Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343986/Gau-23341.inp" -scrdir="/scratch/7343986/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 23346. 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-ts042.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.51691 -1.47184 1.11272 1 1.34729 -0.93475 2.05072 1 0.85416 -2.3435 1.08045 1 2.55256 -1.82878 1.09835 6 1.25383 -0.58475 -0.09277 1 1.46366 -1.1074 -1.03424 6 -0.18642 0.02715 -0.23328 1 0.41715 1.01766 -0.92961 6 -0.8397 0.61836 0.9936 1 -0.05169 1.13718 1.55223 1 -1.2065 -0.19228 1.6385 6 -1.98603 1.58971 0.67569 1 -2.7994 1.08584 0.14536 1 -2.39373 2.00722 1.60305 1 -1.63375 2.42337 0.05729 8 2.07026 0.5862 0.00172 8 1.61207 1.41408 -1.05104 1 -2.59016 -1.63069 -1.19434 8 -0.97257 -0.63512 -1.1303 8 -2.02366 -1.45337 -0.42082 Add virtual bond connecting atoms C7 and H8 Dist= 2.56D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5196 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5711 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4306 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3529 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5105 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3643 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2648 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5358 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4155 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.975 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.5092 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7871 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5261 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5121 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1967 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6563 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.0872 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6877 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.1928 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.0626 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.5069 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.7227 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.1386 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 85.5383 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 118.4421 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 113.4515 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.932 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 105.9065 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 118.3485 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.4571 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.7507 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.4087 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.7185 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.855 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.0368 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.8101 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.3461 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.0927 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.973 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.0089 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.4071 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.8947 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.1738 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.9288 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.8187 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 97.4865 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.6023 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -59.1611 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.1577 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.842 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 61.3946 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.7134 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.0857 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.6778 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.3589 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 153.5564 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 44.4187 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -101.0289 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -80.5997 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 170.2626 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 24.815 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 34.4727 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -74.665 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 139.8875 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.9967 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 65.3719 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -47.3245 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -16.8936 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 101.6791 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -130.0249 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 38.6737 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -76.6091 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 160.211 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -56.6196 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -171.9024 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 64.9177 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -177.5694 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 67.1478 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -56.0321 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 106.5173 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -161.451 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -38.9651 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -9.8244 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.1091 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -178.1283 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -58.7471 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.2007 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.4381 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.9431 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.8512 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.9114 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.2925 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.0931 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 165.7883 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 1.516911 -1.471835 1.112716 2 1 0 1.347288 -0.934753 2.050723 3 1 0 0.854162 -2.343505 1.080449 4 1 0 2.552563 -1.828775 1.098351 5 6 0 1.253826 -0.584754 -0.092773 6 1 0 1.463657 -1.107404 -1.034239 7 6 0 -0.186417 0.027145 -0.233277 8 1 0 0.417152 1.017661 -0.929607 9 6 0 -0.839697 0.618359 0.993600 10 1 0 -0.051692 1.137181 1.552229 11 1 0 -1.206495 -0.192275 1.638498 12 6 0 -1.986028 1.589711 0.675690 13 1 0 -2.799395 1.085837 0.145361 14 1 0 -2.393725 2.007220 1.603045 15 1 0 -1.633752 2.423373 0.057293 16 8 0 2.070262 0.586204 0.001717 17 8 0 1.612072 1.414082 -1.051038 18 1 0 -2.590161 -1.630685 -1.194337 19 8 0 -0.972569 -0.635119 -1.130301 20 8 0 -2.023660 -1.453369 -0.420815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094114 0.000000 3 H 1.095484 1.780221 0.000000 4 H 1.095531 1.777351 1.774777 0.000000 5 C 1.519648 2.173893 2.151601 2.157100 0.000000 6 H 2.178316 3.091980 2.524150 2.500806 1.097064 7 C 2.638174 2.914473 2.903216 3.566467 1.571134 8 H 3.402667 3.682315 3.940652 4.095704 1.991996 9 C 3.152253 2.883153 3.413113 4.184121 2.647740 10 H 3.075817 2.549226 3.627440 3.973040 2.715781 11 H 3.054613 2.691284 3.030762 4.135264 3.033895 12 C 4.672755 4.401662 4.868336 5.697675 3.976869 13 H 5.109595 4.990808 5.097377 6.168193 4.390465 14 H 5.257121 4.780251 5.454419 6.279756 4.785264 15 H 5.119887 4.912980 5.473545 6.057210 4.172464 16 O 2.403339 2.652249 3.350486 2.695801 1.430608 17 O 3.608241 3.899751 4.386015 4.002564 2.245430 18 H 4.713361 5.149586 4.188809 5.634116 4.133237 19 O 3.453799 3.948472 3.338105 4.338002 2.456794 20 O 3.858458 4.211977 3.365709 4.836384 3.406467 6 7 8 9 10 6 H 0.000000 7 C 2.156730 0.000000 8 H 2.371080 1.352883 0.000000 9 C 3.520771 1.510475 2.331917 0.000000 10 H 3.744898 2.106742 2.528559 1.096446 0.000000 11 H 3.887248 2.142953 3.270373 1.098891 1.763084 12 C 4.700916 2.550771 2.946098 1.535795 2.171350 13 H 4.937142 2.844618 3.392105 2.185969 3.087359 14 H 5.615652 3.487834 3.910829 2.171488 2.498934 15 H 4.822009 2.814448 2.675108 2.182950 2.528248 16 O 2.075929 2.336743 1.945840 3.074529 2.685210 17 O 2.525906 2.413895 1.264804 3.290120 3.101900 18 H 4.090586 3.074089 4.015937 3.592964 4.652798 19 O 2.483441 1.364288 2.168706 2.469781 3.344403 20 O 3.557718 2.366971 3.510331 2.773877 3.806903 11 12 13 14 15 11 H 0.000000 12 C 2.170287 0.000000 13 H 2.529893 1.093940 0.000000 14 H 2.499710 1.095681 1.771541 0.000000 15 H 3.086158 1.096132 1.776368 1.772030 0.000000 16 O 3.744625 4.232582 4.897328 4.950830 4.134973 17 O 4.214061 3.994842 4.582593 4.841733 3.575254 18 H 3.465330 3.772655 3.036126 4.593287 4.349331 19 O 2.813731 3.039502 2.815368 4.058672 3.346926 20 O 2.549291 3.234822 2.714754 4.025995 3.925525 16 17 18 19 20 16 O 0.000000 17 O 1.415490 0.000000 18 H 5.297611 5.191330 0.000000 19 O 3.468705 3.299375 1.900488 0.000000 20 O 4.593320 4.673115 0.975039 1.509204 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 1.516911 -1.471835 1.112716 2 1 0 1.347288 -0.934753 2.050723 3 1 0 0.854162 -2.343505 1.080449 4 1 0 2.552563 -1.828775 1.098351 5 6 0 1.253826 -0.584754 -0.092773 6 1 0 1.463657 -1.107404 -1.034239 7 6 0 -0.186417 0.027145 -0.233277 8 1 0 0.417152 1.017661 -0.929607 9 6 0 -0.839697 0.618359 0.993600 10 1 0 -0.051692 1.137181 1.552229 11 1 0 -1.206495 -0.192275 1.638498 12 6 0 -1.986028 1.589711 0.675690 13 1 0 -2.799395 1.085837 0.145361 14 1 0 -2.393725 2.007220 1.603045 15 1 0 -1.633752 2.423373 0.057293 16 8 0 2.070262 0.586204 0.001717 17 8 0 1.612072 1.414082 -1.051038 18 1 0 -2.590161 -1.630685 -1.194337 19 8 0 -0.972569 -0.635119 -1.130301 20 8 0 -2.023660 -1.453369 -0.420815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9460038 1.1964097 1.0120071 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.0317305191 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.0197145505 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.805811632 A.U. after 22 cycles NFock= 22 Conv=0.47D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7668 S= 0.5084 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7668, after 0.7502 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 0.73560686D+02 **** Warning!!: The largest beta MO coefficient is 0.81899599D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-01 8.95D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-02 3.35D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.38D-04 3.77D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-05 3.61D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-07 4.62D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.74D-09 4.45D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.48D-11 4.70D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.18D-13 4.96D-08. 12 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 5.50D-09. 12 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.96D-14 1.08D-08. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 5.99D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-14 5.68D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.98D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 491 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 -- -19.35174 -19.33472 -19.32081 -19.30699 -10.37861 Alpha occ. eigenvalues -- -10.36195 -10.30463 -10.29551 -10.28568 -1.24307 Alpha occ. eigenvalues -- -1.23256 -1.06798 -0.98400 -0.89825 -0.85499 Alpha occ. eigenvalues -- -0.79181 -0.73618 -0.66940 -0.64201 -0.62327 Alpha occ. eigenvalues -- -0.60086 -0.57026 -0.56578 -0.54242 -0.51481 Alpha occ. eigenvalues -- -0.50362 -0.49346 -0.48891 -0.47472 -0.46644 Alpha occ. eigenvalues -- -0.45822 -0.44541 -0.43662 -0.41877 -0.38408 Alpha occ. eigenvalues -- -0.34331 -0.31316 Alpha virt. eigenvalues -- 0.02011 0.03445 0.03562 0.03746 0.04845 Alpha virt. eigenvalues -- 0.05409 0.05498 0.05845 0.06141 0.07537 Alpha virt. eigenvalues -- 0.08050 0.08271 0.09595 0.10575 0.10734 Alpha virt. eigenvalues -- 0.11585 0.11820 0.11926 0.12127 0.13263 Alpha virt. eigenvalues -- 0.13505 0.13827 0.14260 0.14876 0.15161 Alpha virt. eigenvalues -- 0.15384 0.15695 0.16019 0.16601 0.17033 Alpha virt. eigenvalues -- 0.18214 0.19220 0.19365 0.19550 0.20409 Alpha virt. eigenvalues -- 0.20740 0.21321 0.22133 0.22414 0.23061 Alpha virt. eigenvalues -- 0.23671 0.24174 0.24376 0.24797 0.25521 Alpha virt. eigenvalues -- 0.26042 0.26223 0.26903 0.27465 0.28017 Alpha virt. eigenvalues -- 0.28357 0.28827 0.29233 0.30024 0.30684 Alpha virt. eigenvalues -- 0.31304 0.31514 0.32225 0.32781 0.33418 Alpha virt. eigenvalues -- 0.33831 0.34137 0.34834 0.35292 0.35911 Alpha virt. eigenvalues -- 0.36041 0.36462 0.36923 0.37408 0.37809 Alpha virt. eigenvalues -- 0.38639 0.38827 0.39352 0.39791 0.39990 Alpha virt. eigenvalues -- 0.40310 0.40695 0.40814 0.41514 0.42293 Alpha virt. eigenvalues -- 0.42611 0.42794 0.43794 0.44128 0.45140 Alpha virt. eigenvalues -- 0.45278 0.45370 0.45898 0.46713 0.47244 Alpha virt. eigenvalues -- 0.47842 0.48321 0.48640 0.49066 0.49351 Alpha virt. eigenvalues -- 0.50805 0.51208 0.51313 0.51896 0.52832 Alpha virt. eigenvalues -- 0.53275 0.54085 0.54598 0.55060 0.55537 Alpha virt. eigenvalues -- 0.55958 0.56496 0.57148 0.57234 0.58890 Alpha virt. eigenvalues -- 0.59244 0.59857 0.60261 0.60767 0.61634 Alpha virt. eigenvalues -- 0.62646 0.62797 0.63656 0.64106 0.65079 Alpha virt. eigenvalues -- 0.65199 0.67363 0.67756 0.68950 0.69445 Alpha virt. eigenvalues -- 0.70466 0.70700 0.70971 0.72215 0.72568 Alpha virt. eigenvalues -- 0.73835 0.74076 0.75694 0.75799 0.77049 Alpha virt. eigenvalues -- 0.77258 0.78187 0.78907 0.79647 0.79911 Alpha virt. eigenvalues -- 0.80300 0.80537 0.81419 0.82071 0.82666 Alpha virt. eigenvalues -- 0.83214 0.83585 0.84532 0.85097 0.85830 Alpha virt. eigenvalues -- 0.86544 0.86981 0.87544 0.88335 0.89304 Alpha virt. eigenvalues -- 0.90163 0.90595 0.91247 0.91696 0.92263 Alpha virt. eigenvalues -- 0.92524 0.92933 0.93789 0.93973 0.94274 Alpha virt. eigenvalues -- 0.95160 0.95782 0.96690 0.97022 0.98182 Alpha virt. eigenvalues -- 0.98707 0.99392 1.00202 1.01005 1.01410 Alpha virt. eigenvalues -- 1.02337 1.02459 1.03868 1.04355 1.05177 Alpha virt. eigenvalues -- 1.05814 1.06580 1.07362 1.07646 1.08701 Alpha virt. eigenvalues -- 1.08859 1.09796 1.10384 1.10689 1.11375 Alpha virt. eigenvalues -- 1.11996 1.12480 1.12957 1.14082 1.14520 Alpha virt. eigenvalues -- 1.15923 1.16767 1.17036 1.17439 1.18910 Alpha virt. eigenvalues -- 1.19303 1.19474 1.20085 1.20745 1.21863 Alpha virt. eigenvalues -- 1.23390 1.24277 1.25033 1.25791 1.26215 Alpha virt. eigenvalues -- 1.26693 1.27619 1.28075 1.29656 1.30087 Alpha virt. eigenvalues -- 1.30865 1.31326 1.32126 1.33797 1.34043 Alpha virt. eigenvalues -- 1.34260 1.35208 1.36165 1.36872 1.37695 Alpha virt. eigenvalues -- 1.37762 1.39265 1.40146 1.41066 1.41632 Alpha virt. eigenvalues -- 1.43097 1.44073 1.44893 1.45372 1.47219 Alpha virt. eigenvalues -- 1.47518 1.48623 1.49441 1.49791 1.50216 Alpha virt. eigenvalues -- 1.51324 1.51775 1.52916 1.53802 1.54215 Alpha virt. eigenvalues -- 1.54829 1.55587 1.56025 1.56200 1.57994 Alpha virt. eigenvalues -- 1.58584 1.59165 1.59375 1.60492 1.60840 Alpha virt. eigenvalues -- 1.61346 1.61453 1.62461 1.63005 1.63620 Alpha virt. eigenvalues -- 1.64611 1.65629 1.66663 1.68148 1.68580 Alpha virt. eigenvalues -- 1.69766 1.70331 1.70362 1.71320 1.72183 Alpha virt. eigenvalues -- 1.72663 1.73506 1.73959 1.75022 1.76516 Alpha virt. eigenvalues -- 1.77215 1.77925 1.78302 1.79168 1.80624 Alpha virt. eigenvalues -- 1.80843 1.82097 1.82750 1.83902 1.85165 Alpha virt. eigenvalues -- 1.85433 1.85462 1.86367 1.87427 1.89111 Alpha virt. eigenvalues -- 1.90786 1.91409 1.92607 1.93277 1.93928 Alpha virt. eigenvalues -- 1.94147 1.96167 1.97417 1.97678 1.99064 Alpha virt. eigenvalues -- 2.00748 2.02162 2.02953 2.03840 2.04299 Alpha virt. eigenvalues -- 2.06380 2.07758 2.09116 2.09204 2.10657 Alpha virt. eigenvalues -- 2.11544 2.11795 2.12819 2.14763 2.15321 Alpha virt. eigenvalues -- 2.16006 2.17050 2.18132 2.19701 2.20966 Alpha virt. eigenvalues -- 2.22107 2.23557 2.24595 2.25671 2.26920 Alpha virt. eigenvalues -- 2.27341 2.28139 2.29610 2.29896 2.30976 Alpha virt. eigenvalues -- 2.31928 2.33489 2.33958 2.35123 2.35797 Alpha virt. eigenvalues -- 2.37750 2.38777 2.41602 2.42224 2.43410 Alpha virt. eigenvalues -- 2.44386 2.46245 2.47283 2.49717 2.51482 Alpha virt. eigenvalues -- 2.51872 2.53091 2.55724 2.57323 2.58752 Alpha virt. eigenvalues -- 2.59906 2.62563 2.63797 2.65613 2.66629 Alpha virt. eigenvalues -- 2.68207 2.70037 2.70738 2.73431 2.74423 Alpha virt. eigenvalues -- 2.75822 2.78247 2.79932 2.82341 2.82527 Alpha virt. eigenvalues -- 2.84550 2.86849 2.87388 2.89960 2.90655 Alpha virt. eigenvalues -- 2.92876 2.95442 2.96614 2.99115 3.00002 Alpha virt. eigenvalues -- 3.01884 3.05923 3.07440 3.08657 3.10124 Alpha virt. eigenvalues -- 3.14075 3.16075 3.19124 3.21285 3.21445 Alpha virt. eigenvalues -- 3.22462 3.24868 3.26396 3.28062 3.28849 Alpha virt. eigenvalues -- 3.29776 3.30754 3.33035 3.34144 3.35885 Alpha virt. eigenvalues -- 3.36049 3.36759 3.38709 3.40323 3.42532 Alpha virt. eigenvalues -- 3.43142 3.44204 3.46093 3.46736 3.47989 Alpha virt. eigenvalues -- 3.48254 3.50279 3.51817 3.52794 3.54326 Alpha virt. eigenvalues -- 3.55037 3.56117 3.56807 3.60366 3.61049 Alpha virt. eigenvalues -- 3.62496 3.65044 3.65557 3.66841 3.67653 Alpha virt. eigenvalues -- 3.67831 3.69115 3.70717 3.72613 3.73491 Alpha virt. eigenvalues -- 3.74407 3.76281 3.77305 3.77560 3.79371 Alpha virt. eigenvalues -- 3.79866 3.81052 3.82892 3.83984 3.85582 Alpha virt. eigenvalues -- 3.86884 3.87835 3.88790 3.90366 3.90600 Alpha virt. eigenvalues -- 3.92484 3.95366 3.96748 3.98801 3.99618 Alpha virt. eigenvalues -- 4.00357 4.00948 4.02779 4.03362 4.05863 Alpha virt. eigenvalues -- 4.06429 4.07734 4.08886 4.09960 4.11231 Alpha virt. eigenvalues -- 4.12227 4.12505 4.14174 4.16726 4.19397 Alpha virt. eigenvalues -- 4.20718 4.22222 4.22655 4.24753 4.26920 Alpha virt. eigenvalues -- 4.27310 4.28292 4.30065 4.31538 4.32907 Alpha virt. eigenvalues -- 4.33316 4.35660 4.37248 4.38131 4.38906 Alpha virt. eigenvalues -- 4.40142 4.42919 4.45227 4.46513 4.47319 Alpha virt. eigenvalues -- 4.47927 4.49657 4.50167 4.52920 4.55904 Alpha virt. eigenvalues -- 4.57349 4.57971 4.59324 4.60059 4.62402 Alpha virt. eigenvalues -- 4.62802 4.64565 4.65352 4.65957 4.66550 Alpha virt. eigenvalues -- 4.68624 4.71709 4.72551 4.73950 4.76227 Alpha virt. eigenvalues -- 4.79966 4.81411 4.82970 4.83785 4.86113 Alpha virt. eigenvalues -- 4.86901 4.89806 4.90982 4.92740 4.94597 Alpha virt. eigenvalues -- 4.95715 4.97751 4.99103 5.00624 5.02217 Alpha virt. eigenvalues -- 5.03406 5.04460 5.06311 5.07632 5.08118 Alpha virt. eigenvalues -- 5.10692 5.11837 5.14002 5.16656 5.18202 Alpha virt. eigenvalues -- 5.18751 5.19354 5.20222 5.23022 5.23218 Alpha virt. eigenvalues -- 5.23881 5.27357 5.29329 5.33695 5.36830 Alpha virt. eigenvalues -- 5.39130 5.40036 5.42876 5.43431 5.43582 Alpha virt. eigenvalues -- 5.46162 5.47913 5.51355 5.54564 5.56146 Alpha virt. eigenvalues -- 5.59283 5.62745 5.63622 5.65077 5.69523 Alpha virt. eigenvalues -- 5.72427 5.75801 5.83969 5.84037 5.87081 Alpha virt. eigenvalues -- 5.90244 5.92754 5.93098 5.96813 5.97279 Alpha virt. eigenvalues -- 6.00627 6.02101 6.04742 6.08219 6.13967 Alpha virt. eigenvalues -- 6.15545 6.17916 6.25581 6.26442 6.32987 Alpha virt. eigenvalues -- 6.35849 6.41911 6.45000 6.46794 6.47593 Alpha virt. eigenvalues -- 6.51468 6.52328 6.55317 6.56887 6.59723 Alpha virt. eigenvalues -- 6.61462 6.64071 6.64641 6.66103 6.68926 Alpha virt. eigenvalues -- 6.71267 6.73398 6.74153 6.75727 6.76495 Alpha virt. eigenvalues -- 6.82565 6.87339 6.91318 6.92431 6.93047 Alpha virt. eigenvalues -- 6.96009 6.98666 6.99217 7.02560 7.04439 Alpha virt. eigenvalues -- 7.07260 7.08289 7.10983 7.14718 7.15977 Alpha virt. eigenvalues -- 7.19719 7.22129 7.30652 7.33832 7.42037 Alpha virt. eigenvalues -- 7.46790 7.49027 7.53910 7.61624 7.67562 Alpha virt. eigenvalues -- 7.88634 7.90770 7.96753 7.99652 8.29735 Alpha virt. eigenvalues -- 8.38736 14.01249 14.76567 15.04007 15.49476 Alpha virt. eigenvalues -- 16.93595 17.35567 17.71645 18.41258 19.21559 Beta occ. eigenvalues -- -19.35026 -19.33232 -19.31917 -19.29667 -10.37229 Beta occ. eigenvalues -- -10.36165 -10.30494 -10.29530 -10.28546 -1.23606 Beta occ. eigenvalues -- -1.22176 -1.06017 -0.96583 -0.89288 -0.84989 Beta occ. eigenvalues -- -0.78358 -0.73350 -0.66025 -0.63155 -0.61528 Beta occ. eigenvalues -- -0.59299 -0.56265 -0.55500 -0.53893 -0.50273 Beta occ. eigenvalues -- -0.49747 -0.49017 -0.48543 -0.46869 -0.46044 Beta occ. eigenvalues -- -0.45028 -0.43787 -0.42461 -0.40749 -0.36651 Beta occ. eigenvalues -- -0.32532 Beta virt. eigenvalues -- -0.06678 0.02339 0.03496 0.03621 0.04253 Beta virt. eigenvalues -- 0.05356 0.05456 0.05535 0.05871 0.06234 Beta virt. eigenvalues -- 0.07605 0.08126 0.08364 0.09744 0.10660 Beta virt. eigenvalues -- 0.10892 0.11663 0.11893 0.12077 0.12217 Beta virt. eigenvalues -- 0.13330 0.13690 0.13966 0.14346 0.14976 Beta virt. eigenvalues -- 0.15253 0.15467 0.15836 0.16209 0.16733 Beta virt. eigenvalues -- 0.17123 0.18302 0.19414 0.19586 0.19693 Beta virt. eigenvalues -- 0.20633 0.20927 0.21604 0.22374 0.22540 Beta virt. eigenvalues -- 0.23200 0.23783 0.24434 0.24812 0.24905 Beta virt. eigenvalues -- 0.25619 0.26291 0.26369 0.27002 0.27567 Beta virt. eigenvalues -- 0.28125 0.28452 0.29010 0.29699 0.30145 Beta virt. eigenvalues -- 0.30789 0.31396 0.31645 0.32352 0.32901 Beta virt. eigenvalues -- 0.33539 0.33993 0.34200 0.34984 0.35473 Beta virt. eigenvalues -- 0.35953 0.36232 0.36570 0.37013 0.37590 Beta virt. eigenvalues -- 0.37848 0.38733 0.39075 0.39688 0.39941 Beta virt. eigenvalues -- 0.40090 0.40391 0.40743 0.41008 0.41730 Beta virt. eigenvalues -- 0.42473 0.42680 0.42881 0.43891 0.44201 Beta virt. eigenvalues -- 0.45249 0.45388 0.45427 0.46007 0.46778 Beta virt. eigenvalues -- 0.47400 0.48047 0.48395 0.48740 0.49233 Beta virt. eigenvalues -- 0.49405 0.51013 0.51370 0.51464 0.52120 Beta virt. eigenvalues -- 0.52876 0.53326 0.54167 0.54654 0.55181 Beta virt. eigenvalues -- 0.55644 0.56051 0.56620 0.57249 0.57340 Beta virt. eigenvalues -- 0.59006 0.59405 0.59923 0.60388 0.60830 Beta virt. eigenvalues -- 0.61720 0.62747 0.62951 0.63800 0.64232 Beta virt. eigenvalues -- 0.65137 0.65254 0.67468 0.67844 0.69026 Beta