0.98706 Alpha virt. eigenvalues -- 0.99291 0.99912 1.00771 1.01153 1.01437 Alpha virt. eigenvalues -- 1.01969 1.03365 1.04643 1.05184 1.05635 Alpha virt. eigenvalues -- 1.06409 1.06601 1.07036 1.08195 1.08481 Alpha virt. eigenvalues -- 1.09088 1.09877 1.10059 1.11105 1.11985 Alpha virt. eigenvalues -- 1.12871 1.13124 1.13996 1.14444 1.15208 Alpha virt. eigenvalues -- 1.15951 1.16333 1.17298 1.18319 1.19022 Alpha virt. eigenvalues -- 1.20082 1.21289 1.21458 1.21962 1.22534 Alpha virt. eigenvalues -- 1.23452 1.23483 1.24542 1.25419 1.26211 Alpha virt. eigenvalues -- 1.27149 1.28007 1.28680 1.28909 1.30346 Alpha virt. eigenvalues -- 1.30617 1.30975 1.33031 1.33720 1.34228 Alpha virt. eigenvalues -- 1.35370 1.36333 1.37108 1.37534 1.38297 Alpha virt. eigenvalues -- 1.39188 1.40795 1.41695 1.41997 1.42993 Alpha virt. eigenvalues -- 1.43730 1.45613 1.46170 1.46940 1.47144 Alpha virt. eigenvalues -- 1.47807 1.48710 1.48920 1.49964 1.50773 Alpha virt. eigenvalues -- 1.50956 1.52204 1.52724 1.54140 1.54337 Alpha virt. eigenvalues -- 1.55721 1.56146 1.56860 1.57514 1.58554 Alpha virt. eigenvalues -- 1.59047 1.59584 1.60094 1.60889 1.61202 Alpha virt. eigenvalues -- 1.62096 1.62509 1.62682 1.63970 1.64466 Alpha virt. eigenvalues -- 1.64952 1.66054 1.66360 1.66806 1.67833 Alpha virt. eigenvalues -- 1.68833 1.69797 1.70626 1.72103 1.72989 Alpha virt. eigenvalues -- 1.73044 1.74463 1.74781 1.75718 1.77065 Alpha virt. eigenvalues -- 1.77550 1.78816 1.80355 1.81088 1.82066 Alpha virt. eigenvalues -- 1.82683 1.83809 1.84582 1.85490 1.85710 Alpha virt. eigenvalues -- 1.86603 1.88242 1.89098 1.89549 1.90396 Alpha virt. eigenvalues -- 1.91138 1.92406 1.93038 1.93635 1.94227 Alpha virt. eigenvalues -- 1.95962 1.96376 1.97038 1.98867 1.99542 Alpha virt. eigenvalues -- 2.00711 2.03223 2.04180 2.05749 2.07323 Alpha virt. eigenvalues -- 2.08534 2.08843 2.09744 2.10190 2.12043 Alpha virt. eigenvalues -- 2.12494 2.13063 2.13713 2.14892 2.15895 Alpha virt. eigenvalues -- 2.16969 2.18220 2.18903 2.20254 2.20890 Alpha virt. eigenvalues -- 2.22000 2.24417 2.25291 2.26324 2.26650 Alpha virt. eigenvalues -- 2.27620 2.29203 2.30659 2.32056 2.32525 Alpha virt. eigenvalues -- 2.34000 2.34654 2.36420 2.37520 2.38328 Alpha virt. eigenvalues -- 2.39622 2.41961 2.43301 2.44420 2.45651 Alpha virt. eigenvalues -- 2.46555 2.47298 2.49577 2.50639 2.50887 Alpha virt. eigenvalues -- 2.53065 2.55715 2.56151 2.57331 2.59986 Alpha virt. eigenvalues -- 2.60522 2.61375 2.64745 2.66004 2.67577 Alpha virt. eigenvalues -- 2.69481 2.70906 2.73362 2.73854 2.75926 Alpha virt. eigenvalues -- 2.77706 2.79873 2.80247 2.83202 2.84285 Alpha virt. eigenvalues -- 2.85140 2.85664 2.89899 2.92210 2.93555 Alpha virt. eigenvalues -- 2.95280 2.96063 2.98629 3.00444 3.01586 Alpha virt. eigenvalues -- 3.03741 3.07312 3.09435 3.12556 3.13698 Alpha virt. eigenvalues -- 3.15793 3.17582 3.18815 3.19935 3.21292 Alpha virt. eigenvalues -- 3.22631 3.24871 3.25342 3.27287 3.28552 Alpha virt. eigenvalues -- 3.31575 3.32299 3.33681 3.34578 3.36353 Alpha virt. eigenvalues -- 3.37650 3.37874 3.39894 3.40860 3.41934 Alpha virt. eigenvalues -- 3.43608 3.45778 3.46169 3.47065 3.48812 Alpha virt. eigenvalues -- 3.49748 3.50499 3.51544 3.54023 3.55369 Alpha virt. eigenvalues -- 3.56016 3.56555 3.59290 3.60416 3.62423 Alpha virt. eigenvalues -- 3.63101 3.64568 3.65903 3.66895 3.67671 Alpha virt. eigenvalues -- 3.69215 3.69788 3.70671 3.72102 3.73408 Alpha virt. eigenvalues -- 3.74997 3.75887 3.77044 3.78617 3.80913 Alpha virt. eigenvalues -- 3.81148 3.82726 3.83675 3.84219 3.86291 Alpha virt. eigenvalues -- 3.88114 3.90303 3.91784 3.92837 3.94004 Alpha virt. eigenvalues -- 3.94567 3.96354 3.99075 3.99732 4.00757 Alpha virt. eigenvalues -- 4.01686 4.02786 4.03619 4.06348 4.06677 Alpha virt. eigenvalues -- 4.07383 4.09375 4.10437 4.12081 4.12270 Alpha virt. eigenvalues -- 4.13218 4.15937 4.16965 4.18746 4.20825 Alpha virt. eigenvalues -- 4.21060 4.23612 4.24344 4.26569 4.27366 Alpha virt. eigenvalues -- 4.27895 4.30195 4.31935 4.32936 4.33664 Alpha virt. eigenvalues -- 4.35788 4.37748 4.39461 4.40394 4.40806 Alpha virt. eigenvalues -- 4.42917 4.44924 4.47079 4.48552 4.49306 Alpha virt. eigenvalues -- 4.50879 4.51457 4.54332 4.55441 4.56958 Alpha virt. eigenvalues -- 4.58186 4.59795 4.60341 4.61620 4.62501 Alpha virt. eigenvalues -- 4.63162 4.63891 4.64845 4.66708 4.69955 Alpha virt. eigenvalues -- 4.71126 4.72147 4.76858 4.77520 4.81142 Alpha virt. eigenvalues -- 4.82218 4.83156 4.84480 4.86147 4.88194 Alpha virt. eigenvalues -- 4.89951 4.90871 4.92661 4.93690 4.95084 Alpha virt. eigenvalues -- 4.97564 4.98783 4.99669 5.02087 5.03684 Alpha virt. eigenvalues -- 5.05429 5.06039 5.09808 5.10062 5.11078 Alpha virt. eigenvalues -- 5.12436 5.12978 5.16414 5.18146 5.20053 Alpha virt. eigenvalues -- 5.20467 5.22521 5.23502 5.26083 5.26711 Alpha virt. eigenvalues -- 5.27005 5.31600 5.31707 5.33798 5.37505 Alpha virt. eigenvalues -- 5.41030 5.42315 5.43299 5.44336 5.45305 Alpha virt. eigenvalues -- 5.49999 5.50733 5.53823 5.58447 5.62015 Alpha virt. eigenvalues -- 5.63043 5.66758 5.67547 5.71100 5.72601 Alpha virt. eigenvalues -- 5.75561 5.79536 5.86373 5.87374 5.90995 Alpha virt. eigenvalues -- 5.93251 5.94969 5.96269 5.98202 6.00477 Alpha virt. eigenvalues -- 6.01714 6.05698 6.07691 6.10989 6.13175 Alpha virt. eigenvalues -- 6.19249 6.23577 6.25897 6.29001 6.33844 Alpha virt. eigenvalues -- 6.37063 6.42399 6.47837 6.48052 6.49425 Alpha virt. eigenvalues -- 6.51097 6.54110 6.55752 6.57633 6.61637 Alpha virt. eigenvalues -- 6.62447 6.65167 6.66837 6.69054 6.71204 Alpha virt. eigenvalues -- 6.72709 6.74882 6.76178 6.78420 6.81016 Alpha virt. eigenvalues -- 6.89854 6.91463 6.92578 6.93861 6.97008 Alpha virt. eigenvalues -- 6.98956 7.01664 7.03113 7.04966 7.07189 Alpha virt. eigenvalues -- 7.09224 7.09754 7.13259 7.17681 7.21890 Alpha virt. eigenvalues -- 7.24285 7.31184 7.33364 7.36451 7.45588 Alpha virt. eigenvalues -- 7.47710 7.54176 7.65254 7.68405 7.72740 Alpha virt. eigenvalues -- 7.81372 7.92633 8.01221 8.24097 8.39438 Alpha virt. eigenvalues -- 8.43345 14.16058 14.92699 15.32466 15.78495 Alpha virt. eigenvalues -- 17.22006 17.48587 18.00133 18.66462 19.22604 Beta occ. eigenvalues -- -19.35551 -19.33670 -19.31692 -19.29191 -10.36611 Beta occ. eigenvalues -- -10.35553 -10.30526 -10.29121 -10.28545 -1.27304 Beta occ. eigenvalues -- -1.23446 -1.05670 -0.96631 -0.89621 -0.85212 Beta occ. eigenvalues -- -0.78992 -0.73730 -0.68970 -0.63248 -0.62569 Beta occ. eigenvalues -- -0.57998 -0.57444 -0.55772 -0.54835 -0.52945 Beta occ. eigenvalues -- -0.50130 -0.48992 -0.47907 -0.46197 -0.46070 Beta occ. eigenvalues -- -0.45114 -0.44000 -0.41571 -0.40171 -0.39255 Beta occ. eigenvalues -- -0.32148 Beta virt. eigenvalues -- -0.05025 0.02917 0.03260 0.03525 0.04632 Beta virt. eigenvalues -- 0.05255 0.05399 0.05951 0.06631 0.06962 Beta virt. eigenvalues -- 0.07736 0.08354 0.08788 0.09805 0.10336 Beta virt. eigenvalues -- 0.11010 0.11480 0.11944 0.12293 0.12936 Beta virt. eigenvalues -- 0.13477 0.13644 0.14313 0.14446 0.14980 Beta virt. eigenvalues -- 0.15374 0.15753 0.16007 0.16435 0.16855 Beta virt. eigenvalues -- 0.18015 0.18834 0.19731 0.19971 0.20024 Beta virt. eigenvalues -- 0.20844 0.21565 0.21709 0.22096 0.22814 Beta virt. eigenvalues -- 0.23493 0.24121 0.24212 0.24863 0.24961 Beta virt. eigenvalues -- 0.25589 0.26367 0.26520 0.27031 0.27381 Beta virt. eigenvalues -- 0.28650 0.29076 0.29202 0.29601 0.30082 Beta virt. eigenvalues -- 0.30739 0.31132 0.32268 0.32736 0.33061 Beta virt. eigenvalues -- 0.33703 0.34390 0.34636 0.34937 0.35323 Beta virt. eigenvalues -- 0.35808 0.36019 0.36423 0.37253 0.37699 Beta virt. eigenvalues -- 0.37993 0.38428 0.38707 0.39546 0.39942 Beta virt. eigenvalues -- 0.40736 0.41156 0.41459 0.41627 0.42192 Beta virt. eigenvalues -- 0.42430 0.42598 0.43594 0.43967 0.44864 Beta virt. eigenvalues -- 0.45222 0.45717 0.45937 0.46358 0.47084 Beta virt. eigenvalues -- 0.47278 0.48053 0.48765 0.49087 0.49601 Beta virt. eigenvalues -- 0.50138 0.51121 0.51511 0.51865 0.52117 Beta virt. eigenvalues -- 0.52824 0.53775 0.53901 0.54693 0.55040 Beta virt. eigenvalues -- 0.55483 0.56330 0.56731 0.57212 0.57706 Beta virt. eigenvalues -- 0.58241 0.59249 0.59890 0.60526 0.60793 Beta virt. eigenvalues -- 0.61477 0.61750 0.62873 0.63376 0.64363 Beta virt. eigenvalues -- 0.65202 0.65648 0.67122 0.67765 0.68155 Beta virt. eigenvalues -- 0.69924 0.70589 0.71095 0.71727 0.72573 Beta virt. eigenvalues -- 0.72785 0.73484 0.74639 0.76647 0.77024 Beta virt. eigenvalues -- 0.77903 0.78342 0.78589 0.79580 0.80328 Beta virt. eigenvalues -- 0.80910 0.81196 0.81538 0.82404 0.82513 Beta virt. eigenvalues -- 0.83268 0.83997 0.85162 0.85379 0.86175 Beta virt. eigenvalues -- 0.86698 0.87448 0.87720 0.88129 0.88724 Beta virt. eigenvalues -- 0.89475 0.89752 0.91715 0.92079 0.92339 Beta virt. eigenvalues -- 0.92561 0.93803 0.94514 0.94609 0.94826 Beta virt. eigenvalues -- 0.95159 0.95401 0.96862 0.97194 0.97886 Beta virt. eigenvalues -- 0.98827 0.99324 1.00052 1.00861 1.01213 Beta virt. eigenvalues -- 1.01521 1.02073 1.03477 1.04753 1.05380 Beta virt. eigenvalues -- 1.05714 1.06454 1.06740 1.07096 1.08352 Beta virt. eigenvalues -- 1.08603 1.09182 1.10009 1.10213 1.11196 Beta virt. eigenvalues -- 1.12057 1.13000 1.13249 1.14091 1.14524 Beta virt. eigenvalues -- 1.15312 1.16047 1.16378 1.17415 1.18384 Beta virt. eigenvalues -- 1.19093 1.20124 1.21359 1.21561 1.22023 Beta virt. eigenvalues -- 1.22675 1.23531 1.23558 1.24649 1.25481 Beta virt. eigenvalues -- 1.26254 1.27183 1.28061 1.28727 1.28962 Beta virt. eigenvalues -- 1.30419 1.30681 1.31118 1.33188 1.33887 Beta virt. eigenvalues -- 1.34306 1.35534 1.36420 1.37206 1.37720 Beta virt. eigenvalues -- 1.38337 1.39302 1.40891 1.41781 1.42099 Beta virt. eigenvalues -- 1.43075 1.43914 1.45714 1.46307 1.47022 Beta virt. eigenvalues -- 1.47212 1.47894 1.48858 1.49069 1.50110 Beta virt. eigenvalues -- 1.50897 1.51044 1.52294 1.52829 1.54273 Beta virt. eigenvalues -- 1.54478 1.55831 1.56270 1.56951 1.57639 Beta virt. eigenvalues -- 1.58708 1.59178 1.59674 1.60238 1.61063 Beta virt. eigenvalues -- 1.61315 1.62172 1.62621 1.62756 1.64128 Beta virt. eigenvalues -- 1.64538 1.65077 1.66161 1.66494 1.66947 Beta virt. eigenvalues -- 1.68035 1.68962 1.69923 1.70784 1.72178 Beta virt. eigenvalues -- 1.73099 1.73144 1.74668 1.75021 1.75918 Beta virt. eigenvalues -- 1.77245 1.77808 1.78886 1.80546 1.81244 Beta virt. eigenvalues -- 1.82280 1.82850 1.84046 1.84679 1.85748 Beta virt. eigenvalues -- 1.85934 1.86766 1.88410 1.89252 1.89858 Beta virt. eigenvalues -- 1.90546 1.91322 1.92555 1.93170 1.93718 Beta virt. eigenvalues -- 1.94364 1.96136 1.96604 1.97224 1.99116 Beta virt. eigenvalues -- 1.99817 2.00900 2.03384 2.04339 2.05960 Beta virt. eigenvalues -- 2.07494 2.08751 2.08944 2.09863 2.10397 Beta virt. eigenvalues -- 2.12204 2.12667 2.13188 2.13772 2.15070 Beta virt. eigenvalues -- 2.16053 2.17187 2.18326 2.19013 2.20366 Beta virt. eigenvalues -- 2.21113 2.22171 2.24545 2.25626 2.26585 Beta virt. eigenvalues -- 2.26872 2.27850 2.29584 2.30816 2.32253 Beta virt. eigenvalues -- 2.32742 2.34257 2.35052 2.36694 2.37816 Beta virt. eigenvalues -- 2.38652 2.39846 2.42167 2.43540 2.44587 Beta virt. eigenvalues -- 2.45974 2.46811 2.47602 2.49764 2.50843 Beta virt. eigenvalues -- 2.51098 2.53326 2.55916 2.56461 2.57687 Beta virt. eigenvalues -- 2.60367 2.60808 2.61643 2.65034 2.66287 Beta virt. eigenvalues -- 2.67916 2.69758 2.71123 2.73692 2.74134 Beta virt. eigenvalues -- 2.76242 2.77976 2.80147 2.80517 2.83419 Beta virt. eigenvalues -- 2.84502 2.85350 2.86124 2.90143 2.92508 Beta virt. eigenvalues -- 2.93824 2.95890 2.96310 2.99162 3.00681 Beta virt. eigenvalues -- 3.02112 3.04079 3.07725 3.09640 3.12729 Beta virt. eigenvalues -- 3.13973 3.15987 3.17894 3.19084 3.20146 Beta virt. eigenvalues -- 3.21522 3.22878 3.25184 3.25617 3.27594 Beta virt. eigenvalues -- 3.28807 3.31981 3.32586 3.33851 3.34785 Beta virt. eigenvalues -- 3.36700 3.37869 3.38383 3.40059 3.41047 Beta virt. eigenvalues -- 3.42167 3.43904 3.46046 3.46445 3.47247 Beta virt. eigenvalues -- 3.49190 3.50084 3.50696 3.51922 3.54466 Beta virt. eigenvalues -- 3.55531 3.56214 3.56789 3.59529 3.60721 Beta virt. eigenvalues -- 3.62697 3.63267 3.64912 3.66103 3.67029 Beta virt. eigenvalues -- 3.67954 3.69436 3.69931 3.70997 3.72222 Beta virt. eigenvalues -- 3.73539 3.75145 3.75986 3.77172 3.78959 Beta virt. eigenvalues -- 3.81281 3.81326 3.83084 3.84018 3.84783 Beta virt. eigenvalues -- 3.86486 3.88340 3.90936 3.92132 3.93013 Beta virt. eigenvalues -- 3.94492 3.94869 3.96669 3.99338 3.99897 Beta virt. eigenvalues -- 4.01019 4.01910 4.03068 4.03826 4.06527 Beta virt. eigenvalues -- 4.06885 4.07604 4.09828 4.10696 4.12307 Beta virt. eigenvalues -- 4.12670 4.13519 4.16267 4.17143 4.19093 Beta virt. eigenvalues -- 4.21103 4.21401 4.23934 4.24762 4.26738 Beta virt. eigenvalues -- 4.27652 4.28138 4.30630 4.32239 4.33200 Beta virt. eigenvalues -- 4.33946 4.36343 4.38049 4.39716 4.40524 Beta virt. eigenvalues -- 4.41038 4.43396 4.45525 4.47289 4.48856 Beta virt. eigenvalues -- 4.49598 4.51132 4.51760 4.54609 4.55556 Beta virt. eigenvalues -- 4.57046 4.58385 4.60054 4.60616 4.61714 Beta virt. eigenvalues -- 4.62661 4.63367 4.63996 4.65000 4.66979 Beta virt. eigenvalues -- 4.70117 4.71376 4.72411 4.77191 4.77882 Beta virt. eigenvalues -- 4.81293 4.82350 4.83429 4.84720 4.86308 Beta virt. eigenvalues -- 4.88432 4.90106 4.91047 4.92825 4.93836 Beta virt. eigenvalues -- 4.95246 4.97645 4.98965 4.99823 5.02167 Beta virt. eigenvalues -- 5.03950 5.05588 5.06189 5.09953 5.10208 Beta virt. eigenvalues -- 5.11249 5.12597 5.13110 5.16578 5.18363 Beta virt. eigenvalues -- 5.20149 5.20682 5.22673 5.23644 5.26231 Beta virt. eigenvalues -- 5.26812 5.27355 5.31715 5.31902 5.33930 Beta virt. eigenvalues -- 5.37665 5.41169 5.42460 5.43580 5.44510 Beta virt. eigenvalues -- 5.45501 5.50099 5.50891 5.54041 5.58521 Beta virt. eigenvalues -- 5.62277 5.63275 5.67008 5.68017 5.71495 Beta virt. eigenvalues -- 5.72871 5.75709 5.79767 5.86660 5.87857 Beta virt. eigenvalues -- 5.91467 5.93501 5.95043 5.96368 5.98289 Beta virt. eigenvalues -- 6.00610 6.02000 6.05915 6.07930 6.11624 Beta virt. eigenvalues -- 6.13447 6.19850 6.24305 6.26410 6.29464 Beta virt. eigenvalues -- 6.34120 6.37326 6.43049 6.48135 6.48213 Beta virt. eigenvalues -- 6.49605 6.51240 6.54445 6.55900 6.58299 Beta virt. eigenvalues -- 6.62333 6.63323 6.65811 6.67966 6.69904 Beta virt. eigenvalues -- 6.71825 6.73409 6.75381 6.76925 6.78833 Beta virt. eigenvalues -- 6.81989 6.90130 6.92236 6.92878 6.94162 Beta