virt. eigenvalues -- 0.69536 0.70543 0.70778 0.71042 0.72316 Beta virt. eigenvalues -- 0.72661 0.73927 0.74225 0.75838 0.75932 Beta virt. eigenvalues -- 0.77100 0.77351 0.78245 0.79103 0.79710 Beta virt. eigenvalues -- 0.79997 0.80413 0.80624 0.81490 0.82129 Beta virt. eigenvalues -- 0.82811 0.83360 0.83724 0.84608 0.85186 Beta virt. eigenvalues -- 0.85892 0.86637 0.87088 0.87607 0.88393 Beta virt. eigenvalues -- 0.89441 0.90264 0.90702 0.91332 0.91844 Beta virt. eigenvalues -- 0.92379 0.92622 0.92981 0.93952 0.94068 Beta virt. eigenvalues -- 0.94378 0.95244 0.95853 0.96789 0.97094 Beta virt. eigenvalues -- 0.98247 0.98919 0.99560 1.00302 1.01081 Beta virt. eigenvalues -- 1.01486 1.02437 1.02583 1.03984 1.04516 Beta virt. eigenvalues -- 1.05249 1.05920 1.06717 1.07480 1.07737 Beta virt. eigenvalues -- 1.08827 1.08999 1.09913 1.10414 1.10781 Beta virt. eigenvalues -- 1.11433 1.12180 1.12562 1.13032 1.14174 Beta virt. eigenvalues -- 1.14583 1.16016 1.16900 1.17134 1.17517 Beta virt. eigenvalues -- 1.19017 1.19406 1.19556 1.20145 1.20779 Beta virt. eigenvalues -- 1.21941 1.23512 1.24393 1.25141 1.25867 Beta virt. eigenvalues -- 1.26310 1.26756 1.27666 1.28181 1.29728 Beta virt. eigenvalues -- 1.30174 1.30965 1.31389 1.32253 1.33867 Beta virt. eigenvalues -- 1.34147 1.34352 1.35331 1.36204 1.36971 Beta virt. eigenvalues -- 1.37781 1.37863 1.39330 1.40248 1.41207 Beta virt. eigenvalues -- 1.41718 1.43239 1.44180 1.44966 1.45471 Beta virt. eigenvalues -- 1.47374 1.47636 1.48721 1.49563 1.49888 Beta virt. eigenvalues -- 1.50437 1.51395 1.51859 1.53026 1.53905 Beta virt. eigenvalues -- 1.54377 1.54963 1.55664 1.56203 1.56369 Beta virt. eigenvalues -- 1.58097 1.58688 1.59348 1.59506 1.60578 Beta virt. eigenvalues -- 1.60960 1.61458 1.61626 1.62595 1.63113 Beta virt. eigenvalues -- 1.63723 1.64743 1.65794 1.66767 1.68269 Beta virt. eigenvalues -- 1.68720 1.69869 1.70434 1.70497 1.71471 Beta virt. eigenvalues -- 1.72244 1.72890 1.73691 1.74156 1.75118 Beta virt. eigenvalues -- 1.76677 1.77392 1.78053 1.78551 1.79398 Beta virt. eigenvalues -- 1.80708 1.81025 1.82420 1.82926 1.84074 Beta virt. eigenvalues -- 1.85413 1.85574 1.85626 1.86572 1.87623 Beta virt. eigenvalues -- 1.89225 1.90938 1.91552 1.92797 1.93435 Beta virt. eigenvalues -- 1.94108 1.94293 1.96301 1.97615 1.97855 Beta virt. eigenvalues -- 1.99427 2.00931 2.02464 2.03118 2.04054 Beta virt. eigenvalues -- 2.04482 2.06522 2.07907 2.09305 2.09425 Beta virt. eigenvalues -- 2.10844 2.11674 2.11859 2.12939 2.14973 Beta virt. eigenvalues -- 2.15471 2.16098 2.17244 2.18441 2.19860 Beta virt. eigenvalues -- 2.21063 2.22331 2.23641 2.24776 2.25902 Beta virt. eigenvalues -- 2.27254 2.27747 2.28373 2.29815 2.30157 Beta virt. eigenvalues -- 2.31262 2.32220 2.33784 2.34268 2.35409 Beta virt. eigenvalues -- 2.36205 2.38075 2.38991 2.41757 2.42429 Beta virt. eigenvalues -- 2.43617 2.44668 2.46534 2.47484 2.50114 Beta virt. eigenvalues -- 2.51726 2.52179 2.53340 2.55981 2.57515 Beta virt. eigenvalues -- 2.58998 2.60284 2.62828 2.64044 2.65813 Beta virt. eigenvalues -- 2.66903 2.68504 2.70295 2.71192 2.73722 Beta virt. eigenvalues -- 2.74650 2.76071 2.78452 2.80348 2.82569 Beta virt. eigenvalues -- 2.82761 2.84828 2.87136 2.87671 2.90224 Beta virt. eigenvalues -- 2.90998 2.93126 2.95649 2.96839 2.99381 Beta virt. eigenvalues -- 3.00435 3.02463 3.06330 3.07679 3.08968 Beta virt. eigenvalues -- 3.10337 3.14405 3.16610 3.19466 3.21504 Beta virt. eigenvalues -- 3.21758 3.22807 3.25091 3.26635 3.28321 Beta virt. eigenvalues -- 3.29099 3.30047 3.30984 3.33459 3.34472 Beta virt. eigenvalues -- 3.36130 3.36326 3.37200 3.38981 3.40642 Beta virt. eigenvalues -- 3.42780 3.43481 3.44368 3.46222 3.46833 Beta virt. eigenvalues -- 3.48279 3.48464 3.50432 3.52068 3.53259 Beta virt. eigenvalues -- 3.54737 3.55203 3.56446 3.56993 3.60528 Beta virt. eigenvalues -- 3.61346 3.62630 3.65322 3.65811 3.67089 Beta virt. eigenvalues -- 3.67814 3.68037 3.69239 3.70936 3.72930 Beta virt. eigenvalues -- 3.73616 3.74811 3.76458 3.77650 3.77775 Beta virt. eigenvalues -- 3.79490 3.80205 3.81302 3.83178 3.84367 Beta virt. eigenvalues -- 3.86001 3.87416 3.88034 3.89064 3.90695 Beta virt. eigenvalues -- 3.91178 3.92806 3.95716 3.96938 3.98966 Beta virt. eigenvalues -- 3.99810 4.00604 4.01234 4.03034 4.03551 Beta virt. eigenvalues -- 4.06018 4.06627 4.07955 4.09056 4.10262 Beta virt. eigenvalues -- 4.11580 4.12633 4.12846 4.14367 4.16931 Beta virt. eigenvalues -- 4.19719 4.21091 4.22512 4.22878 4.25193 Beta virt. eigenvalues -- 4.27226 4.27422 4.28596 4.30490 4.31862 Beta virt. eigenvalues -- 4.33207 4.33749 4.36152 4.37553 4.38276 Beta virt. eigenvalues -- 4.39029 4.40334 4.43232 4.45467 4.46875 Beta virt. eigenvalues -- 4.47566 4.48233 4.49781 4.50615 4.53272 Beta virt. eigenvalues -- 4.56022 4.57361 4.58125 4.59524 4.60300 Beta virt. eigenvalues -- 4.62545 4.62946 4.64690 4.65452 4.66291 Beta virt. eigenvalues -- 4.66697 4.68870 4.71969 4.72852 4.74198 Beta virt. eigenvalues -- 4.76436 4.80100 4.81565 4.83325 4.83878 Beta virt. eigenvalues -- 4.86218 4.87166 4.89974 4.91223 4.92898 Beta virt. eigenvalues -- 4.94653 4.95861 4.97931 4.99307 5.00862 Beta virt. eigenvalues -- 5.02400 5.03621 5.04573 5.06480 5.07736 Beta virt. eigenvalues -- 5.08322 5.10846 5.12049 5.14159 5.16730 Beta virt. eigenvalues -- 5.18300 5.18925 5.19462 5.20337 5.23154 Beta virt. eigenvalues -- 5.23435 5.23990 5.27591 5.29454 5.33815 Beta virt. eigenvalues -- 5.37010 5.39281 5.40167 5.43243 5.43582 Beta virt. eigenvalues -- 5.43716 5.46321 5.48012 5.51555 5.54832 Beta virt. eigenvalues -- 5.56375 5.59544 5.62920 5.64106 5.65589 Beta virt. eigenvalues -- 5.69879 5.72595 5.76008 5.84163 5.84561 Beta virt. eigenvalues -- 5.87685 5.90390 5.92813 5.93185 5.96867 Beta virt. eigenvalues -- 5.97456 6.00926 6.02252 6.05023 6.08421 Beta virt. eigenvalues -- 6.14424 6.16491 6.18526 6.25904 6.27065 Beta virt. eigenvalues -- 6.33325 6.36311 6.42401 6.45459 6.47384 Beta virt. eigenvalues -- 6.47962 6.51684 6.52461 6.56025 6.57025 Beta virt. eigenvalues -- 6.60230 6.62296 6.64702 6.65276 6.66903 Beta virt. eigenvalues -- 6.69916 6.71808 6.73730 6.75052 6.76198 Beta virt. eigenvalues -- 6.77225 6.83098 6.88038 6.91992 6.93178 Beta virt. eigenvalues -- 6.93958 6.97060 6.99426 7.00389 7.03614 Beta virt. eigenvalues -- 7.05097 7.07791 7.09110 7.12120 7.16230 Beta virt. eigenvalues -- 7.16654 7.20858 7.22681 7.31906 7.34796 Beta virt. eigenvalues -- 7.42981 7.47396 7.50419 7.54562 7.62276 Beta virt. eigenvalues -- 7.68952 7.89652 7.91222 7.98342 7.99959 Beta virt. eigenvalues -- 8.30078 8.39239 14.02565 14.76835 15.04334 Beta virt. eigenvalues -- 15.49762 16.93794 17.35664 17.71956 18.41495 Beta virt. eigenvalues -- 19.21811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.093523 0.350126 0.362788 0.490330 -0.172330 -0.115981 2 H 0.350126 0.444853 -0.010942 -0.026573 -0.015199 0.008665 3 H 0.362788 -0.010942 0.335554 0.001696 0.033893 -0.009474 4 H 0.490330 -0.026573 0.001696 0.447653 -0.080072 -0.029355 5 C -0.172330 -0.015199 0.033893 -0.080072 5.647138 0.388853 6 H -0.115981 0.008665 -0.009474 -0.029355 0.388853 0.572981 7 C -0.033545 -0.056774 -0.026364 0.022221 0.032973 -0.088339 8 H 0.028928 -0.000414 0.002813 0.004884 -0.107933 -0.082555 9 C -0.020591 -0.000120 0.005867 -0.005275 0.001537 0.036555 10 H -0.013209 0.001453 -0.002992 -0.005663 0.011977 0.009809 11 H -0.020510 -0.016791 0.000176 0.002878 -0.034026 -0.006690 12 C -0.005864 0.002758 -0.000185 0.000276 -0.021135 -0.000235 13 H -0.000463 -0.000001 -0.000080 0.000216 0.004092 -0.000571 14 H 0.001101 0.000701 -0.000018 -0.000078 0.001014 0.000263 15 H 0.001224 0.000341 0.000079 0.000003 -0.002213 0.000477 16 O 0.049004 0.020458 -0.003254 -0.001335 -0.075519 -0.060760 17 O -0.014965 -0.001945 -0.000385 0.001500 -0.013131 0.008392 18 H -0.002333 -0.000404 -0.000253 -0.000035 -0.002619 0.000674 19 O 0.033240 0.008340 0.008382 -0.004700 0.050685 0.006473 20 O 0.008996 0.000440 0.007557 0.000980 -0.016073 -0.014299 7 8 9 10 11 12 1 C -0.033545 0.028928 -0.020591 -0.013209 -0.020510 -0.005864 2 H -0.056774 -0.000414 -0.000120 0.001453 -0.016791 0.002758 3 H -0.026364 0.002813 0.005867 -0.002992 0.000176 -0.000185 4 H 0.022221 0.004884 -0.005275 -0.005663 0.002878 0.000276 5 C 0.032973 -0.107933 0.001537 0.011977 -0.034026 -0.021135 6 H -0.088339 -0.082555 0.036555 0.009809 -0.006690 -0.000235 7 C 6.218773 0.063036 -0.090966 -0.155123 0.039111 0.065337 8 H 0.063036 0.801860 -0.182491 -0.064849 0.038342 -0.029214 9 C -0.090966 -0.182491 5.890638 0.400019 0.366335 -0.151534 10 H -0.155123 -0.064849 0.400019 0.659680 -0.065711 -0.149792 11 H 0.039111 0.038342 0.366335 -0.065711 0.525096 -0.091002 12 C 0.065337 -0.029214 -0.151534 -0.149792 -0.091002 6.318699 13 H -0.032755 -0.003966 0.008292 0.007706 -0.003668 0.351608 14 H 0.014317 0.001639 -0.068768 -0.012906 -0.012775 0.480153 15 H -0.012635 -0.020632 0.022307 -0.011132 -0.007863 0.403893 16 O -0.009507 -0.043126 0.034853 -0.008176 -0.000632 0.008541 17 O -0.132443 0.074351 0.013488 0.019871 -0.002125 0.004639 18 H -0.005506 -0.008997 0.015500 0.001528 0.000566 0.004796 19 O -0.609988 0.065436 0.013727 0.009647 -0.014501 0.038774 20 O -0.053681 -0.002747 -0.011049 0.012093 0.001785 -0.048633 13 14 15 16 17 18 1 C -0.000463 0.001101 0.001224 0.049004 -0.014965 -0.002333 2 H -0.000001 0.000701 0.000341 0.020458 -0.001945 -0.000404 3 H -0.000080 -0.000018 0.000079 -0.003254 -0.000385 -0.000253 4 H 0.000216 -0.000078 0.000003 -0.001335 0.001500 -0.000035 5 C 0.004092 0.001014 -0.002213 -0.075519 -0.013131 -0.002619 6 H -0.000571 0.000263 0.000477 -0.060760 0.008392 0.000674 7 C -0.032755 0.014317 -0.012635 -0.009507 -0.132443 -0.005506 8 H -0.003966 0.001639 -0.020632 -0.043126 0.074351 -0.008997 9 C 0.008292 -0.068768 0.022307 0.034853 0.013488 0.015500 10 H 0.007706 -0.012906 -0.011132 -0.008176 0.019871 0.001528 11 H -0.003668 -0.012775 -0.007863 -0.000632 -0.002125 0.000566 12 C 0.351608 0.480153 0.403893 0.008541 0.004639 0.004796 13 H 0.333685 0.003173 0.005913 -0.000811 0.001022 -0.000240 14 H 0.003173 0.364293 -0.005367 0.000134 0.001237 -0.000532 15 H 0.005913 -0.005367 0.360575 0.004244 0.005003 0.001003 16 O -0.000811 0.000134 0.004244 8.706606 -0.176354 0.000234 17 O 0.001022 0.001237 0.005003 -0.176354 8.746109 -0.000288 18 H -0.000240 -0.000532 0.001003 0.000234 -0.000288 0.641899 19 O 0.009271 -0.000353 -0.006864 0.018192 -0.009480 0.053759 20 O 0.004482 -0.002081 -0.001021 -0.000546 -0.002913 0.147870 19 20 1 C 0.033240 0.008996 2 H 0.008340 0.000440 3 H 0.008382 0.007557 4 H -0.004700 0.000980 5 C 0.050685 -0.016073 6 H 0.006473 -0.014299 7 C -0.609988 -0.053681 8 H 0.065436 -0.002747 9 C 0.013727 -0.011049 10 H 0.009647 0.012093 11 H -0.014501 0.001785 12 C 0.038774 -0.048633 13 H 0.009271 0.004482 14 H -0.000353 -0.002081 15 H -0.006864 -0.001021 16 O 0.018192 -0.000546 17 O -0.009480 -0.002913 18 H 0.053759 0.147870 19 O 9.220914 -0.155408 20 O -0.155408 8.374283 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006015 -0.005634 -0.001081 0.004951 0.005571 -0.002523 2 H -0.005634 -0.001535 -0.000044 0.000042 0.005043 0.000936 3 H -0.001081 -0.000044 0.003617 -0.000780 0.003426 -0.002614 4 H 0.004951 0.000042 -0.000780 0.002053 -0.001975 0.000061 5 C 0.005571 0.005043 0.003426 -0.001975 0.014328 -0.009306 6 H -0.002523 0.000936 -0.002614 0.000061 -0.009306 0.012923 7 C 0.006364 0.001894 -0.004373 -0.000127 -0.014759 -0.002052 8 H -0.003987 -0.001036 0.000029 -0.000420 0.011952 -0.003369 9 C 0.000220 -0.000455 0.002036 0.000310 0.012269 -0.004220 10 H -0.000896 0.000004 -0.000516 -0.000103 -0.000589 0.000946 11 H 0.000378 -0.000141 0.000613 -0.000051 0.001179 -0.000176 12 C -0.000508 -0.000153 -0.000220 0.000055 -0.001592 0.000328 13 H -0.000015 0.000032 -0.000114 0.000022 -0.000362 0.000092 14 H -0.000052 -0.000015 -0.000021 0.000000 -0.000176 0.000037 15 H -0.000303 -0.000088 -0.000053 0.000022 0.000626 -0.000070 16 O 0.002652 -0.000208 -0.000780 0.000890 -0.008768 -0.002329 17 O 0.001031 0.001156 -0.000635 -0.000347 0.007579 0.014056 18 H 0.000116 0.000016 0.000069 -0.000014 0.000383 -0.000152 19 O -0.001136 -0.000456 0.000126 0.000291 0.004287 -0.007418 20 O 0.001259 0.000205 0.000396 -0.000137 -0.000509 0.000061 7 8 9 10 11 12 1 C 0.006364 -0.003987 0.000220 -0.000896 0.000378 -0.000508 2 H 0.001894 -0.001036 -0.000455 0.000004 -0.000141 -0.000153 3 H -0.004373 0.000029 0.002036 -0.000516 0.000613 -0.000220 4 H -0.000127 -0.000420 0.000310 -0.000103 -0.000051 0.000055 5 C -0.014759 0.011952 0.012269 -0.000589 0.001179 -0.001592 6 H -0.002052 -0.003369 -0.004220 0.000946 -0.000176 0.000328 7 C 0.589366 0.022774 -0.019494 -0.016160 -0.006506 0.014688 8 H 0.022774 -0.088079 -0.000970 0.004414 -0.000888 0.001677 9 C -0.019494 -0.000970 -0.011496 -0.014952 0.010405 -0.004877 10 H -0.016160 0.004414 -0.014952 0.026638 -0.000676 -0.007665 11 H -0.006506 -0.000888 0.010405 -0.000676 0.009019 0.001260 12 C 0.014688 0.001677 -0.004877 -0.007665 0.001260 0.021097 13 H -0.005422 0.001353 0.000046 0.002378 -0.000058 -0.004973 14 H 0.000886 -0.000318 -0.001222 -0.001035 0.000214 0.002152 15 H -0.004644 -0.000385 0.000631 0.001535 -0.000070 -0.000984 16 O 0.012419 0.003185 -0.000348 -0.004291 -0.000076 0.000431 17 O -0.073855 -0.044300 -0.004204 0.007489 -0.000287 -0.000271 18 H 0.000045 0.000072 -0.000221 -0.000119 -0.000152 -0.000137 19 O -0.000462 -0.001245 -0.003872 0.000158 0.002661 -0.003121 20 O -0.004760 -0.005174 0.007383 -0.000610 -0.002190 -0.000357 13 14 15 16 17 18 1 C -0.000015 -0.000052 -0.000303 0.002652 0.001031 0.000116 2 H 0.000032 -0.000015 -0.000088 -0.000208 0.001156 0.000016 3 H -0.000114 -0.000021 -0.000053 -0.000780 -0.000635 0.000069 4 H 0.000022 0.000000 0.000022 0.000890 -0.000347 -0.000014 5 C -0.000362 -0.000176 0.000626 -0.008768 0.007579 0.000383 6 H 0.000092 0.000037 -0.000070 -0.002329 0.014056 -0.000152 7 C -0.005422 0.000886 -0.004644 0.012419 -0.073855 0.000045 8 H 0.001353 -0.000318 -0.000385 0.003185 -0.044300 0.000072 9 C 0.000046 -0.001222 0.000631 -0.000348 -0.004204 -0.000221 10 H 0.002378 -0.001035 0.001535 -0.004291 0.007489 -0.000119 11 H -0.000058 0.000214 -0.000070 -0.000076 -0.000287 -0.000152 12 C -0.004973 0.002152 -0.000984 0.000431 -0.000271 -0.000137 13 H 0.003008 -0.000287 0.000923 -0.000304 0.001312 -0.000444 14 H -0.000287 -0.000249 0.000622 0.000006 0.000044 0.000031 15 H 0.000923 0.000622 -0.000391 -0.000434 0.001190 -0.000075 16 O -0.000304 0.000006 -0.000434 0.081475 -0.036974 0.000012 17 O 0.001312 0.000044 0.001190 -0.036974 0.534977 -0.000179 18 H -0.000444 0.000031 -0.000075 0.000012 -0.000179 -0.007567 19 O 0.005025 -0.000038 0.001239 -0.001277 -0.003104 -0.007825 20 O -0.003597 -0.000190 -0.000313 0.000696 -0.002312 0.010915 19 20 1 C -0.001136 0.001259 2 H -0.000456 0.000205 3 H 0.000126 0.000396 4 H 0.000291 -0.000137 5 C 0.004287 -0.000509 6 H -0.007418 0.000061 7 C -0.000462 -0.004760 8 H -0.001245 -0.005174 9 C -0.003872 0.007383 10 H 0.000158 -0.000610 11 H 0.002661 -0.002190 12 C -0.003121 -0.000357 13 H 0.005025 -0.003597 14 H -0.000038 -0.000190 15 H 0.001239 -0.000313 16 O -0.001277 0.000696 17 O -0.003104 -0.002312 18 H -0.007825 0.010915 19 O 0.083164 -0.029343 20 O -0.029343 0.124887 Mulliken charges and spin densities: 1 2 1 C -1.019470 0.012422 2 H 0.291030 -0.000438 3 H 0.295141 -0.000921 4 H 0.180449 0.004741 5 C 0.368087 0.028609 6 H 0.375115 -0.004789 7 C 0.851860 0.495825 8 H 0.465636 -0.104714 9 C -0.278324 -0.033031 10 H 0.355772 -0.004049 11 H 0.302005 0.014459 12 C -1.181878 0.016830 13 H 0.313094 -0.001384 14 H 0.234851 0.000387 15 H 0.262663 -0.001023 16 O -0.462248 0.045977 17 O -0.521583 0.402365 18 H 0.153378 -0.005228 19 O -0.735546 0.037654 20 O -0.250034 0.096308 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.252849 0.015804 5 C 0.743203 0.023821 7 C 0.851860 0.495825 9 C 0.379453 -0.022622 12 C -0.371270 0.014809 16 O -0.462248 0.045977 17 O -0.055947 0.297651 19 O -0.735546 0.037654 20 O -0.096656 0.091080 APT charges: 1 1 C -2.176026 2 H 0.504078 3 H 0.511183 4 H 0.814244 5 C 0.074071 6 H 0.761817 7 C 0.108390 8 H 0.495352 9 C -0.544447 10 H 0.502582 11 H 0.622325 12 C -2.339578 13 H 0.569744 14 H 0.894801 15 H 0.503503 16 O -0.272005 17 O -0.517767 18 H 0.769598 19 O -0.472420 20 O -0.809445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.346521 5 C 0.835888 7 C 0.108390 9 C 0.580461 12 C -0.371530 16 O -0.272005 17 O -0.022416 19 O -0.472420 20 O -0.039847 Electronic spatial extent (au): = 1319.9571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8129 Y= -2.2587 Z= 0.8889 Tot= 3.7154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8790 YY= -55.2176 ZZ= -53.6870 XY= -3.9650 XZ= 4.4222 YZ= 2.8671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2845 YY= -0.6230 ZZ= 0.9075 XY= -3.9650 XZ= 4.4222 YZ= 2.8671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1842 YYY= -8.6233 ZZZ= -6.5279 XYY= -7.7913 XXY= -21.1740 XXZ= -10.1340 XZZ= -7.2846 YZZ= -4.7300 YYZ= -3.6169 XYZ= -4.9467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.1980 YYYY= -501.7156 ZZZZ= -294.8534 XXXY= 38.7492 XXXZ= 43.2157 YYYX= 24.1390 YYYZ= 9.3122 ZZZX= 12.5898 ZZZY= 10.3503 XXYY= -212.0734 XXZZ= -176.9184 YYZZ= -126.0780 XXYZ= 25.5818 YYXZ= 16.5209 ZZXY= 13.2197 N-N= 5.070197145505D+02 E-N=-2.180749195536D+03 KE= 4.946213308001D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.168 16.300 98.924 -1.054 -6.843 90.107 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00707 7.94948 2.83657 2.65166 2 H(1) -0.00029 -1.31424 -0.46895 -0.43838 3 H(1) 0.00043 1.91961 0.68497 0.64031 4 H(1) 0.00259 11.58579 4.13410 3.86460 5 C(13) -0.01505 -16.91753 -6.03660 -5.64308 6 H(1) -0.00032 -1.45267 -0.51835 -0.48456 7 C(13) 0.04574 51.42276 18.34892 17.15279 8 H(1) -0.02253 -100.72579 -35.94147 -33.59851 9 C(13) -0.01109 -12.46652 -4.44836 -4.15838 10 H(1) 0.00113 5.04400 1.79982 1.68250 11 H(1) 0.01210 54.06927 19.29326 18.03557 12 C(13) 0.00944 10.60983 3.78585 3.53906 13 H(1) -0.00025 -1.11741 -0.39872 -0.37273 14 H(1) 0.00000 -0.00120 -0.00043 -0.00040 15 H(1) -0.00020 -0.88254 -0.31491 -0.29438 16 O(17) 0.03927 -23.80771 -8.49518 -7.94140 17 O(17) 0.02193 -13.29181 -4.74285 -4.43367 18 H(1) -0.00157 -7.00899 -2.50098 -2.33795 19 O(17) 0.10880 -65.95525 -23.53447 -22.00030 20 O(17) 0.00766 -4.64180 -1.65631 -1.54834 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004467 -0.002442 0.006909 2 Atom -0.001843 -0.002566 0.004409 3 Atom -0.002323 0.004607 -0.002284 4 Atom 0.001179 0.000113 -0.001292 5 Atom 0.073774 -0.037421 -0.036353 6 Atom 0.000519 0.003655 -0.004173 7 Atom -0.303156 0.293594 0.009563 8 Atom 0.068488 -0.007602 -0.060886 9 Atom -0.002637 0.001697 0.000940 10 Atom -0.004934 -0.003038 0.007972 11 Atom -0.001883 -0.003899 0.005782 12 Atom 0.009606 -0.000585 -0.009020 13 Atom 0.005150 -0.001645 -0.003505 14 Atom 0.000405 -0.000558 0.000153 15 Atom 0.000707 0.003207 -0.003914 16 Atom 0.179255 -0.094282 -0.084974 17 Atom 1.628261 -0.875795 -0.752466 18 Atom -0.000208 -0.004307 0.004515 19 Atom 0.297946 -0.069415 -0.228531 20 Atom -0.204291 0.303471 -0.099180 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007331 0.012614 -0.013749 2 Atom -0.001355 0.002625 -0.003029 3 Atom -0.000863 0.000757 -0.005048 4 Atom -0.002832 0.000923 -0.002457 5 Atom 0.006667 0.021915 -0.006082 6 Atom -0.005398 -0.004765 0.004667 7 Atom 0.029023 -0.024909 -0.432271 8 Atom 0.102280 -0.048847 -0.046310 9 Atom 0.002283 -0.008233 -0.004675 10 Atom 0.000046 -0.001358 0.005884 11 Atom 0.001434 -0.005721 -0.001186 12 Atom -0.014318 -0.002041 0.001752 13 Atom -0.002884 -0.001368 0.001252 14 Atom -0.002285 -0.002537 0.001991 15 Atom -0.005096 -0.001920 0.000966 16 Atom -0.150298 -0.213075 0.120045 17 Atom 0.194100 -0.621371 -0.056049 18 Atom 0.012228 0.014590 0.002670 19 Atom -0.398362 0.052261 0.134971 20 Atom 0.271508 -0.078166 -0.265120 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0133 -1.788 -0.638 -0.596 -0.5761 0.4629 0.6737 1 C(13) Bbb -0.0108 -1.451 -0.518 -0.484 0.6802 0.7285 0.0810 Bcc 0.0241 3.240 1.156 1.081 0.4533 -0.5049 0.7346 Baa -0.0038 -2.035 -0.726 -0.679 0.3146 0.9189 0.2380 2 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.8901 -0.1985 -0.4103 Bcc 0.0066 3.503 1.250 1.168 0.3297 -0.3409 0.8804 Baa -0.0050 -2.656 -0.948 -0.886 -0.1038 0.4561 0.8839 3 H(1) Bbb -0.0024 -1.293 -0.461 -0.431 0.9880 0.1493 0.0390 Bcc 0.0074 3.949 1.409 1.317 -0.1141 0.8773 -0.4661 Baa -0.0034 -1.837 -0.655 -0.613 0.2902 0.6896 0.6635 4 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 0.6910 0.3286 -0.6438 Bcc 0.0045 2.385 0.851 0.796 0.6620 -0.6453 0.3812 Baa -0.0465 -6.237 -2.225 -2.080 -0.1726 0.6336 0.7542 5 C(13) Bbb -0.0318 -4.261 -1.520 -1.421 0.0820 0.7723 -0.6300 Bcc 0.0782 10.498 3.746 3.502 0.9816 0.0468 0.1853 Baa -0.0073 -3.912 -1.396 -1.305 0.4232 -0.1702 0.8899 6 H(1) Bbb -0.0033 -1.772 -0.632 -0.591 0.7034 0.6808 -0.2042 Bcc 0.0107 5.684 2.028 1.896 -0.5711 0.7124 0.4078 Baa -0.3073 -41.238 -14.715 -13.755 0.7758 0.3433 0.5294 7 C(13) Bbb -0.3009 -40.373 -14.406 -13.467 0.6296 -0.4768 -0.6134 Bcc 0.6082 81.611 29.121 27.223 0.0418 0.8092 -0.5861 Baa -0.0896 -47.819 -17.063 -15.951 -0.2087 0.6651 0.7170 8 H(1) Bbb -0.0701 -37.380 -13.338 -12.469 0.5913 -0.4981 0.6342 Bcc 0.1597 85.199 30.401 28.419 0.7790 0.5564 -0.2893 Baa -0.0094 -1.263 -0.451 -0.421 0.7501 0.1196 0.6505 9 C(13) Bbb -0.0011 -0.148 -0.053 -0.049 -0.4088 0.8570 0.3138 Bcc 0.0105 1.411 0.504 0.471 -0.5199 -0.5013 0.6917 Baa -0.0060 -3.178 -1.134 -1.060 -0.5303 0.7612 -0.3733 10 H(1) Bbb -0.0047 -2.490 -0.888 -0.830 0.8442 0.5150 -0.1491 Bcc 0.0106 5.667 2.022 1.890 -0.0788 0.3941 0.9157 Baa -0.0053 -2.849 -1.017 -0.950 0.7924 -0.4963 0.3546 11 H(1) Bbb -0.0037 -1.987 -0.709 -0.663 0.3856 0.8581 0.3392 Bcc 0.0091 4.836 1.726 1.613 -0.4726 -0.1320 0.8713 Baa -0.0107 -1.440 -0.514 -0.480 0.5558 0.8137 -0.1701 12 C(13) Bbb -0.0092 -1.238 -0.442 -0.413 0.1726 0.0872 0.9811 Bcc 0.0200 2.678 0.956 0.893 0.8132 -0.5747 -0.0920 Baa -0.0041 -2.207 -0.787 -0.736 -0.0122 -0.4604 0.8876 13 H(1) Bbb -0.0024 -1.264 -0.451 -0.422 0.3905 0.8150 0.4281 Bcc 0.0065 3.471 1.238 1.158 0.9205 -0.3519 -0.1699 Baa -0.0024 -1.291 -0.461 -0.431 0.6983 0.7007 0.1464 14 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 0.3374 -0.5025 0.7961 Bcc 0.0046 2.453 0.875 0.818 0.6313 -0.5065 -0.5873 Baa -0.0048 -2.554 -0.911 -0.852 0.4907 0.2106 0.8455 15 H(1) Bbb -0.0027 -1.467 -0.523 -0.489 0.6127 0.6065 -0.5067 Bcc 0.0075 4.021 1.435 1.341 -0.6195 0.7667 0.1686 Baa -0.2211 16.002 5.710 5.338 0.2670 -0.4764 0.8377 16 O(17) Bbb -0.1537 11.122 3.969 3.710 0.5382 0.7948 0.2805 Bcc 0.3749 -27.124 -9.679 -9.048 0.7994 -0.3760 -0.4686 Baa -0.9087 65.751 23.462 21.932 0.1856 0.4194 0.8886 17 O(17) Bbb -0.8873 64.201 22.909 21.415 -0.1667 0.9047 -0.3922 Bcc 1.7959 -129.952 -46.370 -43.347 0.9684 0.0753 -0.2378 Baa -0.0179 -9.576 -3.417 -3.194 0.7199 -0.5670 -0.4002 18 H(1) Bbb -0.0032 -1.689 -0.603 -0.563 0.2104 0.7279 -0.6527 Bcc 0.0211 11.266 4.020 3.758 0.6614 0.3857 0.6433 Baa -0.4265 30.860 11.012 10.294 0.4231 0.6928 -0.5840 19 O(17) Bbb -0.1275 9.228 3.293 3.078 0.3438 0.4736 0.8109 Bcc 0.5540 -40.089 -14.305 -13.372 0.8383 -0.5439 -0.0378 Baa -0.3308 23.939 8.542 7.985 0.8488 -0.4670 -0.2481 20 O(17) Bbb -0.2086 15.092 5.385 5.034 0.3951 0.2484 0.8844 Bcc 0.5394 -39.030 -13.927 -13.019 0.3514 0.8487 -0.3954 --------------------------------------------------------------------------------- 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 -0.000753002 0.000195556 -0.000802904 2 1 0.000150350 -0.001130868 -0.003398983 3 1 0.001965542 0.003399716 -0.000229710 4 1 -0.003921347 0.001659111 -0.000422256 5 6 0.003060498 0.008736700 0.000507917 6 1 -0.001054714 0.001233209 0.002624291 7 6 -0.001492078 -0.005594953 0.001545606 8 1 0.009788725 0.003434653 -0.000370420 9 6 -0.000148604 0.000803522 -0.000815923 10 1 -0.002207174 -0.001791700 -0.002359653 11 1 0.001682877 0.002276778 -0.002876287 12 6 0.000912927 -0.000484201 0.000163182 13 1 0.003073096 0.001224406 0.001646731 14 1 0.001799586 -0.001835049 -0.003488622 15 1 -0.000760112 -0.003321724 0.002105615 16 8 -0.010254501 0.000035917 -0.010313675 17 8 -0.006831752 -0.013572799 0.012484712 18 1 0.007071519 0.002768572 0.009171536 19 8 -0.009945749 -0.007636130 0.011741768 20 8 0.007863915 0.009599284 -0.016912925 ------------------------------------------------------------------- Cartesian Forces: Max 0.016912925 RMS 0.005542392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020749968 RMS 0.003829075 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 --- -0.11717 0.00043 0.00191 0.00199 0.00267 Eigenvalues --- 0.00480 0.00713 0.01296 0.02409 0.02985 Eigenvalues --- 0.03334 0.03449 0.03730 0.04295 0.04441 Eigenvalues --- 0.04527 0.04569 0.04897 0.05752 0.06895 Eigenvalues --- 0.07110 0.09784 0.10292 0.10802 0.11489 Eigenvalues --- 0.12063 0.12218 0.12738 0.13880 0.14828 Eigenvalues --- 0.15172 0.15907 0.16835 0.18425 0.20241 Eigenvalues --- 0.22000 0.23035 0.26043 0.26826 0.28033 Eigenvalues --- 0.28532 0.29766 0.30258 0.32318 0.32839 Eigenvalues --- 0.32977 0.33062 0.33114 0.33324 0.33347 Eigenvalues --- 0.33847 0.33894 0.44579 0.48944 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73640 0.57859 0.17552 0.11063 -0.09526 R20 R10 A33 D25 D26 1 0.08379 -0.08327 0.07453 -0.06755 -0.06247 RFO step: Lambda0=2.060275674D-04 Lambda=-6.20336466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03818136 RMS(Int)= 0.00124124 Iteration 2 RMS(Cart)= 0.00165637 RMS(Int)= 0.00002713 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00002689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06758 -0.00349 0.00000 -0.00995 -0.00995 2.05763 R2 2.07017 -0.00389 0.00000 -0.01118 -0.01118 2.05898 R3 2.07025 -0.00424 0.00000 -0.01226 -0.01226 2.05799 R4 2.87172 -0.00670 0.00000 -0.01810 -0.01810 2.85362 R5 2.07315 -0.00304 0.00000 -0.00696 -0.00696 2.06619 R6 2.96901 -0.00910 0.00000 -0.03060 -0.03059 2.93842 R7 2.70346 -0.01066 0.00000 -0.03280 -0.03281 2.67065 R8 2.55658 -0.00261 0.00000 -0.05091 -0.05091 2.50567 R9 2.85438 -0.00768 0.00000 -0.01944 -0.01944 2.83495 R10 2.57813 -0.00780 0.00000 0.01533 0.01533 2.59346 R11 2.39013 -0.01165 0.00000 -0.00766 -0.00766 2.38248 R12 2.07198 -0.00364 0.00000 -0.01017 -0.01017 2.06181 R13 2.07660 -0.00393 0.00000 -0.01199 -0.01199 2.06461 R14 2.90223 -0.00663 0.00000 -0.02085 -0.02085 2.88138 R15 2.06725 -0.00365 0.00000 -0.01038 -0.01038 2.05687 R16 2.07054 -0.00432 0.00000 -0.01250 -0.01250 2.05804 R17 2.07139 -0.00396 0.00000 -0.01127 -0.01127 2.06012 R18 2.67489 -0.01352 0.00000 -0.05421 -0.05420 2.62069 R19 1.84256 -0.01189 0.00000 -0.02550 -0.02550 1.81706 R20 2.85198 -0.02075 0.00000 -0.15091 -0.15091 2.70107 A1 1.89869 0.00058 0.00000 0.00043 0.00040 1.89909 A2 1.89414 0.00076 0.00000 0.00323 0.00324 1.89738 A3 1.94625 -0.00092 0.00000 -0.00639 -0.00640 1.93986 A4 1.88839 0.00062 0.00000 0.00317 0.00317 1.89156 A5 1.91386 -0.00052 0.00000 -0.00329 -0.00330 1.91056 A6 1.92138 -0.00044 0.00000 0.00316 0.00317 1.92455 A7 1.94932 0.00070 0.00000 -0.00087 -0.00093 1.94839 A8 2.04540 -0.00224 0.00000 -0.01252 -0.01253 2.03287 A9 1.90350 0.00060 0.00000 0.00802 0.00799 1.91149 A10 1.85890 0.00058 0.00000 0.00197 0.00194 1.86083 A11 1.91502 -0.00008 0.00000 0.00695 0.00692 1.92194 A12 1.78265 0.00048 0.00000 -0.00267 -0.00263 1.78003 A13 1.49292 -0.00126 0.00000 0.00288 0.00286 1.49579 A14 2.06720 -0.00047 0.00000 -0.00757 -0.00763 2.05958 A15 1.98010 0.00143 0.00000 -0.00248 -0.00263 1.97748 A16 1.90122 0.00033 0.00000 -0.00768 -0.00771 1.89351 A17 1.84842 0.00071 0.00000 0.02650 0.02654 1.87496 A18 2.06557 -0.00075 0.00000 -0.00331 -0.00340 2.06217 A19 2.34672 -0.00239 0.00000 -0.00635 -0.00635 2.34037 A20 1.86315 0.00022 0.00000 -0.00789 -0.00792 1.85523 A21 1.90954 -0.00006 0.00000 0.00688 0.00690 1.91644 A22 1.98476 -0.00177 0.00000 -0.00721 -0.00723 1.97753 A23 1.86497 -0.00008 0.00000 0.00069 0.00070 1.86567 A24 1.92050 0.00077 0.00000 0.00001 -0.00007 1.92044 A25 1.91655 0.00098 0.00000 0.00758 0.00759 1.92414 A26 1.94336 -0.00064 0.00000 -0.00107 -0.00107 1.94228 A27 1.92148 -0.00013 0.00000 0.00384 0.00384 1.92532 A28 1.93684 -0.00068 0.00000 -0.00536 -0.00536 1.93148 A29 1.88511 0.00049 0.00000 0.00061 0.00061 1.88572 A30 1.89206 0.00054 0.00000 -0.00019 -0.00020 1.89186 A31 1.88312 0.00051 0.00000 0.00237 0.00237 1.88549 A32 1.81818 0.00018 0.00000 0.00213 0.00211 1.82029 A33 1.62191 0.00257 0.00000 0.00292 0.00292 1.62483 A34 1.93415 -0.00554 0.00000 -0.00450 -0.00450 1.92965 A35 1.70146 -0.00106 0.00000 0.03264 0.03264 1.73410 D1 3.09974 0.00047 0.00000 0.00641 0.00639 3.10613 D2 -1.03256 0.00007 0.00000 -0.00180 -0.00179 -1.03434 D3 0.98014 -0.00028 0.00000 -0.00718 -0.00720 0.97293 D4 -1.07935 0.00025 0.00000 0.00061 0.00061 -1.07874 D5 1.07154 -0.00016 0.00000 -0.00759 -0.00757 1.06397 D6 3.08423 -0.00051 0.00000 -0.01298 -0.01298 3.07125 D7 0.99633 0.00042 0.00000 0.00440 0.00439 1.00073 D8 -3.13597 0.00001 0.00000 -0.00380 -0.00378 -3.13975 D9 -1.12327 -0.00034 0.00000 -0.00919 -0.00920 -1.13247 D10 2.68006 -0.00019 0.00000 -0.00020 -0.00020 2.67987 D11 0.77525 0.00017 0.00000 0.00780 0.00782 0.78308 D12 -1.76329 0.00009 0.00000 0.02985 0.02985 -1.73344 D13 -1.40673 -0.00041 0.00000 -0.00892 -0.00894 -1.41567 D14 2.97164 -0.00005 0.00000 -0.00093 -0.00091 2.97073 D15 0.43310 -0.00013 0.00000 0.02112 0.02111 0.45421 D16 0.60166 -0.00008 0.00000 -0.00162 -0.00166 0.60000 D17 -1.30315 0.00028 0.00000 0.00637 0.00636 -1.29679 D18 2.44150 0.00020 0.00000 0.02842 0.02838 2.46988 D19 -3.00191 0.00123 0.00000 0.01054 0.01057 -2.99134 D20 1.14095 0.00003 0.00000 0.00199 0.00196 1.14291 D21 -0.82597 -0.00082 0.00000 -0.00161 -0.00162 -0.82759 D22 -0.29485 0.00044 0.00000 0.00395 0.00397 -0.29088 D23 1.77464 -0.00047 0.00000 -0.00384 -0.00387 1.77076 D24 -2.26936 -0.00072 0.00000 0.00476 0.00470 -2.26467 D25 0.67498 -0.00073 0.00000 0.00626 0.00624 0.68123 D26 -1.33708 -0.00072 0.00000 0.00622 0.00623 -1.33085 D27 2.79621 -0.00071 0.00000 -0.00374 -0.00372 2.79249 D28 -0.98820 0.00079 0.00000 0.01021 0.01016 -0.97803 D29 -3.00026 0.00079 0.00000 0.01017 0.01015 -2.99011 D30 1.13303 0.00081 0.00000 0.00020 0.00020 1.13323 D31 -3.09917 0.00011 0.00000 -0.01668 -0.01669 -3.11586 D32 1.17195 0.00012 0.00000 -0.01673 -0.01670 1.15525 D33 -0.97795 0.00013 0.00000 -0.02669 -0.02665 -1.00460 D34 1.85908 0.00077 0.00000 0.04162 0.04163 1.90071 D35 -2.81785 0.00009 0.00000 0.05590 0.05587 -2.76199 D36 -0.68007 0.00059 0.00000 0.06523 0.06526 -0.61481 D37 -0.17147 -0.00062 0.00000 -0.00537 -0.00541 -0.17688 D38 1.08401 -0.00020 0.00000 0.00642 0.00642 1.09043 D39 -3.10893 -0.00009 0.00000 0.00903 0.00903 -3.09989 D40 -1.02533 0.00003 0.00000 0.01105 0.01105 -1.01429 D41 -3.11019 -0.00055 0.00000 -0.00852 -0.00852 -3.11870 D42 -1.01994 -0.00044 0.00000 -0.00591 -0.00591 -1.02584 D43 1.06366 -0.00033 0.00000 -0.00389 -0.00389 1.05976 D44 -1.06205 0.00040 0.00000 -0.00315 -0.00314 -1.06520 D45 1.02820 0.00050 0.00000 -0.00054 -0.00053 1.02767 D46 3.11179 0.00062 0.00000 0.00148 0.00148 3.11327 D47 0.59504 0.00102 0.00000 0.00425 0.00425 0.59929 D48 2.89355 -0.00068 0.00000 -0.12806 -0.12806 2.76549 Item Value Threshold Converged? Maximum Force 0.020750 0.000450 NO RMS Force 0.003829 0.000300 NO Maximum Displacement 0.215778 0.001800 NO RMS Displacement 0.037862 0.001200 NO Predicted change in Energy=-3.199388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500126 -1.454376 1.106842 2 1 0 1.314749 -0.915841 2.034855 3 1 0 0.838908 -2.319336 1.064504 4 1 0 2.529793 -1.809053 1.108423 5 6 0 1.252494 -0.572380 -0.093606 6 1 0 1.470643 -1.094395 -1.029230 7 6 0 -0.179047 0.017562 -0.236853 8 1 0 0.401389 1.000261 -0.911773 9 6 0 -0.827329 0.597864 0.985256 10 1 0 -0.040862 1.124015 1.528446 11 1 0 -1.178531 -0.206846 1.635449 12 6 0 -1.970698 1.554437 0.664990 13 1 0 -2.777910 1.044444 0.142459 14 1 0 -2.377267 1.978179 1.582168 15 1 0 -1.621142 2.376145 0.039632 16 8 0 2.042394 0.595161 0.007240 17 8 0 1.590246 1.404625 -1.024055 18 1 0 -2.613401 -1.516500 -1.139577 19 8 0 -0.966969 -0.677842 -1.119502 20 8 0 -1.983283 -1.401827 -0.422381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088849 0.000000 3 H 1.089568 1.771385 0.000000 4 H 1.089043 1.769870 1.766752 0.000000 5 C 1.510071 2.156893 2.136382 2.146096 0.000000 6 H 2.166393 3.073240 2.506650 2.490400 1.093381 7 C 2.606096 2.874600 2.861967 3.533285 1.554947 8 H 3.362629 3.631568 3.888035 4.062455 1.966463 9 C 3.105402 2.825148 3.360459 4.132638 2.618984 10 H 3.033231 2.501028 3.584117 3.922699 2.679846 11 H 3.001825 2.622716 2.976348 4.073879 3.005516 12 C 4.614630 4.332778 4.802043 5.635967 3.935452 13 H 5.047348 4.916679 5.024595 6.103052 4.349023 14 H 5.200245 4.712882 5.392624 6.216655 4.742229 15 H 5.055110 4.841233 5.399050 5.990697 4.119385 16 O 2.388259 2.631315 3.325730 2.688941 1.413246 17 O 3.566893 3.849336 4.335259 3.969626 2.210963 18 H 4.687362 5.086076 4.173842 5.620635 4.114676 19 O 3.412648 3.900365 3.274993 4.297748 2.447366 20 O 3.804657 4.141401 3.319248 4.782996 3.356534 6 7 8 9 10 6 H 0.000000 7 C 2.141445 0.000000 8 H 2.354715 1.325942 0.000000 9 C 3.493218 1.500191 2.295733 0.000000 10 H 3.707788 2.087969 2.483057 1.091064 0.000000 11 H 3.860878 2.134208 3.231346 1.092544 1.754119 12 C 4.661494 2.526919 2.901740 1.524760 2.157566 13 H 4.898744 2.820009 3.349821 2.171291 3.068994 14 H 5.573736 3.461941 3.859663 2.159602 2.488227 15 H 4.769303 2.778308 2.624664 2.164861 2.506328 16 O 2.062952 2.308247 1.923951 3.031804 2.633193 17 O 2.501886 2.382022 1.260753 3.245437 3.042123 18 H 4.107281 3.015681 3.933820 3.489341 4.550673 19 O 2.474594 1.372398 2.175221 2.465144 3.334065 20 O 3.520281 2.303117 3.419969 2.704891 3.736121 11 12 13 14 15 11 H 0.000000 12 C 2.161351 0.000000 13 H 2.520468 1.088449 0.000000 14 H 2.492819 1.089069 1.762140 0.000000 15 H 3.068286 1.090168 1.766950 1.763383 0.000000 16 O 3.697112 4.178248 4.843085 4.891477 4.073628 17 O 4.163643 3.944064 4.535556 4.781477 3.519701 18 H 3.387450 3.619418 2.868644 4.435813 4.186621 19 O 2.802919 3.029019 2.799700 4.042575 3.331422 20 O 2.512025 3.149925 2.633385 3.949415 3.823306 16 17 18 19 20 16 O 0.000000 17 O 1.386808 0.000000 18 H 5.239344 5.120250 0.000000 19 O 3.456350 3.299262 1.847833 0.000000 20 O 4.514267 4.583480 0.961545 1.429344 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 1.501868 -1.452663 1.101486 2 1 0 1.320584 -0.912461 2.029339 3 1 0 0.839540 -2.316954 1.063006 4 1 0 2.531142 -1.808480 1.099749 5 6 0 1.250689 -0.572285 -0.099412 6 1 0 1.464734 -1.096015 -1.035025 7 6 0 -0.180729 0.019020 -0.238198 8 1 0 0.398245 1.000010 -0.916851 9 6 0 -0.823760 0.601967 0.985426 10 1 0 -0.034670 1.128098 1.524818 11 1 0 -1.173398 -0.201328 1.638208 12 6 0 -1.967271 1.559303 0.667959 13 1 0 -2.777008 1.049385 0.149278 14 1 0 -2.369912 1.984941 1.585991 15 1 0 -1.619166 2.379636 0.039992 16 8 0 2.042253 0.594536 -0.003386 17 8 0 1.587116 1.402875 -1.034248 18 1 0 -2.620160 -1.513757 -1.129322 19 8 0 -0.972739 -0.676898 -1.116774 20 8 0 -1.987218 -1.398654 -0.414687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029317 1.2251896 1.0391261 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 513.6683341672 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 = 513.6561218841 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000603 -0.000990 -0.000740 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7663 S= 0.5081 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) = -497.808435858 A.U. after 18 cycles NFock= 18 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 -0.000074904 -0.000167644 0.000024327 2 1 0.000001135 0.000005673 -0.000028575 3 1 -0.000043571 0.000044319 0.000027119 4 1 -0.000010029 -0.000005924 -0.000038090 5 6 0.000307549 -0.000124304 -0.000146208 6 1 -0.000047621 0.000029772 -0.000012101 7 6 -0.001593556 -0.001037317 -0.001481860 8 1 0.001057953 0.000994432 -0.000471970 9 6 -0.000100381 -0.000043275 0.000163282 10 1 0.000015294 0.000005749 -0.000046395 11 1 0.000036458 -0.000084920 -0.000085118 12 6 -0.000021199 0.000142620 0.000027236 13 1 0.000015924 0.000060315 0.000023597 14 1 -0.000004147 0.000009541 -0.000008639 15 1 -0.000000331 -0.000020953 -0.000012278 16 8 0.000613442 -0.000341188 0.000905397 17 8 -0.001176946 0.000445104 -0.000719827 18 1 -0.000864929 0.000076950 0.000209111 19 8 0.008345254 0.004687280 -0.001686925 20 8 -0.006455394 -0.004676230 0.003357917 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345254 RMS 0.001741111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009273790 RMS 0.000975811 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 --- -0.11505 -0.00513 0.00189 0.00192 0.00236 Eigenvalues --- 0.00480 0.00676 0.01299 0.02406 0.02975 Eigenvalues --- 0.03331 0.03453 0.03731 0.04295 0.04439 Eigenvalues --- 0.04525 0.04569 0.04893 0.05747 0.06895 Eigenvalues --- 0.07112 0.10092 0.10329 0.10867 0.11635 Eigenvalues --- 0.12074 0.12263 0.13872 0.14726 0.14863 Eigenvalues --- 0.15203 0.15927 0.16836 0.18439 0.20283 Eigenvalues --- 0.23015 0.23304 0.26123 0.26890 0.28168 Eigenvalues --- 0.28578 0.29763 0.30241 0.32322 0.32839 Eigenvalues --- 0.32986 0.33061 0.33115 0.33317 0.33348 Eigenvalues --- 0.33844 0.33890 0.44873 0.48967 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73948 0.57758 0.17376 0.11727 -0.09696 A33 R10 D25 R6 D26 1 0.07606 -0.07482 -0.06734 -0.06422 -0.06240 RFO step: Lambda0=3.498529595D-05 Lambda=-5.41374421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04209227 RMS(Int)= 0.04836250 Iteration 2 RMS(Cart)= 0.03169344 RMS(Int)= 0.02912189 Iteration 3 RMS(Cart)= 0.03313810 RMS(Int)= 0.00987127 Iteration 4 RMS(Cart)= 0.01609219 RMS(Int)= 0.00079312 Iteration 5 RMS(Cart)= 0.00076693 RMS(Int)= 0.00009903 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00009902 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05763 -0.00002 0.00000 -0.00072 -0.00072 2.05690 R2 2.05898 -0.00001 0.00000 -0.00068 -0.00068 2.05831 R3 2.05799 -0.00001 0.00000 -0.00124 -0.00124 2.05675 R4 2.85362 0.00004 0.00000 -0.00186 -0.00186 2.85176 R5 2.06619 -0.00001 0.00000 -0.00099 -0.00099 2.06520 R6 2.93842 0.00022 0.00000 0.00643 0.00644 2.94486 R7 2.67065 0.00035 0.00000 -0.00414 -0.00415 2.66650 R8 2.50567 0.00096 0.00000 -0.03195 -0.03193 2.47373 R9 2.83495 0.00010 0.00000 0.00382 0.00382 2.83877 R10 2.59346 -0.00184 0.00000 -0.01189 -0.01189 2.58157 R11 2.38248 -0.00074 0.00000 0.03571 0.03571 2.41819 R12 2.06181 -0.00001 0.00000 -0.00091 -0.00091 2.06091 R13 2.06461 0.00000 0.00000 -0.00376 -0.00376 2.06085 R14 2.88138 0.00012 0.00000 -0.00173 -0.00173 2.87965 R15 2.05687 -0.00005 0.00000 -0.00077 -0.00077 2.05610 R16 2.05804 0.00000 0.00000 -0.00104 -0.00104 2.05700 R17 2.06012 -0.00001 0.00000 -0.00089 -0.00089 2.05923 R18 2.62069 0.00109 0.00000 -0.00079 -0.00081 2.61988 R19 1.81706 0.00040 0.00000 0.00064 0.00064 1.81770 R20 2.70107 0.00927 0.00000 0.05337 0.05337 2.75444 A1 1.89909 0.00000 0.00000 -0.00117 -0.00118 1.89792 A2 1.89738 0.00003 0.00000 0.00138 0.00138 1.89876 A3 1.93986 -0.00003 0.00000 -0.00116 -0.00117 1.93869 A4 1.89156 0.00003 0.00000 0.00058 0.00059 1.89215 A5 1.91056 -0.00001 0.00000 -0.00274 -0.00274 1.90782 A6 1.92455 -0.00002 0.00000 0.00312 0.00312 1.92767 A7 1.94839 0.00001 0.00000 -0.00107 -0.00111 1.94729 A8 2.03287 -0.00005 0.00000 -0.00531 -0.00528 2.02759 A9 1.91149 0.00006 0.00000 0.00885 0.00882 1.92031 A10 1.86083 -0.00004 0.00000 -0.00198 -0.00200 1.85883 A11 1.92194 0.00004 0.00000 0.00496 0.00494 1.92688 A12 1.78003 -0.00002 0.00000 -0.00539 -0.00536 1.77466 A13 1.49579 0.00001 0.00000 0.00816 0.00817 1.50396 A14 2.05958 0.00003 0.00000 -0.01354 -0.01362 2.04596 A15 1.97748 -0.00008 0.00000 -0.01948 -0.01954 1.95794 A16 1.89351 -0.00006 0.00000 -0.02395 -0.02418 1.86934 A17 1.87496 0.00006 0.00000 0.03666 0.03684 1.91180 A18 2.06217 0.00003 0.00000 0.01673 0.01649 2.07866 A19 2.34037 0.00014 0.00000 -0.00832 -0.00833 2.33203 A20 1.85523 -0.00006 0.00000 -0.01107 -0.01110 1.84413 A21 1.91644 -0.00014 0.00000 0.00397 0.00391 1.92035 A22 1.97753 0.00018 0.00000 0.00323 0.00316 1.98069 A23 1.86567 0.00005 0.00000 0.00528 0.00533 1.87100 A24 1.92044 -0.00010 0.00000 -0.01087 -0.01090 1.90954 A25 1.92414 0.00007 0.00000 0.00883 0.00880 1.93293 A26 1.94228 0.00006 0.00000 0.00553 0.00553 1.94781 A27 1.92532 0.00001 0.00000 0.00155 0.00155 1.92687 A28 1.93148 -0.00003 0.00000 -0.00247 -0.00246 1.92902 A29 1.88572 -0.00003 0.00000 -0.00329 -0.00329 1.88243 A30 1.89186 -0.00002 0.00000 -0.00183 -0.00183 1.89003 A31 1.88549 0.00000 0.00000 0.00029 0.00029 1.88579 A32 1.82029 -0.00013 0.00000 0.00065 0.00065 1.82094 A33 1.62483 0.00002 0.00000 -0.00245 -0.00251 1.62232 A34 1.92965 0.00173 0.00000 0.02628 0.02628 1.95593 A35 1.73410 0.00113 0.00000 0.01231 0.01231 1.74641 D1 3.10613 0.00005 0.00000 -0.00843 -0.00843 3.09770 D2 -1.03434 -0.00003 0.00000 -0.01625 -0.01624 -1.05059 D3 0.97293 -0.00005 0.00000 -0.02012 -0.02013 0.95280 D4 -1.07874 0.00003 0.00000 -0.01242 -0.01241 -1.09115 D5 1.06397 -0.00006 0.00000 -0.02023 -0.02023 1.04374 D6 3.07125 -0.00008 0.00000 -0.02411 -0.02411 3.04713 D7 1.00073 0.00004 0.00000 -0.01149 -0.01149 0.98923 D8 -3.13975 -0.00004 0.00000 -0.01931 -0.01931 3.12413 D9 -1.13247 -0.00006 0.00000 -0.02319 -0.02319 -1.15567 D10 2.67987 0.00006 0.00000 0.01434 0.01437 2.69424 D11 0.78308 0.00012 0.00000 0.03856 0.03874 0.82181 D12 -1.73344 0.00013 0.00000 0.05674 0.05656 -1.67688 D13 -1.41567 0.00000 0.00000 0.00748 0.00751 -1.40816 D14 2.97073 0.00007 0.00000 0.03170 0.03188 3.00261 D15 0.45421 0.00007 0.00000 0.04988 0.04970 0.50391 D16 0.60000 0.00003 0.00000 0.00991 0.00993 0.60993 D17 -1.29679 0.00009 0.00000 0.03413 0.03430 -1.26249 D18 2.46988 0.00010 0.00000 0.05231 0.05212 2.52200 D19 -2.99134 0.00013 0.00000 -0.00150 -0.00145 -2.99279 D20 1.14291 0.00005 0.00000 -0.00937 -0.00936 1.13355 D21 -0.82759 0.00009 0.00000 -0.00641 -0.00636 -0.83395 D22 -0.29088 -0.00002 0.00000 -0.00869 -0.00857 -0.29945 D23 1.77076 0.00001 0.00000 -0.02249 -0.02241 1.74836 D24 -2.26467 0.00006 0.00000 0.00733 0.00705 -2.25762 D25 0.68123 -0.00003 0.00000 -0.01301 -0.01285 0.66838 D26 -1.33085 0.00002 0.00000 -0.01522 -0.01503 -1.34589 D27 2.79249 -0.00009 0.00000 -0.03209 -0.03191 2.76058 D28 -0.97803 -0.00001 0.00000 -0.00408 -0.00421 -0.98224 D29 -2.99011 0.00003 0.00000 -0.00629 -0.00640 -2.99651 D30 1.13323 -0.00008 0.00000 -0.02316 -0.02328 1.10995 D31 -3.11586 -0.00007 0.00000 -0.04572 -0.04579 3.12153 D32 1.15525 -0.00003 0.00000 -0.04793 -0.04798 1.10727 D33 -1.00460 -0.00014 0.00000 -0.06480 -0.06486 -1.06945 D34 1.90071 0.00030 0.00000 0.11424 0.11437 2.01508 D35 -2.76199 0.00031 0.00000 0.13337 0.13289 -2.62910 D36 -0.61481 0.00031 0.00000 0.14414 0.14449 -0.47033 D37 -0.17688 0.00002 0.00000 0.00578 0.00569 -0.17118 D38 1.09043 0.00001 0.00000 0.01552 0.01553 1.10596 D39 -3.09989 0.00002 0.00000 0.01602 0.01603 -3.08386 D40 -1.01429 0.00002 0.00000 0.01581 0.01582 -0.99847 D41 -3.11870 -0.00003 0.00000 -0.00395 -0.00393 -3.12264 D42 -1.02584 -0.00001 0.00000 -0.00345 -0.00343 -1.02927 D43 1.05976 -0.00002 0.00000 -0.00366 -0.00364 1.05612 D44 -1.06520 0.00001 0.00000 0.00126 0.00123 -1.06396 D45 1.02767 0.00003 0.00000 0.00176 0.00174 1.02940 D46 3.11327 0.00002 0.00000 0.00154 0.00152 3.11479 D47 0.59929 -0.00003 0.00000 0.00356 0.00357 0.60286 D48 2.76549 -0.00090 0.00000 -0.69054 -0.69054 2.07496 Item Value Threshold Converged? Maximum Force 0.009274 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.852775 0.001800 NO RMS Displacement 0.108296 0.001200 NO Predicted change in Energy=-2.553855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530344 -1.450397 1.113308 2 1 0 1.312907 -0.923911 2.040827 3 1 0 0.886962 -2.326950 1.049323 4 1 0 2.565858 -1.784837 1.134473 5 6 0 1.286897 -0.564242 -0.083692 6 1 0 1.544833 -1.070299 -1.017349 7 6 0 -0.165833 -0.027784 -0.257637 8 1 0 0.374138 0.967561 -0.914381 9 6 0 -0.833498 0.553975 0.955797 10 1 0 -0.053654 1.100523 1.487309 11 1 0 -1.173083 -0.245851 1.614787 12 6 0 -1.979080 1.502029 0.622730 13 1 0 -2.787528 0.987831 0.107131 14 1 0 -2.387529 1.938051 1.532633 15 1 0 -1.629751 2.314641 -0.013724 16 8 0 2.020480 0.634223 0.045162 17 8 0 1.564940 1.429003 -0.995441 18 1 0 -2.753603 -1.065231 -0.936001 19 8 0 -0.900191 -0.796399 -1.115659 20 8 0 -2.019307 -1.447636 -0.446312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088466 0.000000 3 H 1.089210 1.770036 0.000000 4 H 1.088388 1.769903 1.766303 0.000000 5 C 1.509089 2.154906 2.133263 2.146979 0.000000 6 H 2.164344 3.070449 2.506611 2.486644 1.092858 7 C 2.603908 2.876222 2.846522 3.533744 1.558355 8 H 3.360782 3.632108 3.869486 4.071503 1.967128 9 C 3.103235 2.822852 3.356852 4.130083 2.612857 10 H 3.025908 2.504437 3.581084 3.913009 2.652653 11 H 3.001821 2.611786 2.982366 4.071715 3.006278 12 C 4.612325 4.328206 4.801798 5.632214 3.928755 13 H 5.059779 4.920113 5.037596 6.115706 4.364205 14 H 5.196840 4.705562 5.398714 6.209225 4.730263 15 H 5.043007 4.834112 5.385934 5.977225 4.098744 16 O 2.393076 2.628901 3.325921 2.708485 1.411051 17 O 3.569168 3.849499 4.329883 3.983357 2.209438 18 H 4.764475 5.041625 4.334416 5.753378 4.159695 19 O 3.362069 3.857132 3.197444 4.248953 2.429446 20 O 3.877169 4.190919 3.384748 4.861720 3.441346 6 7 8 9 10 6 H 0.000000 7 C 2.142517 0.000000 8 H 2.352446 1.309043 0.000000 9 C 3.491136 1.502213 2.264289 0.000000 10 H 3.679802 2.080985 2.443113 1.090585 0.000000 11 H 3.872327 2.137306 3.203583 1.090553 1.755589 12 C 4.660975 2.530462 2.861118 1.523843 2.148480 13 H 4.926429 2.835104 3.322654 2.174097 3.064581 14 H 5.569206 3.464897 3.815303 2.159495 2.480016 15 H 4.747954 2.772996 2.577088 2.161929 2.492241 16 O 2.064114 2.304324 1.934498 2.996813 2.568902 17 O 2.499479 2.379529 1.279652 3.213333 2.981911 18 H 4.299208 2.869325 3.730345 3.144444 4.225239 19 O 2.462281 1.366108 2.185402 2.473639 3.330222 20 O 3.629264 2.342422 3.432323 2.716339 3.754437 11 12 13 14 15 11 H 0.000000 12 C 2.165385 0.000000 13 H 2.530105 1.088040 0.000000 14 H 2.500211 1.088518 1.759254 0.000000 15 H 3.068666 1.089698 1.765071 1.762744 0.000000 16 O 3.665665 4.133177 4.821392 4.831468 4.018889 17 O 4.137051 3.896650 4.511571 4.719354 3.457481 18 H 3.110618 3.101669 2.303115 3.904852 3.679289 19 O 2.798733 3.077137 2.870668 4.086912 3.380102 20 O 2.531504 3.137674 2.613037 3.938870 3.807048 16 17 18 19 20 16 O 0.000000 17 O 1.386379 0.000000 18 H 5.161656 4.987439 0.000000 19 O 3.453188 3.323211 1.881405 0.000000 20 O 4.571167 4.628544 0.961884 1.457586 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 1.515664 -1.472622 1.071182 2 1 0 1.327565 -0.949283 2.006859 3 1 0 0.851979 -2.334286 1.012570 4 1 0 2.543754 -1.829859 1.069828 5 6 0 1.269162 -0.571343 -0.113841 6 1 0 1.498078 -1.075095 -1.056269 7 6 0 -0.174406 -0.001714 -0.255628 8 1 0 0.374849 0.987017 -0.914661 9 6 0 -0.805892 0.584362 0.974975 10 1 0 -0.004213 1.109202 1.495771 11 1 0 -1.150485 -0.213316 1.633967 12 6 0 -1.936372 1.560072 0.671486 13 1 0 -2.765627 1.068066 0.167406 14 1 0 -2.317736 1.997308 1.592495 15 1 0 -1.581330 2.370130 0.034940 16 8 0 2.031353 0.609623 0.010459 17 8 0 1.573799 1.422893 -1.014861 18 1 0 -2.796877 -0.976434 -0.892490 19 8 0 -0.941725 -0.746821 -1.105503 20 8 0 -2.062039 -1.378942 -0.420028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160980 1.2249876 1.0314955 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 513.4276760538 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 = 513.4151876262 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003410 -0.003269 0.003492 Ang= -0.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 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) = -497.808291618 A.U. after 19 cycles NFock= 19 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5057 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7615, after 0.7501 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 0.000131544 0.000400219 0.000141785 2 1 0.000106307 0.000082757 0.000343238 3 1 -0.000064888 -0.000291482 -0.000067069 4 1 0.000328093 -0.000143326 0.000051389 5 6 -0.001660631 -0.000892038 0.000071857 6 1 0.000411277 0.000225001 -0.000310302 7 6 0.003052041 0.000999727 0.004258191 8 1 -0.001846611 -0.001139683 -0.000891644 9 6 0.001316445 0.001008128 -0.000732579 10 1 -0.000092747 -0.000011100 0.000704488 11 1 -0.000448241 -0.000592165 0.000058408 12 6 0.000424325 -0.000001516 0.000057021 13 1 -0.000932860 0.000647963 0.000042542 14 1 -0.000314185 0.000011574 0.000161513 15 1 -0.000146127 0.000195163 -0.000191466 16 8 0.000760351 0.000776531 -0.000170282 17 8 0.002084749 0.000769948 -0.000060907 18 1 -0.000611548 -0.000331519 -0.001001292 19 8 -0.011530215 -0.005277596 0.001679557 20 8 0.009032922 0.003563416 -0.004144449 ------------------------------------------------------------------- Cartesian Forces: Max 0.011530215 RMS 0.002335068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010274982 RMS 0.001251536 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 --- -0.11496 0.00125 0.00191 0.00193 0.00260 Eigenvalues --- 0.00484 0.00714 0.01300 0.02405 0.02983 Eigenvalues --- 0.03332 0.03454 0.03733 0.04295 0.04439 Eigenvalues --- 0.04527 0.04569 0.04898 0.05745 0.06894 Eigenvalues --- 0.07115 0.10099 0.10331 0.10893 0.11633 Eigenvalues --- 0.12084 0.12266 0.13887 0.14825 0.15054 Eigenvalues --- 0.15310 0.15932 0.16828 0.18437 0.20290 Eigenvalues --- 0.23014 0.23739 0.26127 0.26889 0.28169 Eigenvalues --- 0.28583 0.29782 0.30242 0.32322 0.32839 Eigenvalues --- 0.32985 0.33061 0.33115 0.33320 0.33348 Eigenvalues --- 0.33845 0.33891 0.44901 0.48973 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73938 -0.57837 -0.17430 -0.11369 0.09792 A33 R10 D25 R6 D26 1 -0.07747 0.07386 0.06754 0.06510 0.06260 RFO step: Lambda0=4.515413810D-05 Lambda=-1.16316087D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04160241 RMS(Int)= 0.00405329 Iteration 2 RMS(Cart)= 0.00583662 RMS(Int)= 0.00010103 Iteration 3 RMS(Cart)= 0.00010961 RMS(Int)= 0.00002775 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05690 0.00031 0.00000 0.00086 0.00086 2.05776 R2 2.05831 0.00028 0.00000 0.00082 0.00082 2.05912 R3 2.05675 0.00036 0.00000 0.00114 0.00114 2.05789 R4 2.85176 0.00043 0.00000 0.00169 0.00169 2.85346 R5 2.06520 0.00026 0.00000 0.00071 0.00071 2.06592 R6 2.94486 0.00019 0.00000 -0.00525 -0.00523 2.93963 R7 2.66650 0.00110 0.00000 0.00527 0.00526 2.67176 R8 2.47373 0.00019 0.00000 0.02194 0.02194 2.49568 R9 2.83877 0.00065 0.00000 -0.00248 -0.00248 2.83629 R10 2.58157 0.00500 0.00000 0.01347 0.01347 2.59504 R11 2.41819 0.00202 0.00000 -0.01453 -0.01454 2.40365 R12 2.06091 0.00027 0.00000 0.00042 0.00042 2.06133 R13 2.06085 0.00061 0.00000 0.00275 0.00275 2.06360 R14 2.87965 0.00125 0.00000 0.00317 0.00317 2.88282 R15 2.05610 0.00037 0.00000 0.00154 0.00154 2.05764 R16 2.05700 0.00026 0.00000 0.00107 0.00107 2.05807 R17 2.05923 0.00021 0.00000 0.00067 0.00067 2.05990 R18 2.61988 -0.00003 0.00000 0.00398 0.00398 2.62385 R19 1.81770 0.00085 0.00000 0.00101 0.00101 1.81870 R20 2.75444 -0.01027 0.00000 -0.03955 -0.03955 2.71489 A1 1.89792 -0.00001 0.00000 0.00095 0.00095 1.89887 A2 1.89876 -0.00014 0.00000 -0.00104 -0.00104 1.89773 A3 1.93869 0.00021 0.00000 0.00120 0.00119 1.93988 A4 1.89215 -0.00007 0.00000 -0.00088 -0.00088 1.89126 A5 1.90782 0.00000 0.00000 0.00166 0.00166 1.90948 A6 1.92767 0.00001 0.00000 -0.00191 -0.00191 1.92576 A7 1.94729 0.00009 0.00000 0.00124 0.00122 1.94850 A8 2.02759 0.00024 0.00000 0.00428 0.00427 2.03185 A9 1.92031 -0.00027 0.00000 -0.00517 -0.00519 1.91513 A10 1.85883 -0.00003 0.00000 0.00182 0.00181 1.86064 A11 1.92688 -0.00027 0.00000 -0.00561 -0.00563 1.92126 A12 1.77466 0.00023 0.00000 0.00321 0.00324 1.77790 A13 1.50396 0.00004 0.00000 -0.00408 -0.00410 1.49986 A14 2.04596 -0.00019 0.00000 0.00905 0.00902 2.05497 A15 1.95794 -0.00038 0.00000 0.00619 0.00613 1.96407 A16 1.86934 0.00006 0.00000 0.01514 0.01506 1.88440 A17 1.91180 -0.00058 0.00000 -0.02361 -0.02355 1.88825 A18 2.07866 0.00077 0.00000 -0.00569 -0.00573 2.07292 A19 2.33203 -0.00020 0.00000 0.00145 0.00147 2.33351 A20 1.84413 0.00005 0.00000 0.00796 0.00794 1.85207 A21 1.92035 -0.00066 0.00000 -0.00452 -0.00452 1.91583 A22 1.98069 0.00131 0.00000 0.00255 0.00253 1.98322 A23 1.87100 0.00015 0.00000 -0.00175 -0.00174 1.86926 A24 1.90954 -0.00068 0.00000 0.00150 0.00146 1.91100 A25 1.93293 -0.00022 0.00000 -0.00528 -0.00529 1.92764 A26 1.94781 0.00142 0.00000 0.00451 0.00451 1.95231 A27 1.92687 -0.00016 0.00000 -0.00196 -0.00196 1.92491 A28 1.92902 0.00008 0.00000 0.00165 0.00165 1.93067 A29 1.88243 -0.00074 0.00000 -0.00311 -0.00311 1.87932 A30 1.89003 -0.00060 0.00000 -0.00114 -0.00114 1.88889 A31 1.88579 -0.00006 0.00000 -0.00018 -0.00018 1.88560 A32 1.82094 0.00004 0.00000 -0.00119 -0.00121 1.81973 A33 1.62232 -0.00010 0.00000 0.00174 0.00173 1.62405 A34 1.95593 0.00246 0.00000 -0.00249 -0.00249 1.95344 A35 1.74641 0.00002 0.00000 0.00169 0.00169 1.74810 D1 3.09770 -0.00029 0.00000 -0.00467 -0.00468 3.09303 D2 -1.05059 -0.00007 0.00000 0.00217 0.00216 -1.04842 D3 0.95280 0.00019 0.00000 0.00529 0.00530 0.95810 D4 -1.09115 -0.00017 0.00000 -0.00166 -0.00167 -1.09282 D5 1.04374 0.00005 0.00000 0.00517 0.00518 1.04892 D6 3.04713 0.00031 0.00000 0.00830 0.00831 3.05544 D7 0.98923 -0.00025 0.00000 -0.00288 -0.00288 0.98635 D8 3.12413 -0.00003 0.00000 0.00396 0.00396 3.12809 D9 -1.15567 0.00022 0.00000 0.00709 0.00709 -1.14857 D10 2.69424 -0.00001 0.00000 -0.00192 -0.00193 2.69231 D11 0.82181 -0.00008 0.00000 -0.01770 -0.01766 0.80415 D12 -1.67688 -0.00064 0.00000 -0.02868 -0.02872 -1.70561 D13 -1.40816 0.00026 0.00000 0.00420 0.00419 -1.40397 D14 3.00261 0.00019 0.00000 -0.01158 -0.01154 2.99106 D15 0.50391 -0.00038 0.00000 -0.02256 -0.02260 0.48131 D16 0.60993 0.00004 0.00000 0.00004 0.00002 0.60996 D17 -1.26249 -0.00003 0.00000 -0.01574 -0.01571 -1.27820 D18 2.52200 -0.00059 0.00000 -0.02672 -0.02677 2.49523 D19 -2.99279 -0.00043 0.00000 -0.00397 -0.00396 -2.99675 D20 1.13355 -0.00017 0.00000 0.00186 0.00183 1.13538 D21 -0.83395 -0.00014 0.00000 0.00036 0.00035 -0.83361 D22 -0.29945 -0.00014 0.00000 -0.00343 -0.00341 -0.30286 D23 1.74836 -0.00033 0.00000 0.00606 0.00608 1.75444 D24 -2.25762 0.00028 0.00000 -0.00686 -0.00696 -2.26457 D25 0.66838 -0.00034 0.00000 -0.03269 -0.03265 0.63573 D26 -1.34589 -0.00023 0.00000 -0.03273 -0.03267 -1.37856 D27 2.76058 -0.00040 0.00000 -0.02412 -0.02406 2.73652 D28 -0.98224 -0.00035 0.00000 -0.03925 -0.03931 -1.02155 D29 -2.99651 -0.00024 0.00000 -0.03928 -0.03933 -3.03584 D30 1.10995 -0.00041 0.00000 -0.03067 -0.03071 1.07924 D31 3.12153 -0.00020 0.00000 -0.01595 -0.01597 3.10556 D32 1.10727 -0.00008 0.00000 -0.01599 -0.01599 1.09128 D33 -1.06945 -0.00026 0.00000 -0.00738 -0.00738 -1.07683 D34 2.01508 -0.00077 0.00000 -0.04028 -0.04026 1.97481 D35 -2.62910 -0.00112 0.00000 -0.05279 -0.05290 -2.68200 D36 -0.47033 -0.00095 0.00000 -0.05759 -0.05750 -0.52783 D37 -0.17118 0.00009 0.00000 0.00367 0.00365 -0.16754 D38 1.10596 0.00000 0.00000 -0.00032 -0.00032 1.10564 D39 -3.08386 -0.00011 0.00000 -0.00260 -0.00260 -3.08646 D40 -0.99847 -0.00025 0.00000 -0.00303 -0.00303 -1.00150 D41 -3.12264 0.00041 0.00000 0.01229 0.01229 -3.11034 D42 -1.02927 0.00031 0.00000 0.01001 0.01001 -1.01926 D43 1.05612 0.00017 0.00000 0.00959 0.00958 1.06570 D44 -1.06396 0.00005 0.00000 0.00789 0.00790 -1.05607 D45 1.02940 -0.00006 0.00000 0.00562 0.00562 1.03502 D46 3.11479 -0.00019 0.00000 0.00519 0.00519 3.11998 D47 0.60286 -0.00019 0.00000 -0.00361 -0.00361 0.59925 D48 2.07496 0.00157 0.00000 0.22908 0.22908 2.30404 Item Value Threshold Converged? Maximum Force 0.010275 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.326845 0.001800 NO RMS Displacement 0.046159 0.001200 NO Predicted change in Energy=-6.023316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532131 -1.443332 1.116385 2 1 0 1.330870 -0.909077 2.043645 3 1 0 0.887869 -2.320874 1.069843 4 1 0 2.568250 -1.778446 1.123669 5 6 0 1.272683 -0.566200 -0.085021 6 1 0 1.518818 -1.078477 -1.018913 7 6 0 -0.175866 -0.022116 -0.244798 8 1 0 0.372204 0.970671 -0.921645 9 6 0 -0.842363 0.557287 0.968783 10 1 0 -0.059881 1.073551 1.526509 11 1 0 -1.213168 -0.247976 1.606388 12 6 0 -1.964701 1.537103 0.640850 13 1 0 -2.782954 1.053302 0.109805 14 1 0 -2.371605 1.965232 1.555859 15 1 0 -1.592624 2.353967 0.022377 16 8 0 2.021294 0.628083 0.025401 17 8 0 1.558467 1.419568 -1.017301 18 1 0 -2.730415 -1.238190 -1.033415 19 8 0 -0.926569 -0.772133 -1.116406 20 8 0 -1.998138 -1.457646 -0.448731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088920 0.000000 3 H 1.089641 1.771358 0.000000 4 H 1.088990 1.770104 1.766580 0.000000 5 C 1.509984 2.156889 2.135573 2.146851 0.000000 6 H 2.166285 3.072992 2.510885 2.486347 1.093235 7 C 2.605749 2.879918 2.853787 3.533776 1.555587 8 H 3.365473 3.639429 3.881521 4.069837 1.967937 9 C 3.108453 2.833460 3.359721 4.136656 2.616514 10 H 3.006228 2.476375 3.553716 3.899134 2.657356 11 H 3.034081 2.664654 2.999857 4.107856 3.023506 12 C 4.619194 4.337328 4.817175 5.636810 3.928285 13 H 5.085896 4.951184 5.077566 6.138575 4.371377 14 H 5.201019 4.712527 5.406578 6.213218 4.730906 15 H 5.037899 4.824915 5.394828 5.966788 4.092541 16 O 2.391713 2.629231 3.327440 2.701248 1.413833 17 O 3.570645 3.852762 4.335524 3.978782 2.212259 18 H 4.778391 5.105943 4.322948 5.746368 4.168431 19 O 3.388372 3.885963 3.235810 4.271342 2.437801 20 O 3.861682 4.194659 3.373465 4.840171 3.409579 6 7 8 9 10 6 H 0.000000 7 C 2.141753 0.000000 8 H 2.350147 1.320655 0.000000 9 C 3.493112 1.500901 2.284683 0.000000 10 H 3.688182 2.086017 2.488120 1.090810 0.000000 11 H 3.878876 2.133986 3.223268 1.092010 1.755815 12 C 4.661649 2.532876 2.867640 1.525523 2.151188 13 H 4.931909 2.842388 3.320502 2.179396 3.069623 14 H 5.570368 3.466004 3.828272 2.159988 2.477907 15 H 4.748371 2.779272 2.581711 2.164864 2.500236 16 O 2.062867 2.307223 1.932294 3.015876 2.604430 17 O 2.498360 2.383931 1.271959 3.232962 3.034757 18 H 4.252258 2.937086 3.810224 3.285920 4.362237 19 O 2.466428 1.373237 2.182225 2.474360 3.338068 20 O 3.582995 2.328736 3.426207 2.721234 3.750383 11 12 13 14 15 11 H 0.000000 12 C 2.164156 0.000000 13 H 2.529291 1.088857 0.000000 14 H 2.498563 1.089085 1.758379 0.000000 15 H 3.069721 1.090054 1.765293 1.763376 0.000000 16 O 3.705232 4.134398 4.823767 4.840230 4.004883 17 O 4.164902 3.895638 4.500273 4.729098 3.447232 18 H 3.201737 3.330425 2.561376 4.134610 3.913165 19 O 2.787560 3.081921 2.877842 4.089290 3.393075 20 O 2.510576 3.186977 2.689379 3.984213 3.861966 16 17 18 19 20 16 O 0.000000 17 O 1.388482 0.000000 18 H 5.213713 5.045636 0.000000 19 O 3.457488 3.314932 1.864929 0.000000 20 O 4.553120 4.609888 0.962417 1.436656 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 1.521557 -1.452655 1.094838 2 1 0 1.345119 -0.913029 2.024042 3 1 0 0.860395 -2.318102 1.060442 4 1 0 2.551237 -1.807036 1.086333 5 6 0 1.259349 -0.573046 -0.104156 6 1 0 1.480952 -1.091547 -1.040752 7 6 0 -0.181177 -0.002314 -0.242001 8 1 0 0.374421 0.978821 -0.929615 9 6 0 -0.817299 0.591662 0.980801 10 1 0 -0.016527 1.094257 1.524886 11 1 0 -1.192817 -0.205363 1.625954 12 6 0 -1.926277 1.591651 0.668693 13 1 0 -2.761778 1.122231 0.151787 14 1 0 -2.310471 2.028985 1.589150 15 1 0 -1.548966 2.400288 0.042625 16 8 0 2.031752 0.607257 -0.008229 17 8 0 1.567164 1.405320 -1.045116 18 1 0 -2.770208 -1.171944 -0.987220 19 8 0 -0.959546 -0.739792 -1.099933 20 8 0 -2.032905 -1.403954 -0.413807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9916124 1.2262563 1.0332504 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 512.9915737167 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 = 512.9792153478 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005691 -0.000494 -0.000810 Ang= 0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5058 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) = -497.808795381 A.U. after 17 cycles NFock= 17 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5057 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7615, after 0.7501 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 -0.000005723 0.000033578 0.000001629 2 1 -0.000001386 -0.000023850 -0.000017042 3 1 0.000028122 0.000000596 -0.000007640 4 1 -0.000019000 0.000022617 0.000001508 5 6 0.000146218 0.000222468 -0.000040840 6 1 -0.000034462 -0.000051036 0.000035996 7 6 -0.000239631 -0.000365208 -0.000023258 8 1 0.000277847 0.000012902 0.000069579 9 6 -0.000028034 0.000186766 0.000007865 10 1 0.000005067 -0.000012121 -0.000001707 11 1 0.000019051 0.000050638 -0.000092175 12 6 -0.000092484 -0.000105686 -0.000029588 13 1 0.000095269 -0.000360061 -0.000148327 14 1 0.000054010 0.000010820 0.000014620 15 1 0.000019990 -0.000008907 0.000022501 16 8 -0.000126268 -0.000085753 -0.000169103 17 8 -0.000288356 -0.000290925 0.000220994 18 1 0.000050860 0.000017205 0.000101523 19 8 0.000799648 0.000936930 -0.000590501 20 8 -0.000660738 -0.000190974 0.000643967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936930 RMS 0.000245738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132711 RMS 0.000221909 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11507 0.00094 0.00192 0.00194 0.00322 Eigenvalues --- 0.00484 0.00729 0.01299 0.02406 0.02983 Eigenvalues --- 0.03330 0.03480 0.03741 0.04295 0.04439 Eigenvalues --- 0.04532 0.04569 0.04898 0.05748 0.06895 Eigenvalues --- 0.07117 0.10101 0.10332 0.10900 0.11645 Eigenvalues --- 0.12100 0.12266 0.13920 0.14833 0.15080 Eigenvalues --- 0.15411 0.15933 0.16838 0.18453 0.20302 Eigenvalues --- 0.23015 0.23970 0.26128 0.26909 0.28176 Eigenvalues --- 0.28600 0.29814 0.30249 0.32323 0.32839 Eigenvalues --- 0.32986 0.33061 0.33115 0.33325 0.33349 Eigenvalues --- 0.33846 0.33892 0.45008 0.48977 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73974 -0.57826 -0.17420 -0.11250 0.09760 A33 R10 D25 R6 D26 1 -0.07714 0.07390 0.06863 0.06479 0.06373 RFO step: Lambda0=3.639615798D-07 Lambda=-1.14278815D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03347556 RMS(Int)= 0.00137502 Iteration 2 RMS(Cart)= 0.00207246 RMS(Int)= 0.00002451 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00002419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 -0.00003 0.00000 -0.00019 -0.00019 2.05757 R2 2.05912 -0.00001 0.00000 -0.00021 -0.00021 2.05891 R3 2.05789 -0.00003 0.00000 -0.00006 -0.00006 2.05783 R4 2.85346 -0.00003 0.00000 -0.00033 -0.00033 2.85312 R5 2.06592 -0.00001 0.00000 -0.00013 -0.00013 2.06579 R6 2.93963 0.00002 0.00000 0.00115 0.00114 2.94077 R7 2.67176 -0.00027 0.00000 -0.00004 -0.00004 2.67171 R8 2.49568 -0.00016 0.00000 -0.00005 -0.00006 2.49562 R9 2.83629 -0.00031 0.00000 -0.00031 -0.00031 2.83598 R10 2.59504 -0.00062 0.00000 -0.00845 -0.00845 2.58659 R11 2.40365 -0.00034 0.00000 -0.00668 -0.00668 2.39698 R12 2.06133 0.00000 0.00000 0.00014 0.00014 2.06147 R13 2.06360 -0.00010 0.00000 0.00027 0.00027 2.06387 R14 2.88282 -0.00032 0.00000 -0.00202 -0.00202 2.88080 R15 2.05764 0.00016 0.00000 -0.00002 -0.00002 2.05762 R16 2.05807 0.00000 0.00000 -0.00021 -0.00021 2.05786 R17 2.05990 -0.00001 0.00000 0.00008 0.00008 2.05998 R18 2.62385 -0.00023 0.00000 -0.00579 -0.00578 2.61807 R19 1.81870 -0.00009 0.00000 -0.00059 -0.00059 1.81812 R20 2.71489 0.00088 0.00000 0.02449 0.02449 2.73938 A1 1.89887 0.00000 0.00000 0.00007 0.00007 1.89894 A2 1.89773 0.00000 0.00000 -0.00004 -0.00004 1.89769 A3 1.93988 0.00002 0.00000 0.00011 0.00011 1.93999 A4 1.89126 0.00000 0.00000 0.00023 0.00023 1.89150 A5 1.90948 0.00000 0.00000 0.00002 0.00002 1.90950 A6 1.92576 -0.00001 0.00000 -0.00039 -0.00039 1.92537 A7 1.94850 -0.00002 0.00000 0.00041 0.00041 1.94891 A8 2.03185 0.00001 0.00000 0.00091 0.00093 2.03278 A9 1.91513 -0.00002 0.00000 -0.00205 -0.00204 1.91309 A10 1.86064 -0.00001 0.00000 -0.00081 -0.00081 1.85983 A11 1.92126 0.00002 0.00000 0.00125 0.00125 1.92251 A12 1.77790 0.00003 0.00000 0.00038 0.00036 1.77827 A13 1.49986 -0.00011 0.00000 -0.00101 -0.00099 1.49887 A14 2.05497 0.00027 0.00000 0.00275 0.00274 2.05771 A15 1.96407 0.00029 0.00000 0.01361 0.01363 1.97770 A16 1.88440 0.00012 0.00000 0.00707 0.00701 1.89141 A17 1.88825 0.00009 0.00000 -0.01499 -0.01497 1.87328 A18 2.07292 -0.00054 0.00000 -0.00861 -0.00869 2.06423 A19 2.33351 0.00005 0.00000 0.00214 0.00211 2.33561 A20 1.85207 0.00021 0.00000 0.00618 0.00619 1.85826 A21 1.91583 0.00018 0.00000 -0.00322 -0.00327 1.91256 A22 1.98322 -0.00065 0.00000 -0.00692 -0.00695 1.97627 A23 1.86926 -0.00009 0.00000 -0.00137 -0.00136 1.86790 A24 1.91100 0.00034 0.00000 0.01019 0.01020 1.92120 A25 1.92764 0.00005 0.00000 -0.00403 -0.00408 1.92357 A26 1.95231 -0.00051 0.00000 -0.00948 -0.00949 1.94283 A27 1.92491 0.00005 0.00000 0.00160 0.00160 1.92651 A28 1.93067 0.00005 0.00000 0.00158 0.00157 1.93224 A29 1.87932 0.00024 0.00000 0.00477 0.00477 1.88409 A30 1.88889 0.00018 0.00000 0.00155 0.00154 1.89043 A31 1.88560 0.00000 0.00000 0.00037 0.00036 1.88597 A32 1.81973 -0.00007 0.00000 0.00063 0.00064 1.82037 A33 1.62405 0.00009 0.00000 0.00170 0.00170 1.62575 A34 1.95344 -0.00113 0.00000 -0.01748 -0.01748 1.93596 A35 1.74810 0.00003 0.00000 -0.00882 -0.00882 1.73928 D1 3.09303 0.00001 0.00000 0.00779 0.00779 3.10082 D2 -1.04842 -0.00001 0.00000 0.00775 0.00776 -1.04067 D3 0.95810 0.00001 0.00000 0.00735 0.00734 0.96545 D4 -1.09282 0.00002 0.00000 0.00797 0.00797 -1.08485 D5 1.04892 0.00000 0.00000 0.00793 0.00793 1.05685 D6 3.05544 0.00002 0.00000 0.00753 0.00752 3.06296 D7 0.98635 0.00001 0.00000 0.00803 0.00803 0.99438 D8 3.12809 0.00000 0.00000 0.00799 0.00800 3.13608 D9 -1.14857 0.00002 0.00000 0.00759 0.00758 -1.14099 D10 2.69231 0.00001 0.00000 -0.00735 -0.00735 2.68496 D11 0.80415 -0.00010 0.00000 -0.01510 -0.01506 0.78910 D12 -1.70561 0.00007 0.00000 -0.02320 -0.02324 -1.72885 D13 -1.40397 -0.00001 0.00000 -0.00681 -0.00680 -1.41077 D14 2.99106 -0.00012 0.00000 -0.01456 -0.01451 2.97655 D15 0.48131 0.00005 0.00000 -0.02266 -0.02270 0.45861 D16 0.60996 0.00002 0.00000 -0.00557 -0.00557 0.60439 D17 -1.27820 -0.00009 0.00000 -0.01331 -0.01327 -1.29147 D18 2.49523 0.00008 0.00000 -0.02142 -0.02146 2.47377 D19 -2.99675 0.00000 0.00000 0.00373 0.00373 -2.99302 D20 1.13538 0.00002 0.00000 0.00375 0.00375 1.13914 D21 -0.83361 0.00001 0.00000 0.00400 0.00402 -0.82959 D22 -0.30286 0.00000 0.00000 0.00600 0.00601 -0.29684 D23 1.75444 0.00026 0.00000 0.00921 0.00923 1.76367 D24 -2.26457 -0.00027 0.00000 -0.00714 -0.00716 -2.27173 D25 0.63573 0.00006 0.00000 0.04038 0.04040 0.67613 D26 -1.37856 -0.00003 0.00000 0.04026 0.04029 -1.33827 D27 2.73652 0.00025 0.00000 0.05311 0.05312 2.78965 D28 -1.02155 0.00002 0.00000 0.03663 0.03663 -0.98492 D29 -3.03584 -0.00007 0.00000 0.03651 0.03652 -2.99932 D30 1.07924 0.00020 0.00000 0.04937 0.04936 1.12860 D31 3.10556 0.00020 0.00000 0.05743 0.05741 -3.12021 D32 1.09128 0.00011 0.00000 0.05731 0.05730 1.14858 D33 -1.07683 0.00039 0.00000 0.07016 0.07013 -1.00670 D34 1.97481 0.00013 0.00000 -0.07989 -0.07984 1.89498 D35 -2.68200 0.00014 0.00000 -0.08275 -0.08288 -2.76488 D36 -0.52783 -0.00002 0.00000 -0.09270 -0.09263 -0.62046 D37 -0.16754 0.00001 0.00000 -0.00444 -0.00445 -0.17199 D38 1.10564 -0.00014 0.00000 -0.00963 -0.00961 1.09602 D39 -3.08646 -0.00013 0.00000 -0.00876 -0.00875 -3.09521 D40 -1.00150 -0.00006 0.00000 -0.00627 -0.00626 -1.00776 D41 -3.11034 -0.00006 0.00000 0.00078 0.00079 -3.10956 D42 -1.01926 -0.00005 0.00000 0.00166 0.00166 -1.01760 D43 1.06570 0.00002 0.00000 0.00414 0.00414 1.06985 D44 -1.05607 0.00007 0.00000 0.00289 0.00288 -1.05319 D45 1.03502 0.00008 0.00000 0.00376 0.00375 1.03876 D46 3.11998 0.00015 0.00000 0.00625 0.00623 3.12621 D47 0.59925 0.00002 0.00000 -0.00022 -0.00022 0.59903 D48 2.30404 -0.00011 0.00000 0.16607 0.16607 2.47011 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.177313 0.001800 NO RMS Displacement 0.033991 0.001200 NO Predicted change in Energy=-6.137436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513105 -1.452331 1.110955 2 1 0 1.321317 -0.915765 2.038769 3 1 0 0.855111 -2.319478 1.064345 4 1 0 2.543873 -1.803487 1.116759 5 6 0 1.266530 -0.570400 -0.089428 6 1 0 1.495991 -1.088083 -1.024503 7 6 0 -0.170658 0.006371 -0.242876 8 1 0 0.398763 0.990432 -0.914765 9 6 0 -0.829064 0.584516 0.975509 10 1 0 -0.050588 1.115321 1.525282 11 1 0 -1.180889 -0.224036 1.619916 12 6 0 -1.976397 1.532757 0.646224 13 1 0 -2.780193 1.015449 0.124791 14 1 0 -2.388930 1.960231 1.558884 15 1 0 -1.630564 2.351962 0.015657 16 8 0 2.042576 0.606406 0.018909 17 8 0 1.591476 1.410200 -1.015414 18 1 0 -2.701019 -1.332020 -1.047796 19 8 0 -0.944816 -0.696133 -1.126441 20 8 0 -1.971322 -1.447613 -0.431492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088817 0.000000 3 H 1.089528 1.771231 0.000000 4 H 