virt. eigenvalues -- 6.98216 6.99601 7.02261 7.04192 7.06512 Beta virt. eigenvalues -- 7.08174 7.10000 7.10290 7.14761 7.18424 Beta virt. eigenvalues -- 7.23551 7.24909 7.31744 7.34681 7.37466 Beta virt. eigenvalues -- 7.46329 7.48717 7.55666 7.66052 7.69729 Beta virt. eigenvalues -- 7.73356 7.81774 7.93691 8.02961 8.24216 Beta virt. eigenvalues -- 8.39667 8.43833 14.17475 14.92995 15.32629 Beta virt. eigenvalues -- 15.78797 17.22222 17.48725 18.00419 18.66752 Beta virt. eigenvalues -- 19.22771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.115065 0.339037 0.359536 0.485460 -0.238083 -0.115353 2 H 0.339037 0.442931 -0.006551 -0.037019 -0.027927 0.012466 3 H 0.359536 -0.006551 0.352018 0.000396 0.041028 -0.007708 4 H 0.485460 -0.037019 0.000396 0.471927 -0.062507 -0.033737 5 C -0.238083 -0.027927 0.041028 -0.062507 5.748979 0.348230 6 H -0.115353 0.012466 -0.007708 -0.033737 0.348230 0.580876 7 C 0.026602 -0.050415 -0.046131 0.022627 -0.198236 -0.059169 8 H 0.005667 -0.005865 0.000141 0.002534 -0.006013 -0.058444 9 C -0.020457 0.005690 0.010654 -0.008836 0.014319 0.029369 10 H 0.006187 0.012345 0.000075 -0.005634 -0.015351 0.009989 11 H -0.022918 -0.018924 -0.003515 0.003894 0.014373 -0.003823 12 C -0.002383 0.004304 -0.000725 -0.000854 -0.009563 0.002043 13 H 0.000772 0.000263 0.000116 0.000057 0.000730 0.000211 14 H 0.000220 0.000316 -0.000223 0.000026 0.000995 0.000077 15 H 0.000889 0.000455 0.000148 -0.000077 -0.004254 -0.000186 16 O 0.076770 0.025648 -0.002031 0.003596 -0.161897 -0.069514 17 O -0.014245 -0.000573 -0.001107 -0.000612 0.057771 0.004260 18 H -0.001261 0.000086 -0.000237 -0.000194 -0.002134 -0.003426 19 O 0.021853 0.004410 0.014560 -0.002481 -0.013573 -0.016173 20 O -0.004068 -0.000144 0.004783 0.001118 0.047816 -0.008354 7 8 9 10 11 12 1 C 0.026602 0.005667 -0.020457 0.006187 -0.022918 -0.002383 2 H -0.050415 -0.005865 0.005690 0.012345 -0.018924 0.004304 3 H -0.046131 0.000141 0.010654 0.000075 -0.003515 -0.000725 4 H 0.022627 0.002534 -0.008836 -0.005634 0.003894 -0.000854 5 C -0.198236 -0.006013 0.014319 -0.015351 0.014373 -0.009563 6 H -0.059169 -0.058444 0.029369 0.009989 -0.003823 0.002043 7 C 6.826513 0.021860 -0.403737 -0.153360 0.014462 0.036065 8 H 0.021860 0.586148 -0.097245 -0.037940 0.037870 -0.042412 9 C -0.403737 -0.097245 6.101563 0.479065 0.374236 -0.148556 10 H -0.153360 -0.037940 0.479065 0.458753 -0.078604 -0.003360 11 H 0.014462 0.037870 0.374236 -0.078604 0.531377 -0.096498 12 C 0.036065 -0.042412 -0.148556 -0.003360 -0.096498 6.126245 13 H -0.001617 -0.006079 0.008098 0.004680 -0.012367 0.389969 14 H -0.019400 -0.001714 -0.049411 -0.006177 -0.003449 0.453456 15 H 0.005199 -0.010774 0.000639 -0.008610 -0.000686 0.377957 16 O 0.060698 -0.014637 0.011717 -0.011870 -0.004390 0.006914 17 O -0.228628 0.027468 0.007888 0.028240 -0.003444 0.005776 18 H 0.020160 0.008633 -0.001744 -0.000017 -0.001175 -0.001665 19 O -0.400417 0.026668 0.101012 0.016520 -0.015247 0.017120 20 O -0.212752 0.014475 0.003204 0.002244 -0.008527 -0.004075 13 14 15 16 17 18 1 C 0.000772 0.000220 0.000889 0.076770 -0.014245 -0.001261 2 H 0.000263 0.000316 0.000455 0.025648 -0.000573 0.000086 3 H 0.000116 -0.000223 0.000148 -0.002031 -0.001107 -0.000237 4 H 0.000057 0.000026 -0.000077 0.003596 -0.000612 -0.000194 5 C 0.000730 0.000995 -0.004254 -0.161897 0.057771 -0.002134 6 H 0.000211 0.000077 -0.000186 -0.069514 0.004260 -0.003426 7 C -0.001617 -0.019400 0.005199 0.060698 -0.228628 0.020160 8 H -0.006079 -0.001714 -0.010774 -0.014637 0.027468 0.008633 9 C 0.008098 -0.049411 0.000639 0.011717 0.007888 -0.001744 10 H 0.004680 -0.006177 -0.008610 -0.011870 0.028240 -0.000017 11 H -0.012367 -0.003449 -0.000686 -0.004390 -0.003444 -0.001175 12 C 0.389969 0.453456 0.377957 0.006914 0.005776 -0.001665 13 H 0.348030 -0.005519 0.006385 -0.000897 0.000650 -0.000723 14 H -0.005519 0.387449 -0.001041 0.001114 0.000625 0.000069 15 H 0.006385 -0.001041 0.362828 0.002783 0.004935 -0.000139 16 O -0.000897 0.001114 0.002783 8.786897 -0.229933 0.000644 17 O 0.000650 0.000625 0.004935 -0.229933 8.869192 -0.005260 18 H -0.000723 0.000069 -0.000139 0.000644 -0.005260 0.596017 19 O -0.002498 0.003212 -0.005698 0.009869 0.017453 0.042600 20 O 0.001902 0.000278 -0.001318 0.003616 -0.003712 0.184020 19 20 1 C 0.021853 -0.004068 2 H 0.004410 -0.000144 3 H 0.014560 0.004783 4 H -0.002481 0.001118 5 C -0.013573 0.047816 6 H -0.016173 -0.008354 7 C -0.400417 -0.212752 8 H 0.026668 0.014475 9 C 0.101012 0.003204 10 H 0.016520 0.002244 11 H -0.015247 -0.008527 12 C 0.017120 -0.004075 13 H -0.002498 0.001902 14 H 0.003212 0.000278 15 H -0.005698 -0.001318 16 O 0.009869 0.003616 17 O 0.017453 -0.003712 18 H 0.042600 0.184020 19 O 8.933281 -0.195021 20 O -0.195021 8.469674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014805 -0.006172 -0.007307 0.007545 0.003162 -0.004316 2 H -0.006172 -0.000134 -0.001522 -0.000204 0.007280 0.001962 3 H -0.007307 -0.001522 0.007420 -0.000729 0.001852 -0.003879 4 H 0.007545 -0.000204 -0.000729 0.001335 -0.002645 -0.001451 5 C 0.003162 0.007280 0.001852 -0.002645 0.015305 -0.003541 6 H -0.004316 0.001962 -0.003879 -0.001451 -0.003541 0.024973 7 C 0.009380 0.000068 0.001818 -0.000302 -0.047579 -0.027154 8 H -0.000068 -0.000762 -0.000886 -0.000071 0.009195 -0.007336 9 C -0.003591 -0.001423 0.002841 0.000496 0.009505 -0.002655 10 H -0.001602 -0.000048 -0.000451 0.000125 0.003613 0.000681 11 H 0.000479 -0.000128 0.000740 -0.000105 0.000990 0.000036 12 C -0.000448 -0.000094 0.000042 -0.000040 -0.002568 0.000174 13 H -0.000171 0.000009 0.000022 -0.000007 -0.000120 -0.000034 14 H 0.000134 0.000093 -0.000127 0.000004 0.000209 0.000127 15 H -0.000336 -0.000134 0.000023 0.000015 0.000782 -0.000111 16 O 0.001452 -0.000305 -0.000384 0.000161 -0.005393 -0.001380 17 O 0.000959 0.001744 -0.001368 -0.000418 0.020605 0.018103 18 H -0.000086 -0.000069 0.000136 0.000000 -0.000609 -0.001059 19 O -0.001793 -0.000452 0.000592 0.000211 0.003416 -0.001895 20 O 0.000117 0.000191 -0.001219 -0.000016 0.005094 0.005334 7 8 9 10 11 12 1 C 0.009380 -0.000068 -0.003591 -0.001602 0.000479 -0.000448 2 H 0.000068 -0.000762 -0.001423 -0.000048 -0.000128 -0.000094 3 H 0.001818 -0.000886 0.002841 -0.000451 0.000740 0.000042 4 H -0.000302 -0.000071 0.000496 0.000125 -0.000105 -0.000040 5 C -0.047579 0.009195 0.009505 0.003613 0.000990 -0.002568 6 H -0.027154 -0.007336 -0.002655 0.000681 0.000036 0.000174 7 C 0.895513 -0.007604 -0.049327 -0.019143 -0.014674 0.029417 8 H -0.007604 -0.060346 0.008867 0.004646 -0.001327 -0.001545 9 C -0.049327 0.008867 -0.014385 -0.001530 0.011927 -0.010943 10 H -0.019143 0.004646 -0.001530 0.006357 0.003345 -0.006357 11 H -0.014674 -0.001327 0.011927 0.003345 0.003044 0.001015 12 C 0.029417 -0.001545 -0.010943 -0.006357 0.001015 0.015889 13 H -0.001260 -0.000711 0.001342 0.000036 -0.000087 -0.000316 14 H -0.001745 0.000514 -0.001534 0.000995 -0.000311 -0.000449 15 H -0.004403 -0.000327 0.003819 0.001055 0.000275 -0.001516 16 O 0.013659 0.003019 -0.003165 -0.003429 0.000268 0.000910 17 O -0.135427 -0.058746 0.006313 0.006591 -0.000296 -0.002236 18 H 0.008343 -0.000433 -0.000258 0.000021 -0.000034 -0.000200 19 O -0.088102 0.002274 0.012725 0.002153 0.003143 -0.005429 20 O -0.025360 0.002840 -0.001652 0.000076 0.000600 -0.000086 13 14 15 16 17 18 1 C -0.000171 0.000134 -0.000336 0.001452 0.000959 -0.000086 2 H 0.000009 0.000093 -0.000134 -0.000305 0.001744 -0.000069 3 H 0.000022 -0.000127 0.000023 -0.000384 -0.001368 0.000136 4 H -0.000007 0.000004 0.000015 0.000161 -0.000418 0.000000 5 C -0.000120 0.000209 0.000782 -0.005393 0.020605 -0.000609 6 H -0.000034 0.000127 -0.000111 -0.001380 0.018103 -0.001059 7 C -0.001260 -0.001745 -0.004403 0.013659 -0.135427 0.008343 8 H -0.000711 0.000514 -0.000327 0.003019 -0.058746 -0.000433 9 C 0.001342 -0.001534 0.003819 -0.003165 0.006313 -0.000258 10 H 0.000036 0.000995 0.001055 -0.003429 0.006591 0.000021 11 H -0.000087 -0.000311 0.000275 0.000268 -0.000296 -0.000034 12 C -0.000316 -0.000449 -0.001516 0.000910 -0.002236 -0.000200 13 H 0.000010 0.000234 -0.000158 0.000014 0.000265 0.000022 14 H 0.000234 -0.000792 0.000323 -0.000170 0.000687 -0.000040 15 H -0.000158 0.000323 -0.000232 -0.000363 0.000634 0.000029 16 O 0.000014 -0.000170 -0.000363 0.079381 -0.039257 -0.000011 17 O 0.000265 0.000687 0.000634 -0.039257 0.591574 -0.001237 18 H 0.000022 -0.000040 0.000029 -0.000011 -0.001237 0.003156 19 O 0.000579 0.000418 0.000406 -0.002164 0.011423 -0.001215 20 O -0.000029 0.000124 -0.000037 -0.000056 0.003675 -0.001689 19 20 1 C -0.001793 0.000117 2 H -0.000452 0.000191 3 H 0.000592 -0.001219 4 H 0.000211 -0.000016 5 C 0.003416 0.005094 6 H -0.001895 0.005334 7 C -0.088102 -0.025360 8 H 0.002274 0.002840 9 C 0.012725 -0.001652 10 H 0.002153 0.000076 11 H 0.003143 0.000600 12 C -0.005429 -0.000086 13 H 0.000579 -0.000029 14 H 0.000418 0.000124 15 H 0.000406 -0.000037 16 O -0.002164 -0.000056 17 O 0.011423 0.003675 18 H -0.001215 -0.001689 19 O 0.163639 -0.005863 20 O -0.005863 0.010042 Mulliken charges and spin densities: 1 2 1 C -1.019291 0.012144 2 H 0.299464 -0.000100 3 H 0.284773 -0.002385 4 H 0.160315 0.003903 5 C 0.465298 0.018551 6 H 0.388365 -0.003421 7 C 0.739678 0.536117 8 H 0.549658 -0.108807 9 C -0.417469 -0.032629 10 H 0.302822 -0.002864 11 H 0.297354 0.008900 12 C -1.109759 0.015219 13 H 0.267837 -0.000360 14 H 0.239094 -0.001306 15 H 0.270564 -0.000255 16 O -0.495096 0.042786 17 O -0.536743 0.423587 18 H 0.165748 0.004768 19 O -0.557451 0.094065 20 O -0.295161 -0.007914 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.274738 0.013562 5 C 0.853663 0.015131 7 C 0.739678 0.536117 9 C 0.182706 -0.026593 12 C -0.332264 0.013298 16 O -0.495096 0.042786 17 O 0.012915 0.314780 19 O -0.557451 0.094065 20 O -0.129413 -0.003145 Electronic spatial extent (au): = 1276.8624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8025 Y= 0.5286 Z= -1.6449 Tot= 2.4968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6372 YY= -54.1022 ZZ= -56.7997 XY= 1.5572 XZ= -6.2547 YZ= 6.3456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5425 YY= 1.0775 ZZ= -1.6200 XY= 1.5572 XZ= -6.2547 YZ= 6.3456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6217 YYY= 13.4054 ZZZ= -1.8077 XYY= -6.5976 XXY= 6.7736 XXZ= -2.9380 XZZ= -4.9448 YZZ= 9.6910 YYZ= 11.3618 XYZ= -2.8675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -744.8197 YYYY= -468.4972 ZZZZ= -379.7045 XXXY= -8.3890 XXXZ= -0.2697 YYYX= -22.2826 YYYZ= 31.8687 ZZZX= -3.3876 ZZZY= 4.4085 XXYY= -200.4520 XXZZ= -188.9763 YYZZ= -133.8283 XXYZ= 7.5006 YYXZ= -8.2623 ZZXY= -6.0654 N-N= 5.137799673728D+02 E-N=-2.194342101885D+03 KE= 4.949794785709D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00491 5.51658 1.96845 1.84013 2 H(1) -0.00023 -1.04497 -0.37287 -0.34857 3 H(1) 0.00027 1.21474 0.43345 0.40519 4 H(1) 0.00222 9.93585 3.54536 3.31424 5 C(13) -0.01561 -17.55274 -6.26326 -5.85497 6 H(1) -0.00023 -1.04085 -0.37140 -0.34719 7 C(13) 0.04460 50.13885 17.89079 16.72452 8 H(1) -0.01656 -74.01632 -26.41086 -24.68919 9 C(13) -0.00573 -6.43603 -2.29654 -2.14683 10 H(1) 0.00062 2.79256 0.99646 0.93150 11 H(1) 0.01139 50.91976 18.16944 16.98500 12 C(13) 0.00824 9.26632 3.30645 3.09091 13 H(1) -0.00024 -1.09510 -0.39076 -0.36529 14 H(1) -0.00019 -0.83418 -0.29766 -0.27825 15 H(1) -0.00020 -0.87630 -0.31269 -0.29230 16 O(17) 0.04292 -26.01514 -9.28285 -8.67772 17 O(17) 0.03789 -22.96661 -8.19506 -7.66084 18 H(1) 0.00165 7.39619 2.63915 2.46710 19 O(17) 0.01917 -11.61789 -4.14555 -3.87531 20 O(17) 0.02643 -16.02055 -5.71653 -5.34388 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001495 -0.007202 0.008696 2 Atom -0.001375 -0.000598 0.001973 3 Atom -0.001336 -0.004474 0.005810 4 Atom 0.002382 -0.003346 0.000965 5 Atom 0.055770 -0.030901 -0.024869 6 Atom 0.004039 0.000155 -0.004194 7 Atom -0.273813 -0.305386 0.579199 8 Atom 0.002582 -0.080973 0.078391 9 Atom -0.001910 -0.002895 0.004805 10 Atom -0.005845 0.009850 -0.004004 11 Atom -0.002653 -0.000443 0.003096 12 Atom 0.015425 -0.006428 -0.008997 13 Atom 0.006599 -0.002919 -0.003680 14 Atom 0.001922 0.000235 -0.002158 15 Atom 0.004554 -0.002123 -0.002431 16 Atom 0.248625 -0.070054 -0.178571 17 Atom 1.365001 -0.955647 -0.409354 18 Atom -0.004820 0.007873 -0.003053 19 Atom -0.131396 -0.232514 0.363910 20 Atom -0.012778 -0.001620 0.014397 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006770 -0.013444 0.008240 2 Atom -0.002242 -0.002830 0.004479 3 Atom -0.000170 -0.003763 -0.001086 4 Atom -0.000287 -0.002856 0.000667 5 Atom -0.035763 0.017471 -0.007624 6 Atom 0.007616 -0.001433 -0.003799 7 Atom 0.001476 -0.167806 0.003927 8 Atom -0.040810 0.111079 -0.044788 9 Atom 0.008360 0.008630 0.009039 10 Atom 0.003247 0.001896 0.004623 11 Atom 0.003681 0.004476 0.004686 12 Atom 0.006084 -0.002349 0.000253 13 Atom 0.001499 0.001293 -0.000094 14 Atom 0.003393 0.000772 0.000641 15 Atom 0.005161 -0.002691 -0.001839 16 Atom 0.206768 0.094865 0.013193 17 Atom -0.150718 1.126573 -0.076892 18 Atom -0.002357 0.001011 0.003833 19 Atom 0.110148 -0.327168 -0.189054 20 Atom -0.019634 0.000224 0.018537 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0118 -1.581 -0.564 -0.527 0.6733 0.7238 0.1508 1 C(13) Bbb -0.0101 -1.353 -0.483 -0.451 0.5037 -0.5983 0.6231 Bcc 0.0219 2.934 1.047 0.979 -0.5412 0.3436 0.7675 Baa -0.0040 -2.123 -0.757 -0.708 0.0727 0.8132 -0.5775 2 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.9140 0.1774 0.3648 Bcc 0.0069 3.691 1.317 1.231 -0.3991 0.5543 0.7304 Baa -0.0047 -2.527 -0.902 -0.843 0.2567 0.9478 0.1892 3 H(1) Bbb -0.0028 -1.474 -0.526 -0.492 0.8846 -0.3092 0.3492 Bcc 0.0075 4.001 1.428 1.334 -0.3894 -0.0777 0.9178 Baa -0.0035 -1.842 -0.657 -0.614 -0.0355 0.9845 -0.1717 4 H(1) Bbb -0.0012 -0.648 -0.231 -0.216 0.6219 0.1562 0.7673 Bcc 0.0047 2.490 0.888 0.831 0.7823 -0.0795 -0.6179 Baa -0.0439 -5.885 -2.100 -1.963 0.3243 0.9426 0.0800 5 C(13) Bbb -0.0285 -3.823 -1.364 -1.275 -0.2077 -0.0116 0.9781 Bcc 0.0723 9.708 3.464 3.238 0.9229 -0.3339 0.1920 Baa -0.0075 -3.995 -1.426 -1.333 -0.3741 0.6840 0.6263 6 H(1) Bbb -0.0033 -1.752 -0.625 -0.585 0.5452 -0.3841 0.7452 Bcc 0.0108 5.748 2.051 1.917 0.7502 0.6202 -0.2292 Baa -0.3077 -41.291 -14.734 -13.773 0.7128 -0.6877 0.1379 7 C(13) Bbb -0.3033 -40.704 -14.524 -13.578 0.6762 0.7260 0.1253 Bcc 0.6110 81.995 29.258 27.351 -0.1863 0.0039 0.9825 Baa -0.0976 -52.075 -18.582 -17.370 0.3849 0.9229 -0.0081 8 H(1) Bbb -0.0746 -39.786 -14.197 -13.271 0.7248 -0.3077 -0.6164 Bcc 0.1722 91.861 32.778 30.642 0.5714 -0.2314 0.7874 Baa -0.0108 -1.455 -0.519 -0.485 -0.6254 0.7736 -0.1020 9 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 -0.5860 -0.3793 0.7161 Bcc 0.0179 2.401 0.857 0.801 0.5153 0.5076 0.6905 Baa -0.0070 -3.757 -1.341 -1.253 0.8690 -0.0319 -0.4938 10 H(1) Bbb -0.0050 -2.647 -0.944 -0.883 0.4521 -0.3546 0.8185 Bcc 0.0120 6.404 2.285 2.136 0.2012 0.9345 0.2937 Baa -0.0056 -2.975 -1.062 -0.992 0.8770 -0.4258 -0.2225 11 H(1) Bbb -0.0036 -1.913 -0.683 -0.638 0.1939 0.7374 -0.6470 Bcc 0.0092 4.889 1.744 1.631 0.4396 0.5243 0.7293 Baa -0.0096 -1.290 -0.460 -0.430 0.1867 -0.4266 0.8850 12 C(13) Bbb -0.0076 -1.017 -0.363 -0.339 -0.1833 0.8698 0.4580 Bcc 0.0172 2.307 0.823 0.769 0.9652 0.2477 -0.0842 Baa -0.0039 -2.100 -0.749 -0.700 -0.1605 0.3231 0.9327 13 H(1) Bbb -0.0030 -1.624 -0.580 -0.542 -0.0995 0.9348 -0.3410 Bcc 0.0070 3.724 1.329 1.242 0.9820 0.1476 0.1178 Baa -0.0024 -1.294 -0.462 -0.432 -0.5716 0.7860 -0.2356 14 H(1) Bbb -0.0023 -1.225 -0.437 -0.409 -0.2571 0.1011 0.9611 Bcc 0.0047 2.519 0.899 0.840 0.7792 0.6099 0.1443 Baa -0.0050 -2.665 -0.951 -0.889 -0.4254 0.8852 0.1882 15 H(1) Bbb -0.0033 -1.785 -0.637 -0.595 0.3427 -0.0349 0.9388 Bcc 0.0083 4.449 1.588 1.484 0.8376 0.4639 -0.2885 Baa -0.2144 15.512 5.535 5.174 -0.3692 0.4548 0.8105 16 O(17) Bbb -0.1512 10.940 3.904 3.649 -0.2709 0.7816 -0.5619 Bcc 0.3656 -26.453 -9.439 -8.824 0.8890 0.4270 0.1653 Baa -0.9667 69.947 24.959 23.332 -0.0825 0.9510 0.2979 17 O(17) Bbb -0.9551 69.108 24.659 23.052 -0.4321 -0.3035 0.8492 Bcc 1.9217 -139.055 -49.618 -46.384 0.8981 -0.0587 0.4360 Baa -0.0064 -3.406 -1.216 -1.136 0.7813 0.2792 -0.5583 18 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.6088 -0.1435 0.7802 Bcc 0.0094 4.990 1.781 1.665 -0.1377 0.9495 0.2821 Baa -0.3065 22.180 7.914 7.398 0.7439 -0.6431 0.1817 19 O(17) Bbb -0.2784 20.144 7.188 6.719 0.5082 0.7210 0.4711 Bcc 0.5849 -42.324 -15.102 -14.118 -0.4339 -0.2581 0.8632 Baa -0.0308 2.229 0.795 0.744 0.7108 0.6496 -0.2699 20 O(17) Bbb 0.0011 -0.081 -0.029 -0.027 0.6455 -0.4499 0.6172 Bcc 0.0297 -2.148 -0.766 -0.717 -0.2795 0.6129 0.7391 --------------------------------------------------------------------------------- 1\1\GINC-NODE350\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,1.7026112103,-0.4229688158,-1.6003881759\H,1.3609129477, -1.4387014047,-1.7929516485\H,1.3335453403,0.2290945668,-2.3915402017\ H,2.7910654414,-0.4106188668,-1.6280396919\C,1.2112388071,0.0794288062 ,-0.2636222695\H,1.5966681557,1.0755726606,-0.0446054286\C,-0.32703735 18,0.1204683814,-0.0677711472\H,-0.0862394713,-0.0260854443,1.23233563 69\C,-1.1268368552,-1.0604952406,-0.5481880147\H,-0.5451036548,-1.9507 584271,-0.3075230736\H,-1.2068121874,-1.0150941456,-1.6388174104\C,-2. 5136258757,-1.1534239433,0.0791084461\H,-3.1231165773,-0.2871814593,-0 .1726604955\H,-3.0302262323,-2.0443348543,-0.2747871077\H,-2.439819334 2,-1.2168079941,1.1651353167\O,1.6019701173,-0.8254119475,0.7525235413 \O,0.9291927203,-0.3799305572,1.8885798136\H,-0.839637156,2.5756174654 ,0.9092533943\O,-0.9853508099,1.2701839173,-0.4228019418\O,-0.33310523 41,2.4193143029,0.1041574585\\Version=EM64L-G09RevD.01\State=2-A\HF=-4 97.8136507\S2=0.759494\S2-1=0.\S2A=0.750044\RMSD=5.267e-09\RMSF=1.217e -06\Dipole=-0.7029356,0.2156661,-0.6514012\Quadrupole=0.4894758,0.7157 389,-1.2052147,1.1566334,-4.6108495,4.7591778\PG=C01 [X(C5H11O4)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 5 days 4 hours 24 minutes 56.7 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:47:54 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.7026112103,-0.4229688158,-1.6003881759 H,0,1.3609129477,-1.4387014047,-1.7929516485 H,0,1.3335453403,0.2290945668,-2.3915402017 H,0,2.7910654414,-0.4106188668,-1.6280396919 C,0,1.2112388071,0.0794288062,-0.2636222695 H,0,1.5966681557,1.0755726606,-0.0446054286 C,0,-0.3270373518,0.1204683814,-0.0677711472 H,0,-0.0862394713,-0.0260854443,1.2323356369 C,0,-1.1268368552,-1.0604952406,-0.5481880147 H,0,-0.5451036548,-1.9507584271,-0.3075230736 H,0,-1.2068121874,-1.0150941456,-1.6388174104 C,0,-2.5136258757,-1.1534239433,0.0791084461 H,0,-3.1231165773,-0.2871814593,-0.1726604955 H,0,-3.0302262323,-2.0443348543,-0.2747871077 H,0,-2.4398193342,-1.2168079941,1.1651353167 O,0,1.6019701173,-0.8254119475,0.7525235413 O,0,0.9291927203,-0.3799305572,1.8885798136 H,0,-0.839637156,2.5756174654,0.9092533943 O,0,-0.9853508099,1.2701839173,-0.4228019418 O,0,-0.3331052341,2.4193143029,0.1041574585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5102 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5512 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4156 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3303 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.505 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3716 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2597 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5249 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3935 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9639 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4225 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8775 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6502 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.3931 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2611 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4751 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1172 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.5129 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.3081 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.4465 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.5184 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.0116 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.5365 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.6163 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.7693 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 117.7392 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.766 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 115.6065 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.6662 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.3104 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.6601 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.9266 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.5651 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.0252 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.1601 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.2422 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.4391 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.3406 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.5921 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.0727 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.3297 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.9533 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.3362 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.1108 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.1724 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.5043 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 176.911 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -59.322 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 54.9556 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -62.6174 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 61.1497 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.4272 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 56.2961 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.9369 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -65.6593 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 152.7657 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 43.31 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -89.9719 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -81.4286 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 169.1157 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 35.8338 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 34.0823 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -75.3734 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 151.3447 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.1224 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.0255 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -47.6339 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -15.3404 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 102.8785 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -134.596 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 39.2577 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -75.9374 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 160.7915 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -56.9686 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -172.1637 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 64.5652 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 176.4063 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 61.2112 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -62.06 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -47.7762 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 52.4821 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 175.0605 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -11.7382 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.1063 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -177.826 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -58.455 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.3344 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.2667 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.1042 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.4415 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.6262 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.9971 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 35.3169 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -96.277 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 1.702611 -0.422969 -1.600388 2 1 0 1.360913 -1.438701 -1.792952 3 1 0 1.333545 0.229095 -2.391540 4 1 0 2.791065 -0.410619 -1.628040 5 6 0 1.211239 0.079429 -0.263622 6 1 0 1.596668 1.075573 -0.044605 7 6 0 -0.327037 0.120468 -0.067771 8 1 0 -0.086239 -0.026085 1.232336 9 6 0 -1.126837 -1.060495 -0.548188 10 1 0 -0.545104 -1.950758 -0.307523 11 1 0 -1.206812 -1.015094 -1.638817 12 6 0 -2.513626 -1.153424 0.079108 13 1 0 -3.123117 -0.287181 -0.172660 14 1 0 -3.030226 -2.044335 -0.274787 15 1 0 -2.439819 -1.216808 1.165135 16 8 0 1.601970 -0.825412 0.752524 17 8 0 0.929193 -0.379931 1.888580 18 1 0 -0.839637 2.575617 0.909253 19 8 0 -0.985351 1.270184 -0.422802 20 8 0 -0.333105 2.419314 0.104157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088830 0.000000 3 H 1.089641 1.772174 0.000000 4 H 1.088875 1.769035 1.765370 0.000000 5 C 1.510230 2.160086 2.136678 2.144209 0.000000 6 H 2.162709 3.071460 2.508757 2.478430 1.090333 7 C 2.600714 2.873401 2.858188 3.526905 1.551237 8 H 3.373696 3.638969 3.900434 4.075352 1.983046 9 C 3.085343 2.807379 3.333837 4.115626 2.616678 10 H 3.009628 2.470142 3.553056 3.904589 2.684833 11 H 2.969315 2.606993 2.927117 4.043332 2.989333 12 C 4.596839 4.312545 4.776629 5.621909 3.938529 13 H 5.034331 4.904881 5.005178 6.091873 4.350783 14 H 5.175500 4.685480 5.356457 6.195785 4.743472 15 H 5.043613 4.821315 5.383201 5.984474 4.129383 16 O 2.389201 2.629387 3.327037 2.693155 1.415613 17 O 3.573923 3.855003 4.342101 3.979212 2.218679 18 H 4.663995 5.315928 4.596099 5.342047 3.436959 19 O 3.388011 3.836707 3.215132 4.305696 2.503646 20 O 3.889497 4.620931 3.715278 4.557354 2.827600 6 7 8 9 10 6 H 0.000000 7 C 2.147884 0.000000 8 H 2.382521 1.330315 0.000000 9 C 3.497694 1.505043 2.307187 0.000000 10 H 3.716852 2.096429 2.507207 1.090368 0.000000 11 H 3.843423 2.128777 3.236872 1.094500 1.756608 12 C 4.677419 2.534866 2.914280 1.524900 2.158774 13 H 4.914251 2.827585 3.356309 2.173515 3.071128 14 H 5.585245 3.469360 3.874507 2.159995 2.487099 15 H 4.797053 2.787869 2.638498 2.164217 2.509453 16 O 2.061355 2.299705 1.928521 3.032079 2.645757 17 O 2.510223 2.378197 1.259748 3.260102 3.076348 18 H 3.015885 2.691671 2.727792 3.927841 4.696315 19 O 2.616816 1.371594 2.286525 2.338334 3.252934 20 O 2.356225 2.305274 2.704387 3.628311 4.394538 11 12 13 14 15 11 H 0.000000 12 C 2.162907 0.000000 13 H 2.520257 1.088688 0.000000 14 H 2.498951 1.088963 1.762568 0.000000 15 H 3.069714 1.090376 1.766578 1.762600 0.000000 16 O 3.693745 4.183206 4.844802 4.898814 4.081605 17 O 4.172347 3.965536 4.547365 4.809095 3.545981 18 H 4.418223 4.170987 3.818433 5.248294 4.124142 19 O 2.598121 2.908851 2.656690 3.897366 3.289704 20 O 3.949239 4.185661 3.896910 5.228979 4.334202 16 17 18 19 20 16 O 0.000000 17 O 1.393451 0.000000 18 H 4.189631 3.580936 0.000000 19 O 3.530884 3.425031 1.870765 0.000000 20 O 3.833164 3.551525 0.963942 1.422537 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 1.701660 -0.440472 -1.600716 2 1 0 1.361790 -1.458878 -1.782068 3 1 0 1.323718 0.203852 -2.394016 4 1 0 2.789794 -0.424737 -1.637691 5 6 0 1.219898 0.071241 -0.263986 6 1 0 1.603787 1.070422 -0.056394 7 6 0 -0.316799 0.108782 -0.055447 8 1 0 -0.064532 -0.026303 1.243727 9 6 0 -1.116623 -1.078730 -0.519399 10 1 0 -0.529866 -1.965054 -0.276403 11 1 0 -1.205962 -1.042542 -1.609646 12 6 0 -2.497741 -1.171111 0.120366 13 1 0 -3.112268 -0.308990 -0.133301 14 1 0 -3.014292 -2.066604 -0.221844 15 1 0 -2.414549 -1.225339 1.206210 16 8 0 1.622262 -0.823932 0.756175 17 8 0 0.957600 -0.371382 1.894212 18 1 0 -0.829441 2.570148 0.905784 19 8 0 -0.981979 1.253356 -0.414273 20 8 0 -0.329201 2.408928 0.097729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546447 1.3227784 1.1357899 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 513.7921015101 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 = 513.7799673728 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts044.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 = 0.7595 S= 0.5047 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) = -497.813650683 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.10380991D+03 **** Warning!!: The largest beta MO coefficient is 0.10648765D+03 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= 7.39D+01 2.63D+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= 1.43D+01 3.66D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.19D-01 1.29D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-02 1.27D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-04 1.57D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.66D-06 1.80D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.30D-08 1.68D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.73D-10 1.52D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.61D-12 1.48D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.18D-14 1.40D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.92D-15 3.98D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-15 2.74D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.87D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 489 with 63 vectors. Isotropic polarizability for W= 0.000000 88.79 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 -- -19.35858 -19.33674 -19.31853 -19.30303 -10.37240 Alpha occ. eigenvalues -- -10.35580 -10.30504 -10.29137 -10.28563 -1.27795 Alpha occ. eigenvalues -- -1.24676 -1.06166 -0.98489 -0.90206 -0.85777 Alpha occ. eigenvalues -- -0.79800 -0.74018 -0.69468 -0.64852 -0.63244 Alpha occ. eigenvalues -- -0.59022 -0.58073 -0.56271 -0.55560 -0.53265 Alpha occ. eigenvalues -- -0.51605 -0.49236 -0.48564 -0.46957 -0.46529 Alpha occ. eigenvalues -- -0.45816 -0.44645 -0.42451 -0.41954 -0.40664 Alpha occ. eigenvalues -- -0.33887 -0.30697 Alpha virt. eigenvalues -- 0.02787 0.03138 0.03467 0.04519 0.05180 Alpha virt. eigenvalues -- 0.05321 0.05893 0.06468 0.06898 0.07639 Alpha virt. eigenvalues -- 0.08217 0.08590 0.09678 0.10217 0.10909 Alpha virt. eigenvalues -- 0.11385 0.11838 0.12222 0.12822 0.13403 Alpha virt. eigenvalues -- 0.13550 0.14035 0.14314 0.14721 0.15262 Alpha virt. eigenvalues -- 0.15624 0.15898 0.16373 0.16768 0.17867 Alpha virt. eigenvalues -- 0.18688 0.19589 0.19735 0.19895 0.20665 Alpha virt. eigenvalues -- 0.21370 0.21501 0.21912 0.22574 0.23189 Alpha virt. eigenvalues -- 0.23934 0.24073 0.24684 0.24791 0.25453 Alpha virt. eigenvalues -- 0.26118 0.26260 0.26843 0.27241 0.28398 Alpha virt. eigenvalues -- 0.28855 0.29123 0.29384 0.29640 0.30560 Alpha virt. eigenvalues -- 0.30953 0.32146 0.32632 0.32947 0.33591 Alpha virt. eigenvalues -- 0.34213 0.34414 0.34791 0.35003 0.35708 Alpha virt. eigenvalues -- 0.35879 0.36330 0.37114 0.37562 0.37847 Alpha virt. eigenvalues -- 0.38198 0.38632 0.39386 0.39706 0.40570 Alpha virt. eigenvalues -- 0.41093 0.41185 0.41556 0.42012 0.42147 Alpha virt. eigenvalues -- 0.42464 0.43443 0.43871 0.44754 0.45138 Alpha virt. eigenvalues -- 0.45533 0.45864 0.46254 0.47011 0.47184 Alpha virt. eigenvalues -- 0.47937 0.48664 0.48985 0.49486 0.50047 Alpha virt. eigenvalues -- 0.50698 0.51340 0.51797 0.52021 0.52733 Alpha virt. eigenvalues -- 0.53647 0.53794 0.54564 0.54978 0.55407 Alpha virt. eigenvalues -- 0.56162 0.56616 0.57031 0.57531 0.58135 Alpha virt. eigenvalues -- 0.59135 0.59821 0.60386 0.60741 0.61376 Alpha virt. eigenvalues -- 0.61646 0.62720 0.63312 0.64295 0.65058 Alpha virt. eigenvalues -- 0.65503 0.67024 0.67704 0.68012 0.69845 Alpha virt. eigenvalues -- 0.70473 0.70996 0.71636 0.72488 0.72740 Alpha virt. eigenvalues -- 0.73397 0.74510 0.76542 0.76744 0.77777 Alpha virt. eigenvalues -- 0.78243 0.78519 0.79501 0.80253 0.80824 Alpha virt. eigenvalues -- 0.81099 0.81398 0.82341 0.82381 0.83162 Alpha virt. eigenvalues -- 0.83946 0.85042 0.85316 0.86081 0.86599 Alpha virt. eigenvalues -- 0.87347 0.87620 0.88042 0.88632 0.89385 Alpha virt. eigenvalues -- 0.89656 0.91648 0.91990 0.92199 0.92459 Alpha virt. eigenvalues -- 0.93717 0.94460 0.94520 0.94689 0.95104 Alpha virt. eigenvalues -- 0.95159 0.96796 0.97099 0.97794 0.98706 Alpha virt. eigenvalues -- 0.99291 0.99912 1.00771 1.01153 1.01437 Alpha virt. eigenvalues -- 1.01969 1.03365 1.04643 1.05184 1.05635 Alpha virt. eigenvalues -- 1.06409 1.06601 1.07036 1.08195 1.08481 Alpha virt. eigenvalues -- 1.09088 1.09877 1.10059 1.11105 1.11985 Alpha virt. eigenvalues -- 1.12871 1.13124 1.13996 1.14444 1.15208 Alpha virt. eigenvalues -- 1.15951 1.16333 1.17298 1.18319 1.19022 Alpha virt. eigenvalues -- 1.20082 1.21289 1.21458 1.21962 1.22534 Alpha virt. eigenvalues -- 1.23452 1.23483 1.24542 1.25419 1.26211 Alpha virt. eigenvalues -- 1.27149 1.28007 1.28680 1.28909 1.30346 Alpha virt. eigenvalues -- 1.30617 1.30975 1.33031 1.33720 1.34228 Alpha virt. eigenvalues -- 1.35370 1.36333 1.37108 1.37534 1.38297 Alpha virt. eigenvalues -- 1.39188 1.40795 1.41695 1.41997 1.42993 Alpha virt. eigenvalues -- 1.43730 1.45613 1.46170 1.46940 1.47144 Alpha virt. eigenvalues -- 1.47807 1.48710 1.48920 1.49964 1.50773 Alpha virt. eigenvalues -- 1.50956 1.52204 1.52724 1.54140 1.54337 Alpha virt. eigenvalues -- 1.55721 1.56146 1.56860 1.57514 1.58554 Alpha virt. eigenvalues -- 1.59047 1.59584 1.60094 1.60889 1.61202 Alpha virt. eigenvalues -- 1.62096 1.62509 1.62682 1.63970 1.64466 Alpha virt. eigenvalues -- 1.64952 1.66054 1.66360 1.66806 1.67833 Alpha virt. eigenvalues -- 1.68833 1.69797 1.70626 1.72103 1.72989 Alpha virt. eigenvalues -- 1.73044 1.74463 1.74781 1.75718 1.77065 Alpha virt. eigenvalues -- 1.77550 1.78816 1.80355 1.81088 1.82066 Alpha virt. eigenvalues -- 1.82683 1.83809 1.84582 1.85490 1.85710 Alpha virt. eigenvalues -- 1.86603 1.88242 1.89098 1.89549 1.90396 Alpha virt. eigenvalues -- 1.91138 1.92406 1.93038 1.93635 1.94227 Alpha virt. eigenvalues -- 1.95962 1.96376 1.97038 1.98867 1.99542 Alpha virt. eigenvalues -- 2.00711 2.03223 2.04180 2.05749 2.07323 Alpha virt. eigenvalues -- 2.08534 2.08843 2.09744 2.10190 2.12043 Alpha virt. eigenvalues -- 2.12494 2.13063 2.13713 2.14892 2.15895 Alpha virt. eigenvalues -- 2.16969 2.18220 2.18903 2.20254 2.20890 Alpha virt. eigenvalues -- 2.22000 2.24417 2.25291 2.26324 2.26650 Alpha virt. eigenvalues -- 2.27620 2.29203 2.30659 2.32056 2.32525 Alpha virt. eigenvalues -- 2.34000 2.34654 2.36420 2.37520 2.38328 Alpha virt. eigenvalues -- 2.39622 2.41961 2.43301 2.44420 2.45651 Alpha virt. eigenvalues -- 2.46555 2.47298 2.49577 2.50639 2.50887 Alpha virt. eigenvalues -- 2.53065 2.55715 2.56151 2.57331 2.59986 Alpha virt. eigenvalues -- 2.60522 2.61375 2.64745 2.66004 2.67577 Alpha virt. eigenvalues -- 2.69481 2.70906 2.73362 2.73854 2.75926 Alpha virt. eigenvalues -- 2.77706 2.79873 2.80247 2.83202 2.84285 Alpha virt. eigenvalues -- 2.85140 2.85665 2.89899 2.92210 2.93555 Alpha virt. eigenvalues -- 2.95280 2.96063 2.98629 3.00444 3.01586 Alpha virt. eigenvalues -- 3.03741 3.07312 3.09435 3.12556 3.13698 Alpha virt. eigenvalues -- 3.15793 3.17582 3.18815 3.19935 3.21292 Alpha virt. eigenvalues -- 3.22631 3.24871 3.25342 3.27287 3.28552 Alpha virt. eigenvalues -- 3.31575 3.32299 3.33681 3.34578 3.36353 Alpha virt. eigenvalues -- 3.37650 3.37874 3.39894 3.40860 3.41934 Alpha virt. eigenvalues -- 3.43608 3.45778 3.46169 3.47065 3.48812 Alpha virt. eigenvalues -- 3.49748 3.50499 3.51544 3.54023 3.55369 Alpha virt. eigenvalues -- 3.56016 3.56555 3.59290 3.60416 3.62423 Alpha virt. eigenvalues -- 3.63101 3.64568 3.65903 3.66895 3.67671 Alpha virt. eigenvalues -- 3.69215 3.69788 3.70671 3.72102 3.73408 Alpha virt. eigenvalues -- 3.74997 3.75887 3.77044 3.78617 3.80913 Alpha virt. eigenvalues -- 3.81148 3.82726 3.83675 3.84219 3.86291 Alpha virt. eigenvalues -- 3.88114 3.90303 3.91784 3.92837 3.94004 Alpha virt. eigenvalues -- 3.94567 3.96354 3.99075 3.99732 4.00757 Alpha virt. eigenvalues -- 4.01686 4.02786 4.03619 4.06348 4.06677 Alpha virt. eigenvalues -- 4.07383 4.09375 4.10437 4.12081 4.12270 Alpha virt. eigenvalues -- 4.13218 4.15937 4.16965 4.18746 4.20825 Alpha virt. eigenvalues -- 4.21060 4.23612 4.24344 4.26569 4.27366 Alpha virt. eigenvalues -- 4.27895 4.30195 4.31935 4.32936 4.33664 Alpha virt. eigenvalues -- 4.35788 4.37748 4.39461 4.40394 4.40806 Alpha virt. eigenvalues -- 4.42917 4.44924 4.47079 4.48552 4.49306 Alpha virt. eigenvalues -- 4.50879 4.51457 4.54332 4.55441 4.56958 Alpha virt. eigenvalues -- 4.58186 4.59795 4.60341 4.61620 4.62501 Alpha virt. eigenvalues -- 4.63162 4.63891 4.64845 4.66708 4.69955 Alpha virt. eigenvalues -- 4.71126 4.72147 4.76858 4.77520 4.81142 Alpha virt. eigenvalues -- 4.82218 4.83156 4.84480 4.86147 4.88194 Alpha virt. eigenvalues -- 4.89951 4.90871 4.92661 4.93690 4.95084 Alpha virt. eigenvalues -- 4.97564 4.98783 4.99669 5.02087 5.03684 Alpha virt. eigenvalues -- 5.05429 5.06039 5.09808 5.10062 5.11078 Alpha virt. eigenvalues -- 5.12436 5.12978 5.16414 5.18146 5.20053 Alpha virt. eigenvalues -- 5.20467 5.22521 5.23502 5.26083 5.26711 Alpha virt. eigenvalues -- 5.27005 5.31600 5.31707 5.33798 5.37505 Alpha virt. eigenvalues -- 5.41030 5.42315 5.43299 5.44336 5.45305 Alpha virt. eigenvalues -- 5.49999 5.50733 5.53823 5.58447 5.62015 Alpha virt. eigenvalues -- 5.63043 5.66758 5.67547 5.71100 5.72601 Alpha virt. eigenvalues -- 5.75561 5.79536 5.86373 5.87374 5.90995 Alpha virt. eigenvalues -- 5.93251 5.94969 5.96269 5.98202 6.00477 Alpha virt. eigenvalues -- 6.01714 6.05698 6.07691 6.10989 6.13175 Alpha virt. eigenvalues -- 6.19249 6.23577 6.25897 6.29001 6.33844 Alpha virt. eigenvalues -- 6.37063 6.42399 6.47837 6.48052 6.49425 Alpha virt. eigenvalues -- 6.51097 6.54110 6.55752 6.57633 6.61637 Alpha virt. eigenvalues -- 6.62447 6.65167 6.66837 6.69054 6.71204 Alpha virt. eigenvalues -- 6.72709 6.74882 6.76178 6.78420 6.81016 Alpha virt. eigenvalues -- 6.89854 6.91463 6.92578 6.93861 6.97008 Alpha virt. eigenvalues -- 6.98956 7.01664 7.03113 7.04966 7.07189 Alpha virt. eigenvalues -- 7.09224 7.09754 7.13259 7.17681 7.21890 Alpha virt. eigenvalues -- 7.24285 7.31184 7.33364 7.36451 7.45588 Alpha virt. eigenvalues -- 7.47710 7.54176 7.65254 7.68405 7.72740 Alpha virt. eigenvalues -- 7.81372 7.92634 8.01221 8.24097 8.39438 Alpha virt. eigenvalues -- 8.43345 14.16058 14.92699 15.32466 15.78495 Alpha virt. eigenvalues -- 17.22006 17.48587 18.00133 18.66462 19.22604 Beta occ. eigenvalues -- -19.35551 -19.33670 -19.31692 -19.29191 -10.36611 Beta occ. eigenvalues -- -10.35553 -10.30526 -10.29121 -10.28545 -1.27304 Beta occ. eigenvalues -- -1.23446 -1.05670 -0.96631 -0.89621 -0.85212 Beta occ. eigenvalues -- -0.78992 -0.73730 -0.68970 -0.63248 -0.62569 Beta occ. eigenvalues -- -0.57998 -0.57444 -0.55772 -0.54835 -0.52945 Beta occ. eigenvalues -- -0.50130 -0.48992 -0.47907 -0.46197 -0.46070 Beta occ. eigenvalues -- -0.45114 -0.44000 -0.41571 -0.40171 -0.39255 Beta occ. eigenvalues -- -0.32148 Beta virt. eigenvalues -- -0.05025 0.02917 0.03260 0.03525 0.04632 Beta virt. eigenvalues -- 0.05255 0.05399 0.05951 0.06631 0.06962 Beta virt. eigenvalues -- 0.07736 0.08354 0.08788 0.09805 0.10336 Beta virt. eigenvalues -- 0.11010 0.11480 0.11944 0.12293 0.12936 Beta virt. eigenvalues -- 0.13477 0.13644 0.14313 0.14446 0.14980 Beta virt. eigenvalues -- 0.15374 0.15753 0.16007 0.16435 0.16855 Beta virt. eigenvalues -- 0.18015 0.18834 0.19731 0.19971 0.20024 Beta virt. eigenvalues -- 0.20844 0.21565 0.21709 0.22096 0.22814 Beta virt. eigenvalues -- 0.23493 0.24121 0.24212 0.24863 0.24961 Beta virt. eigenvalues -- 0.25589 0.26367 0.26520 0.27031 0.27381 Beta virt. eigenvalues -- 0.28650 0.29076 0.29202 0.29601 0.30082 Beta virt. eigenvalues -- 0.30739 0.31132 0.32268 0.32736 0.33061 Beta virt. eigenvalues -- 0.33703 0.34390 0.34636 0.34937 0.35323 Beta virt. eigenvalues -- 0.35808 0.36019 0.36423 0.37253 0.37699 Beta virt. eigenvalues -- 0.37993 0.38428 0.38707 0.39546 0.39942 Beta virt. eigenvalues -- 0.40736 0.41156 0.41459 0.41627 0.42192 Beta virt. eigenvalues -- 0.42430 0.42598 0.43594 0.43967 0.44864 Beta virt. eigenvalues -- 0.45222 0.45717 0.45937 0.46358 0.47084 Beta virt. eigenvalues -- 0.47278 0.48053 0.48765 0.49087 0.49601 Beta virt. eigenvalues -- 0.50138 0.51121 0.51511 0.51865 0.52117 Beta virt. eigenvalues -- 0.52824 0.53775 0.53901 0.54693 0.55040 Beta virt. eigenvalues -- 0.55483 0.56330 0.56731 0.57212 0.57706 Beta virt. eigenvalues -- 0.58241 0.59249 0.59890 0.60526 0.60793 Beta virt. eigenvalues -- 0.61477 0.61750 0.62873 0.63376 0.64363 Beta virt. eigenvalues -- 0.65202 0.65648 0.67122 0.67765 0.68155 Beta virt. eigenvalues -- 0.69924 0.70589 0.71095 0.71727 0.72573 Beta virt. eigenvalues -- 0.72785 0.73484 0.74640 0.76647 0.77024 Beta virt. eigenvalues -- 0.77903 0.78342 0.78589 0.79580 0.80328 Beta virt. eigenvalues -- 0.80910 0.81196 0.81538 0.82404 0.82513 Beta virt. eigenvalues -- 0.83268 0.83997 0.85162 0.85379 0.86175 Beta virt. eigenvalues -- 0.86698 0.87448 0.87720 0.88129 0.88724 Beta virt. eigenvalues -- 0.89475 0.89752 0.91715 0.92079 0.92339 Beta virt. eigenvalues -- 0.92561 0.93803 0.94514 0.94609 0.94826 Beta virt. eigenvalues -- 0.95159 0.95401 0.96862 0.97194 0.97886 Beta virt. eigenvalues -- 0.98827 0.99324 1.00052 1.00861 1.01213 Beta virt. eigenvalues -- 1.01521 1.02073 1.03477 1.04753 1.05380 Beta virt. eigenvalues -- 1.05714 1.06454 1.06740 1.07096 1.08352 Beta virt. eigenvalues -- 1.08603 1.09182 1.10009 1.10213 1.11196 Beta virt. eigenvalues -- 1.12057 1.13000 1.13249 1.14091 1.14524 Beta virt. eigenvalues -- 1.15312 1.16047 1.16378 1.17415 1.18384 Beta virt. eigenvalues -- 1.19093 1.20124 1.21359 1.21561 1.22023 Beta virt. eigenvalues -- 1.22675 1.23531 1.23558 1.24649 1.25481 Beta virt. eigenvalues -- 1.26254 1.27183 1.28061 1.28727 1.28962 Beta virt. eigenvalues -- 1.30420 1.30681 1.31118 1.33188 1.33887 Beta virt. eigenvalues -- 1.34306 1.35534 1.36420 1.37206 1.37720 Beta virt. eigenvalues -- 1.38338 1.39302 1.40891 1.41781 1.42099 Beta virt. eigenvalues -- 1.43075 1.43914 1.45714 1.46307 1.47022 Beta virt. eigenvalues -- 1.47212 1.47894 1.48858 1.49069 1.50110 Beta virt. eigenvalues -- 1.50897 1.51044 1.52294 1.52829 1.54273 Beta virt. eigenvalues -- 1.54478 1.55831 1.56270 1.56951 1.57639 Beta virt. eigenvalues -- 1.58708 1.59178 1.59674 1.60238 1.61063 Beta virt. eigenvalues -- 1.61315 1.62172 1.62621 1.62756 1.64128 Beta virt. eigenvalues -- 1.64538 1.65077 1.66161 1.66494 1.66947 Beta virt. eigenvalues -- 1.68035 1.68962 1.69923 1.70784 1.72178 Beta virt. eigenvalues -- 1.73099 1.73144 1.74668 1.75021 1.75918 Beta virt. eigenvalues -- 1.77245 1.77808 1.78886 1.80546 1.81244 Beta virt. eigenvalues -- 1.82280 1.82850 1.84046 1.84679 1.85748 Beta virt. eigenvalues -- 1.85934 1.86766 1.88410 1.89252 1.89858 Beta virt. eigenvalues -- 1.90546 1.91322 1.92555 1.93170 1.93718 Beta virt. eigenvalues -- 1.94364 1.96136 1.96604 1.97224 1.99116 Beta virt. eigenvalues -- 1.99817 2.00900 2.03384 2.04339 2.05960 Beta virt. eigenvalues -- 2.07495 2.08751 2.08944 2.09863 2.10397 Beta virt. eigenvalues -- 2.12204 2.12667 2.13188 2.13772 2.15070 Beta virt. eigenvalues -- 2.16053 2.17187 2.18326 2.19013 2.20366 Beta virt. eigenvalues -- 2.21113 2.22171 2.24545 2.25626 2.26585 Beta virt. eigenvalues -- 2.26872 2.27850 2.29584 2.30816 2.32253 Beta