1.088957 1.769971 1.766610 0.000000 5 C 1.509808 2.156733 2.135352 2.146391 0.000000 6 H 2.166368 3.073083 2.508057 2.488948 1.093166 7 C 2.606863 2.877886 2.858427 3.534526 1.556188 8 H 3.363390 3.634289 3.883379 4.066272 1.967333 9 C 3.106903 2.829399 3.358202 4.135120 2.619052 10 H 3.034739 2.504216 3.581982 3.926520 2.680250 11 H 3.004222 2.629631 2.974026 4.076970 3.005275 12 C 4.615556 4.336975 4.799164 5.637798 3.934594 13 H 5.049245 4.920903 5.021946 6.105414 4.351640 14 H 5.203086 4.718853 5.392984 6.220417 4.741668 15 H 5.055194 4.846093 5.394504 5.992170 4.116357 16 O 2.389834 2.630029 3.326231 2.695211 1.413810 17 O 3.566746 3.848523 4.333374 3.972531 2.210389 18 H 4.736404 5.087173 4.252326 5.693546 4.152105 19 O 3.408688 3.898993 3.267190 4.292916 2.445660 20 O 3.810564 4.150485 3.314574 4.786513 3.371972 6 7 8 9 10 6 H 0.000000 7 C 2.141609 0.000000 8 H 2.352907 1.320625 0.000000 9 C 3.493353 1.500738 2.290298 0.000000 10 H 3.707869 2.090590 2.484219 1.090884 0.000000 11 H 3.860726 2.131583 3.224103 1.092152 1.755110 12 C 4.660215 2.526073 2.893473 1.524455 2.157715 13 H 4.902190 2.821895 3.344707 2.171711 3.069543 14 H 5.573034 3.461884 3.851063 2.160116 2.486533 15 H 4.763526 2.774880 2.614884 2.165083 2.510891 16 O 2.063675 2.308025 1.929079 3.026860 2.628591 17 O 2.500123 2.381736 1.268425 3.241071 3.039483 18 H 4.204157 2.973535 3.875580 3.357244 4.431138 19 O 2.474177 1.368766 2.166682 2.464073 3.333563 20 O 3.535983 2.322076 3.434373 2.722858 3.753240 11 12 13 14 15 11 H 0.000000 12 C 2.160377 0.000000 13 H 2.515849 1.088848 0.000000 14 H 2.496820 1.088974 1.761341 0.000000 15 H 3.067836 1.090097 1.766302 1.763554 0.000000 16 O 3.693722 4.171786 4.841243 4.882890 4.066809 17 O 4.159531 3.937738 4.535128 4.772125 3.511633 18 H 3.264216 3.406131 2.625231 4.210830 3.981021 19 O 2.796620 3.028936 2.804230 4.043848 3.326488 20 O 2.515989 3.169244 2.651490 3.968551 3.840941 16 17 18 19 20 16 O 0.000000 17 O 1.385424 0.000000 18 H 5.234219 5.093754 0.000000 19 O 3.454410 3.298749 1.869434 0.000000 20 O 4.531361 4.604519 0.962107 1.449617 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 1.503025 -1.465547 1.086274 2 1 0 1.324640 -0.934002 2.019635 3 1 0 0.836419 -2.326072 1.039307 4 1 0 2.530415 -1.826462 1.080263 5 6 0 1.254150 -0.572556 -0.105427 6 1 0 1.470319 -1.085521 -1.046251 7 6 0 -0.178797 0.018880 -0.241763 8 1 0 0.393944 1.002411 -0.911605 9 6 0 -0.820770 0.594283 0.986649 10 1 0 -0.032402 1.113665 1.533225 11 1 0 -1.174508 -0.215606 1.628323 12 6 0 -1.961921 1.555711 0.674570 13 1 0 -2.775225 1.049856 0.156656 14 1 0 -2.362205 1.980368 1.593974 15 1 0 -1.613950 2.376208 0.046865 16 8 0 2.042296 0.596038 0.004442 17 8 0 1.589652 1.411614 -1.019935 18 1 0 -2.728862 -1.289604 -1.033559 19 8 0 -0.967460 -0.669785 -1.123392 20 8 0 -1.994827 -1.416600 -0.424697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029516 1.2243959 1.0358591 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 513.2299010567 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 = 513.2175764951 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006292 0.003230 -0.001645 Ang= -0.83 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5057 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) = -497.808771089 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 0.000045341 -0.000062010 -0.000012247 2 1 -0.000013749 0.000027449 0.000011443 3 1 -0.000028121 -0.000012544 0.000023885 4 1 0.000026597 -0.000030835 0.000006599 5 6 -0.000100199 -0.000378892 0.000165217 6 1 0.000024272 0.000056365 -0.000026817 7 6 0.000112341 0.000643448 -0.000145124 8 1 -0.000318057 -0.000126204 0.000172106 9 6 -0.000024587 -0.000305830 0.000115186 10 1 0.000011800 0.000123183 -0.000118518 11 1 0.000105433 0.000030843 0.000134371 12 6 0.000024470 0.000067009 -0.000012000 13 1 -0.000044352 0.000299917 0.000109502 14 1 -0.000056553 -0.000016572 0.000000276 15 1 -0.000011807 0.000018708 -0.000012688 16 8 0.000110187 -0.000029129 0.000338845 17 8 0.000406435 0.000563668 -0.000468979 18 1 -0.000026311 0.000285136 -0.000090006 19 8 -0.001955575 -0.001757384 0.001036966 20 8 0.001712434 0.000603673 -0.001228017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955575 RMS 0.000496385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286859 RMS 0.000303523 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 --- -0.11492 0.00123 0.00192 0.00202 0.00286 Eigenvalues --- 0.00487 0.00764 0.01301 0.02408 0.02988 Eigenvalues --- 0.03330 0.03483 0.03740 0.04295 0.04439 Eigenvalues --- 0.04531 0.04569 0.04898 0.05749 0.06895 Eigenvalues --- 0.07116 0.10100 0.10334 0.10898 0.11634 Eigenvalues --- 0.12099 0.12266 0.13913 0.14831 0.15090 Eigenvalues --- 0.15484 0.15929 0.16844 0.18446 0.20307 Eigenvalues --- 0.23021 0.24079 0.26140 0.26897 0.28187 Eigenvalues --- 0.28608 0.29811 0.30242 0.32321 0.32839 Eigenvalues --- 0.32984 0.33062 0.33115 0.33315 0.33349 Eigenvalues --- 0.33848 0.33889 0.44957 0.48968 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73945 0.57820 0.17416 0.11620 -0.09738 A33 R10 D25 R6 D26 1 0.07684 -0.07317 -0.06943 -0.06501 -0.06430 RFO step: Lambda0=1.645499354D-06 Lambda=-1.25677903D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02256488 RMS(Int)= 0.00196668 Iteration 2 RMS(Cart)= 0.00193000 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00003 0.00000 0.00014 0.00014 2.05771 R2 2.05891 0.00003 0.00000 0.00013 0.00013 2.05904 R3 2.05783 0.00003 0.00000 0.00010 0.00010 2.05793 R4 2.85312 0.00008 0.00000 0.00034 0.00034 2.85346 R5 2.06579 0.00000 0.00000 -0.00003 -0.00003 2.06575 R6 2.94077 0.00008 0.00000 -0.00111 -0.00111 2.93966 R7 2.67171 0.00029 0.00000 0.00153 0.00153 2.67324 R8 2.49562 0.00010 0.00000 0.00496 0.00496 2.50058 R9 2.83598 0.00025 0.00000 -0.00012 -0.00012 2.83587 R10 2.58659 0.00078 0.00000 0.00568 0.00568 2.59227 R11 2.39698 0.00050 0.00000 -0.00274 -0.00274 2.39424 R12 2.06147 0.00001 0.00000 0.00020 0.00020 2.06167 R13 2.06387 0.00002 0.00000 0.00001 0.00001 2.06387 R14 2.88080 0.00028 0.00000 0.00077 0.00077 2.88158 R15 2.05762 -0.00016 0.00000 0.00011 0.00011 2.05774 R16 2.05786 0.00001 0.00000 0.00013 0.00013 2.05799 R17 2.05998 0.00002 0.00000 0.00004 0.00004 2.06003 R18 2.61807 0.00046 0.00000 0.00310 0.00310 2.62117 R19 1.81812 0.00011 0.00000 0.00032 0.00032 1.81844 R20 2.73938 -0.00229 0.00000 -0.01690 -0.01690 2.72248 A1 1.89894 -0.00001 0.00000 0.00012 0.00012 1.89907 A2 1.89769 0.00001 0.00000 -0.00002 -0.00002 1.89767 A3 1.93999 -0.00004 0.00000 -0.00002 -0.00002 1.93997 A4 1.89150 -0.00001 0.00000 -0.00014 -0.00014 1.89136 A5 1.90950 0.00002 0.00000 0.00014 0.00014 1.90964 A6 1.92537 0.00003 0.00000 -0.00009 -0.00009 1.92528 A7 1.94891 0.00000 0.00000 0.00004 0.00004 1.94896 A8 2.03278 0.00004 0.00000 0.00017 0.00017 2.03294 A9 1.91309 0.00003 0.00000 -0.00030 -0.00030 1.91279 A10 1.85983 0.00000 0.00000 0.00022 0.00022 1.86005 A11 1.92251 0.00000 0.00000 -0.00069 -0.00069 1.92181 A12 1.77827 -0.00007 0.00000 0.00054 0.00054 1.77881 A13 1.49887 0.00015 0.00000 -0.00091 -0.00091 1.49796 A14 2.05771 -0.00033 0.00000 -0.00117 -0.00117 2.05654 A15 1.97770 -0.00021 0.00000 -0.00324 -0.00324 1.97446 A16 1.89141 -0.00019 0.00000 -0.00091 -0.00091 1.89050 A17 1.87328 -0.00004 0.00000 0.00203 0.00203 1.87531 A18 2.06423 0.00051 0.00000 0.00355 0.00355 2.06778 A19 2.33561 0.00004 0.00000 0.00081 0.00081 2.33643 A20 1.85826 -0.00020 0.00000 -0.00258 -0.00257 1.85569 A21 1.91256 -0.00009 0.00000 0.00172 0.00171 1.91426 A22 1.97627 0.00047 0.00000 0.00352 0.00352 1.97979 A23 1.86790 0.00007 0.00000 0.00001 0.00001 1.86791 A24 1.92120 -0.00027 0.00000 -0.00473 -0.00473 1.91647 A25 1.92357 -0.00001 0.00000 0.00172 0.00171 1.92528 A26 1.94283 0.00039 0.00000 0.00536 0.00536 1.94819 A27 1.92651 -0.00004 0.00000 -0.00062 -0.00062 1.92589 A28 1.93224 -0.00004 0.00000 -0.00014 -0.00014 1.93210 A29 1.88409 -0.00019 0.00000 -0.00302 -0.00302 1.88107 A30 1.89043 -0.00014 0.00000 -0.00159 -0.00160 1.88883 A31 1.88597 0.00000 0.00000 -0.00022 -0.00022 1.88575 A32 1.82037 0.00015 0.00000 -0.00044 -0.00044 1.81993 A33 1.62575 -0.00023 0.00000 -0.00037 -0.00037 1.62538 A34 1.93596 0.00099 0.00000 0.00594 0.00594 1.94191 A35 1.73928 -0.00035 0.00000 0.00729 0.00729 1.74657 D1 3.10082 0.00000 0.00000 -0.00185 -0.00185 3.09897 D2 -1.04067 0.00002 0.00000 -0.00137 -0.00137 -1.04204 D3 0.96545 -0.00002 0.00000 -0.00079 -0.00079 0.96466 D4 -1.08485 -0.00002 0.00000 -0.00161 -0.00161 -1.08646 D5 1.05685 0.00000 0.00000 -0.00114 -0.00114 1.05571 D6 3.06296 -0.00004 0.00000 -0.00056 -0.00056 3.06241 D7 0.99438 0.00000 0.00000 -0.00175 -0.00175 0.99263 D8 3.13608 0.00002 0.00000 -0.00128 -0.00128 3.13480 D9 -1.14099 -0.00003 0.00000 -0.00069 -0.00069 -1.14169 D10 2.68496 -0.00004 0.00000 0.00106 0.00106 2.68602 D11 0.78910 0.00013 0.00000 0.00270 0.00270 0.79179 D12 -1.72885 -0.00003 0.00000 0.00270 0.00270 -1.72615 D13 -1.41077 -0.00002 0.00000 0.00142 0.00142 -1.40935 D14 2.97655 0.00015 0.00000 0.00306 0.00306 2.97961 D15 0.45861 -0.00001 0.00000 0.00306 0.00306 0.46167 D16 0.60439 -0.00005 0.00000 0.00097 0.00097 0.60536 D17 -1.29147 0.00012 0.00000 0.00260 0.00261 -1.28887 D18 2.47377 -0.00004 0.00000 0.00261 0.00261 2.47637 D19 -2.99302 -0.00001 0.00000 -0.00085 -0.00085 -2.99386 D20 1.13914 -0.00002 0.00000 -0.00024 -0.00024 1.13890 D21 -0.82959 0.00001 0.00000 -0.00049 -0.00049 -0.83008 D22 -0.29684 0.00004 0.00000 -0.00200 -0.00200 -0.29884 D23 1.76367 -0.00027 0.00000 -0.00363 -0.00363 1.76005 D24 -2.27173 0.00022 0.00000 0.00157 0.00157 -2.27016 D25 0.67613 0.00002 0.00000 -0.00285 -0.00285 0.67328 D26 -1.33827 0.00009 0.00000 -0.00233 -0.00233 -1.34059 D27 2.78965 -0.00017 0.00000 -0.00836 -0.00836 2.78128 D28 -0.98492 0.00008 0.00000 -0.00081 -0.00081 -0.98573 D29 -2.99932 0.00014 0.00000 -0.00029 -0.00029 -2.99960 D30 1.12860 -0.00012 0.00000 -0.00632 -0.00632 1.12228 D31 -3.12021 -0.00009 0.00000 -0.00539 -0.00539 -3.12561 D32 1.14858 -0.00003 0.00000 -0.00487 -0.00487 1.14370 D33 -1.00670 -0.00028 0.00000 -0.01090 -0.01091 -1.01760 D34 1.89498 -0.00026 0.00000 0.00019 0.00020 1.89517 D35 -2.76488 -0.00018 0.00000 -0.00102 -0.00102 -2.76590 D36 -0.62046 -0.00009 0.00000 0.00203 0.00203 -0.61842 D37 -0.17199 -0.00002 0.00000 0.00181 0.00181 -0.17018 D38 1.09602 0.00014 0.00000 0.00942 0.00942 1.10545 D39 -3.09521 0.00013 0.00000 0.00871 0.00871 -3.08650 D40 -1.00776 0.00008 0.00000 0.00794 0.00794 -0.99982 D41 -3.10956 0.00000 0.00000 0.00518 0.00518 -3.10438 D42 -1.01760 0.00000 0.00000 0.00446 0.00446 -1.01314 D43 1.06985 -0.00005 0.00000 0.00370 0.00370 1.07354 D44 -1.05319 -0.00008 0.00000 0.00335 0.00335 -1.04984 D45 1.03876 -0.00008 0.00000 0.00263 0.00263 1.04140 D46 3.12621 -0.00014 0.00000 0.00187 0.00187 3.12808 D47 0.59903 -0.00001 0.00000 -0.00093 -0.00094 0.59810 D48 2.47011 -0.00036 0.00000 -0.16099 -0.16099 2.30912 Item Value Threshold Converged? Maximum Force 0.002287 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.169172 0.001800 NO RMS Displacement 0.022721 0.001200 NO Predicted change in Energy=-6.372259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516890 -1.451189 1.113318 2 1 0 1.319417 -0.915662 2.040628 3 1 0 0.863600 -2.321849 1.064507 4 1 0 2.549479 -1.797052 1.122351 5 6 0 1.269705 -0.570242 -0.087888 6 1 0 1.506508 -1.085964 -1.022195 7 6 0 -0.169743 -0.002307 -0.247055 8 1 0 0.398567 0.986119 -0.918641 9 6 0 -0.833850 0.574297 0.968889 10 1 0 -0.056873 1.107176 1.518981 11 1 0 -1.185344 -0.233814 1.614034 12 6 0 -1.979360 1.525708 0.640505 13 1 0 -2.789640 1.014580 0.122900 14 1 0 -2.387525 1.956325 1.553731 15 1 0 -1.632358 2.342691 0.007665 16 8 0 2.039282 0.611440 0.024012 17 8 0 1.587554 1.413314 -1.013719 18 1 0 -2.720853 -1.242498 -0.990772 19 8 0 -0.935335 -0.715491 -1.134181 20 8 0 -1.955820 -1.471284 -0.453787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088893 0.000000 3 H 1.089596 1.771424 0.000000 4 H 1.089010 1.770066 1.766620 0.000000 5 C 1.509988 2.156934 2.135664 2.146523 0.000000 6 H 2.166545 3.073254 2.508997 2.488476 1.093149 7 C 2.606646 2.878421 2.858018 3.534197 1.555601 8 H 3.364518 3.636209 3.884814 4.066708 1.967561 9 C 3.106353 2.829339 3.358294 4.134460 2.617573 10 H 3.030928 2.501632 3.579390 3.922362 2.674990 11 H 3.005792 2.630727 2.976582 4.078525 3.006158 12 C 4.616192 4.336192 4.802696 5.637667 3.934461 13 H 5.060350 4.928271 5.036322 6.116401 4.362840 14 H 5.200920 4.714530 5.395546 6.216746 4.738543 15 H 5.053094 4.843839 5.394873 5.988969 4.112941 16 O 2.390381 2.630016 3.327017 2.695827 1.414617 17 O 3.568565 3.850333 4.335271 3.974234 2.211942 18 H 4.735949 5.061619 4.270535 5.705192 4.146285 19 O 3.406745 3.899152 3.263553 4.290179 2.445001 20 O 3.809978 4.154274 3.313276 4.784146 3.368942 6 7 8 9 10 6 H 0.000000 7 C 2.141255 0.000000 8 H 2.351975 1.323250 0.000000 9 C 3.492586 1.500676 2.291553 0.000000 10 H 3.702918 2.088678 2.482757 1.090989 0.000000 11 H 3.862892 2.132766 3.226678 1.092155 1.755203 12 C 4.662261 2.529289 2.894240 1.524864 2.154727 13 H 4.917358 2.834569 3.354143 2.175927 3.070119 14 H 5.572648 3.463759 3.849186 2.160081 2.480766 15 H 4.761173 2.775453 2.612084 2.165360 2.508531 16 O 2.063874 2.308669 1.928970 3.024741 2.621936 17 O 2.500606 2.383244 1.266976 3.240044 3.035199 18 H 4.230375 2.932465 3.834412 3.271359 4.349324 19 O 2.472325 1.371771 2.172839 2.469160 3.336627 20 O 3.529770 2.321789 3.434830 2.732622 3.761153 11 12 13 14 15 11 H 0.000000 12 C 2.161975 0.000000 13 H 2.521058 1.088907 0.000000 14 H 2.499117 1.089042 1.759505 0.000000 15 H 3.068977 1.090119 1.765350 1.763485 0.000000 16 O 3.693350 4.167185 4.846729 4.872922 4.059364 17 O 4.160178 3.933442 4.539903 4.763184 3.503541 18 H 3.187514 3.297550 2.517816 4.100984 3.877535 19 O 2.801285 3.043430 2.830519 4.058611 3.337982 20 O 2.529990 3.190610 2.684650 3.995623 3.855382 16 17 18 19 20 16 O 0.000000 17 O 1.387064 0.000000 18 H 5.208239 5.061248 0.000000 19 O 3.456950 3.303225 1.867184 0.000000 20 O 4.530659 4.603252 0.962275 1.440676 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 1.505467 -1.459037 1.091921 2 1 0 1.325945 -0.924560 2.023475 3 1 0 0.841243 -2.321659 1.048220 4 1 0 2.533873 -1.817224 1.086890 5 6 0 1.253959 -0.570853 -0.103042 6 1 0 1.472956 -1.085971 -1.042015 7 6 0 -0.180450 0.014787 -0.242294 8 1 0 0.391275 0.998792 -0.917464 9 6 0 -0.822463 0.594858 0.983824 10 1 0 -0.032393 1.116432 1.526047 11 1 0 -1.175574 -0.211337 1.630481 12 6 0 -1.960486 1.561052 0.673042 13 1 0 -2.783190 1.061507 0.163794 14 1 0 -2.352100 1.993192 1.592774 15 1 0 -1.611608 2.376127 0.038775 16 8 0 2.038959 0.601150 0.003374 17 8 0 1.584021 1.412115 -1.025855 18 1 0 -2.755261 -1.192177 -0.958492 19 8 0 -0.965479 -0.685991 -1.122292 20 8 0 -1.986416 -1.432020 -0.431875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9951066 1.2262280 1.0358313 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 513.1746706507 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 = 513.1622765645 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001623 -0.000277 -0.000633 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 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) = -497.808834427 A.U. after 16 cycles NFock= 16 Conv=0.10D-07 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 0.000011760 -0.000036166 -0.000036645 2 1 -0.000006119 -0.000003109 -0.000020573 3 1 -0.000005968 0.000023267 0.000018395 4 1 -0.000017869 0.000000933 -0.000001711 5 6 0.000202134 0.000145811 0.000080584 6 1 -0.000018059 0.000018562 0.000009618 7 6 0.000182258 0.000118961 -0.000453871 8 1 -0.000049217 -0.000040799 0.000148513 9 6 -0.000011715 -0.000071191 0.000003191 10 1 0.000004139 -0.000012259 -0.000047228 11 1 0.000052081 0.000017728 -0.000010619 12 6 0.000104413 0.000056144 0.000012724 13 1 -0.000057916 0.000062725 -0.000035011 14 1 -0.000019697 -0.000034564 -0.000031242 15 1 -0.000022863 -0.000034062 0.000003958 16 8 -0.000150444 0.000010494 -0.000076320 17 8 0.000018410 -0.000121174 0.000124916 18 1 -0.000148071 -0.000100261 0.000123668 19 8 0.000589185 0.000427278 0.000141873 20 8 -0.000656441 -0.000428318 0.000045781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656441 RMS 0.000166528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925862 RMS 0.000121001 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11506 0.00125 0.00188 0.00195 0.00232 Eigenvalues --- 0.00486 0.00757 0.01301 0.02408 0.02991 Eigenvalues --- 0.03331 0.03492 0.03743 0.04295 0.04440 Eigenvalues --- 0.04533 0.04569 0.04900 0.05750 0.06895 Eigenvalues --- 0.07118 0.10105 0.10349 0.10909 0.11635 Eigenvalues --- 0.12103 0.12267 0.13920 0.14832 0.15109 Eigenvalues --- 0.15607 0.15934 0.16839 0.18458 0.20310 Eigenvalues --- 0.23016 0.24455 0.26140 0.26910 0.28206 Eigenvalues --- 0.28653 0.29842 0.30260 0.32320 0.32839 Eigenvalues --- 0.32985 0.33062 0.33115 0.33322 0.33349 Eigenvalues --- 0.33849 0.33890 0.45023 0.48969 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73952 -0.57801 -0.17369 -0.11688 0.09732 A33 R10 D25 R6 D26 1 -0.07685 0.07339 0.07011 0.06498 0.06497 RFO step: Lambda0=1.127734466D-08 Lambda=-1.15865144D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00690235 RMS(Int)= 0.00013538 Iteration 2 RMS(Cart)= 0.00013432 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 -0.00002 0.00000 -0.00003 -0.00003 2.05768 R2 2.05904 -0.00002 0.00000 -0.00007 -0.00007 2.05897 R3 2.05793 -0.00002 0.00000 -0.00009 -0.00009 2.05784 R4 2.85346 -0.00002 0.00000 -0.00018 -0.00018 2.85328 R5 2.06575 -0.00002 0.00000 -0.00005 -0.00005 2.06570 R6 2.93966 0.00003 0.00000 0.00024 0.00024 2.93990 R7 2.67324 -0.00013 0.00000 -0.00065 -0.00065 2.67259 R8 2.50058 -0.00016 0.00000 -0.00012 -0.00012 2.50046 R9 2.83587 -0.00011 0.00000 -0.00009 -0.00009 2.83578 R10 2.59227 -0.00003 0.00000 -0.00102 -0.00102 2.59125 R11 2.39424 -0.00003 0.00000 -0.00134 -0.00134 2.39289 R12 2.06167 -0.00003 0.00000 -0.00014 -0.00014 2.06153 R13 2.06387 -0.00004 0.00000 -0.00023 -0.00023 2.06365 R14 2.88158 0.00004 0.00000 0.00002 0.00002 2.88160 R15 2.05774 0.00003 0.00000 0.00031 0.00031 2.05805 R16 2.05799 -0.00003 0.00000 -0.00013 -0.00013 2.05787 R17 2.06003 -0.00003 0.00000 -0.00013 -0.00013 2.05989 R18 2.62117 -0.00015 0.00000 -0.00101 -0.00101 2.62016 R19 1.81844 0.00003 0.00000 0.00008 0.00008 1.81852 R20 2.72248 0.00093 0.00000 0.00446 0.00446 2.72695 A1 1.89907 -0.00001 0.00000 -0.00024 -0.00024 1.89883 A2 1.89767 0.00001 0.00000 0.00014 0.00014 1.89781 A3 1.93997 -0.00002 0.00000 -0.00024 -0.00024 1.93973 A4 1.89136 0.00000 0.00000 0.00016 0.00016 1.89152 A5 1.90964 0.00001 0.00000 -0.00016 -0.00016 1.90948 A6 1.92528 0.00001 0.00000 0.00034 0.00034 1.92562 A7 1.94896 0.00000 0.00000 0.00015 0.00015 1.94911 A8 2.03294 0.00000 0.00000 -0.00050 -0.00050 2.03244 A9 1.91279 0.00001 0.00000 0.00070 0.00070 1.91349 A10 1.86005 -0.00001 0.00000 -0.00003 -0.00003 1.86003 A11 1.92181 0.00002 0.00000 0.00032 0.00032 1.92213 A12 1.77881 -0.00002 0.00000 -0.00069 -0.00069 1.77812 A13 1.49796 0.00000 0.00000 -0.00045 -0.00045 1.49751 A14 2.05654 -0.00004 0.00000 -0.00070 -0.00070 2.05584 A15 1.97446 0.00011 0.00000 0.00180 0.00180 1.97626 A16 1.89050 -0.00005 0.00000 -0.00233 -0.00233 1.88817 A17 1.87531 0.00008 0.00000 0.00208 0.00208 1.87738 A18 2.06778 -0.00008 0.00000 -0.00048 -0.00048 2.06730 A19 2.33643 -0.00001 0.00000 -0.00041 -0.00041 2.33602 A20 1.85569 -0.00001 0.00000 0.00035 0.00035 1.85604 A21 1.91426 -0.00001 0.00000 -0.00017 -0.00017 1.91409 A22 1.97979 -0.00003 0.00000 -0.00062 -0.00062 1.97917 A23 1.86791 -0.00001 0.00000 0.00028 0.00028 1.86819 A24 1.91647 -0.00001 0.00000 -0.00054 -0.00054 1.91593 A25 1.92528 0.00006 0.00000 0.00073 0.00073 1.92601 A26 1.94819 0.00012 0.00000 0.00142 0.00142 1.94960 A27 1.92589 0.00000 0.00000 0.00029 0.00029 1.92618 A28 1.93210 -0.00001 0.00000 -0.00011 -0.00011 1.93199 A29 1.88107 -0.00006 0.00000 -0.00097 -0.00097 1.88009 A30 1.88883 -0.00006 0.00000 -0.00093 -0.00093 1.88790 A31 1.88575 0.00001 0.00000 0.00022 0.00022 1.88597 A32 1.81993 0.00001 0.00000 -0.00022 -0.00022 1.81971 A33 1.62538 0.00003 0.00000 0.00057 0.00057 1.62595 A34 1.94191 0.00055 0.00000 0.00181 0.00181 1.94372 A35 1.74657 0.00039 0.00000 0.00230 0.00230 1.74887 D1 3.09897 0.00002 0.00000 -0.00185 -0.00185 3.09712 D2 -1.04204 0.00000 0.00000 -0.00216 -0.00216 -1.04419 D3 0.96466 -0.00001 0.00000 -0.00284 -0.00284 0.96181 D4 -1.08646 0.00000 0.00000 -0.00240 -0.00240 -1.08887 D5 1.05571 -0.00001 0.00000 -0.00271 -0.00271 1.05300 D6 3.06241 -0.00003 0.00000 -0.00340 -0.00340 3.05901 D7 0.99263 0.00001 0.00000 -0.00210 -0.00210 0.99053 D8 3.13480 0.00000 0.00000 -0.00241 -0.00241 3.13240 D9 -1.14169 -0.00002 0.00000 -0.00309 -0.00309 -1.14478 D10 2.68602 -0.00003 0.00000 0.00199 0.00199 2.68801 D11 0.79179 0.00003 0.00000 0.00494 0.00494 0.79674 D12 -1.72615 0.00007 0.00000 0.00416 0.00416 -1.72198 D13 -1.40935 -0.00004 0.00000 0.00181 0.00181 -1.40754 D14 2.97961 0.00002 0.00000 0.00476 0.00476 2.98437 D15 0.46167 0.00006 0.00000 0.00398 0.00398 0.46565 D16 0.60536 -0.00002 0.00000 0.00186 0.00186 0.60721 D17 -1.28887 0.00004 0.00000 0.00481 0.00481 -1.28406 D18 2.47637 0.00007 0.00000 0.00403 0.00403 2.48040 D19 -2.99386 0.00002 0.00000 -0.00034 -0.00034 -2.99420 D20 1.13890 0.00000 0.00000 -0.00121 -0.00121 1.13769 D21 -0.83008 0.00001 0.00000 -0.00097 -0.00097 -0.83105 D22 -0.29884 0.00005 0.00000 -0.00317 -0.00317 -0.30201 D23 1.76005 -0.00001 0.00000 -0.00428 -0.00428 1.75577 D24 -2.27016 -0.00008 0.00000 -0.00503 -0.00503 -2.27519 D25 0.67328 -0.00003 0.00000 -0.00408 -0.00408 0.66920 D26 -1.34059 -0.00002 0.00000 -0.00450 -0.00450 -1.34510 D27 2.78128 -0.00007 0.00000 -0.00489 -0.00489 2.77640 D28 -0.98573 0.00001 0.00000 -0.00197 -0.00197 -0.98770 D29 -2.99960 0.00003 0.00000 -0.00240 -0.00240 -3.00200 D30 1.12228 -0.00003 0.00000 -0.00278 -0.00278 1.11949 D31 -3.12561 0.00000 0.00000 -0.00245 -0.00245 -3.12806 D32 1.14370 0.00001 0.00000 -0.00288 -0.00288 1.14083 D33 -1.01760 -0.00004 0.00000 -0.00326 -0.00326 -1.02086 D34 1.89517 -0.00005 0.00000 -0.00698 -0.00698 1.88819 D35 -2.76590 0.00002 0.00000 -0.00596 -0.00596 -2.77186 D36 -0.61842 -0.00003 0.00000 -0.00768 -0.00768 -0.62611 D37 -0.17018 -0.00004 0.00000 0.00265 0.00265 -0.16752 D38 1.10545 0.00001 0.00000 -0.00139 -0.00139 1.10406 D39 -3.08650 0.00001 0.00000 -0.00149 -0.00149 -3.08799 D40 -0.99982 0.00001 0.00000 -0.00109 -0.00109 -1.00091 D41 -3.10438 -0.00003 0.00000 -0.00173 -0.00173 -3.10611 D42 -1.01314 -0.00003 0.00000 -0.00183 -0.00183 -1.01497 D43 1.07354 -0.00003 0.00000 -0.00143 -0.00143 1.07211 D44 -1.04984 -0.00001 0.00000 -0.00128 -0.00128 -1.05112 D45 1.04140 0.00000 0.00000 -0.00138 -0.00138 1.04002 D46 3.12808 0.00000 0.00000 -0.00098 -0.00098 3.12710 D47 0.59810 0.00003 0.00000 -0.00021 -0.00021 0.59788 D48 2.30912 -0.00004 0.00000 -0.03720 -0.03720 2.27192 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.047808 0.001800 NO RMS