virt. eigenvalues -- 2.32742 2.34257 2.35052 2.36694 2.37816 Beta virt. eigenvalues -- 2.38652 2.39846 2.42167 2.43540 2.44587 Beta virt. eigenvalues -- 2.45974 2.46811 2.47602 2.49764 2.50843 Beta virt. eigenvalues -- 2.51098 2.53326 2.55916 2.56461 2.57687 Beta virt. eigenvalues -- 2.60367 2.60808 2.61643 2.65034 2.66287 Beta virt. eigenvalues -- 2.67916 2.69758 2.71123 2.73692 2.74134 Beta virt. eigenvalues -- 2.76242 2.77976 2.80147 2.80517 2.83419 Beta virt. eigenvalues -- 2.84502 2.85350 2.86124 2.90143 2.92508 Beta virt. eigenvalues -- 2.93824 2.95890 2.96310 2.99162 3.00681 Beta virt. eigenvalues -- 3.02112 3.04079 3.07725 3.09640 3.12729 Beta virt. eigenvalues -- 3.13973 3.15987 3.17894 3.19084 3.20146 Beta virt. eigenvalues -- 3.21522 3.22878 3.25184 3.25617 3.27594 Beta virt. eigenvalues -- 3.28807 3.31981 3.32586 3.33851 3.34785 Beta virt. eigenvalues -- 3.36701 3.37869 3.38383 3.40059 3.41047 Beta virt. eigenvalues -- 3.42167 3.43904 3.46046 3.46445 3.47247 Beta virt. eigenvalues -- 3.49190 3.50084 3.50696 3.51922 3.54466 Beta virt. eigenvalues -- 3.55531 3.56214 3.56789 3.59529 3.60721 Beta virt. eigenvalues -- 3.62697 3.63267 3.64912 3.66103 3.67029 Beta virt. eigenvalues -- 3.67954 3.69436 3.69931 3.70997 3.72222 Beta virt. eigenvalues -- 3.73539 3.75145 3.75986 3.77172 3.78959 Beta virt. eigenvalues -- 3.81281 3.81326 3.83084 3.84018 3.84783 Beta virt. eigenvalues -- 3.86486 3.88340 3.90936 3.92132 3.93013 Beta virt. eigenvalues -- 3.94492 3.94869 3.96669 3.99338 3.99897 Beta virt. eigenvalues -- 4.01019 4.01910 4.03068 4.03826 4.06527 Beta virt. eigenvalues -- 4.06885 4.07604 4.09828 4.10696 4.12307 Beta virt. eigenvalues -- 4.12670 4.13519 4.16267 4.17143 4.19093 Beta virt. eigenvalues -- 4.21103 4.21401 4.23934 4.24762 4.26738 Beta virt. eigenvalues -- 4.27652 4.28138 4.30630 4.32239 4.33200 Beta virt. eigenvalues -- 4.33946 4.36343 4.38049 4.39716 4.40524 Beta virt. eigenvalues -- 4.41038 4.43396 4.45525 4.47289 4.48856 Beta virt. eigenvalues -- 4.49598 4.51132 4.51760 4.54609 4.55556 Beta virt. eigenvalues -- 4.57046 4.58385 4.60054 4.60616 4.61714 Beta virt. eigenvalues -- 4.62661 4.63367 4.63996 4.65000 4.66979 Beta virt. eigenvalues -- 4.70117 4.71376 4.72411 4.77191 4.77882 Beta virt. eigenvalues -- 4.81293 4.82350 4.83429 4.84720 4.86308 Beta virt. eigenvalues -- 4.88432 4.90106 4.91047 4.92825 4.93836 Beta virt. eigenvalues -- 4.95246 4.97645 4.98965 4.99823 5.02167 Beta virt. eigenvalues -- 5.03950 5.05588 5.06189 5.09953 5.10208 Beta virt. eigenvalues -- 5.11249 5.12597 5.13110 5.16578 5.18363 Beta virt. eigenvalues -- 5.20149 5.20682 5.22673 5.23644 5.26231 Beta virt. eigenvalues -- 5.26812 5.27355 5.31715 5.31902 5.33930 Beta virt. eigenvalues -- 5.37665 5.41169 5.42460 5.43580 5.44510 Beta virt. eigenvalues -- 5.45501 5.50099 5.50891 5.54041 5.58521 Beta virt. eigenvalues -- 5.62277 5.63275 5.67008 5.68017 5.71495 Beta virt. eigenvalues -- 5.72871 5.75709 5.79767 5.86660 5.87857 Beta virt. eigenvalues -- 5.91467 5.93501 5.95043 5.96368 5.98289 Beta virt. eigenvalues -- 6.00610 6.02000 6.05915 6.07930 6.11624 Beta virt. eigenvalues -- 6.13447 6.19850 6.24305 6.26410 6.29464 Beta virt. eigenvalues -- 6.34120 6.37326 6.43049 6.48135 6.48213 Beta virt. eigenvalues -- 6.49605 6.51240 6.54445 6.55900 6.58299 Beta virt. eigenvalues -- 6.62333 6.63323 6.65811 6.67966 6.69904 Beta virt. eigenvalues -- 6.71825 6.73409 6.75381 6.76925 6.78833 Beta virt. eigenvalues -- 6.81989 6.90130 6.92236 6.92878 6.94162 Beta virt. eigenvalues -- 6.98216 6.99601 7.02261 7.04192 7.06512 Beta virt. eigenvalues -- 7.08174 7.10000 7.10290 7.14761 7.18424 Beta virt. eigenvalues -- 7.23551 7.24909 7.31744 7.34681 7.37466 Beta virt. eigenvalues -- 7.46329 7.48717 7.55666 7.66052 7.69729 Beta virt. eigenvalues -- 7.73356 7.81774 7.93691 8.02961 8.24216 Beta virt. eigenvalues -- 8.39667 8.43833 14.17475 14.92995 15.32629 Beta virt. eigenvalues -- 15.78797 17.22222 17.48725 18.00419 18.66752 Beta virt. eigenvalues -- 19.22771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.115065 0.339037 0.359536 0.485460 -0.238083 -0.115353 2 H 0.339037 0.442931 -0.006551 -0.037019 -0.027927 0.012466 3 H 0.359536 -0.006551 0.352018 0.000396 0.041028 -0.007708 4 H 0.485460 -0.037019 0.000396 0.471927 -0.062507 -0.033737 5 C -0.238083 -0.027927 0.041028 -0.062507 5.748978 0.348230 6 H -0.115353 0.012466 -0.007708 -0.033737 0.348230 0.580876 7 C 0.026602 -0.050415 -0.046131 0.022627 -0.198236 -0.059169 8 H 0.005667 -0.005865 0.000141 0.002534 -0.006013 -0.058444 9 C -0.020457 0.005690 0.010654 -0.008836 0.014319 0.029369 10 H 0.006187 0.012345 0.000075 -0.005634 -0.015351 0.009989 11 H -0.022918 -0.018924 -0.003515 0.003894 0.014373 -0.003823 12 C -0.002383 0.004304 -0.000725 -0.000854 -0.009563 0.002043 13 H 0.000772 0.000263 0.000116 0.000057 0.000730 0.000211 14 H 0.000220 0.000316 -0.000223 0.000026 0.000995 0.000077 15 H 0.000889 0.000455 0.000148 -0.000077 -0.004254 -0.000186 16 O 0.076770 0.025648 -0.002031 0.003596 -0.161897 -0.069514 17 O -0.014245 -0.000573 -0.001107 -0.000612 0.057771 0.004260 18 H -0.001261 0.000086 -0.000237 -0.000194 -0.002134 -0.003426 19 O 0.021853 0.004410 0.014560 -0.002481 -0.013573 -0.016173 20 O -0.004068 -0.000144 0.004783 0.001118 0.047816 -0.008354 7 8 9 10 11 12 1 C 0.026602 0.005667 -0.020457 0.006187 -0.022918 -0.002383 2 H -0.050415 -0.005865 0.005690 0.012345 -0.018924 0.004304 3 H -0.046131 0.000141 0.010654 0.000075 -0.003515 -0.000725 4 H 0.022627 0.002534 -0.008836 -0.005634 0.003894 -0.000854 5 C -0.198236 -0.006013 0.014319 -0.015351 0.014373 -0.009563 6 H -0.059169 -0.058444 0.029369 0.009989 -0.003823 0.002043 7 C 6.826513 0.021860 -0.403737 -0.153360 0.014462 0.036065 8 H 0.021860 0.586148 -0.097245 -0.037940 0.037870 -0.042412 9 C -0.403737 -0.097245 6.101562 0.479065 0.374236 -0.148556 10 H -0.153360 -0.037940 0.479065 0.458753 -0.078604 -0.003360 11 H 0.014462 0.037870 0.374236 -0.078604 0.531377 -0.096498 12 C 0.036065 -0.042412 -0.148556 -0.003360 -0.096498 6.126245 13 H -0.001618 -0.006079 0.008098 0.004680 -0.012367 0.389969 14 H -0.019400 -0.001714 -0.049411 -0.006177 -0.003449 0.453456 15 H 0.005199 -0.010774 0.000639 -0.008610 -0.000686 0.377957 16 O 0.060698 -0.014637 0.011717 -0.011870 -0.004390 0.006914 17 O -0.228628 0.027468 0.007888 0.028240 -0.003444 0.005776 18 H 0.020160 0.008633 -0.001744 -0.000017 -0.001175 -0.001665 19 O -0.400417 0.026668 0.101012 0.016520 -0.015247 0.017120 20 O -0.212752 0.014475 0.003204 0.002244 -0.008527 -0.004075 13 14 15 16 17 18 1 C 0.000772 0.000220 0.000889 0.076770 -0.014245 -0.001261 2 H 0.000263 0.000316 0.000455 0.025648 -0.000573 0.000086 3 H 0.000116 -0.000223 0.000148 -0.002031 -0.001107 -0.000237 4 H 0.000057 0.000026 -0.000077 0.003596 -0.000612 -0.000194 5 C 0.000730 0.000995 -0.004254 -0.161897 0.057771 -0.002134 6 H 0.000211 0.000077 -0.000186 -0.069514 0.004260 -0.003426 7 C -0.001618 -0.019400 0.005199 0.060698 -0.228628 0.020160 8 H -0.006079 -0.001714 -0.010774 -0.014637 0.027468 0.008633 9 C 0.008098 -0.049411 0.000639 0.011717 0.007888 -0.001744 10 H 0.004680 -0.006177 -0.008610 -0.011870 0.028240 -0.000017 11 H -0.012367 -0.003449 -0.000686 -0.004390 -0.003444 -0.001175 12 C 0.389969 0.453456 0.377957 0.006914 0.005776 -0.001665 13 H 0.348030 -0.005519 0.006385 -0.000897 0.000650 -0.000723 14 H -0.005519 0.387450 -0.001041 0.001114 0.000625 0.000069 15 H 0.006385 -0.001041 0.362828 0.002783 0.004935 -0.000139 16 O -0.000897 0.001114 0.002783 8.786896 -0.229934 0.000644 17 O 0.000650 0.000625 0.004935 -0.229934 8.869193 -0.005260 18 H -0.000723 0.000069 -0.000139 0.000644 -0.005260 0.596017 19 O -0.002498 0.003212 -0.005698 0.009869 0.017453 0.042600 20 O 0.001902 0.000278 -0.001318 0.003616 -0.003712 0.184020 19 20 1 C 0.021853 -0.004068 2 H 0.004410 -0.000144 3 H 0.014560 0.004783 4 H -0.002481 0.001118 5 C -0.013573 0.047816 6 H -0.016173 -0.008354 7 C -0.400417 -0.212752 8 H 0.026668 0.014475 9 C 0.101012 0.003204 10 H 0.016520 0.002244 11 H -0.015247 -0.008527 12 C 0.017120 -0.004075 13 H -0.002498 0.001902 14 H 0.003212 0.000278 15 H -0.005698 -0.001318 16 O 0.009869 0.003616 17 O 0.017453 -0.003712 18 H 0.042600 0.184020 19 O 8.933281 -0.195021 20 O -0.195021 8.469674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014805 -0.006172 -0.007307 0.007545 0.003161 -0.004316 2 H -0.006172 -0.000134 -0.001522 -0.000204 0.007280 0.001962 3 H -0.007307 -0.001522 0.007420 -0.000729 0.001852 -0.003879 4 H 0.007545 -0.000204 -0.000729 0.001335 -0.002645 -0.001451 5 C 0.003161 0.007280 0.001852 -0.002645 0.015305 -0.003541 6 H -0.004316 0.001962 -0.003879 -0.001451 -0.003541 0.024973 7 C 0.009380 0.000068 0.001818 -0.000302 -0.047579 -0.027153 8 H -0.000068 -0.000762 -0.000886 -0.000071 0.009195 -0.007336 9 C -0.003591 -0.001423 0.002841 0.000496 0.009505 -0.002655 10 H -0.001602 -0.000048 -0.000451 0.000125 0.003613 0.000681 11 H 0.000479 -0.000128 0.000740 -0.000105 0.000990 0.000036 12 C -0.000448 -0.000094 0.000042 -0.000040 -0.002568 0.000174 13 H -0.000171 0.000009 0.000022 -0.000007 -0.000120 -0.000034 14 H 0.000134 0.000093 -0.000127 0.000004 0.000209 0.000127 15 H -0.000336 -0.000134 0.000023 0.000015 0.000782 -0.000111 16 O 0.001452 -0.000305 -0.000384 0.000161 -0.005393 -0.001380 17 O 0.000959 0.001744 -0.001368 -0.000418 0.020605 0.018103 18 H -0.000086 -0.000069 0.000136 0.000000 -0.000609 -0.001059 19 O -0.001793 -0.000452 0.000592 0.000211 0.003416 -0.001895 20 O 0.000117 0.000191 -0.001219 -0.000016 0.005094 0.005334 7 8 9 10 11 12 1 C 0.009380 -0.000068 -0.003591 -0.001602 0.000479 -0.000448 2 H 0.000068 -0.000762 -0.001423 -0.000048 -0.000128 -0.000094 3 H 0.001818 -0.000886 0.002841 -0.000451 0.000740 0.000042 4 H -0.000302 -0.000071 0.000496 0.000125 -0.000105 -0.000040 5 C -0.047579 0.009195 0.009505 0.003613 0.000990 -0.002568 6 H -0.027153 -0.007336 -0.002655 0.000681 0.000036 0.000174 7 C 0.895513 -0.007604 -0.049327 -0.019143 -0.014674 0.029417 8 H -0.007604 -0.060346 0.008867 0.004646 -0.001327 -0.001545 9 C -0.049327 0.008867 -0.014385 -0.001530 0.011927 -0.010943 10 H -0.019143 0.004646 -0.001530 0.006357 0.003345 -0.006357 11 H -0.014674 -0.001327 0.011927 0.003345 0.003044 0.001015 12 C 0.029417 -0.001545 -0.010943 -0.006357 0.001015 0.015889 13 H -0.001260 -0.000711 0.001342 0.000036 -0.000087 -0.000316 14 H -0.001745 0.000514 -0.001534 0.000995 -0.000311 -0.000449 15 H -0.004403 -0.000327 0.003819 0.001055 0.000275 -0.001516 16 O 0.013659 0.003019 -0.003165 -0.003429 0.000268 0.000910 17 O -0.135427 -0.058746 0.006313 0.006590 -0.000296 -0.002236 18 H 0.008343 -0.000433 -0.000258 0.000021 -0.000034 -0.000200 19 O -0.088102 0.002274 0.012725 0.002153 0.003143 -0.005429 20 O -0.025360 0.002840 -0.001652 0.000076 0.000600 -0.000086 13 14 15 16 17 18 1 C -0.000171 0.000134 -0.000336 0.001452 0.000959 -0.000086 2 H 0.000009 0.000093 -0.000134 -0.000305 0.001744 -0.000069 3 H 0.000022 -0.000127 0.000023 -0.000384 -0.001368 0.000136 4 H -0.000007 0.000004 0.000015 0.000161 -0.000418 0.000000 5 C -0.000120 0.000209 0.000782 -0.005393 0.020605 -0.000609 6 H -0.000034 0.000127 -0.000111 -0.001380 0.018103 -0.001059 7 C -0.001260 -0.001745 -0.004403 0.013659 -0.135427 0.008343 8 H -0.000711 0.000514 -0.000327 0.003019 -0.058746 -0.000433 9 C 0.001342 -0.001534 0.003819 -0.003165 0.006313 -0.000258 10 H 0.000036 0.000995 0.001055 -0.003429 0.006590 0.000021 11 H -0.000087 -0.000311 0.000275 0.000268 -0.000296 -0.000034 12 C -0.000316 -0.000449 -0.001516 0.000910 -0.002236 -0.000200 13 H 0.000010 0.000234 -0.000158 0.000014 0.000265 0.000022 14 H 0.000234 -0.000792 0.000323 -0.000170 0.000687 -0.000040 15 H -0.000158 0.000323 -0.000232 -0.000363 0.000634 0.000029 16 O 0.000014 -0.000170 -0.000363 0.079381 -0.039257 -0.000011 17 O 0.000265 0.000687 0.000634 -0.039257 0.591574 -0.001237 18 H 0.000022 -0.000040 0.000029 -0.000011 -0.001237 0.003156 19 O 0.000579 0.000418 0.000406 -0.002164 0.011423 -0.001215 20 O -0.000029 0.000124 -0.000037 -0.000056 0.003675 -0.001689 19 20 1 C -0.001793 0.000117 2 H -0.000452 0.000191 3 H 0.000592 -0.001219 4 H 0.000211 -0.000016 5 C 0.003416 0.005094 6 H -0.001895 0.005334 7 C -0.088102 -0.025360 8 H 0.002274 0.002840 9 C 0.012725 -0.001652 10 H 0.002153 0.000076 11 H 0.003143 0.000600 12 C -0.005429 -0.000086 13 H 0.000579 -0.000029 14 H 0.000418 0.000124 15 H 0.000406 -0.000037 16 O -0.002164 -0.000056 17 O 0.011423 0.003675 18 H -0.001215 -0.001689 19 O 0.163640 -0.005863 20 O -0.005863 0.010042 Mulliken charges and spin densities: 1 2 1 C -1.019291 0.012144 2 H 0.299464 -0.000100 3 H 0.284774 -0.002385 4 H 0.160315 0.003903 5 C 0.465298 0.018551 6 H 0.388365 -0.003421 7 C 0.739679 0.536117 8 H 0.549658 -0.108807 9 C -0.417469 -0.032629 10 H 0.302821 -0.002864 11 H 0.297354 0.008900 12 C -1.109759 0.015219 13 H 0.267837 -0.000360 14 H 0.239094 -0.001306 15 H 0.270564 -0.000255 16 O -0.495096 0.042786 17 O -0.536744 0.423587 18 H 0.165748 0.004768 19 O -0.557451 0.094066 20 O -0.295160 -0.007914 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.274738 0.013562 5 C 0.853663 0.015131 7 C 0.739679 0.536117 9 C 0.182706 -0.026593 12 C -0.332264 0.013298 16 O -0.495096 0.042786 17 O 0.012914 0.314780 19 O -0.557451 0.094066 20 O -0.129412 -0.003145 APT charges: 1 1 C 0.040181 2 H 0.006247 3 H 0.016988 4 H -0.000480 5 C 0.263642 6 H -0.025123 7 C 0.598989 8 H -0.195604 9 C 0.011550 10 H 0.008468 11 H -0.026550 12 C 0.073165 13 H -0.000208 14 H -0.018115 15 H -0.004884 16 O -0.315562 17 O -0.028041 18 H 0.252146 19 O -0.388937 20 O -0.267869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062935 5 C 0.238519 7 C 0.598989 9 C -0.006532 12 C 0.049956 16 O -0.315562 17 O -0.223645 19 O -0.388937 20 O -0.015723 Electronic spatial extent (au): = 1276.8624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8025 Y= 0.5286 Z= -1.6449 Tot= 2.4968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6372 YY= -54.1022 ZZ= -56.7998 XY= 1.5572 XZ= -6.2547 YZ= 6.3456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5425 YY= 1.0775 ZZ= -1.6200 XY= 1.5572 XZ= -6.2547 YZ= 6.3456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6217 YYY= 13.4054 ZZZ= -1.8077 XYY= -6.5976 XXY= 6.7736 XXZ= -2.9380 XZZ= -4.9448 YZZ= 9.6910 YYZ= 11.3618 XYZ= -2.8675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -744.8198 YYYY= -468.4971 ZZZZ= -379.7046 XXXY= -8.3890 XXXZ= -0.2697 YYYX= -22.2826 YYYZ= 31.8687 ZZZX= -3.3876 ZZZY= 4.4085 XXYY= -200.4520 XXZZ= -188.9763 YYZZ= -133.8283 XXYZ= 7.5006 YYXZ= -8.2623 ZZXY= -6.0654 N-N= 5.137799673728D+02 E-N=-2.194342095975D+03 KE= 4.949794767518D+02 Exact polarizability: 94.337 -2.053 85.092 3.923 -0.171 86.926 Approx polarizability: 93.216 -4.157 91.991 5.563 -0.561 98.581 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00491 5.51658 1.96845 1.84013 2 H(1) -0.00023 -1.04497 -0.37287 -0.34856 3 H(1) 0.00027 1.21474 0.43345 0.40519 4 H(1) 0.00222 9.93587 3.54537 3.31425 5 C(13) -0.01561 -17.55275 -6.26326 -5.85497 6 H(1) -0.00023 -1.04088 -0.37141 -0.34720 7 C(13) 0.04460 50.13882 17.89078 16.72451 8 H(1) -0.01656 -74.01614 -26.41080 -24.68913 9 C(13) -0.00573 -6.43600 -2.29652 -2.14682 10 H(1) 0.00062 2.79254 0.99645 0.93149 11 H(1) 0.01139 50.91980 18.16945 16.98502 12 C(13) 0.00824 9.26632 3.30645 3.09091 13 H(1) -0.00024 -1.09509 -0.39076 -0.36528 14 H(1) -0.00019 -0.83418 -0.29766 -0.27825 15 H(1) -0.00020 -0.87630 -0.31268 -0.29230 16 O(17) 0.04292 -26.01516 -9.28285 -8.67772 17 O(17) 0.03789 -22.96661 -8.19506 -7.66084 18 H(1) 0.00165 7.39624 2.63916 2.46712 19 O(17) 0.01917 -11.61781 -4.14552 -3.87529 20 O(17) 0.02643 -16.02053 -5.71652 -5.34387 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001495 -0.007202 0.008696 2 Atom -0.001375 -0.000598 0.001973 3 Atom -0.001336 -0.004474 0.005810 4 Atom 0.002382 -0.003346 0.000965 5 Atom 0.055770 -0.030901 -0.024870 6 Atom 0.004039 0.000155 -0.004194 7 Atom -0.273813 -0.305386 0.579199 8 Atom 0.002582 -0.080973 0.078391 9 Atom -0.001910 -0.002895 0.004805 10 Atom -0.005845 0.009850 -0.004004 11 Atom -0.002653 -0.000443 0.003096 12 Atom 0.015425 -0.006428 -0.008997 13 Atom 0.006599 -0.002919 -0.003680 14 Atom 0.001922 0.000235 -0.002158 15 Atom 0.004554 -0.002123 -0.002431 16 Atom 0.248625 -0.070054 -0.178571 17 Atom 1.364999 -0.955645 -0.409353 18 Atom -0.004820 0.007873 -0.003053 19 Atom -0.131396 -0.232515 0.363911 20 Atom -0.012779 -0.001618 0.014397 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006770 -0.013444 0.008240 2 Atom -0.002242 -0.002830 0.004479 3 Atom -0.000170 -0.003763 -0.001086 4 Atom -0.000287 -0.002856 0.000667 5 Atom -0.035763 0.017471 -0.007624 6 Atom 0.007616 -0.001433 -0.003799 7 Atom 0.001476 -0.167806 0.003927 8 Atom -0.040810 0.111079 -0.044788 9 Atom 0.008360 0.008630 0.009039 10 Atom 0.003247 0.001896 0.004623 11 Atom 0.003681 0.004476 0.004686 12 Atom 0.006084 -0.002349 0.000253 13 Atom 0.001499 0.001293 -0.000094 14 Atom 0.003393 0.000772 0.000641 15 Atom 0.005161 -0.002691 -0.001839 16 Atom 0.206767 0.094864 0.013193 17 Atom -0.150723 1.126573 -0.076894 18 Atom -0.002357 0.001011 0.003833 19 Atom 0.110149 -0.327168 -0.189053 20 Atom -0.019635 0.000223 0.018536 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0118 -1.581 -0.564 -0.527 0.6733 0.7238 0.1508 1 C(13) Bbb -0.0101 -1.353 -0.483 -0.451 0.5037 -0.5983 0.6231 Bcc 0.0219 2.934 1.047 0.979 -0.5412 0.3436 0.7675 Baa -0.0040 -2.123 -0.757 -0.708 0.0727 0.8132 -0.5775 2 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.9140 0.1774 0.3648 Bcc 0.0069 3.691 1.317 1.231 -0.3991 0.5543 0.7304 Baa -0.0047 -2.527 -0.902 -0.843 0.2567 0.9478 0.1892 3 H(1) Bbb -0.0028 -1.474 -0.526 -0.492 0.8846 -0.3092 0.3492 Bcc 0.0075 4.001 1.428 1.334 -0.3894 -0.0777 0.9178 Baa -0.0035 -1.842 -0.657 -0.614 -0.0355 0.9845 -0.1717 4 H(1) Bbb -0.0012 -0.648 -0.231 -0.216 0.6219 0.1562 0.7673 Bcc 0.0047 2.490 0.888 0.831 0.7823 -0.0795 -0.6179 Baa -0.0439 -5.885 -2.100 -1.963 0.3243 0.9426 0.0800 5 C(13) Bbb -0.0285 -3.823 -1.364 -1.275 -0.2077 -0.0116 0.9781 Bcc 0.0723 9.708 3.464 3.238 0.9229 -0.3339 0.1920 Baa -0.0075 -3.995 -1.426 -1.333 -0.3741 0.6840 0.6263 6 H(1) Bbb -0.0033 -1.752 -0.625 -0.585 0.5452 -0.3841 0.7452 Bcc 0.0108 5.748 2.051 1.917 0.7502 0.6202 -0.2292 Baa -0.3077 -41.291 -14.734 -13.773 0.7128 -0.6877 0.1379 7 C(13) Bbb -0.3033 -40.704 -14.524 -13.578 0.6762 0.7260 0.1253 Bcc 0.6110 81.995 29.258 27.351 -0.1863 0.0039 0.9825 Baa -0.0976 -52.075 -18.582 -17.370 0.3849 0.9229 -0.0081 8 H(1) Bbb -0.0746 -39.786 -14.197 -13.271 0.7248 -0.3077 -0.6164 Bcc 0.1722 91.861 32.778 30.642 0.5714 -0.2314 0.7874 Baa -0.0108 -1.455 -0.519 -0.485 -0.6254 0.7736 -0.1020 9 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 -0.5860 -0.3793 0.7161 Bcc 0.0179 2.401 0.857 0.801 0.5153 0.5076 0.6905 Baa -0.0070 -3.757 -1.341 -1.253 0.8690 -0.0319 -0.4938 10 H(1) Bbb -0.0050 -2.647 -0.944 -0.883 0.4521 -0.3546 0.8185 Bcc 0.0120 6.404 2.285 2.136 0.2012 0.9345 0.2937 Baa -0.0056 -2.975 -1.062 -0.992 0.8770 -0.4258 -0.2225 11 H(1) Bbb -0.0036 -1.913 -0.683 -0.638 0.1939 0.7374 -0.6470 Bcc 0.0092 4.889 1.744 1.631 0.4396 0.5243 0.7293 Baa -0.0096 -1.290 -0.460 -0.430 0.1867 -0.4266 0.8850 12 C(13) Bbb -0.0076 -1.017 -0.363 -0.339 -0.1833 0.8698 0.4580 Bcc 0.0172 2.307 0.823 0.769 0.9652 0.2477 -0.0842 Baa -0.0039 -2.100 -0.749 -0.700 -0.1605 0.3231 0.9327 13 H(1) Bbb -0.0030 -1.624 -0.580 -0.542 -0.0995 0.9348 -0.3410 Bcc 0.0070 3.724 1.329 1.242 0.9820 0.1476 0.1178 Baa -0.0024 -1.294 -0.462 -0.432 -0.5716 0.7860 -0.2356 14 H(1) Bbb -0.0023 -1.225 -0.437 -0.409 -0.2571 0.1011 0.9611 Bcc 0.0047 2.519 0.899 0.840 0.7792 0.6099 0.1443 Baa -0.0050 -2.665 -0.951 -0.889 -0.4254 0.8852 0.1882 15 H(1) Bbb -0.0033 -1.785 -0.637 -0.595 0.3427 -0.0349 0.9388 Bcc 0.0083 4.449 1.588 1.484 0.8376 0.4639 -0.2885 Baa -0.2144 15.512 5.535 5.174 -0.3692 0.4548 0.8105 16 O(17) Bbb -0.1512 10.940 3.904 3.649 -0.2709 0.7816 -0.5619 Bcc 0.3656 -26.453 -9.439 -8.824 0.8890 0.4270 0.1653 Baa -0.9667 69.947 24.959 23.332 -0.0825 0.9510 0.2979 17 O(17) Bbb -0.9551 69.108 24.659 23.052 -0.4321 -0.3035 0.8492 Bcc 1.9217 -139.055 -49.618 -46.384 0.8981 -0.0587 0.4360 Baa -0.0064 -3.406 -1.216 -1.136 0.7813 0.2792 -0.5583 18 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.6088 -0.1435 0.7802 Bcc 0.0094 4.990 1.781 1.665 -0.1377 0.9495 0.2821 Baa -0.3065 22.180 7.914 7.398 0.7439 -0.6431 0.1817 19 O(17) Bbb -0.2784 20.144 7.188 6.719 0.5082 0.7210 0.4711 Bcc 0.5849 -42.324 -15.102 -14.118 -0.4339 -0.2581 0.8632 Baa -0.0308 2.229 0.795 0.744 0.7108 0.6496 -0.2699 20 O(17) Bbb 0.0011 -0.081 -0.029 -0.027 0.6455 -0.4499 0.6172 Bcc 0.0297 -2.148 -0.766 -0.717 -0.2795 0.6129 0.7390 --------------------------------------------------------------------------------- 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 ----2023.1866 -6.8503 -2.6400 0.0008 0.0010 0.0012 Low frequencies --- 3.9296 73.0255 96.1953 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 57.4108911 84.3148778 17.4657361 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 -- -2023.1866 73.0173 96.1872 Red. masses -- 1.1102 3.5556 2.6334 Frc consts -- 2.6774 0.0112 0.0144 IR Inten -- 793.2480 5.3160 6.6284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.17 0.02 -0.04 0.13 -0.01 2 1 0.00 0.00 0.00 -0.01 0.22 -0.14 -0.02 0.13 -0.06 3 1 0.00 0.00 -0.01 0.14 0.30 0.09 -0.11 0.17 0.05 4 1 0.00 0.00 0.02 0.05 0.10 0.08 -0.04 0.17 -0.06 5 6 0.00 0.00 0.01 0.00 0.02 0.06 0.00 0.02 0.05 6 1 0.01 0.00 -0.01 0.03 -0.01 0.19 0.00 0.01 0.11 7 6 0.00 0.01 -0.06 0.00 0.04 -0.01 0.01 -0.01 0.09 8 1 0.65 -0.24 0.72 -0.05 0.00 -0.01 0.06 -0.02 0.09 9 6 0.00 0.00 0.01 0.00 0.03 0.01 0.04 -0.05 0.13 10 1 0.01 0.00 0.00 0.08 0.05 -0.12 -0.02 -0.03 0.36 11 1 0.00 0.00 0.00 -0.15 0.11 0.03 0.24 -0.21 0.11 12 6 0.00 0.00 0.00 0.10 -0.08 0.21 -0.08 0.09 -0.12 13 1 0.00 0.00 0.00 0.04 -0.07 0.40 -0.03 0.03 -0.44 14 1 0.00 0.00 0.00 0.08 -0.06 0.19 -0.01 0.01 -0.02 15 1 0.00 0.00 0.00 0.27 -0.20 0.19 -0.30 0.33 -0.09 16 8 0.02 -0.01 -0.02 -0.09 -0.10 -0.02 0.03 -0.04 -0.03 17 8 -0.05 0.02 0.00 -0.10 -0.17 0.00 0.08 -0.09 0.03 18 1 0.00 0.00 0.00 -0.09 0.24 -0.28 -0.05 0.22 -0.22 19 8 0.00 -0.01 0.01 0.01 0.03 -0.07 -0.04 -0.05 0.06 20 8 0.00 0.00 0.00 0.04 0.06 -0.17 0.01 0.01 -0.15 4 5 6 A A A Frequencies -- 138.6395 171.0759 197.6740 Red. masses -- 2.9678 1.2026 1.5979 Frc consts -- 0.0336 0.0207 0.0368 IR Inten -- 3.3810 82.7378 4.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.01 0.06 0.04 0.01 0.06 0.04 0.02 2 1 0.05 0.04 -0.06 0.01 0.07 -0.07 0.10 0.03 -0.01 3 1 0.17 0.06 -0.01 0.16 0.11 0.01 0.05 0.04 0.02 4 1 0.09 -0.04 0.05 0.07 -0.02 0.09 0.06 0.09 0.05 5 6 0.04 -0.01 -0.02 0.00 0.01 0.00 0.01 0.00 0.01 6 1 0.04 -0.01 0.02 -0.02 0.01 0.02 -0.06 0.02 0.02 7 6 0.04 0.00 -0.06 0.00 -0.02 -0.03 0.00 -0.06 0.01 8 1 0.03 0.04 -0.05 -0.02 -0.03 -0.03 0.02 -0.07 0.02 9 6 0.01 -0.03 0.07 -0.02 -0.02 0.01 -0.07 0.00 -0.04 10 1 -0.04 -0.03 0.21 -0.03 -0.02 0.04 -0.14 -0.07 -0.16 11 1 0.02 -0.19 0.06 -0.03 -0.06 0.01 -0.13 0.12 -0.04 12 6 0.00 0.18 0.09 -0.01 0.05 0.03 -0.06 0.09 0.02 13 1 0.05 0.15 -0.12 0.00 0.04 -0.04 0.15 0.36 0.41 14 1 -0.04 0.12 0.31 -0.03 0.03 0.12 -0.32 0.37 -0.32 15 1 0.00 0.45 0.10 0.00 0.14 0.04 0.01 -0.38 -0.01 16 8 0.00 -0.04 -0.03 0.00 0.01 0.00 0.07 0.03 0.02 17 8 -0.02 -0.04 -0.04 -0.02 -0.01 -0.01 0.05 0.00 0.01 18 1 -0.57 -0.03 -0.11 0.63 -0.51 0.46 -0.11 0.06 -0.12 19 8 0.05 -0.03 -0.16 -0.03 -0.02 0.01 -0.02 -0.07 0.01 20 8 -0.17 -0.04 0.14 -0.03 -0.01 -0.05 -0.03 -0.05 -0.05 7 8 9 A A A Frequencies -- 205.2891 219.9399 230.7457 Red. masses -- 1.1336 3.1777 2.8947 Frc consts -- 0.0281 0.0906 0.0908 IR Inten -- 4.5601 12.8363 6.8734 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.07 0.14 -0.02 0.12 -0.13 0.05 2 1 -0.37 0.17 -0.26 0.27 0.08 -0.06 0.24 -0.21 0.25 3 1 0.53 0.30 0.02 -0.04 0.10 0.00 0.10 -0.35 -0.11 4 1 0.06 -0.50 0.27 0.07 0.36 0.00 0.12 -0.03 0.12 5 6 0.00 -0.01 -0.02 -0.05 0.01 -0.02 0.02 0.04 -0.05 6 1 0.00 -0.01 -0.02 -0.16 0.04 0.01 -0.01 0.07 -0.12 7 6 -0.01 0.00 0.00 -0.05 -0.09 -0.06 0.01 0.00 -0.02 8 1 0.01 0.01 0.00 -0.09 -0.06 -0.07 -0.03 -0.11 -0.07 9 6 -0.01 0.00 0.00 -0.10 -0.07 -0.04 -0.02 0.05 -0.08 10 1 -0.01 0.00 0.00 -0.11 -0.07 -0.04 -0.02 0.02 -0.16 11 1 -0.01 0.00 0.00 -0.16 -0.09 -0.03 -0.09 0.12 -0.07 12 6 -0.02 -0.02 -0.01 -0.08 -0.01 0.06 0.03 0.06 0.03 13 1 -0.04 -0.05 -0.04 -0.18 -0.17 -0.20 -0.09 -0.08 -0.15 14 1 0.01 -0.05 0.00 0.01 -0.19 0.39 0.10 -0.09 0.31 15 1 -0.03 0.00 -0.01 -0.02 0.36 0.07 0.11 0.36 0.04 16 8 0.00 0.00 -0.01 0.01 0.08 0.01 0.08 0.08 -0.03 17 8 0.03 0.04 -0.01 -0.06 0.08 -0.02 -0.05 -0.14 -0.02 18 1 -0.11 0.14 -0.10 -0.09 0.19 -0.21 -0.11 0.30 -0.16 19 8 -0.03 0.00 0.04 0.02 -0.03 0.01 -0.12 0.00 0.17 20 8 0.01 -0.01 0.00 0.22 -0.16 0.06 -0.04 0.05 -0.06 10 11 12 A A A Frequencies -- 270.4435 287.3431 308.1656 Red. masses -- 3.9472 2.1153 4.4402 Frc consts -- 0.1701 0.1029 0.2484 IR Inten -- 1.0918 0.8316 6.0867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.03 0.09 -0.03 -0.01 -0.08 0.02 -0.06 2 1 -0.59 0.12 -0.07 0.18 -0.07 0.07 -0.11 0.04 -0.11 3 1 -0.04 0.17 0.04 0.12 -0.14 -0.11 -0.17 0.08 0.03 4 1 -0.22 -0.40 -0.10 0.10 0.04 0.09 -0.08 0.02 -0.19 5 6 -0.01 0.09 0.01 -0.02 0.05 -0.07 0.02 -0.03 0.00 6 1 -0.06 0.14 -0.15 0.00 0.04 -0.09 0.12 -0.09 0.06 7 6 0.03 -0.03 -0.01 -0.01 0.04 -0.03 0.06 -0.03 -0.04 8 1 -0.11 -0.11 -0.06 -0.05 0.07 -0.07 -0.09 0.02 -0.07 9 6 0.06 -0.05 -0.01 0.06 -0.08 0.16 0.17 -0.05 -0.10 10 1 0.04 -0.04 0.05 0.09 0.01 0.43 0.15 -0.05 -0.06 11 1 0.07 -0.09 -0.01 0.19 -0.35 0.14 0.16 -0.05 -0.10 12 6 0.06 0.05 0.00 -0.01 -0.02 0.00 0.23 0.18 0.00 13 1 0.15 0.12 0.04 0.17 0.16 0.19 0.39 0.30 0.05 14 1 -0.03 0.12 -0.01 -0.14 0.17 -0.34 0.00 0.28 0.09 15 1 0.08 0.02 0.00 -0.14 -0.37 -0.01 0.35 0.20 -0.01 16 8 0.15 0.21 0.06 -0.05 0.04 -0.06 -0.15 -0.10 0.03 17 8 -0.17 -0.16 0.03 -0.09 -0.02 -0.06 -0.09 0.15 -0.01 18 1 0.04 -0.08 0.00 0.03 0.08 0.00 -0.03 0.15 -0.09 19 8 0.06 -0.03 -0.06 -0.04 0.05 0.04 -0.12 -0.08 0.17 20 8 0.06 -0.06 0.01 0.07 -0.01 0.04 0.01 -0.09 -0.02 13 14 15 A A A Frequencies -- 429.8485 530.4313 578.0470 Red. masses -- 4.5127 3.6817 3.1816 Frc consts -- 0.4913 0.6103 0.6264 IR Inten -- 2.3899 4.1360 0.9551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.23 0.04 -0.01 -0.07 -0.06 0.03 0.17 2 1 -0.07 -0.06 0.47 -0.05 0.00 0.02 -0.34 0.06 0.49 3 1 0.13 -0.23 -0.02 -0.04 -0.04 -0.06 -0.19 -0.08 0.14 4 1 -0.05 -0.12 0.44 0.04 -0.08 -0.23 -0.07 -0.23 -0.15 5 6 -0.14 0.17 0.06 0.16 0.08 -0.02 0.20 0.13 0.11 6 1 -0.13 0.15 0.12 0.28 0.03 -0.03 0.21 0.08 0.31 7 6 -0.11 0.05 0.03 0.09 0.12 0.07 0.09 -0.01 -0.12 8 1 0.08 0.02 0.18 0.06 0.21 0.01 -0.05 -0.06 -0.20 9 6 0.06 0.02 -0.05 0.01 0.24 0.12 -0.05 -0.07 -0.03 10 1 0.08 0.03 -0.07 -0.04 0.15 -0.13 -0.11 -0.08 0.06 11 1 0.07 0.07 -0.05 -0.06 0.48 0.13 -0.12 -0.22 -0.03 12 6 0.10 0.06 -0.01 -0.06 0.00 0.00 -0.09 -0.03 0.03 13 1 0.13 0.08 0.00 -0.25 -0.15 -0.03 -0.10 -0.04 0.04 14 1 0.03 0.07 0.06 0.25 -0.11 -0.19 -0.09 -0.03 0.01 15 1 0.17 0.10 -0.02 -0.24 -0.12 0.01 -0.09 -0.06 0.02 16 8 -0.11 0.03 -0.15 -0.03 0.00 0.00 0.02 -0.06 -0.05 17 8 0.19 -0.05 0.00 -0.06 0.00 0.01 -0.02 0.06 -0.16 18 1 0.06 -0.15 0.00 0.00 -0.15 -0.03 -0.01 0.05 -0.01 19 8 -0.07 0.00 -0.13 -0.08 -0.10 -0.03 0.01 -0.02 0.05 20 8 0.08 -0.17 0.01 0.00 -0.23 -0.02 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 595.5748 675.2896 775.9565 Red. masses -- 5.7632 6.2661 1.6210 Frc consts -- 1.2045 1.6836 0.5750 IR Inten -- 4.6272 8.1996 2.0898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.06 0.01 0.17 -0.03 0.01 0.03 2 1 -0.07 0.03 -0.13 0.15 0.00 -0.13 0.02 0.00 -0.01 3 1 -0.16 0.11 0.14 -0.02 0.16 0.27 0.01 0.03 0.03 4 1 0.01 -0.03 -0.32 -0.06 0.23 0.34 -0.03 0.06 0.11 5 6 0.14 -0.07 0.05 -0.11 -0.24 0.08 -0.06 -0.03 -0.01 6 1 0.18 -0.10 0.08 -0.16 -0.23 0.10 -0.10 -0.01 -0.04 7 6 -0.12 0.13 -0.23 -0.12 0.02 0.11 0.05 0.00 -0.10 8 1 0.11 0.09 -0.10 -0.10 -0.03 -0.14 -0.04 -0.07 -0.07 9 6 -0.03 -0.02 -0.06 0.05 0.15 0.09 -0.03 0.13 -0.04 10 1 0.06 0.13 0.31 0.11 0.18 0.08 -0.13 0.20 0.50 11 1 0.03 -0.47 -0.08 0.15 0.20 0.08 0.26 -0.39 -0.07 12 6 -0.01 -0.01 0.01 0.09 0.04 -0.02 0.00 0.03 -0.01 13 1 -0.02 0.02 0.12 0.02 -0.01 -0.02 -0.34 -0.13 0.27 14 1 -0.07 0.02 0.03 0.20 0.00 -0.09 0.24 -0.11 -0.01 15 1 0.12 -0.05 -0.01 0.03 -0.01 -0.02 0.26 -0.16 -0.04 16 8 0.13 -0.06 0.14 0.28 -0.09 0.01 -0.01 0.01 0.00 17 8 0.11 -0.06 0.13 -0.11 0.08 -0.32 0.02 -0.01 0.03 18 1 0.04 0.08 -0.01 0.03 -0.02 0.01 -0.03 -0.02 -0.02 19 8 -0.31 0.19 -0.10 -0.08 0.05 -0.04 0.06 -0.05 0.05 20 8 0.05 -0.07 0.03 0.00 -0.05 0.00 -0.03 -0.03 -0.02 19 20 21 A A A Frequencies -- 831.8116 902.2456 955.4808 Red. masses -- 2.0929 1.9884 2.0977 Frc consts -- 0.8532 0.9537 1.1284 IR Inten -- 14.2419 2.0685 14.