Displacement 0.006943 0.001200 NO Predicted change in Energy=-5.798982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517077 -1.452504 1.111441 2 1 0 1.317878 -0.919261 2.039676 3 1 0 0.864039 -2.323136 1.059666 4 1 0 2.549723 -1.798026 1.121208 5 6 0 1.270932 -0.568760 -0.087802 6 1 0 1.511113 -1.081168 -1.023038 7 6 0 -0.169806 -0.004192 -0.248502 8 1 0 0.397554 0.986133 -0.917963 9 6 0 -0.834831 0.572623 0.966781 10 1 0 -0.058244 1.104308 1.518433 11 1 0 -1.188509 -0.235403 1.610634 12 6 0 -1.977818 1.526379 0.636367 13 1 0 -2.788259 1.018585 0.115398 14 1 0 -2.388304 1.956339 1.548784 15 1 0 -1.627569 2.343493 0.005608 16 8 0 2.036083 0.614899 0.029073 17 8 0 1.584818 1.417116 -1.007881 18 1 0 -2.725969 -1.231038 -0.965473 19 8 0 -0.934728 -0.718063 -1.134818 20 8 0 -1.950880 -1.484026 -0.454306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088875 0.000000 3 H 1.089559 1.771230 0.000000 4 H 1.088962 1.770100 1.766652 0.000000 5 C 1.509892 2.156668 2.135435 2.146649 0.000000 6 H 2.166547 3.073071 2.509750 2.488048 1.093122 7 C 2.606267 2.878595 2.856159 3.534089 1.555727 8 H 3.364337 3.636640 3.883284 4.067135 1.967143 9 C 3.107014 2.830367 3.358602 4.135097 2.617086 10 H 3.030605 2.502046 3.578889 3.922094 2.673173 11 H 3.008443 2.633195 2.979119 4.081141 3.007435 12 C 4.616680 4.337285 4.803551 5.637851 3.932990 13 H 5.063033 4.931374 5.039645 6.118742 4.363254 14 H 5.202258 4.716549 5.397303 6.217893 4.737568 15 H 5.051857 4.843414 5.394125 5.987196 4.109897 16 O 2.390616 2.629066 3.326839 2.697923 1.414271 17 O 3.568029 3.849352 4.334023 3.975072 2.211057 18 H 4.729277 5.047853 4.264039 5.701634 4.145375 19 O 3.405354 3.897708 3.259998 4.289216 2.446114 20 O 3.805166 4.150143 3.304541 4.778731 3.369290 6 7 8 9 10 6 H 0.000000 7 C 2.141325 0.000000 8 H 2.350486 1.323185 0.000000 9 C 3.492543 1.500628 2.289547 0.000000 10 H 3.701116 2.088846 2.481481 1.090916 0.000000 11 H 3.865166 2.132511 3.225144 1.092035 1.755228 12 C 4.661069 2.528745 2.889672 1.524875 2.154286 13 H 4.918292 2.834571 3.349372 2.177065 3.070641 14 H 5.571909 3.463474 3.845406 2.160249 2.481141 15 H 4.757913 2.775116 2.607016 2.165241 2.507390 16 O 2.063776 2.307870 1.928593 3.020469 2.616088 17 O 2.499416 2.382325 1.266264 3.235298 3.029812 18 H 4.240122 2.924580 3.830731 3.250107 4.329017 19 O 2.475173 1.371231 2.174003 2.468313 3.336017 20 O 3.531451 2.324756 3.439739 2.737674 3.764737 11 12 13 14 15 11 H 0.000000 12 C 2.162425 0.000000 13 H 2.523374 1.089072 0.000000 14 H 2.499413 1.088976 1.758960 0.000000 15 H 3.069135 1.090049 1.764833 1.763518 0.000000 16 O 3.690846 4.160650 4.841971 4.866640 4.051041 17 O 4.156775 3.925285 4.532591 4.755312 3.493532 18 H 3.160918 3.275511 2.496591 4.073681 3.863515 19 O 2.799085 3.043461 2.831001 4.057959 3.339720 20 O 2.530662 3.202005 2.699783 4.004975 3.868585 16 17 18 19 20 16 O 0.000000 17 O 1.386530 0.000000 18 H 5.203243 5.059387 0.000000 19 O 3.457911 3.305029 1.870926 0.000000 20 O 4.531558 4.606976 0.962319 1.443038 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 1.503458 -1.462373 1.088613 2 1 0 1.324716 -0.929182 2.021033 3 1 0 0.837314 -2.323384 1.043335 4 1 0 2.531064 -1.822701 1.083161 5 6 0 1.253608 -0.571507 -0.104580 6 1 0 1.473528 -1.084431 -1.044505 7 6 0 -0.180930 0.014162 -0.243795 8 1 0 0.391372 0.998298 -0.918158 9 6 0 -0.820838 0.596719 0.982186 10 1 0 -0.029180 1.115511 1.524616 11 1 0 -1.177229 -0.208125 1.628524 12 6 0 -1.954415 1.567784 0.670292 13 1 0 -2.779154 1.073272 0.159078 14 1 0 -2.346105 2.000783 1.589509 15 1 0 -1.601142 2.381725 0.037120 16 8 0 2.037241 0.600689 0.005148 17 8 0 1.583366 1.412480 -1.023180 18 1 0 -2.764082 -1.173680 -0.929014 19 8 0 -0.968141 -0.685936 -1.121540 20 8 0 -1.985767 -1.439331 -0.429302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9921333 1.2290178 1.0352837 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 513.1849516050 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 = 513.1725370728 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 -0.000258 0.000523 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 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) = -497.808838093 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 0.000005699 -0.000005874 0.000003660 2 1 0.000001642 0.000001688 0.000005449 3 1 -0.000002496 -0.000004671 0.000002091 4 1 0.000007986 -0.000003450 0.000002198 5 6 -0.000028717 -0.000083666 0.000021820 6 1 0.000004668 0.000005289 -0.000006604 7 6 0.000059333 0.000016163 0.000031856 8 1 -0.000065486 -0.000031344 0.000008937 9 6 0.000003888 0.000010452 0.000014024 10 1 0.000002097 0.000005296 -0.000007143 11 1 0.000008748 -0.000006794 0.000018644 12 6 -0.000021446 0.000000512 0.000011324 13 1 0.000002752 -0.000026813 -0.000042530 14 1 -0.000005302 -0.000002708 0.000011812 15 1 -0.000005123 0.000001828 0.000001654 16 8 0.000048550 -0.000033508 0.000086723 17 8 0.000048015 0.000133189 -0.000121164 18 1 -0.000004710 0.000018178 -0.000048925 19 8 -0.000385573 -0.000209756 0.000109727 20 8 0.000325477 0.000215989 -0.000103553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385573 RMS 0.000085583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423640 RMS 0.000049403 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11508 0.00091 0.00159 0.00197 0.00223 Eigenvalues --- 0.00478 0.00766 0.01304 0.02408 0.02994 Eigenvalues --- 0.03334 0.03510 0.03745 0.04295 0.04440 Eigenvalues --- 0.04536 0.04569 0.04903 0.05752 0.06896 Eigenvalues --- 0.07119 0.10117 0.10358 0.10917 0.11643 Eigenvalues --- 0.12108 0.12268 0.13934 0.14834 0.15126 Eigenvalues --- 0.15716 0.15954 0.16856 0.18464 0.20313 Eigenvalues --- 0.23017 0.24750 0.26145 0.26923 0.28216 Eigenvalues --- 0.28701 0.29864 0.30278 0.32321 0.32839 Eigenvalues --- 0.32985 0.33062 0.33115 0.33326 0.33350 Eigenvalues --- 0.33850 0.33891 0.45111 0.48971 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73920 -0.57776 -0.17391 -0.11893 0.09716 A33 R10 D25 R6 D26 1 -0.07688 0.07333 0.06952 0.06499 0.06425 RFO step: Lambda0=3.733433712D-08 Lambda=-1.85975505D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178947 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05768 0.00001 0.00000 0.00002 0.00002 2.05770 R2 2.05897 0.00001 0.00000 0.00003 0.00003 2.05900 R3 2.05784 0.00001 0.00000 0.00002 0.00002 2.05786 R4 2.85328 0.00002 0.00000 0.00007 0.00007 2.85336 R5 2.06570 0.00000 0.00000 0.00002 0.00002 2.06572 R6 2.93990 0.00003 0.00000 -0.00010 -0.00010 2.93979 R7 2.67259 0.00005 0.00000 0.00021 0.00021 2.67279 R8 2.50046 0.00002 0.00000 0.00061 0.00061 2.50107 R9 2.83578 0.00000 0.00000 0.00005 0.00005 2.83583 R10 2.59125 0.00005 0.00000 0.00036 0.00036 2.59162 R11 2.39289 0.00008 0.00000 -0.00022 -0.00022 2.39267 R12 2.06153 0.00000 0.00000 0.00001 0.00001 2.06155 R13 2.06365 0.00001 0.00000 0.00008 0.00008 2.06373 R14 2.88160 0.00001 0.00000 0.00006 0.00006 2.88166 R15 2.05805 0.00003 0.00000 0.00001 0.00001 2.05806 R16 2.05787 0.00001 0.00000 0.00002 0.00002 2.05789 R17 2.05989 0.00000 0.00000 0.00001 0.00001 2.05990 R18 2.62016 0.00012 0.00000 0.00073 0.00073 2.62090 R19 1.81852 0.00004 0.00000 0.00006 0.00006 1.81858 R20 2.72695 -0.00042 0.00000 -0.00186 -0.00186 2.72509 A1 1.89883 0.00000 0.00000 -0.00001 -0.00001 1.89882 A2 1.89781 0.00000 0.00000 0.00001 0.00001 1.89782 A3 1.93973 0.00000 0.00000 -0.00006 -0.00006 1.93968 A4 1.89152 0.00000 0.00000 0.00000 0.00000 1.89152 A5 1.90948 0.00000 0.00000 0.00003 0.00003 1.90951 A6 1.92562 0.00000 0.00000 0.00003 0.00003 1.92565 A7 1.94911 0.00000 0.00000 0.00004 0.00004 1.94915 A8 2.03244 0.00001 0.00000 0.00001 0.00001 2.03245 A9 1.91349 0.00000 0.00000 -0.00004 -0.00004 1.91345 A10 1.86003 0.00000 0.00000 0.00006 0.00006 1.86009 A11 1.92213 0.00000 0.00000 -0.00012 -0.00012 1.92201 A12 1.77812 0.00000 0.00000 0.00004 0.00004 1.77817 A13 1.49751 0.00001 0.00000 -0.00004 -0.00004 1.49747 A14 2.05584 0.00002 0.00000 0.00015 0.00015 2.05598 A15 1.97626 0.00003 0.00000 -0.00005 -0.00005 1.97621 A16 1.88817 0.00001 0.00000 0.00022 0.00022 1.88839 A17 1.87738 0.00000 0.00000 0.00013 0.00013 1.87752 A18 2.06730 -0.00006 0.00000 -0.00027 -0.00027 2.06703 A19 2.33602 0.00003 0.00000 0.00016 0.00016 2.33617 A20 1.85604 0.00002 0.00000 -0.00001 -0.00001 1.85602 A21 1.91409 0.00001 0.00000 -0.00002 -0.00002 1.91407 A22 1.97917 -0.00005 0.00000 -0.00004 -0.00004 1.97913 A23 1.86819 -0.00001 0.00000 -0.00010 -0.00010 1.86809 A24 1.91593 0.00003 0.00000 0.00017 0.00017 1.91610 A25 1.92601 0.00001 0.00000 0.00001 0.00001 1.92602 A26 1.94960 -0.00003 0.00000 -0.00022 -0.00022 1.94938 A27 1.92618 0.00000 0.00000 0.00003 0.00003 1.92621 A28 1.93199 0.00001 0.00000 -0.00002 -0.00002 1.93197 A29 1.88009 0.00002 0.00000 0.00021 0.00021 1.88030 A30 1.88790 0.00000 0.00000 -0.00003 -0.00003 1.88787 A31 1.88597 0.00000 0.00000 0.00005 0.00005 1.88602 A32 1.81971 0.00001 0.00000 -0.00002 -0.00002 1.81969 A33 1.62595 -0.00005 0.00000 -0.00018 -0.00018 1.62577 A34 1.94372 -0.00009 0.00000 -0.00018 -0.00018 1.94354 A35 1.74887 -0.00007 0.00000 -0.00013 -0.00013 1.74873 D1 3.09712 0.00000 0.00000 -0.00116 -0.00116 3.09597 D2 -1.04419 0.00000 0.00000 -0.00103 -0.00103 -1.04523 D3 0.96181 0.00000 0.00000 -0.00100 -0.00100 0.96081 D4 -1.08887 0.00000 0.00000 -0.00119 -0.00119 -1.09005 D5 1.05300 0.00000 0.00000 -0.00106 -0.00106 1.05194 D6 3.05901 0.00000 0.00000 -0.00103 -0.00103 3.05798 D7 0.99053 0.00000 0.00000 -0.00115 -0.00115 0.98938 D8 3.13240 0.00000 0.00000 -0.00102 -0.00102 3.13138 D9 -1.14478 0.00000 0.00000 -0.00099 -0.00099 -1.14577 D10 2.68801 0.00000 0.00000 0.00008 0.00008 2.68809 D11 0.79674 -0.00002 0.00000 -0.00016 -0.00016 0.79658 D12 -1.72198 0.00001 0.00000 0.00021 0.00021 -1.72177 D13 -1.40754 0.00001 0.00000 0.00019 0.00019 -1.40735 D14 2.98437 -0.00002 0.00000 -0.00005 -0.00005 2.98432 D15 0.46565 0.00002 0.00000 0.00032 0.00032 0.46596 D16 0.60721 0.00000 0.00000 0.00010 0.00010 0.60731 D17 -1.28406 -0.00002 0.00000 -0.00015 -0.00015 -1.28420 D18 2.48040 0.00001 0.00000 0.00022 0.00022 2.48063 D19 -2.99420 -0.00001 0.00000 -0.00007 -0.00007 -2.99427 D20 1.13769 -0.00001 0.00000 -0.00001 -0.00001 1.13768 D21 -0.83105 0.00000 0.00000 -0.00005 -0.00005 -0.83110 D22 -0.30201 0.00000 0.00000 -0.00016 -0.00016 -0.30217 D23 1.75577 0.00003 0.00000 0.00000 0.00000 1.75577 D24 -2.27519 -0.00003 0.00000 -0.00010 -0.00010 -2.27529 D25 0.66920 0.00002 0.00000 0.00208 0.00208 0.67128 D26 -1.34510 0.00002 0.00000 0.00222 0.00222 -1.34288 D27 2.77640 0.00004 0.00000 0.00226 0.00226 2.77866 D28 -0.98770 -0.00001 0.00000 0.00195 0.00195 -0.98575 D29 -3.00200 -0.00001 0.00000 0.00209 0.00209 -2.99991 D30 1.11949 0.00001 0.00000 0.00213 0.00213 1.12162 D31 -3.12806 0.00002 0.00000 0.00178 0.00178 -3.12627 D32 1.14083 0.00002 0.00000 0.00192 0.00192 1.14275 D33 -1.02086 0.00004 0.00000 0.00196 0.00196 -1.01890 D34 1.88819 0.00000 0.00000 0.00044 0.00044 1.88864 D35 -2.77186 0.00003 0.00000 0.00044 0.00044 -2.77142 D36 -0.62611 0.00000 0.00000 0.00065 0.00065 -0.62545 D37 -0.16752 0.00000 0.00000 0.00015 0.00015 -0.16737 D38 1.10406 -0.00003 0.00000 -0.00395 -0.00395 1.10011 D39 -3.08799 -0.00002 0.00000 -0.00381 -0.00381 -3.09180 D40 -1.00091 -0.00001 0.00000 -0.00374 -0.00374 -1.00465 D41 -3.10611 -0.00001 0.00000 -0.00387 -0.00387 -3.10998 D42 -1.01497 -0.00001 0.00000 -0.00374 -0.00374 -1.01871 D43 1.07211 0.00000 0.00000 -0.00367 -0.00367 1.06844 D44 -1.05112 -0.00001 0.00000 -0.00389 -0.00389 -1.05501 D45 1.04002 0.00000 0.00000 -0.00376 -0.00376 1.03626 D46 3.12710 0.00001 0.00000 -0.00369 -0.00369 3.12341 D47 0.59788 -0.00001 0.00000 -0.00009 -0.00009 0.59780 D48 2.27192 0.00003 0.00000 0.00672 0.00672 2.27865 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005663 0.001800 NO RMS Displacement 0.001789 0.001200 NO Predicted change in Energy=-9.112102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516759 -1.452786 1.111520 2 1 0 1.319188 -0.918851 2.039718 3 1 0 0.862368 -2.322477 1.060711 4 1 0 2.548908 -1.799844 1.120492 5 6 0 1.270810 -0.569095 -0.087851 6 1 0 1.510464 -1.081776 -1.023081 7 6 0 -0.169550 -0.003619 -0.248215 8 1 0 0.398437 0.986355 -0.918300 9 6 0 -0.834083 0.573751 0.967105 10 1 0 -0.057541 1.106833 1.517485 11 1 0 -1.186186 -0.234032 1.612197 12 6 0 -1.978567 1.525766 0.636691 13 1 0 -2.787052 1.017041 0.113581 14 1 0 -2.391253 1.953342 1.549250 15 1 0 -1.629076 2.344632 0.007778 16 8 0 2.036891 0.614136 0.028580 17 8 0 1.585784 1.416661 -1.008723 18 1 0 -2.725269 -1.232880 -0.968380 19 8 0 -0.935360 -0.717457 -1.134090 20 8 0 -1.951368 -1.481404 -0.453184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088886 0.000000 3 H 1.089575 1.771244 0.000000 4 H 1.088973 1.770123 1.766674 0.000000 5 C 1.509931 2.156669 2.135502 2.146712 0.000000 6 H 2.166613 3.073089 2.510290 2.487749 1.093130 7 C 2.606263 2.878998 2.855739 3.534091 1.555672 8 H 3.364554 3.636959 3.883309 4.067445 1.967258 9 C 3.107116 2.831067 3.357804 4.135470 2.617175 10 H 3.032306 2.504298 3.579810 3.924278 2.674014 11 H 3.006984 2.632233 2.976963 4.079764 3.006536 12 C 4.616767 4.338183 4.802049 5.638420 3.933428 13 H 5.061494 4.931419 5.036636 6.117286 4.361496 14 H 5.202488 4.717778 5.395123 6.218958 4.738512 15 H 5.053208 4.844725 5.394244 5.989188 4.111969 16 O 2.390703 2.628654 3.326934 2.698469 1.414380 17 O 3.568462 3.849504 4.334402 3.975811 2.211434 18 H 4.729604 5.050238 4.263282 5.701034 4.145430 19 O 3.405343 3.898283 3.259611 4.288919 2.446183 20 O 3.804868 4.150610 3.303996 4.778111 3.368709 6 7 8 9 10 6 H 0.000000 7 C 2.141329 0.000000 8 H 2.350479 1.323508 0.000000 9 C 3.492637 1.500654 2.290000 0.000000 10 H 3.701774 2.088862 2.481024 1.090923 0.000000 11 H 3.864620 2.132551 3.225491 1.092078 1.755200 12 C 4.661273 2.528759 2.891213 1.524909 2.154447 13 H 4.915860 2.832659 3.348591 2.176946 3.070707 14 H 5.572453 3.463603 3.847888 2.160311 2.482700 15 H 4.760216 2.776694 2.610239 2.165257 2.506209 16 O 2.063791 2.307947 1.928642 3.020753 2.616531 17 O 2.499614 2.382596 1.266149 3.235761 3.029560 18 H 4.238781 2.925990 3.832108 3.253706 4.332500 19 O 2.475299 1.371424 2.174524 2.468298 3.336083 20 O 3.531114 2.323948 3.439150 2.736642 3.764185 11 12 13 14 15 11 H 0.000000 12 C 2.162491 0.000000 13 H 2.524640 1.089080 0.000000 14 H 2.498151 1.088988 1.759109 0.000000 15 H 3.069172 1.090054 1.764823 1.763564 0.000000 16 O 3.689913 4.162304 4.841486 4.869740 4.053932 17 O 4.156660 3.927326 4.532213 4.759000 3.497103 18 H 3.166363 3.277796 2.497318 4.074560 3.866925 19 O 2.799770 3.042368 2.827354 4.056244 3.340883 20 O 2.531253 3.198694 2.694776 4.000091 3.867158 16 17 18 19 20 16 O 0.000000 17 O 1.386918 0.000000 18 H 5.204187 5.060323 0.000000 19 O 3.458210 3.305502 1.869999 0.000000 20 O 4.530959 4.606392 0.962349 1.442054 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 1.503432 -1.462794 1.088205 2 1 0 1.325728 -0.929603 2.020836 3 1 0 0.836409 -2.323156 1.043144 4 1 0 2.530691 -1.824129 1.082101 5 6 0 1.253750 -0.571369 -0.104654 6 1 0 1.473730 -1.083866 -1.044807 7 6 0 -0.180638 0.014566 -0.243681 8 1 0 0.392022 0.999052 -0.917863 9 6 0 -0.820773 0.596590 0.982467 10 1 0 -0.029611 1.116845 1.524233 11 1 0 -1.175393 -0.208618 1.629398 12 6 0 -1.956248 1.565558 0.670788 13 1 0 -2.778644 1.069998 0.156803 14 1 0 -2.350713 1.995435 1.590298 15 1 0 -1.603868 2.381824 0.040109 16 8 0 2.037672 0.600713 0.005621 17 8 0 1.583912 1.413221 -1.022715 18 1 0 -2.762582 -1.176557 -0.933760 19 8 0 -0.968067 -0.685339 -1.121686 20 8 0 -1.985381 -1.437662 -0.429876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9931126 1.2286101 1.0353055 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 513.1932094382 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 = 513.1807976800 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 0.000089 -0.000107 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 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) = -497.808838912 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 -0.000001789 0.000002851 -0.000000316 2 1 -0.000000875 0.000000101 -0.000001214 3 1 0.000003873 0.000000274 -0.000000848 4 1 -0.000000341 0.000004125 0.000000388 5 6 0.000013407 0.000021914 -0.000005109 6 1 -0.000003830 -0.000003464 0.000001370 7 6 -0.000002481 -0.000003762 -0.000010600 8 1 0.000009642 0.000013186 0.000008255 9 6 -0.000007889 -0.000009080 -0.000002743 10 1 0.000000505 -0.000001908 -0.000000481 11 1 0.000001309 0.000003552 -0.000002318 12 6 0.000002211 -0.000005653 0.000004161 13 1 0.000003295 0.000006986 -0.000001984 14 1 0.000002648 0.000000273 0.000000382 15 1 -0.000002497 -0.000003473 -0.000000965 16 8 -0.000013527 0.000005434 -0.000026625 17 8 -0.000014512 -0.000036940 0.000026113 18 1 0.000000352 -0.000014129 0.000008204 19 8 0.000077156 0.000047799 -0.000028870 20 8 -0.000066658 -0.000028088 0.000033200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077156 RMS 0.000018439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086945 RMS 0.000010473 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11514 0.00090 0.00140 0.00184 0.00203 Eigenvalues --- 0.00486 0.00778 0.01303 0.02407 0.02995 Eigenvalues --- 0.03336 0.03529 0.03749 0.04296 0.04440 Eigenvalues --- 0.04535 0.04570 0.04905 0.05752 0.06897 Eigenvalues --- 0.07119 0.10126 0.10366 0.10926 0.11648 Eigenvalues --- 0.12113 0.12269 0.13946 0.14835 0.15141 Eigenvalues --- 0.15797 0.15993 0.16879 0.18470 0.20315 Eigenvalues --- 0.23022 0.25113 0.26164 0.26946 0.28223 Eigenvalues --- 0.28744 0.29881 0.30316 0.32321 0.32839 Eigenvalues --- 0.32986 0.33062 0.33115 0.33331 0.33350 Eigenvalues --- 0.33850 0.33891 0.45175 0.48973 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73923 -0.57797 -0.17405 -0.11879 0.09714 A33 R10 D25 R6 D27 1 -0.07682 0.07307 0.06800 0.06509 0.06264 RFO step: Lambda0=1.448872702D-09 Lambda=-2.54876292D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191533 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00001034 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 2.05770 0.00000 0.00000 -0.00001 -0.00001 2.05769 R2 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R3 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R4 2.85336 0.00000 0.00000 -0.00002 -0.00002 2.85334 R5 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R6 2.93979 0.00000 0.00000 0.00014 0.00014 2.93994 R7 2.67279 -0.00002 0.00000 -0.00013 -0.00013 2.67266 R8 2.50107 -0.00001 0.00000 -0.00049 -0.00049 2.50057 R9 2.83583 -0.00001 0.00000 0.00001 0.00001 2.83583 R10 2.59162 -0.00002 0.00000 -0.00029 -0.00029 2.59133 R11 2.39267 -0.00002 0.00000 0.00032 0.00032 2.39300 R12 2.06155 0.00000 0.00000 0.00002 0.00002 2.06156 R13 2.06373 0.00000 0.00000 -0.00003 -0.00003 2.06370 R14 2.88166 -0.00001 0.00000 -0.00005 -0.00005 2.88161 R15 2.05806 -0.00001 0.00000 -0.00008 -0.00008 2.05799 R16 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R17 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R18 2.62090 -0.00003 0.00000 -0.00032 -0.00032 2.62058 R19 1.81858 -0.00001 0.00000 -0.00004 -0.00004 1.81853 R20 2.72509 0.00009 0.00000 0.00090 0.00090 2.72599 A1 1.89882 0.00000 0.00000 0.00002 0.00002 1.89884 A2 1.89782 0.00000 0.00000 -0.00003 -0.00003 1.89780 A3 1.93968 0.00000 0.00000 0.00003 0.00003 1.93970 A4 1.89152 0.00000 0.00000 -0.00001 -0.00001 1.89151 A5 1.90951 0.00000 0.00000 0.00003 0.00003 1.90954 A6 1.92565 0.00000 0.00000 -0.00004 -0.00004 1.92561 A7 1.94915 0.00000 0.00000 -0.00002 -0.00002 1.94912 A8 2.03245 0.00000 0.00000 0.00001 0.00001 2.03246 A9 1.91345 0.00000 0.00000 -0.00005 -0.00005 1.91340 A10 1.86009 0.00000 0.00000 -0.00004 -0.00004 1.86005 A11 1.92201 0.00000 0.00000 0.00007 0.00007 1.92208 A12 1.77817 0.00000 0.00000 0.00005 0.00005 1.77821 A13 1.49747 0.00000 0.00000 0.00016 0.00016 1.49763 A14 2.05598 0.00000 0.00000 -0.00007 -0.00007 2.05591 A15 1.97621 0.00000 0.00000 -0.00018 -0.00018 1.97603 A16 1.88839 0.00000 0.00000 0.00001 0.00001 1.88840 A17 1.87752 0.00000 0.00000 0.00001 0.00001 1.87753 A18 2.06703 0.00000 0.00000 0.00012 0.00012 2.06715 A19 2.33617 -0.00001 0.00000 0.00000 0.00000 2.33617 A20 1.85602 0.00000 0.00000 -0.00017 -0.00017 1.85585 A21 1.91407 0.00000 0.00000 0.00013 0.00013 1.91420 A22 1.97913 0.00000 0.00000 0.00005 0.00005 1.97917 A23 1.86809 0.00000 0.00000 -0.00003 -0.00003 1.86806 A24 1.91610 0.00000 0.00000 -0.00012 -0.00012 1.91598 A25 1.92602 0.00000 0.00000 0.00013 0.00013 1.92614 A26 1.94938 0.00001 0.00000 -0.00004 -0.00004 1.94935 A27 1.92621 0.00000 0.00000 -0.00004 -0.00004 1.92617 A28 1.93197 0.00000 0.00000 -0.00009 -0.00009 1.93188 A29 1.88030 0.00000 0.00000 0.00013 0.00013 1.88043 A30 1.88787 -0.00001 0.00000 0.00007 0.00007 1.88794 A31 1.88602 0.00000 0.00000 -0.00002 -0.00002 1.88600 A32 1.81969 0.00000 0.00000 0.00007 0.00007 1.81976 A33 1.62577 0.00001 0.00000 -0.00002 -0.00002 1.62575 A34 1.94354 -0.00001 0.00000 -0.00024 -0.00024 1.94330 A35 1.74873 0.00002 0.00000 -0.00051 -0.00051 1.74822 D1 3.09597 0.00000 0.00000 0.00084 0.00084 3.09681 D2 -1.04523 0.00000 0.00000 0.00077 0.00077 -1.04445 D3 0.96081 0.00000 0.00000 0.00080 0.00080 0.96161 D4 -1.09005 0.00000 0.00000 0.00090 0.00090 -1.08915 D5 1.05194 0.00000 0.00000 0.00083 0.00083 1.05278 D6 3.05798 0.00000 0.00000 0.00086 0.00086 3.05884 D7 0.98938 0.00000 0.00000 0.00089 0.00089 0.99027 D8 3.13138 0.00000 0.00000 0.00082 0.00082 3.13219 D9 -1.14577 0.00000 0.00000 0.00084 0.00084 -1.14493 D10 2.68809 0.00000 0.00000 -0.00061 -0.00061 2.68748 D11 0.79658 0.00000 0.00000 -0.00070 -0.00070 0.79588 D12 -1.72177 0.00000 0.00000 -0.00054 -0.00054 -1.72232 D13 -1.40735 0.00000 0.00000 -0.00067 -0.00067 -1.40802 D14 2.98432 0.00000 0.00000 -0.00076 -0.00076 2.98356 D15 0.46596 0.00000 0.00000 -0.00060 -0.00060 0.46537 D16 0.60731 0.00000 0.00000 -0.00058 -0.00058 0.60673 D17 -1.28420 0.00000 0.00000 -0.00067 -0.00067 -1.28488 D18 2.48063 0.00000 0.00000 -0.00051 -0.00051 2.48011 D19 -2.99427 0.00000 0.00000 0.00021 0.00021 -2.99406 D20 1.13768 0.00000 0.00000 0.00023 0.00023 1.13790 D21 -0.83110 0.00000 0.00000 0.00022 0.00022 -0.83088 D22 -0.30217 0.00000 0.00000 0.00113 0.00113 -0.30103 D23 1.75577 0.00000 0.00000 0.00111 0.00111 1.75688 D24 -2.27529 0.00000 0.00000 0.00127 0.00127 -2.27402 D25 0.67128 0.00000 0.00000 -0.00011 -0.00011 0.67117 D26 -1.34288 0.00000 0.00000 -0.00005 -0.00005 -1.34293 D27 2.77866 -0.00001 0.00000 -0.00035 -0.00035 2.77830 D28 -0.98575 0.00000 0.00000 -0.00028 -0.00028 -0.98603 D29 -2.99991 0.00000 0.00000 -0.00022 -0.00022 -3.00014 D30 1.12162 0.00000 0.00000 -0.00052 -0.00052 1.12110 D31 -3.12627 0.00000 0.00000 -0.00039 -0.00039 -3.12666 D32 1.14275 0.00000 0.00000 -0.00033 -0.00033 1.14242 D33 -1.01890 -0.00001 0.00000 -0.00063 -0.00063 -1.01953 D34 1.88864 0.00000 0.00000 0.00130 0.00130 1.88993 D35 -2.77142 0.00000 0.00000 0.00143 0.00143 -2.77000 D36 -0.62545 0.00000 0.00000 0.00153 0.00153 -0.62392 D37 -0.16737 0.00000 0.00000 -0.00105 -0.00105 -0.16842 D38 1.10011 