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.08 0.03 -0.08 0.11 -0.09 0.00 0.04 2 1 -0.04 -0.01 0.03 0.02 0.02 -0.41 0.18 -0.05 -0.11 3 1 0.02 -0.07 -0.10 -0.26 0.38 0.60 0.13 0.05 -0.02 4 1 0.05 -0.12 -0.19 0.01 0.18 -0.23 -0.07 0.22 0.41 5 6 0.09 0.04 0.03 0.08 -0.10 0.04 -0.02 0.00 -0.05 6 1 0.12 0.02 0.08 0.10 -0.03 -0.26 0.23 -0.06 -0.20 7 6 -0.11 0.01 0.22 -0.01 0.02 0.01 0.10 0.11 0.00 8 1 0.02 -0.01 0.16 0.06 0.08 0.04 0.06 0.23 -0.04 9 6 -0.03 -0.02 -0.09 0.00 -0.01 -0.01 0.08 -0.04 -0.07 10 1 -0.12 0.02 0.29 0.03 0.01 -0.01 0.17 0.01 -0.08 11 1 0.42 -0.16 -0.12 0.02 0.00 -0.01 0.23 0.06 -0.08 12 6 -0.03 -0.01 -0.04 -0.01 -0.01 0.00 -0.15 -0.07 0.02 13 1 -0.13 0.01 0.28 0.03 0.02 0.01 0.04 0.09 0.10 14 1 -0.17 -0.05 0.29 -0.07 0.01 0.04 -0.49 0.03 0.30 15 1 0.49 0.03 -0.07 0.02 0.02 0.00 0.07 0.12 0.02 16 8 0.00 0.00 -0.01 -0.10 0.14 -0.07 0.04 -0.04 -0.01 17 8 -0.03 0.02 -0.05 0.03 -0.03 -0.03 -0.02 0.01 0.03 18 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 19 8 0.01 0.00 -0.03 0.01 -0.01 0.01 0.03 0.05 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.08 -0.03 22 23 24 A A A Frequencies -- 985.0812 1033.8137 1045.7448 Red. masses -- 3.3325 5.3410 2.4445 Frc consts -- 1.9053 3.3632 1.5751 IR Inten -- 13.1675 7.9186 14.3097 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.05 0.01 -0.01 -0.07 -0.06 -0.01 0.01 2 1 -0.10 0.03 0.06 0.01 -0.01 -0.07 0.15 -0.05 -0.13 3 1 -0.06 -0.08 -0.06 0.03 -0.07 -0.13 0.11 0.05 -0.03 4 1 0.06 -0.17 -0.28 0.01 -0.06 -0.09 -0.05 0.19 0.27 5 6 -0.01 -0.01 0.06 -0.07 0.04 0.03 0.03 0.06 -0.05 6 1 -0.12 0.00 0.21 -0.15 0.04 0.13 0.26 0.01 -0.21 7 6 -0.13 0.05 -0.02 0.02 0.01 -0.05 0.05 0.01 0.04 8 1 -0.07 -0.19 0.01 0.05 -0.30 0.16 0.15 0.11 0.12 9 6 -0.04 0.03 -0.02 0.17 0.09 -0.07 -0.09 -0.10 0.03 10 1 0.30 0.28 0.08 0.43 0.27 -0.02 -0.44 -0.35 -0.05 11 1 -0.24 -0.24 -0.01 0.20 0.00 -0.08 -0.21 -0.07 0.04 12 6 0.05 -0.05 0.02 -0.14 -0.04 0.09 0.08 0.05 -0.05 13 1 0.35 0.09 -0.24 -0.01 0.04 0.01 -0.14 -0.09 0.04 14 1 -0.16 0.11 -0.07 -0.29 0.05 0.08 0.32 -0.07 -0.10 15 1 -0.23 0.12 0.05 -0.26 0.07 0.10 0.14 -0.12 -0.06 16 8 -0.01 0.02 0.03 -0.13 0.07 0.29 -0.06 0.01 0.15 17 8 0.02 -0.01 -0.04 0.14 -0.09 -0.25 0.05 -0.04 -0.12 18 1 0.00 0.02 -0.05 -0.02 -0.03 0.01 0.03 0.04 -0.01 19 8 0.18 0.15 0.12 -0.04 -0.13 -0.02 0.01 0.10 0.02 20 8 -0.12 -0.18 -0.09 0.05 0.07 0.03 -0.04 -0.06 -0.02 25 26 27 A A A Frequencies -- 1066.3857 1084.1111 1129.0061 Red. masses -- 1.5644 2.3100 2.5020 Frc consts -- 1.0481 1.5996 1.8790 IR Inten -- 1.5495 13.0739 3.0788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.03 0.01 -0.05 -0.05 -0.06 -0.03 -0.12 2 1 0.25 -0.11 -0.20 0.09 -0.05 -0.18 0.26 -0.13 -0.15 3 1 0.19 0.04 -0.10 0.04 0.01 -0.03 0.23 -0.10 -0.31 4 1 -0.06 0.20 0.35 0.01 0.01 -0.03 -0.04 0.03 0.25 5 6 0.08 0.03 0.05 -0.02 0.01 0.11 0.03 -0.06 0.24 6 1 0.33 -0.04 -0.06 -0.01 0.00 0.15 0.00 -0.09 0.44 7 6 -0.05 0.06 0.04 0.01 -0.07 0.03 0.06 0.01 -0.10 8 1 -0.13 -0.22 0.02 -0.17 -0.33 0.04 -0.11 -0.05 -0.08 9 6 -0.05 0.02 -0.08 0.17 -0.06 -0.07 -0.04 0.00 0.11 10 1 0.11 0.18 0.13 -0.05 -0.22 -0.12 -0.11 -0.08 -0.07 11 1 -0.26 -0.35 -0.06 0.13 0.03 -0.07 0.03 0.23 0.11 12 6 0.04 0.00 0.05 -0.09 0.10 0.10 0.01 -0.03 -0.09 13 1 0.12 -0.01 -0.19 -0.47 -0.17 0.09 0.09 0.08 0.11 14 1 0.08 0.06 -0.18 0.37 -0.07 -0.17 -0.16 -0.03 0.19 15 1 -0.30 -0.01 0.07 -0.30 -0.24 0.10 0.35 0.09 -0.10 16 8 0.01 0.00 -0.03 0.00 0.02 -0.06 -0.03 0.09 -0.05 17 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.02 -0.01 -0.02 18 1 -0.02 -0.04 0.00 0.03 0.05 0.00 -0.01 0.00 0.00 19 8 0.00 -0.08 -0.01 -0.01 0.11 -0.01 -0.01 0.00 0.01 20 8 0.02 0.03 0.01 -0.03 -0.04 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1159.7404 1188.2590 1235.7239 Red. masses -- 1.5639 2.5935 2.2204 Frc consts -- 1.2393 2.1576 1.9977 IR Inten -- 2.0385 20.9821 25.8632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.02 -0.07 0.13 0.03 0.06 0.04 0.00 2 1 -0.04 0.03 0.28 0.01 0.02 0.49 -0.16 0.07 0.17 3 1 0.02 -0.14 -0.20 0.09 -0.10 -0.21 -0.13 -0.08 0.00 4 1 0.00 -0.16 0.06 -0.05 -0.10 0.34 0.05 -0.13 -0.11 5 6 0.01 -0.14 0.03 0.18 -0.16 -0.10 -0.10 -0.09 0.00 6 1 -0.04 -0.14 0.14 0.17 -0.12 -0.28 0.12 -0.19 0.06 7 6 -0.01 0.06 0.03 -0.06 -0.15 0.00 0.21 0.10 0.09 8 1 0.29 0.73 -0.01 -0.11 -0.47 0.03 -0.23 -0.49 0.15 9 6 0.02 -0.04 -0.08 0.03 0.06 0.03 -0.04 0.03 -0.05 10 1 -0.02 -0.05 -0.01 0.09 0.09 0.02 -0.42 -0.18 0.12 11 1 -0.08 -0.15 -0.07 0.20 0.13 0.01 -0.07 -0.25 -0.05 12 6 0.00 0.03 0.04 -0.01 -0.01 0.01 0.03 -0.06 0.02 13 1 -0.10 -0.06 -0.05 0.04 0.03 0.01 0.20 0.02 -0.11 14 1 0.13 0.01 -0.11 -0.03 0.00 0.02 -0.16 0.06 -0.01 15 1 -0.16 -0.08 0.04 -0.01 0.03 0.01 -0.14 0.09 0.04 16 8 -0.01 0.07 -0.01 -0.07 0.07 0.00 -0.01 0.04 -0.02 17 8 -0.01 -0.02 -0.01 0.02 -0.01 0.02 0.00 0.01 0.00 18 1 0.01 -0.01 0.01 0.02 0.05 0.00 0.01 0.01 0.00 19 8 0.01 -0.03 0.02 -0.02 0.07 -0.02 -0.06 0.03 -0.04 20 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1238.5037 1317.9946 1360.6947 Red. masses -- 2.0226 1.2741 1.2928 Frc consts -- 1.8279 1.3040 1.4102 IR Inten -- 36.2165 20.4672 13.5673 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.02 0.01 0.00 0.01 0.01 -0.03 0.00 2 1 -0.10 0.06 0.14 -0.01 0.01 -0.01 -0.09 0.01 -0.02 3 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 -0.07 0.05 0.11 4 1 0.03 -0.09 -0.07 0.00 0.00 -0.05 0.00 0.11 0.06 5 6 -0.04 -0.05 -0.04 -0.03 0.01 -0.01 -0.05 0.03 -0.08 6 1 0.37 -0.22 -0.03 0.31 -0.14 0.08 0.54 -0.36 0.64 7 6 -0.09 0.19 -0.04 -0.06 0.04 -0.07 0.01 -0.10 0.01 8 1 -0.23 -0.41 -0.01 -0.03 -0.03 -0.05 0.07 0.12 0.03 9 6 0.04 -0.10 0.06 -0.06 -0.03 -0.01 0.00 0.02 0.01 10 1 0.19 -0.06 -0.19 -0.26 -0.14 0.06 0.17 0.13 0.01 11 1 -0.31 0.08 0.09 0.69 0.40 -0.07 -0.11 -0.07 0.01 12 6 -0.03 0.07 -0.06 0.04 -0.01 0.07 -0.02 0.00 -0.01 13 1 -0.28 -0.04 0.19 0.10 -0.04 -0.17 0.02 0.04 0.02 14 1 0.12 -0.09 0.11 0.04 0.07 -0.14 0.03 -0.03 0.00 15 1 0.23 -0.13 -0.09 -0.18 0.00 0.08 0.08 0.01 -0.02 16 8 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.04 0.00 17 8 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 18 1 -0.08 -0.11 -0.03 -0.07 -0.09 -0.03 0.04 0.06 0.02 19 8 0.05 -0.07 0.03 0.02 -0.02 0.02 -0.01 0.02 -0.01 20 8 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1384.7553 1397.1534 1418.0440 Red. masses -- 1.5179 1.4480 1.1527 Frc consts -- 1.7149 1.6654 1.3656 IR Inten -- 10.5624 0.8907 58.6607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.01 0.04 0.04 0.01 -0.01 -0.02 2 1 0.04 0.04 -0.09 0.04 0.07 -0.20 -0.03 -0.01 0.08 3 1 -0.01 -0.15 -0.13 0.06 -0.24 -0.22 -0.04 0.06 0.06 4 1 0.01 -0.15 -0.15 0.01 -0.13 -0.27 0.01 0.02 0.08 5 6 -0.05 0.00 0.07 -0.06 0.02 0.08 0.00 0.00 0.00 6 1 0.20 -0.01 -0.34 0.53 -0.09 -0.47 -0.01 0.01 -0.01 7 6 0.10 -0.03 0.02 -0.05 -0.08 -0.03 -0.03 0.03 -0.02 8 1 -0.03 0.03 0.05 0.02 0.18 -0.02 -0.01 -0.03 -0.02 9 6 -0.13 -0.07 0.00 0.08 0.08 0.01 0.01 0.00 0.00 10 1 0.61 0.38 -0.08 -0.28 -0.15 0.03 -0.11 -0.07 0.00 11 1 0.23 0.06 -0.03 -0.19 -0.12 0.03 0.02 0.03 0.00 12 6 -0.01 0.05 0.01 -0.02 -0.04 -0.01 -0.01 -0.01 0.01 13 1 -0.02 0.00 -0.10 0.09 0.06 0.06 0.03 0.02 0.00 14 1 0.18 -0.04 -0.06 -0.05 -0.01 -0.01 0.02 -0.01 -0.02 15 1 0.12 -0.13 -0.01 0.03 0.13 0.00 0.01 0.03 0.01 16 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 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 0.11 0.17 0.05 0.01 0.03 0.01 0.50 0.80 0.22 19 8 -0.02 0.02 -0.02 0.01 0.00 0.00 0.02 -0.05 -0.04 20 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.04 -0.02 0.03 37 38 39 A A A Frequencies -- 1420.7332 1425.1033 1480.8835 Red. masses -- 1.2920 1.3142 1.0769 Frc consts -- 1.5365 1.5726 1.3914 IR Inten -- 2.7004 16.2472 4.1493 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.10 -0.04 0.01 0.09 0.01 0.00 0.01 2 1 -0.14 -0.03 0.32 0.12 0.02 -0.27 -0.15 0.06 -0.05 3 1 -0.26 0.20 0.23 0.26 -0.16 -0.20 0.00 -0.09 -0.07 4 1 0.05 0.02 0.35 -0.05 0.02 -0.31 0.01 0.12 0.03 5 6 -0.02 0.01 0.05 0.04 -0.02 -0.06 0.00 -0.01 0.01 6 1 0.08 0.03 -0.22 -0.21 0.01 0.24 -0.01 0.01 -0.03 7 6 -0.01 -0.01 -0.01 0.00 0.04 0.01 0.02 -0.01 0.00 8 1 -0.01 0.04 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 9 6 0.02 0.01 0.00 0.01 0.00 -0.01 0.03 -0.05 -0.05 10 1 -0.03 -0.02 0.01 -0.07 -0.06 -0.01 -0.02 0.14 0.68 11 1 -0.03 -0.01 0.00 -0.01 -0.03 -0.01 -0.34 0.56 0.02 12 6 -0.09 -0.01 0.04 -0.09 -0.01 0.04 0.00 0.00 0.00 13 1 0.29 0.18 -0.20 0.31 0.18 -0.23 0.00 -0.03 -0.10 14 1 0.29 -0.11 -0.24 0.31 -0.12 -0.25 -0.05 0.01 0.03 15 1 0.40 0.05 0.00 0.41 0.04 0.00 0.04 -0.10 -0.01 16 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 -0.14 -0.04 0.02 0.03 0.01 0.01 0.02 0.00 19 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 20 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.1843 1506.3248 1508.6493 Red. masses -- 1.0485 1.0381 1.0505 Frc consts -- 1.3736 1.3878 1.4087 IR Inten -- 5.8372 5.7169 7.8574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.04 0.00 2 1 0.17 -0.17 0.48 -0.07 0.03 -0.01 -0.61 0.18 0.05 3 1 0.53 0.44 0.09 0.00 -0.03 -0.02 0.23 -0.14 -0.19 4 1 -0.04 0.13 -0.43 0.00 0.07 0.01 0.01 0.65 -0.02 5 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 6 1 0.09 -0.04 -0.07 0.00 0.00 -0.01 -0.01 0.01 -0.09 7 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.01 0.01 10 1 0.02 0.03 0.07 -0.07 -0.02 -0.02 0.04 -0.01 -0.15 11 1 -0.05 0.05 0.00 0.06 -0.04 -0.02 0.09 -0.11 0.00 12 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.35 0.27 -0.06 -0.05 -0.03 0.02 14 1 0.01 -0.01 0.03 0.20 -0.32 0.56 -0.02 0.04 -0.07 15 1 0.00 -0.03 0.00 -0.27 -0.49 -0.02 0.02 0.06 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 1512.6295 1788.5682 3038.2249 Red. masses -- 1.0551 1.0437 1.0666 Frc consts -- 1.4223 1.9671 5.8010 IR Inten -- 6.3818 7.9971 14.1583 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 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.01 3 1 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.02 4 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 6 1 -0.03 0.01 0.00 -0.04 0.01 0.02 0.00 0.01 0.00 7 6 0.01 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.67 0.31 0.68 0.00 0.00 0.00 9 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.07 10 1 0.06 0.05 0.09 -0.01 -0.01 0.00 -0.18 0.27 -0.09 11 1 0.01 0.11 -0.02 0.00 0.01 0.00 0.09 -0.04 0.93 12 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.14 0.27 0.61 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.35 -0.20 -0.10 0.00 0.00 0.00 -0.01 -0.03 -0.01 15 1 -0.31 0.48 0.03 0.00 0.00 0.00 -0.01 0.00 -0.08 16 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 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 0.01 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 -- 3057.9113 3062.8986 3094.0401 Red. masses -- 1.0358 1.0351 1.0849 Frc consts -- 5.7067 5.7215 6.1190 IR Inten -- 24.4943 11.6821 8.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.05 0.01 0.01 0.00 2 1 0.00 -0.01 0.00 -0.18 -0.53 -0.09 -0.05 -0.13 -0.02 3 1 0.00 0.01 -0.01 -0.21 0.36 -0.43 0.02 -0.03 0.04 4 1 0.01 0.00 0.00 0.56 0.01 -0.01 -0.07 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.02 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.35 0.90 0.19 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 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 12 6 0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.29 0.42 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.25 -0.44 -0.18 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.06 -0.03 0.66 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 0.00 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 -- 3105.2431 3131.7539 3141.3926 Red. masses -- 1.0951 1.1022 1.1020 Frc consts -- 6.2213 6.3695 6.4075 IR Inten -- 0.6153 23.6399 7.2740 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 -0.07 0.04 -0.04 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.12 -0.03 3 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.25 -0.43 0.54 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.65 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.04 -0.06 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 10 1 -0.48 0.74 -0.20 0.07 -0.10 0.03 -0.01 0.02 0.00 11 1 -0.02 0.00 -0.29 0.01 0.00 0.13 0.00 0.00 -0.01 12 6 -0.01 0.02 -0.02 -0.04 -0.03 -0.08 0.00 -0.01 0.00 13 1 0.13 -0.19 0.06 0.11 -0.17 0.03 -0.05 0.08 -0.02 14 1 -0.01 -0.01 -0.01 0.31 0.55 0.20 0.03 0.05 0.02 15 1 0.01 0.00 0.16 0.05 -0.04 0.69 0.00 0.00 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3142.1820 3148.1292 3813.1889 Red. masses -- 1.1025 1.1028 1.0684 Frc consts -- 6.4135 6.4394 9.1532 IR Inten -- 18.5931 17.6342 47.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 -0.08 0.01 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.25 0.75 0.13 0.00 0.00 0.00 3 1 -0.02 0.05 -0.06 -0.11 0.16 -0.21 0.00 0.00 0.00 4 1 -0.10 0.00 0.00 0.49 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.06 0.16 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.12 0.19 -0.05 -0.01 0.02 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.44 0.62 -0.19 -0.02 0.03 -0.01 0.00 0.00 0.00 14 1 0.25 0.41 0.17 0.01 0.02 0.01 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.16 0.83 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 0.03 -0.01 -0.05 ------------------- - 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 -- 1090.712251364.356401588.97447 X 0.98862 0.13293 -0.07050 Y -0.12644 0.98792 0.08960 Z 0.08156 -0.07966 0.99348 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07941 0.06348 0.05451 Rotational constants (GHZ): 1.65464 1.32278 1.13579 1 imaginary frequencies ignored. Zero-point vibrational energy 421009.3 (Joules/Mol) 100.62364 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.06 138.39 199.47 246.14 284.41 (Kelvin) 295.36 316.44 331.99 389.11 413.42 443.38 618.46 763.17 831.68 856.90 971.59 1116.43 1196.79 1298.13 1374.72 1417.31 1487.43 1504.59 1534.29 1559.79 1624.39 1668.61 1709.64 1777.93 1781.93 1896.30 1957.73 1992.35 2010.19 2040.25 2044.12 2050.40 2130.66 2145.48 2167.26 2170.61 2176.33 2573.35 4371.32 4399.65 4406.82 4451.63 4467.75 4505.89 4519.76 4520.89 4529.45 5486.32 Zero-point correction= 0.160354 (Hartree/Particle) Thermal correction to Energy= 0.170974 Thermal correction to Enthalpy= 0.171918 Thermal correction to Gibbs Free Energy= 0.124018 Sum of electronic and zero-point Energies= -497.653297 Sum of electronic and thermal Energies= -497.642677 Sum of electronic and thermal Enthalpies= -497.641733 Sum of electronic and thermal Free Energies= -497.689633 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.288 37.749 100.815 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.249 Vibrational 105.510 31.787 29.575 Vibration 1 0.599 1.967 4.070 Vibration 2 0.603 1.952 3.530 Vibration 3 0.614 1.915 2.823 Vibration 4 0.626 1.878 2.424 Vibration 5 0.637 1.843 2.155 Vibration 6 0.640 1.832 2.085 Vibration 7 0.647 1.811 1.960 Vibration 8 0.652 1.794 1.873 Vibration 9 0.674 1.728 1.593 Vibration 10 0.685 