0.00000 0.00000 -0.00197 -0.00197 1.09814 D39 -3.09180 0.00000 0.00000 -0.00185 -0.00185 -3.09366 D40 -1.00465 0.00000 0.00000 -0.00197 -0.00197 -1.00662 D41 -3.10998 0.00000 0.00000 -0.00224 -0.00224 -3.11222 D42 -1.01871 0.00000 0.00000 -0.00212 -0.00212 -1.02083 D43 1.06844 0.00000 0.00000 -0.00224 -0.00224 1.06621 D44 -1.05501 0.00000 0.00000 -0.00227 -0.00227 -1.05728 D45 1.03626 0.00000 0.00000 -0.00215 -0.00215 1.03411 D46 3.12341 0.00000 0.00000 -0.00226 -0.00226 3.12115 D47 0.59780 0.00000 0.00000 0.00033 0.00033 0.59812 D48 2.27865 0.00001 0.00000 0.01071 0.01071 2.28935 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011087 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-1.267137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516781 -1.452289 1.111772 2 1 0 1.319026 -0.918029 2.039737 3 1 0 0.862772 -2.322284 1.061365 4 1 0 2.549077 -1.798898 1.120879 5 6 0 1.270495 -0.569249 -0.087996 6 1 0 1.509536 -1.082582 -1.023026 7 6 0 -0.169870 -0.003486 -0.248045 8 1 0 0.397837 0.986265 -0.918181 9 6 0 -0.833970 0.573904 0.967509 10 1 0 -0.057023 1.106648 1.517664 11 1 0 -1.186146 -0.233763 1.612677 12 6 0 -1.978037 1.526536 0.637555 13 1 0 -2.785939 1.018752 0.112715 14 1 0 -2.391567 1.952603 1.550437 15 1 0 -1.627745 2.346445 0.010447 16 8 0 2.036931 0.613768 0.027429 17 8 0 1.585507 1.415935 -1.009788 18 1 0 -2.724547 -1.238746 -0.974230 19 8 0 -0.935774 -0.717328 -1.133602 20 8 0 -1.953041 -1.479903 -0.452032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088880 0.000000 3 H 1.089568 1.771246 0.000000 4 H 1.088970 1.770100 1.766663 0.000000 5 C 1.509920 2.156675 2.135509 2.146669 0.000000 6 H 2.166587 3.073091 2.509950 2.487988 1.093130 7 C 2.606323 2.878740 2.856174 3.534138 1.555749 8 H 3.364415 3.636509 3.883460 4.067275 1.967323 9 C 3.106815 2.830359 3.357923 4.135059 2.617186 10 H 3.031462 2.503075 3.579358 3.923186 2.673776 11 H 3.006913 2.631822 2.977236 4.079632 3.006647 12 C 4.616495 4.337353 4.802419 5.637984 3.933408 13 H 5.061378 4.931051 5.037415 6.117020 4.360812 14 H 5.202009 4.716826 5.394866 6.218379 4.738660 15 H 5.052854 4.843373 5.394824 5.988552 4.112268 16 O 2.390595 2.628910 3.326871 2.697940 1.414312 17 O 3.568255 3.849415 4.334316 3.975343 2.211309 18 H 4.731371 5.053449 4.264571 5.702137 4.146565 19 O 3.405421 3.898010 3.260143 4.289133 2.445984 20 O 3.806036 4.151029 3.305871 4.779631 3.369421 6 7 8 9 10 6 H 0.000000 7 C 2.141366 0.000000 8 H 2.350955 1.323247 0.000000 9 C 3.492591 1.500659 2.289807 0.000000 10 H 3.701613 2.088745 2.480873 1.090932 0.000000 11 H 3.864470 2.132634 3.225324 1.092061 1.755177 12 C 4.661350 2.528778 2.890845 1.524882 2.154343 13 H 4.914938 2.831772 3.346675 2.176866 3.070601 14 H 5.572582 3.463634 3.848203 2.160261 2.483307 15 H 4.761178 2.777479 2.610636 2.165166 2.505188 16 O 2.063784 2.307999 1.928616 3.021161 2.616940 17 O 2.499706 2.382510 1.266320 3.236137 3.030111 18 H 4.237243 2.929093 3.834462 3.260420 4.338905 19 O 2.474910 1.371273 2.174202 2.468260 3.335910 20 O 3.531761 2.324030 3.438882 2.735972 3.763619 11 12 13 14 15 11 H 0.000000 12 C 2.162546 0.000000 13 H 2.525473 1.089040 0.000000 14 H 2.497421 1.088988 1.759162 0.000000 15 H 3.069140 1.090054 1.764835 1.763549 0.000000 16 O 3.690467 4.162375 4.840595 4.870691 4.053678 17 O 4.157028 3.927443 4.530707 4.760239 3.497386 18 H 3.173131 3.286627 2.506296 4.082834 3.876359 19 O 2.799744 3.042734 2.826727 4.056098 3.342809 20 O 2.530616 3.197890 2.693684 3.998035 3.867899 16 17 18 19 20 16 O 0.000000 17 O 1.386749 0.000000 18 H 5.206420 5.062130 0.000000 19 O 3.457858 3.304996 1.870023 0.000000 20 O 4.531360 4.606331 0.962325 1.442529 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 1.503498 -1.462279 1.088886 2 1 0 1.325303 -0.928738 2.021216 3 1 0 0.836945 -2.323009 1.044065 4 1 0 2.530945 -1.823079 1.083222 5 6 0 1.253727 -0.571566 -0.104473 6 1 0 1.473397 -1.084723 -1.044338 7 6 0 -0.180668 0.014528 -0.243611 8 1 0 0.391816 0.998817 -0.917718 9 6 0 -0.820762 0.596558 0.982561 10 1 0 -0.029401 1.116558 1.524299 11 1 0 -1.175569 -0.208539 1.629499 12 6 0 -1.955800 1.566027 0.670979 13 1 0 -2.777435 1.071317 0.155047 14 1 0 -2.351423 1.994408 1.590689 15 1 0 -1.602472 2.383324 0.042167 16 8 0 2.037858 0.600372 0.004968 17 8 0 1.583998 1.412447 -1.023438 18 1 0 -2.761435 -1.182833 -0.940431 19 8 0 -0.967879 -0.685481 -1.121493 20 8 0 -1.986557 -1.436477 -0.429258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9932808 1.2283223 1.0353553 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 513.1861003053 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 = 513.1736943129 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000011 0.000069 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 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) = -497.808838839 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 0.000003009 -0.000002870 -0.000001137 2 1 0.000000437 0.000000472 0.000000451 3 1 -0.000000230 -0.000001026 0.000000463 4 1 0.000002558 -0.000000688 -0.000000272 5 6 -0.000003960 -0.000015148 0.000004784 6 1 0.000001024 0.000003948 -0.000002818 7 6 0.000007521 0.000008417 0.000014423 8 1 -0.000021745 -0.000016049 -0.000011737 9 6 0.000012120 0.000014180 0.000003985 10 1 -0.000001577 -0.000007052 0.000009940 11 1 -0.000009084 -0.000005064 -0.000007850 12 6 -0.000002583 0.000004038 0.000001743 13 1 -0.000002521 -0.000012670 -0.000002091 14 1 0.000004339 0.000005638 0.000002770 15 1 -0.000002981 -0.000003770 -0.000006297 16 8 0.000012974 -0.000010214 0.000029724 17 8 0.000011550 0.000043808 -0.000032704 18 1 0.000001028 0.000015421 -0.000004077 19 8 -0.000093160 -0.000062211 0.000034257 20 8 0.000081280 0.000040841 -0.000033556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093160 RMS 0.000022429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107265 RMS 0.000013037 Search for a saddle point. Step number 9 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11509 0.00094 0.00147 0.00204 0.00255 Eigenvalues --- 0.00480 0.00772 0.01298 0.02407 0.02994 Eigenvalues --- 0.03337 0.03541 0.03751 0.04296 0.04440 Eigenvalues --- 0.04536 0.04570 0.04906 0.05752 0.06897 Eigenvalues --- 0.07119 0.10129 0.10373 0.10931 0.11650 Eigenvalues --- 0.12116 0.12269 0.13953 0.14836 0.15146 Eigenvalues --- 0.15829 0.16021 0.16884 0.18474 0.20316 Eigenvalues --- 0.23024 0.25355 0.26185 0.26967 0.28228 Eigenvalues --- 0.28785 0.29894 0.30352 0.32321 0.32839 Eigenvalues --- 0.32987 0.33061 0.33115 0.33335 0.33351 Eigenvalues --- 0.33849 0.33892 0.45224 0.48973 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73905 -0.57831 -0.17452 -0.11983 0.09716 A33 R10 D25 R6 D26 1 -0.07667 0.07254 0.06818 0.06524 0.06276 RFO step: Lambda0=2.273602751D-09 Lambda=-2.60537308D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118202 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R2 2.05899 0.00000 0.00000 0.00001 0.00001 2.05899 R3 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R4 2.85334 0.00001 0.00000 0.00001 0.00001 2.85335 R5 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R6 2.93994 0.00001 0.00000 -0.00009 -0.00009 2.93985 R7 2.67266 0.00002 0.00000 0.00004 0.00004 2.67270 R8 2.50057 0.00001 0.00000 0.00013 0.00013 2.50071 R9 2.83583 0.00000 0.00000 -0.00001 -0.00001 2.83582 R10 2.59133 0.00001 0.00000 0.00019 0.00019 2.59153 R11 2.39300 0.00002 0.00000 -0.00004 -0.00004 2.39296 R12 2.06156 0.00000 0.00000 -0.00002 -0.00002 2.06154 R13 2.06370 0.00000 0.00000 0.00001 0.00001 2.06370 R14 2.88161 0.00000 0.00000 0.00003 0.00003 2.88164 R15 2.05799 0.00001 0.00000 0.00005 0.00005 2.05803 R16 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R17 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R18 2.62058 0.00004 0.00000 0.00020 0.00020 2.62077 R19 1.81853 0.00001 0.00000 0.00002 0.00002 1.81855 R20 2.72599 -0.00011 0.00000 -0.00056 -0.00056 2.72542 A1 1.89884 0.00000 0.00000 -0.00001 -0.00001 1.89883 A2 1.89780 0.00000 0.00000 0.00001 0.00001 1.89780 A3 1.93970 0.00000 0.00000 0.00001 0.00001 1.93971 A4 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A5 1.90954 0.00000 0.00000 -0.00001 -0.00001 1.90953 A6 1.92561 0.00000 0.00000 0.00001 0.00001 1.92562 A7 1.94912 0.00000 0.00000 -0.00001 -0.00001 1.94912 A8 2.03246 0.00000 0.00000 0.00000 0.00000 2.03246 A9 1.91340 0.00000 0.00000 0.00005 0.00005 1.91345 A10 1.86005 0.00000 0.00000 0.00002 0.00002 1.86007 A11 1.92208 0.00000 0.00000 -0.00003 -0.00003 1.92205 A12 1.77821 0.00000 0.00000 -0.00004 -0.00004 1.77818 A13 1.49763 0.00000 0.00000 -0.00004 -0.00004 1.49760 A14 2.05591 0.00001 0.00000 0.00010 0.00010 2.05600 A15 1.97603 0.00001 0.00000 -0.00001 -0.00001 1.97603 A16 1.88840 0.00000 0.00000 -0.00008 -0.00008 1.88832 A17 1.87753 0.00000 0.00000 0.00009 0.00009 1.87762 A18 2.06715 -0.00001 0.00000 -0.00006 -0.00006 2.06709 A19 2.33617 0.00001 0.00000 -0.00004 -0.00004 2.33613 A20 1.85585 0.00001 0.00000 0.00012 0.00012 1.85597 A21 1.91420 0.00000 0.00000 -0.00007 -0.00007 1.91413 A22 1.97917 -0.00002 0.00000 -0.00007 -0.00007 1.97910 A23 1.86806 0.00000 0.00000 0.00005 0.00005 1.86811 A24 1.91598 0.00001 0.00000 0.00009 0.00009 1.91607 A25 1.92614 0.00000 0.00000 -0.00010 -0.00010 1.92604 A26 1.94935 -0.00001 0.00000 -0.00001 -0.00001 1.94933 A27 1.92617 0.00000 0.00000 0.00003 0.00003 1.92620 A28 1.93188 0.00000 0.00000 0.00005 0.00005 1.93192 A29 1.88043 0.00001 0.00000 -0.00003 -0.00003 1.88040 A30 1.88794 0.00000 0.00000 -0.00005 -0.00005 1.88789 A31 1.88600 0.00000 0.00000 0.00001 0.00001 1.88601 A32 1.81976 0.00000 0.00000 -0.00003 -0.00003 1.81973 A33 1.62575 -0.00001 0.00000 0.00000 0.00000 1.62575 A34 1.94330 -0.00002 0.00000 0.00022 0.00022 1.94351 A35 1.74822 -0.00002 0.00000 0.00030 0.00030 1.74853 D1 3.09681 0.00000 0.00000 -0.00007 -0.00007 3.09674 D2 -1.04445 0.00000 0.00000 -0.00004 -0.00004 -1.04450 D3 0.96161 0.00000 0.00000 -0.00006 -0.00006 0.96156 D4 -1.08915 0.00000 0.00000 -0.00008 -0.00008 -1.08923 D5 1.05278 0.00000 0.00000 -0.00006 -0.00006 1.05272 D6 3.05884 0.00000 0.00000 -0.00007 -0.00007 3.05877 D7 0.99027 0.00000 0.00000 -0.00009 -0.00009 0.99018 D8 3.13219 0.00000 0.00000 -0.00006 -0.00006 3.13213 D9 -1.14493 0.00000 0.00000 -0.00008 -0.00008 -1.14500 D10 2.68748 0.00000 0.00000 0.00037 0.00037 2.68785 D11 0.79588 0.00000 0.00000 0.00047 0.00047 0.79635 D12 -1.72232 0.00001 0.00000 0.00045 0.00045 -1.72187 D13 -1.40802 0.00000 0.00000 0.00038 0.00038 -1.40764 D14 2.98356 0.00000 0.00000 0.00048 0.00048 2.98404 D15 0.46537 0.00001 0.00000 0.00046 0.00046 0.46583 D16 0.60673 0.00000 0.00000 0.00034 0.00034 0.60706 D17 -1.28488 0.00000 0.00000 0.00044 0.00044 -1.28444 D18 2.48011 0.00000 0.00000 0.00042 0.00042 2.48053 D19 -2.99406 0.00000 0.00000 -0.00012 -0.00012 -2.99418 D20 1.13790 0.00000 0.00000 -0.00012 -0.00012 1.13778 D21 -0.83088 0.00000 0.00000 -0.00012 -0.00012 -0.83100 D22 -0.30103 0.00000 0.00000 -0.00062 -0.00062 -0.30165 D23 1.75688 0.00000 0.00000 -0.00053 -0.00053 1.75634 D24 -2.27402 -0.00001 0.00000 -0.00060 -0.00060 -2.27462 D25 0.67117 0.00000 0.00000 -0.00063 -0.00063 0.67054 D26 -1.34293 0.00000 0.00000 -0.00072 -0.00072 -1.34366 D27 2.77830 0.00001 0.00000 -0.00049 -0.00049 2.77782 D28 -0.98603 -0.00001 0.00000 -0.00058 -0.00058 -0.98661 D29 -3.00014 -0.00001 0.00000 -0.00067 -0.00067 -3.00081 D30 1.12110 0.00000 0.00000 -0.00044 -0.00044 1.12067 D31 -3.12666 0.00000 0.00000 -0.00059 -0.00059 -3.12725 D32 1.14242 0.00000 0.00000 -0.00068 -0.00068 1.14174 D33 -1.01953 0.00001 0.00000 -0.00045 -0.00045 -1.01997 D34 1.88993 0.00000 0.00000 0.00043 0.00043 1.89036 D35 -2.77000 0.00001 0.00000 0.00042 0.00042 -2.76957 D36 -0.62392 0.00000 0.00000 0.00035 0.00035 -0.62357 D37 -0.16842 0.00000 0.00000 0.00057 0.00057 -0.16785 D38 1.09814 0.00000 0.00000 0.00187 0.00187 1.10000 D39 -3.09366 0.00000 0.00000 0.00184 0.00184 -3.09182 D40 -1.00662 0.00000 0.00000 0.00190 0.00190 -1.00472 D41 -3.11222 0.00000 0.00000 0.00203 0.00203 -3.11019 D42 -1.02083 0.00000 0.00000 0.00200 0.00200 -1.01883 D43 1.06621 0.00001 0.00000 0.00207 0.00207 1.06827 D44 -1.05728 0.00000 0.00000 0.00209 0.00209 -1.05519 D45 1.03411 0.00001 0.00000 0.00206 0.00206 1.03617 D46 3.12115 0.00001 0.00000 0.00212 0.00212 3.12327 D47 0.59812 0.00000 0.00000 -0.00017 -0.00017 0.59795 D48 2.28935 -0.00002 0.00000 -0.00627 -0.00627 2.28309 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007169 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-1.291318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517071 -1.452480 1.111648 2 1 0 1.318960 -0.918602 2.039761 3 1 0 0.863338 -2.322660 1.060810 4 1 0 2.549473 -1.798777 1.120844 5 6 0 1.270738 -0.569110 -0.087873 6 1 0 1.510202 -1.082029 -1.023024 7 6 0 -0.169751 -0.003827 -0.248044 8 1 0 0.397770 0.986143 -0.918152 9 6 0 -0.834210 0.573489 0.967341 10 1 0 -0.057473 1.106034 1.517963 11 1 0 -1.186834 -0.234271 1.612154 12 6 0 -1.978107 1.526217 0.636991 13 1 0 -2.786667 1.018075 0.113461 14 1 0 -2.390763 1.953704 1.549605 15 1 0 -1.627983 2.345114 0.008471 16 8 0 2.036696 0.614189 0.028087 17 8 0 1.585225 1.416466 -1.009163 18 1 0 -2.725211 -1.234953 -0.971362 19 8 0 -0.935426 -0.718031 -1.133666 20 8 0 -1.952746 -1.480392 -0.452565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088883 0.000000 3 H 1.089571 1.771246 0.000000 4 H 1.088972 1.770107 1.766665 0.000000 5 C 1.509926 2.156687 2.135507 2.146682 0.000000 6 H 2.166589 3.073098 2.509973 2.487967 1.093132 7 C 2.606286 2.878737 2.856110 3.534102 1.555702 8 H 3.364492 3.636742 3.883456 4.067322 1.967294 9 C 3.107072 2.830647 3.358286 4.135277 2.617215 10 H 3.031546 2.503196 3.579500 3.923238 2.673754 11 H 3.007597 2.632519 2.978012 4.080325 3.006970 12 C 4.616731 4.337690 4.802842 5.638145 3.933296 13 H 5.061836 4.931279 5.037908 6.117505 4.361447 14 H 5.202409 4.717249 5.395867 6.218591 4.738408 15 H 5.052731 4.843806 5.394647 5.988351 4.111516 16 O 2.390656 2.628959 3.326916 2.698048 1.414331 17 O 3.568380 3.849595 4.334395 3.975487 2.211377 18 H 4.731090 5.051955 4.265035 5.702413 4.146265 19 O 3.405230 3.897835 3.259772 4.288979 2.446021 20 O 3.806202 4.151066 3.306063 4.779849 3.369612 6 7 8 9 10 6 H 0.000000 7 C 2.141345 0.000000 8 H 2.350711 1.323316 0.000000 9 C 3.492644 1.500653 2.289791 0.000000 10 H 3.701600 2.088822 2.481184 1.090921 0.000000 11 H 3.864824 2.132581 3.225342 1.092064 1.755204 12 C 4.661212 2.528729 2.890492 1.524901 2.154414 13 H 4.915803 2.832529 3.347519 2.176891 3.070645 14 H 5.572399 3.463577 3.847326 2.160297 2.482698 15 H 4.759990 2.776646 2.609427 2.165217 2.506070 16 O 2.063780 2.307943 1.928677 3.020920 2.616713 17 O 2.499660 2.382536 1.266298 3.235869 3.030048 18 H 4.238488 2.927326 3.832638 3.256519 4.335180 19 O 2.475042 1.371376 2.174413 2.468298 3.336038 20 O 3.532156 2.324036 3.438822 2.735997 3.763593 11 12 13 14 15 11 H 0.000000 12 C 2.162492 0.000000 13 H 2.524662 1.089064 0.000000 14 H 2.498117 1.088988 1.759162 0.000000 15 H 3.069143 1.090054 1.764824 1.763556 0.000000 16 O 3.690569 4.161875 4.840996 4.869467 4.052945 17 O 4.156988 3.926730 4.531274 4.758614 3.496095 18 H 3.168995 3.281619 2.501350 4.078561 3.870511 19 O 2.799421 3.042870 2.827805 4.056614 3.341702 20 O 2.530317 3.198042 2.694095 3.999194 3.866849 16 17 18 19 20 16 O 0.000000 17 O 1.386854 0.000000 18 H 5.205188 5.060762 0.000000 19 O 3.458033 3.305339 1.869995 0.000000 20 O 4.531439 4.606390 0.962337 1.442232 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 1.503863 -1.462555 1.088342 2 1 0 1.325564 -0.929418 2.020887 3 1 0 0.837490 -2.323412 1.043196 4 1 0 2.531387 -1.823138 1.082518 5 6 0 1.253865 -0.571437 -0.104674 6 1 0 1.473706 -1.084165 -1.044736 7 6 0 -0.180641 0.014313 -0.243587 8 1 0 0.391597 0.998803 -0.917746 9 6 0 -0.820772 0.596277 0.982590 10 1 0 -0.029449 1.115985 1.524643 11 1 0 -1.175958 -0.208901 1.629223 12 6 0 -1.955627 1.565957 0.670908 13 1 0 -2.778066 1.070989 0.156455 14 1 0 -2.350114 1.995740 1.590451 15 1 0 -1.602568 2.382246 0.040639 16 8 0 2.037658 0.600712 0.005186 17 8 0 1.583595 1.412985 -1.023115 18 1 0 -2.762359 -1.178652 -0.936988 19 8 0 -0.967889 -0.685952 -1.121393 20 8 0 -1.986535 -1.436671 -0.429430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9932670 1.2284732 1.0353029 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 513.1909016755 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 = 513.1784927187 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000042 -0.000029 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 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) = -497.808838973 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 0.000000829 0.000000456 -0.000000445 2 1 0.000000534 0.000000814 -0.000000272 3 1 0.000000987 0.000000095 0.000000043 4 1 0.000001054 0.000000936 -0.000000486 5 6 0.000001760 -0.000000788 0.000000884 6 1 -0.000000559 0.000000402 -0.000000574 7 6 -0.000000670 -0.000001206 -0.000000273 8 1 -0.000001207 -0.000000307 -0.000000074 9 6 0.000001142 0.000000284 0.000001395 10 1 0.000000427 0.000000963 -0.000001078 11 1 0.000000836 0.000000095 0.000000092 12 6 -0.000000616 -0.000001201 0.000000411 13 1 -0.000000200 0.000000346 -0.000000041 14 1 -0.000000441 -0.000000612 0.000000626 15 1 -0.000001095 -0.000000509 0.000000131 16 8 0.000000197 0.000000109 0.000001233 17 8 0.000000074 0.000003050 -0.000003335 18 1 0.000000926 -0.000000069 -0.000000025 19 8 -0.000010842 -0.000003986 0.000005105 20 8 0.000006863 0.000001128 -0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010842 RMS 0.000002109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009273 RMS 0.000001247 Search for a saddle point. Step number 10 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 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11516 0.00075 0.00178 0.00194 0.00262 Eigenvalues --- 0.00494 0.00744 0.01295 0.02407 0.02991 Eigenvalues --- 0.03338 0.03554 0.03752 0.04296 0.04439 Eigenvalues --- 0.04538 0.04570 0.04907 0.05754 0.06898 Eigenvalues --- 0.07119 0.10137 0.10375 0.10936 0.11658 Eigenvalues --- 0.12118 0.12270 0.13960 0.14837 0.15155 Eigenvalues --- 0.15860 0.16079 0.16918 0.18477 0.20317 Eigenvalues --- 0.23026 0.25553 0.26218 0.26990 0.28234 Eigenvalues --- 0.28814 0.29906 0.30387 0.32322 0.32839 Eigenvalues --- 0.32989 0.33062 0.33116 0.33338 0.33351 Eigenvalues --- 0.33851 0.33893 0.45260 0.48976 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73908 -0.57854 -0.17457 -0.11931 0.09720 A33 R10 D25 R6 D27 1 -0.07672 0.07233 0.06715 0.06536 0.06158 RFO step: Lambda0=7.326861340D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009020 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 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R2 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R3 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R4 2.85335 0.00000 0.00000 0.00000 0.00000 2.85335 R5 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R6 2.93985 0.00000 0.00000 0.00000 0.00000 2.93985 R7 2.67270 0.00000 0.00000 0.00001 0.00001 2.67271 R8 2.50071 0.00000 0.00000 0.00003 0.00003 2.50074 R9 2.83582 0.00000 0.00000 0.00000 0.00000 2.83582 R10 2.59153 0.00000 0.00000 0.00000 0.00000 2.59152 R11 2.39296 0.00000 0.00000 -0.00003 -0.00003 2.39292 R12 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R13 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R14 2.88164 0.00000 0.00000 0.00000 0.00000 2.88165 R15 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R16 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R17 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R18 2.62077 0.00000 0.00000 0.00001 0.00001 2.62078 R19 1.81855 0.00000 0.00000 0.00000 0.00000 1.81855 R20 2.72542 -0.00001 0.00000 -0.00003 -0.00003 2.72540 A1 1.89883 0.00000 0.00000 0.00000 0.00000 1.89883 A2 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A3 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A4 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A5 1.90953 0.00000 0.00000 0.00000 0.00000 1.90953 A6 1.92562 0.00000 0.00000 0.00000 0.00000 1.92561 A7 1.94912 0.00000 0.00000 0.00000 0.00000 1.94912 A8 2.03246 0.00000 0.00000 0.00000 0.00000 2.03246 A9 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A10 1.86007 0.00000 0.00000 0.00000 0.00000 1.86007 A11 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A12 1.77818 0.00000 0.00000 0.00000 0.00000 1.77817 A13 1.49760 0.00000 0.00000 -0.00001 -0.00001 1.49758 A14 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 A15 1.97603 0.00000 0.00000 0.00004 0.00004 1.97607 A16 1.88832 0.00000 0.00000 -0.00001 -0.00001 1.88831 A17 1.87762 0.00000 0.00000 -0.00002 -0.00002 1.87760 A18 2.06709 0.00000 0.00000 -0.00001 -0.00001 2.06707 A19 2.33613 0.00000 0.00000 0.00001 0.00001 2.33614 A20 1.85597 0.00000 0.00000 0.00001 0.00001 1.85598 A21 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A22 1.97910 0.00000 0.00000 -0.00002 -0.00002 1.97909 A23 1.86811 0.00000 0.00000 0.00001 0.00001 1.86812 A24 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A25 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A26 1.94933 0.00000 0.00000 0.00001 0.00001 1.94934 A27 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A28 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A29 1.88040 0.00000 0.00000 0.00000 0.00000 1.88040 A30 1.88789 0.00000 0.00000 -0.00002 -0.00002 1.88788 A31 1.88601 0.00000 0.00000 0.00000 0.00000 1.88601 A32 1.81973 0.00000 0.00000 0.00000 0.00000 1.81973 A33 1.62575 0.00000 0.00000 0.00000 0.00000 1.62575 A34 1.94351 0.00001 0.00000 -0.00001 -0.00001 1.94350 A35 1.74853 0.00000 0.00000 0.00000 0.00000 1.74853 D1 3.09674 0.00000 0.00000 0.00008 0.00008 3.09682 D2 -1.04450 0.00000 0.00000 0.00009 0.00009 -1.04441 D3 0.96156 0.00000 0.00000 0.00008 0.00008 0.96164 D4 -1.08923 0.00000 0.00000 0.00008 0.00008 -1.08915 D5 1.05272 0.00000 0.00000 0.00009 0.00009 1.05280 D6 3.05877 0.00000 0.00000 0.00008 0.00008 3.05885 D7 0.99018 0.00000 0.00000 0.00008 0.00008 0.99026 D8 3.13213 0.00000 0.00000 0.00009 0.00009 3.13222 D9 -1.14500 0.00000 0.00000 0.00008 0.00008 -1.14492 D10 2.68785 0.00000 0.00000 0.00001 0.00001 2.68786 D11 0.79635 0.00000 0.00000 0.00003 0.00003 0.79637 D12 -1.72187 0.00000 0.00000 -0.00001 -0.00001 -1.72188 D13 -1.40764 0.00000 0.00000 0.00002 0.00002 -1.40763 D14 2.98404 0.00000 0.00000 0.00003 0.00003 2.98407 D15 0.46583 0.00000 0.00000 -0.00001 -0.00001 0.46582 D16 0.60706 0.00000 0.00000 0.00002 0.00002 0.60708 D17 -1.28444 0.00000 0.00000 0.00003 0.00003 -1.28441 D18 2.48053 0.00000 0.00000 -0.00001 -0.00001 2.48052 D19 -2.99418 0.00000 0.00000 -0.00001 -0.00001 -2.99419 D20 1.13778 0.00000 0.00000 -0.00001 -0.00001 1.13777 D21 -0.83100 0.00000 0.00000 -0.00001 -0.00001 -0.83101 D22 -0.30165 0.00000 0.00000 -0.00003 -0.00003 -0.30168 D23 1.75634 0.00000 0.00000 -0.00004 -0.00004 1.75630 D24 -2.27462 0.00000 0.00000 -0.00007 -0.00007 -2.27469 D25 0.67054 0.00000 0.00000 0.00003 0.00003 0.67057 D26 -1.34366 0.00000 