1.697 1.490 Vibration 11 0.698 1.658 1.372 Vibration 12 0.791 1.405 0.859 Vibration 13 0.885 1.183 0.586 Vibration 14 0.935 1.079 0.489 Vibration 15 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.903637D-57 -57.044006 -131.348678 Total V=0 0.517064D+17 16.713545 38.484359 Vib (Bot) 0.133035D-70 -70.876033 -163.198097 Vib (Bot) 1 0.282340D+01 0.450772 1.037940 Vib (Bot) 2 0.213517D+01 0.329433 0.758547 Vib (Bot) 3 0.146719D+01 0.166485 0.383346 Vib (Bot) 4 0.117758D+01 0.070989 0.163459 Vib (Bot) 5 0.100960D+01 0.004149 0.009555 Vib (Bot) 6 0.969304D+00 -0.013540 -0.031177 Vib (Bot) 7 0.899377D+00 -0.046058 -0.106053 Vib (Bot) 8 0.853295D+00 -0.068901 -0.158650 Vib (Bot) 9 0.714448D+00 -0.146029 -0.336245 Vib (Bot) 10 0.666483D+00 -0.176211 -0.405740 Vib (Bot) 11 0.614260D+00 -0.211648 -0.487337 Vib (Bot) 12 0.405397D+00 -0.392119 -0.902888 Vib (Bot) 13 0.301386D+00 -0.520877 -1.199362 Vib (Bot) 14 0.264131D+00 -0.578181 -1.331310 Vib (Bot) 15 0.251856D+00 -0.598848 -1.378899 Vib (V=0) 0.761233D+03 2.881518 6.634940 Vib (V=0) 1 0.336733D+01 0.527285 1.214119 Vib (V=0) 2 0.269293D+01 0.430226 0.990631 Vib (V=0) 3 0.205004D+01 0.311763 0.717861 Vib (V=0) 4 0.177933D+01 0.250257 0.576237 Vib (V=0) 5 0.162663D+01 0.211289 0.486510 Vib (V=0) 6 0.159066D+01 0.201579 0.464152 Vib (V=0) 7 0.152902D+01 0.184413 0.424626 Vib (V=0) 8 0.148900D+01 0.172893 0.398102 Vib (V=0) 9 0.137203D+01 0.137364 0.316291 Vib (V=0) 10 0.133319D+01 0.124891 0.287572 Vib (V=0) 11 0.129203D+01 0.111273 0.256216 Vib (V=0) 12 0.114370D+01 0.058311 0.134267 Vib (V=0) 13 0.108381D+01 0.034953 0.080482 Vib (V=0) 14 0.106548D+01 0.027544 0.063423 Vib (V=0) 15 0.105985D+01 0.025244 0.058127 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.550458D+06 5.740724 13.218505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001019 0.000000918 -0.000001883 2 1 -0.000001459 0.000000820 -0.000001909 3 1 -0.000001788 0.000000930 -0.000001114 4 1 -0.000001247 0.000000503 -0.000002672 5 6 -0.000000311 -0.000000450 -0.000001348 6 1 0.000000543 0.000000215 -0.000001412 7 6 -0.000001342 0.000000313 -0.000000598 8 1 0.000001284 -0.000001410 0.000000674 9 6 -0.000000196 0.000000300 0.000000012 10 1 0.000000012 0.000000201 -0.000000344 11 1 -0.000001345 0.000000466 0.000000711 12 6 0.000000339 -0.000000163 0.000001719 13 1 0.000000189 -0.000000052 0.000002746 14 1 0.000000033 0.000000039 0.000001670 15 1 0.000001252 -0.000000563 0.000001466 16 8 0.000001029 -0.000000170 -0.000001810 17 8 0.000001895 -0.000000461 -0.000000838 18 1 0.000001136 -0.000000509 0.000002003 19 8 0.000001864 0.000001226 0.000002584 20 8 -0.000000868 -0.000002150 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002746 RMS 0.000001217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002362 RMS 0.000000315 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 --- -0.09516 0.00193 0.00209 0.00282 0.00312 Eigenvalues --- 0.00538 0.01073 0.01393 0.02842 0.03184 Eigenvalues --- 0.03501 0.03634 0.03827 0.04361 0.04526 Eigenvalues --- 0.04570 0.04607 0.05246 0.06216 0.07120 Eigenvalues --- 0.07267 0.10476 0.10622 0.11956 0.12221 Eigenvalues --- 0.12357 0.12818 0.14107 0.15163 0.15639 Eigenvalues --- 0.16150 0.17292 0.19215 0.20201 0.21540 Eigenvalues --- 0.25810 0.28222 0.28781 0.29746 0.30272 Eigenvalues --- 0.31561 0.32078 0.33169 0.33989 0.34207 Eigenvalues --- 0.34321 0.34343 0.34485 0.34873 0.34931 Eigenvalues --- 0.34992 0.35170 0.47658 0.52137 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74947 0.57359 0.16420 -0.10334 0.08838 A33 A19 D25 D27 D26 1 0.07640 0.07273 -0.07034 -0.06591 -0.06586 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R2 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R3 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 R4 2.85392 0.00000 0.00000 0.00000 0.00000 2.85392 R5 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R6 2.93141 0.00000 0.00000 0.00000 0.00000 2.93142 R7 2.67512 0.00000 0.00000 0.00000 0.00000 2.67512 R8 2.51393 0.00000 0.00000 0.00000 0.00000 2.51393 R9 2.84412 0.00000 0.00000 0.00000 0.00000 2.84412 R10 2.59194 0.00000 0.00000 0.00000 0.00000 2.59194 R11 2.38058 0.00000 0.00000 0.00001 0.00001 2.38058 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 R14 2.88164 0.00000 0.00000 0.00000 0.00000 2.88164 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R17 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R18 2.63324 0.00000 0.00000 0.00000 0.00000 2.63324 R19 1.82159 0.00000 0.00000 0.00000 0.00000 1.82159 R20 2.68821 0.00000 0.00000 -0.00001 -0.00001 2.68819 A1 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A2 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A3 1.94418 0.00000 0.00000 0.00000 0.00000 1.94418 A4 1.88951 0.00000 0.00000 0.00000 0.00000 1.88951 A5 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A6 1.92191 0.00000 0.00000 0.00000 0.00000 1.92190 A7 1.94627 0.00000 0.00000 -0.00001 -0.00001 1.94626 A8 2.02996 0.00000 0.00000 0.00000 0.00000 2.02996 A9 1.91020 0.00000 0.00000 0.00000 0.00000 1.91020 A10 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A11 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 A12 1.77215 0.00000 0.00000 0.00000 0.00000 1.77215 A13 1.51174 0.00000 0.00000 0.00000 0.00000 1.51174 A14 2.05546 0.00000 0.00000 0.00000 0.00000 2.05547 A15 2.05494 0.00000 0.00000 0.00000 0.00000 2.05493 A16 1.89832 0.00000 0.00000 0.00000 0.00000 1.89833 A17 2.01771 0.00000 0.00000 -0.00001 -0.00001 2.01770 A18 1.89658 0.00000 0.00000 0.00000 0.00000 1.89659 A19 2.32671 0.00000 0.00000 0.00000 0.00000 2.32671 A20 1.86157 0.00000 0.00000 0.00000 0.00000 1.86157 A21 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A22 1.98208 0.00000 0.00000 0.00000 0.00000 1.98208 A23 1.86794 0.00000 0.00000 0.00000 0.00000 1.86794 A24 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A25 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A26 1.94498 0.00000 0.00000 0.00000 0.00000 1.94498 A27 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A28 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A29 1.88622 0.00000 0.00000 0.00000 0.00000 1.88622 A30 1.89071 0.00000 0.00000 0.00000 0.00000 1.89071 A31 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A32 1.82101 0.00000 0.00000 0.00000 0.00000 1.82101 A33 1.62509 0.00000 0.00000 0.00000 0.00000 1.62509 A34 1.94032 0.00000 0.00000 0.00000 0.00000 1.94033 A35 1.77158 0.00000 0.00000 0.00001 0.00001 1.77159 D1 3.08768 0.00000 0.00000 0.00004 0.00004 3.08772 D2 -1.03536 0.00000 0.00000 0.00004 0.00004 -1.03533 D3 0.95916 0.00000 0.00000 0.00004 0.00004 0.95920 D4 -1.09288 0.00000 0.00000 0.00004 0.00004 -1.09284 D5 1.06726 0.00000 0.00000 0.00004 0.00004 1.06730 D6 3.06178 0.00000 0.00000 0.00005 0.00005 3.06183 D7 0.98255 0.00000 0.00000 0.00004 0.00004 0.98259 D8 -3.14049 0.00000 0.00000 0.00004 0.00004 -3.14045 D9 -1.14597 0.00000 0.00000 0.00004 0.00004 -1.14593 D10 2.66626 0.00000 0.00000 -0.00002 -0.00002 2.66624 D11 0.75590 0.00000 0.00000 -0.00003 -0.00003 0.75587 D12 -1.57031 0.00000 0.00000 -0.00004 -0.00004 -1.57034 D13 -1.42120 0.00000 0.00000 -0.00003 -0.00003 -1.42123 D14 2.95163 0.00000 0.00000 -0.00004 -0.00004 2.95159 D15 0.62542 0.00000 0.00000 -0.00004 -0.00004 0.62538 D16 0.59485 0.00000 0.00000 -0.00003 -0.00003 0.59482 D17 -1.31551 0.00000 0.00000 -0.00003 -0.00003 -1.31555 D18 2.64146 0.00000 0.00000 -0.00004 -0.00004 2.64142 D19 -2.98665 0.00000 0.00000 0.00000 0.00000 -2.98665 D20 1.15236 0.00000 0.00000 0.00001 0.00001 1.15237 D21 -0.83137 0.00000 0.00000 0.00001 0.00001 -0.83136 D22 -0.26774 0.00000 0.00000 0.00005 0.00005 -0.26769 D23 1.79557 0.00000 0.00000 0.00006 0.00006 1.79562 D24 -2.34914 0.00000 0.00000 0.00005 0.00005 -2.34909 D25 0.68518 0.00000 0.00000 0.00000 0.00000 0.68518 D26 -1.32536 0.00000 0.00000 0.00000 0.00000 -1.32536 D27 2.80634 0.00000 0.00000 0.00000 0.00000 2.80634 D28 -0.99429 0.00000 0.00000 -0.00001 -0.00001 -0.99430 D29 -3.00482 0.00000 0.00000 -0.00001 -0.00001 -3.00483 D30 1.12687 0.00000 0.00000 -0.00001 -0.00001 1.12686 D31 3.07887 0.00000 0.00000 0.00000 0.00000 3.07888 D32 1.06834 0.00000 0.00000 0.00000 0.00000 1.06834 D33 -1.08315 0.00000 0.00000 0.00000 0.00000 -1.08315 D34 -0.83385 0.00000 0.00000 0.00000 0.00000 -0.83385 D35 0.91599 0.00000 0.00000 0.00000 0.00000 0.91598 D36 3.05538 0.00000 0.00000 -0.00001 -0.00001 3.05538 D37 -0.20487 0.00000 0.00000 -0.00005 -0.00005 -0.20492 D38 1.08396 0.00000 0.00000 -0.00001 -0.00001 1.08395 D39 -3.10365 0.00000 0.00000 -0.00001 -0.00001 -3.10366 D40 -1.02023 0.00000 0.00000 -0.00001 -0.00001 -1.02025 D41 -3.11252 0.00000 0.00000 -0.00002 -0.00002 -3.11254 D42 -1.01695 0.00000 0.00000 -0.00002 -0.00002 -1.01696 D43 1.06647 0.00000 0.00000 -0.00002 -0.00002 1.06645 D44 -1.05490 0.00000 0.00000 -0.00002 -0.00002 -1.05492 D45 1.04067 0.00000 0.00000 -0.00002 -0.00002 1.04066 D46 3.12409 0.00000 0.00000 -0.00001 -0.00001 3.12407 D47 0.61640 0.00000 0.00000 0.00001 0.00001 0.61641 D48 -1.68035 0.00000 0.00000 0.00014 0.00014 -1.68021 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-9.767671D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5102 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5512 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4156 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3303 -DE/DX = 0.0 ! ! R9 R(7,9) 1.505 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3716 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2597 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3935 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9639 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4225 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8775 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6502 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3931 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2611 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4751 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1172 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.5129 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.3081 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.4465 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5184 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.0116 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.5365 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.6163 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.7693 -DE/DX = 0.0 ! ! A15 A(5,7,19) 117.7392 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.766 -DE/DX = 0.0 ! ! A17 A(8,7,19) 115.6065 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.6662 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.3104 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.6601 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.9266 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.5651 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.0252 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.1601 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.2422 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.4391 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.3406 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.5921 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.0727 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.3297 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.9533 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.3362 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.1108 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.1724 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.5043 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 176.911 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.322 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 54.9556 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -62.6174 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.1497 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.4272 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.2961 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.9369 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.6593 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 152.7657 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 43.31 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -89.9719 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -81.4286 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 169.1157 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 35.8338 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.0823 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -75.3734 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 151.3447 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.1224 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.0255 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -47.6339 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -15.3404 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 102.8785 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -134.596 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 39.2577 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -75.9374 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 160.7915 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -56.9686 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -172.1637 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 64.5652 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 176.4063 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 61.2112 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -62.06 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -47.7762 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 52.4821 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 175.0605 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -11.7382 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.1063 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -177.826 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -58.455 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.3344 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.2667 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.1042 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.4415 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.6262 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.9971 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.3169 -DE/DX = 0.0 ! ! 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