0.00000 0.00002 0.00002 -1.34363 D27 2.77782 0.00000 0.00000 0.00004 0.00004 2.77785 D28 -0.98661 0.00000 0.00000 0.00005 0.00005 -0.98656 D29 -3.00081 0.00000 0.00000 0.00004 0.00004 -3.00076 D30 1.12067 0.00000 0.00000 0.00006 0.00006 1.12072 D31 -3.12725 0.00000 0.00000 0.00010 0.00010 -3.12716 D32 1.14174 0.00000 0.00000 0.00009 0.00009 1.14182 D33 -1.01997 0.00000 0.00000 0.00010 0.00010 -1.01988 D34 1.89036 0.00000 0.00000 -0.00026 -0.00026 1.89010 D35 -2.76957 0.00000 0.00000 -0.00027 -0.00027 -2.76984 D36 -0.62357 0.00000 0.00000 -0.00031 -0.00031 -0.62388 D37 -0.16785 0.00000 0.00000 0.00003 0.00003 -0.16782 D38 1.10000 0.00000 0.00000 -0.00018 -0.00018 1.09982 D39 -3.09182 0.00000 0.00000 -0.00017 -0.00017 -3.09199 D40 -1.00472 0.00000 0.00000 -0.00017 -0.00017 -1.00489 D41 -3.11019 0.00000 0.00000 -0.00018 -0.00018 -3.11037 D42 -1.01883 0.00000 0.00000 -0.00017 -0.00017 -1.01900 D43 1.06827 0.00000 0.00000 -0.00016 -0.00016 1.06811 D44 -1.05519 0.00000 0.00000 -0.00017 -0.00017 -1.05536 D45 1.03617 0.00000 0.00000 -0.00016 -0.00016 1.03601 D46 3.12327 0.00000 0.00000 -0.00015 -0.00015 3.12312 D47 0.59795 0.00000 0.00000 -0.00001 -0.00001 0.59795 D48 2.28309 0.00000 0.00000 -0.00013 -0.00013 2.28296 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-9.454917D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5099 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5557 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4143 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3233 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5007 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3714 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2663 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3869 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9623 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4422 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7949 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.736 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1372 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3755 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4078 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3297 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6762 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.4511 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.6326 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5743 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.1254 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.882 -DE/DX = 0.0 ! ! A13 A(5,7,8) 85.8059 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.8003 -DE/DX = 0.0 ! ! A15 A(5,7,19) 113.2179 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.1928 -DE/DX = 0.0 ! ! A17 A(8,7,19) 107.5797 -DE/DX = 0.0 ! ! A18 A(9,7,19) 118.4354 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.8506 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.3392 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.6716 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.3941 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.035 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.7827 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.3542 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.6886 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.363 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.6911 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.7391 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.1684 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.0604 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.2628 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.1487 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.3549 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.1832 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.43 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.8452 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.0931 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -62.4085 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.3163 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.2546 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.7331 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.4579 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.6038 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 154.0024 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 45.6273 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -98.6557 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -80.652 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 170.9728 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 26.6899 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.7821 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -73.5931 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 142.124 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.5539 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 65.19 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -47.6129 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -17.2833 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 100.631 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -130.3262 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 38.419 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -76.9858 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 159.1572 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -56.5288 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -171.9336 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 64.2095 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -179.1785 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 65.4167 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -58.4402 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 108.3097 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -158.6848 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -35.7281 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -9.6169 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 63.0256 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -177.1482 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -57.5662 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.2008 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.3746 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.2075 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.4581 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.3681 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.9501 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.2601 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) 130.8112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517071 -1.452480 1.111648 2 1 0 1.318960 -0.918602 2.039761 3 1 0 0.863338 -2.322660 1.060810 4 1 0 2.549473 -1.798777 1.120844 5 6 0 1.270738 -0.569110 -0.087873 6 1 0 1.510202 -1.082029 -1.023024 7 6 0 -0.169751 -0.003827 -0.248044 8 1 0 0.397770 0.986143 -0.918152 9 6 0 -0.834210 0.573489 0.967341 10 1 0 -0.057473 1.106034 1.517963 11 1 0 -1.186834 -0.234271 1.612154 12 6 0 -1.978107 1.526217 0.636991 13 1 0 -2.786667 1.018075 0.113461 14 1 0 -2.390763 1.953704 1.549605 15 1 0 -1.627983 2.345114 0.008471 16 8 0 2.036696 0.614189 0.028087 17 8 0 1.585225 1.416466 -1.009163 18 1 0 -2.725211 -1.234953 -0.971362 19 8 0 -0.935426 -0.718031 -1.133666 20 8 0 -1.952746 -1.480392 -0.452565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088883 0.000000 3 H 1.089571 1.771246 0.000000 4 H 1.088972 1.770107 1.766665 0.000000 5 C 1.509926 2.156687 2.135507 2.146682 0.000000 6 H 2.166589 3.073098 2.509973 2.487967 1.093132 7 C 2.606286 2.878737 2.856110 3.534102 1.555702 8 H 3.364492 3.636742 3.883456 4.067322 1.967294 9 C 3.107072 2.830647 3.358286 4.135277 2.617215 10 H 3.031546 2.503196 3.579500 3.923238 2.673754 11 H 3.007597 2.632519 2.978012 4.080325 3.006970 12 C 4.616731 4.337690 4.802842 5.638145 3.933296 13 H 5.061836 4.931279 5.037908 6.117505 4.361447 14 H 5.202409 4.717249 5.395867 6.218591 4.738408 15 H 5.052731 4.843806 5.394647 5.988351 4.111516 16 O 2.390656 2.628959 3.326916 2.698048 1.414331 17 O 3.568380 3.849595 4.334395 3.975487 2.211377 18 H 4.731090 5.051955 4.265035 5.702413 4.146265 19 O 3.405230 3.897835 3.259772 4.288979 2.446021 20 O 3.806202 4.151066 3.306063 4.779849 3.369612 6 7 8 9 10 6 H 0.000000 7 C 2.141345 0.000000 8 H 2.350711 1.323316 0.000000 9 C 3.492644 1.500653 2.289791 0.000000 10 H 3.701600 2.088822 2.481184 1.090921 0.000000 11 H 3.864824 2.132581 3.225342 1.092064 1.755204 12 C 4.661212 2.528729 2.890492 1.524901 2.154414 13 H 4.915803 2.832529 3.347519 2.176891 3.070645 14 H 5.572399 3.463577 3.847326 2.160297 2.482698 15 H 4.759990 2.776646 2.609427 2.165217 2.506070 16 O 2.063780 2.307943 1.928677 3.020920 2.616713 17 O 2.499660 2.382536 1.266298 3.235869 3.030048 18 H 4.238488 2.927326 3.832638 3.256519 4.335180 19 O 2.475042 1.371376 2.174413 2.468298 3.336038 20 O 3.532156 2.324036 3.438822 2.735997 3.763593 11 12 13 14 15 11 H 0.000000 12 C 2.162492 0.000000 13 H 2.524662 1.089064 0.000000 14 H 2.498117 1.088988 1.759162 0.000000 15 H 3.069143 1.090054 1.764824 1.763556 0.000000 16 O 3.690569 4.161875 4.840996 4.869467 4.052945 17 O 4.156988 3.926730 4.531274 4.758614 3.496095 18 H 3.168995 3.281619 2.501350 4.078561 3.870511 19 O 2.799421 3.042870 2.827805 4.056614 3.341702 20 O 2.530317 3.198042 2.694095 3.999194 3.866849 16 17 18 19 20 16 O 0.000000 17 O 1.386854 0.000000 18 H 5.205188 5.060762 0.000000 19 O 3.458033 3.305339 1.869995 0.000000 20 O 4.531439 4.606390 0.962337 1.442232 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 1.503863 -1.462555 1.088342 2 1 0 1.325564 -0.929418 2.020887 3 1 0 0.837490 -2.323412 1.043196 4 1 0 2.531387 -1.823138 1.082518 5 6 0 1.253865 -0.571437 -0.104674 6 1 0 1.473706 -1.084165 -1.044736 7 6 0 -0.180641 0.014313 -0.243587 8 1 0 0.391597 0.998803 -0.917746 9 6 0 -0.820772 0.596277 0.982590 10 1 0 -0.029449 1.115985 1.524643 11 1 0 -1.175958 -0.208901 1.629223 12 6 0 -1.955627 1.565957 0.670908 13 1 0 -2.778066 1.070989 0.156455 14 1 0 -2.350114 1.995740 1.590451 15 1 0 -1.602568 2.382246 0.040639 16 8 0 2.037658 0.600712 0.005186 17 8 0 1.583595 1.412985 -1.023115 18 1 0 -2.762359 -1.178652 -0.936988 19 8 0 -0.967889 -0.685952 -1.121393 20 8 0 -1.986535 -1.436671 -0.429430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9932670 1.2284732 1.0353029 ********************************************************************** 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 -- -19.34926 -19.33445 -19.32321 -19.30613 -10.37087 Alpha occ. eigenvalues -- -10.35691 -10.30130 -10.29150 -10.28705 -1.26541 Alpha occ. eigenvalues -- -1.25234 -1.06125 -0.98610 -0.90375 -0.85712 Alpha occ. eigenvalues -- -0.79588 -0.74010 -0.68024 -0.64743 -0.63134 Alpha occ. eigenvalues -- -0.60423 -0.57844 -0.57121 -0.55233 -0.51829 Alpha occ. eigenvalues -- -0.51092 -0.49380 -0.48865 -0.46902 -0.46649 Alpha occ. eigenvalues -- -0.46508 -0.44590 -0.43160 -0.41881 -0.38934 Alpha occ. eigenvalues -- -0.34184 -0.31034 Alpha virt. eigenvalues -- 0.02331 0.03419 0.03660 0.04357 0.05365 Alpha virt. eigenvalues -- 0.05569 0.05807 0.06207 0.06713 0.07602 Alpha virt. eigenvalues -- 0.08181 0.08567 0.09522 0.10524 0.10972 Alpha virt. eigenvalues -- 0.11579 0.11957 0.12134 0.12259 0.13159 Alpha virt. eigenvalues -- 0.13694 0.14122 0.14167 0.14943 0.15211 Alpha virt. eigenvalues -- 0.15587 0.15838 0.16352 0.16777 0.17077 Alpha virt. eigenvalues -- 0.18486 0.19032 0.19500 0.19941 0.20543 Alpha virt. eigenvalues -- 0.21122 0.21486 0.22299 0.22553 0.23216 Alpha virt. eigenvalues -- 0.23864 0.24300 0.24733 0.24934 0.25484 Alpha virt. eigenvalues -- 0.26202 0.26311 0.27157 0.27382 0.27909 Alpha virt. eigenvalues -- 0.28405 0.28667 0.29306 0.30096 0.30963 Alpha virt. eigenvalues -- 0.31227 0.32457 0.32748 0.32876 0.33372 Alpha virt. eigenvalues -- 0.34073 0.34178 0.35073 0.35207 0.35788 Alpha virt. eigenvalues -- 0.36113 0.36759 0.36933 0.37533 0.38037 Alpha virt. eigenvalues -- 0.38627 0.39104 0.39495 0.39857 0.39986 Alpha virt. eigenvalues -- 0.40465 0.40814 0.41168 0.42216 0.42406 Alpha virt. eigenvalues -- 0.42966 0.43384 0.44304 0.44852 0.45081 Alpha virt. eigenvalues -- 0.45361 0.45758 0.46458 0.46931 0.47553 Alpha virt. eigenvalues -- 0.48192 0.48498 0.48781 0.49252 0.50112 Alpha virt. eigenvalues -- 0.50598 0.51127 0.52022 0.52271 0.52743 Alpha virt. eigenvalues -- 0.53653 0.53729 0.54388 0.55183 0.55800 Alpha virt. eigenvalues -- 0.55951 0.57288 0.57339 0.58113 0.58907 Alpha virt. eigenvalues -- 0.59286 0.60005 0.60553 0.60611 0.61606 Alpha virt. eigenvalues -- 0.62987 0.63338 0.63723 0.63989 0.65177 Alpha virt. eigenvalues -- 0.65810 0.67462 0.68347 0.69361 0.69755 Alpha virt. eigenvalues -- 0.70350 0.70958 0.71909 0.72383 0.73473 Alpha virt. eigenvalues -- 0.73931 0.74248 0.75267 0.76352 0.76521 Alpha virt. eigenvalues -- 0.77554 0.77920 0.78631 0.80047 0.80465 Alpha virt. eigenvalues -- 0.81209 0.81668 0.81792 0.82020 0.82764 Alpha virt. eigenvalues -- 0.83735 0.84361 0.85019 0.85524 0.86526 Alpha virt. eigenvalues -- 0.86664 0.87466 0.87827 0.88081 0.89910 Alpha virt. eigenvalues -- 0.90546 0.91307 0.91425 0.92037 0.92255 Alpha virt. eigenvalues -- 0.92963 0.93165 0.93685 0.94906 0.95231 Alpha virt. eigenvalues -- 0.95859 0.96513 0.97261 0.97642 0.98688 Alpha virt. eigenvalues -- 0.99333 1.00130 1.00396 1.01163 1.02403 Alpha virt. eigenvalues -- 1.02866 1.03047 1.04328 1.04854 1.05607 Alpha virt. eigenvalues -- 1.06142 1.07095 1.07504 1.07835 1.09128 Alpha virt. eigenvalues -- 1.09761 1.10670 1.11010 1.11721 1.12261 Alpha virt. eigenvalues -- 1.12862 1.13399 1.14568 1.15155 1.15668 Alpha virt. eigenvalues -- 1.16012 1.16495 1.17122 1.17603 1.18861 Alpha virt. eigenvalues -- 1.19812 1.20236 1.20653 1.21491 1.23360 Alpha virt. eigenvalues -- 1.24785 1.25040 1.25732 1.26302 1.27167 Alpha virt. eigenvalues -- 1.27909 1.28641 1.30010 1.30462 1.31177 Alpha virt. eigenvalues -- 1.31416 1.32467 1.32674 1.34397 1.34987 Alpha virt. eigenvalues -- 1.35565 1.35854 1.36500 1.37479 1.37839 Alpha virt. eigenvalues -- 1.39292 1.40454 1.41361 1.42205 1.43420 Alpha virt. eigenvalues -- 1.44923 1.45488 1.45664 1.46397 1.47464 Alpha virt. eigenvalues -- 1.48714 1.49113 1.49938 1.50605 1.50877 Alpha virt. eigenvalues -- 1.51826 1.52744 1.53301 1.54594 1.54957 Alpha virt. eigenvalues -- 1.55924 1.56340 1.56926 1.57348 1.58317 Alpha virt. eigenvalues -- 1.59206 1.59464 1.60267 1.60821 1.61281 Alpha virt. eigenvalues -- 1.61873 1.62024 1.63226 1.63787 1.64972 Alpha virt. eigenvalues -- 1.65886 1.66263 1.66921 1.68414 1.69253 Alpha virt. eigenvalues -- 1.70091 1.70583 1.70925 1.71931 1.72193 Alpha virt. eigenvalues -- 1.73948 1.74694 1.75084 1.75624 1.77255 Alpha virt. eigenvalues -- 1.77562 1.78369 1.80042 1.80444 1.82172 Alpha virt. eigenvalues -- 1.82342 1.83038 1.83626 1.84039 1.85542 Alpha virt. eigenvalues -- 1.85947 1.87178 1.89495 1.89989 1.90137 Alpha virt. eigenvalues -- 1.90836 1.91555 1.92499 1.94333 1.95265 Alpha virt. eigenvalues -- 1.95614 1.96799 1.97188 1.98812 1.99346 Alpha virt. eigenvalues -- 2.01152 2.02769 2.03310 2.05894 2.06679 Alpha virt. eigenvalues -- 2.07611 2.08699 2.09747 2.10607 2.12030 Alpha virt. eigenvalues -- 2.12718 2.13661 2.14968 2.15659 2.17153 Alpha virt. eigenvalues -- 2.18105 2.18903 2.19199 2.21225 2.21894 Alpha virt. eigenvalues -- 2.22352 2.24398 2.25460 2.26659 2.27012 Alpha virt. eigenvalues -- 2.28110 2.28992 2.31491 2.32779 2.32970 Alpha virt. eigenvalues -- 2.34081 2.35361 2.35675 2.36671 2.38552 Alpha virt. eigenvalues -- 2.39346 2.39865 2.42495 2.44215 2.44853 Alpha virt. eigenvalues -- 2.45499 2.48488 2.50042 2.51740 2.52450 Alpha virt. eigenvalues -- 2.54677 2.55444 2.56987 2.58724 2.60635 Alpha virt. eigenvalues -- 2.62456 2.62872 2.64430 2.65970 2.68302 Alpha virt. eigenvalues -- 2.69437 2.71283 2.72582 2.73414 2.74751 Alpha virt. eigenvalues -- 2.76448 2.79811 2.81232 2.82324 2.82416 Alpha virt. eigenvalues -- 2.85835 2.87418 2.89853 2.91859 2.92317 Alpha virt. eigenvalues -- 2.94474 2.98383 2.99737 3.01083 3.03014 Alpha virt. eigenvalues -- 3.05660 3.07512 3.09603 3.10325 3.11489 Alpha virt. eigenvalues -- 3.16958 3.17613 3.21017 3.22618 3.22723 Alpha virt. eigenvalues -- 3.23533 3.25948 3.27323 3.29207 3.30294 Alpha virt. eigenvalues -- 3.30744 3.32147 3.33943 3.35208 3.36775 Alpha virt. eigenvalues -- 3.37457 3.38513 3.40187 3.40814 3.42554 Alpha virt. eigenvalues -- 3.43722 3.44596 3.46580 3.47548 3.48517 Alpha virt. eigenvalues -- 3.49096 3.51881 3.52911 3.54180 3.55081 Alpha virt. eigenvalues -- 3.56341 3.57359 3.58686 3.60828 3.61581 Alpha virt. eigenvalues -- 3.63872 3.65290 3.67885 3.68788 3.69173 Alpha virt. eigenvalues -- 3.69558 3.70259 3.72465 3.73802 3.74637 Alpha virt. eigenvalues -- 3.75375 3.77155 3.77748 3.79607 3.81015 Alpha virt. eigenvalues -- 3.81315 3.82650 3.84248 3.85568 3.86744 Alpha virt. eigenvalues -- 3.87813 3.89043 3.91654 3.92432 3.94476 Alpha virt. eigenvalues -- 3.95698 3.96360 3.97932 3.99817 4.00570 Alpha virt. eigenvalues -- 4.01480 4.02424 4.04378 4.05560 4.06724 Alpha virt. eigenvalues -- 4.09701 4.10772 4.11159 4.11862 4.13019 Alpha virt. eigenvalues -- 4.14429 4.17154 4.18361 4.19116 4.22307 Alpha virt. eigenvalues -- 4.22515 4.23573 4.24184 4.27115 4.28820 Alpha virt. eigenvalues -- 4.29515 4.30455 4.32563 4.33391 4.34767 Alpha virt. eigenvalues -- 4.37090 4.37642 4.39320 4.40212 4.40615 Alpha virt. eigenvalues -- 4.41920 4.43016 4.46742 4.47289 4.49574 Alpha virt. eigenvalues -- 4.50405 4.51095 4.51478 4.54046 4.56903 Alpha virt. eigenvalues -- 4.57515 4.59659 4.60759 4.61933 4.63834 Alpha virt. eigenvalues -- 4.64802 4.65416 4.67188 4.67765 4.68605 Alpha virt. eigenvalues -- 4.71522 4.73810 4.75845 4.77207 4.78864 Alpha virt. eigenvalues -- 4.81174 4.81335 4.86057 4.86562 4.89153 Alpha virt. eigenvalues -- 4.89717 4.92757 4.93596 4.94174 4.96923 Alpha virt. eigenvalues -- 4.97270 5.00167 5.00635 5.03426 5.04039 Alpha virt. eigenvalues -- 5.05762 5.07428 5.09215 5.10797 5.11150 Alpha virt. eigenvalues -- 5.12520 5.15352 5.16050 5.18015 5.20287 Alpha virt. eigenvalues -- 5.20799 5.21090 5.22035 5.23141 5.25233 Alpha virt. eigenvalues -- 5.26796 5.31204 5.32566 5.36318 5.38298 Alpha virt. eigenvalues -- 5.41270 5.42232 5.45016 5.46133 5.46365 Alpha virt. eigenvalues -- 5.49602 5.50786 5.54380 5.58875 5.61538 Alpha virt. eigenvalues -- 5.64065 5.65887 5.68643 5.69600 5.72642 Alpha virt. eigenvalues -- 5.76851 5.79877 5.86556 5.88253 5.89706 Alpha virt. eigenvalues -- 5.93982 5.95910 5.96538 5.99984 6.00163 Alpha virt. eigenvalues -- 6.02609 6.05447 6.06736 6.10159 6.13723 Alpha virt. eigenvalues -- 6.19135 6.25844 6.26870 6.28003 6.33663 Alpha virt. eigenvalues -- 6.34628 6.42408 6.45824 6.47015 6.50979 Alpha virt. eigenvalues -- 6.52472 6.53492 6.57249 6.57863 6.60757 Alpha virt. eigenvalues -- 6.62312 6.65543 6.65908 6.67532 6.70424 Alpha virt. eigenvalues -- 6.73360 6.75486 6.76655 6.81568 6.84407 Alpha virt. eigenvalues -- 6.85376 6.91977 6.93118 6.95105 6.96165 Alpha virt. eigenvalues -- 6.97247 7.00204 7.02867 7.04527 7.04848 Alpha virt. eigenvalues -- 7.08994 7.10022 7.14650 7.16369 7.19624 Alpha virt. eigenvalues -- 7.24218 7.32275 7.35889 7.37328 7.44891 Alpha virt. eigenvalues -- 7.52936 7.56533 7.59503 7.68171 7.70080 Alpha virt. eigenvalues -- 7.89571 7.92686 8.01412 8.16053 8.33637 Alpha virt. eigenvalues -- 8.43124 14.19539 15.04193 15.52118 15.58807 Alpha virt. eigenvalues -- 17.20306 17.56044 17.99963 18.65726 19.40911 Beta occ. eigenvalues -- -19.34752 -19.33299 -19.32117 -19.29514 -10.36467 Beta occ. eigenvalues -- -10.35666 -10.30159 -10.29132 -10.28683 -1.25986 Beta occ. eigenvalues -- -1.23999 -1.05458 -0.96737 -0.89835 -0.85129 Beta occ. eigenvalues -- -0.78810 -0.73738 -0.67347 -0.63470 -0.62457 Beta occ. eigenvalues -- -0.59735 -0.57068 -0.56056 -0.54765 -0.50848 Beta occ. eigenvalues -- -0.50182 -0.49131 -0.48165 -0.46470 -0.46144 Beta occ. eigenvalues -- -0.45621 -0.44049 -0.41552 -0.40794 -0.37223 Beta occ. eigenvalues -- -0.32252 Beta virt. eigenvalues -- -0.05997 0.02410 0.03474 0.03715 0.04448 Beta virt. eigenvalues -- 0.05424 0.05602 0.05833 0.06298 0.07067 Beta virt. eigenvalues -- 0.07687 0.08247 0.08857 0.09660 0.10584 Beta virt. eigenvalues -- 0.11084 0.11663 0.12042 0.12227 0.12347 Beta virt. eigenvalues -- 0.13236 0.13787 0.14226 0.14412 0.15026 Beta virt. eigenvalues -- 0.15314 0.15641 0.16028 0.16532 0.16888 Beta virt. eigenvalues -- 0.17183 0.18545 0.19166 0.19629 0.20272 Beta virt. eigenvalues -- 0.20647 0.21479 0.21729 0.22522 0.22676 Beta virt. eigenvalues -- 0.23340 0.23969 0.24622 0.24855 0.25231 Beta virt. eigenvalues -- 0.25586 0.26370 0.26458 0.27303 0.27511 Beta virt. eigenvalues -- 0.28088 0.28543 0.29032 0.29605 0.30230 Beta virt. eigenvalues -- 0.31066 0.31307 0.32573 0.32812 0.32964 Beta virt. eigenvalues -- 0.33491 0.34150 0.34287 0.35199 0.35426 Beta virt. eigenvalues -- 0.35968 0.36195 0.36887 0.37076 0.37663 Beta virt. eigenvalues -- 0.38122 0.38736 0.39216 0.39785 0.39922 Beta virt. eigenvalues -- 0.40101 0.40739 0.40884 0.41323 0.42361 Beta virt. eigenvalues -- 0.42659 0.43038 0.43464 0.44354 0.44901 Beta virt. eigenvalues -- 0.45158 0.45537 0.45859 0.46518 0.46990 Beta virt. eigenvalues -- 0.47687 0.48419 0.48569 0.48846 0.49318 Beta virt. eigenvalues -- 0.50233 0.50704 0.51406 0.52284 0.52445 Beta virt. eigenvalues -- 0.52815 0.53698 0.53771 0.54470 0.55281 Beta virt. eigenvalues -- 0.55882 0.56113 0.57366 0.57482 0.58210 Beta virt. eigenvalues -- 0.59000 0.59481 0.60077 0.60641 0.60728 Beta virt. eigenvalues -- 0.61672 0.63097 0.63509 0.63853 0.64090 Beta virt. eigenvalues -- 0.65210 0.65911 0.67589 0.68424 0.69447 Beta virt. eigenvalues -- 0.69820 0.70432 0.71024 0.72023 0.72479 Beta virt. eigenvalues -- 0.73586 0.74017 0.74346 0.75367 0.76443 Beta virt. eigenvalues -- 0.76624 0.77624 0.77993 0.78735 0.80157 Beta virt. eigenvalues -- 0.80559 0.81257 0.81752 0.81877 0.82080 Beta virt. eigenvalues -- 0.82849 0.83979 0.84545 0.85096 0.85591 Beta virt. eigenvalues -- 0.86632 0.86725 0.87552 0.87896 0.88146 Beta virt. eigenvalues -- 0.90050 0.90640 0.91454 0.91566 0.92236 Beta virt. eigenvalues -- 0.92367 0.92984 0.93249 0.93731 0.94959 Beta virt. eigenvalues -- 0.95314 0.95936 0.96627 0.97348 0.97734 Beta virt. eigenvalues -- 0.98897 0.99463 1.00249 1.00566 1.01242 Beta virt. eigenvalues -- 1.02502 1.02948 1.03222 1.04395 1.04935 Beta virt. eigenvalues -- 1.05708 1.06253 1.07226 1.07611 1.07970 Beta virt. eigenvalues -- 1.09273 1.09822 1.10765 1.11101 1.11805 Beta virt. eigenvalues -- 1.12391 1.12957 1.13486 1.14660 1.15212 Beta virt. eigenvalues -- 1.15770 1.16106 1.16614 1.17194 1.17692 Beta virt. eigenvalues -- 1.18916 1.19896 1.20356 1.20733 1.21543 Beta virt. eigenvalues -- 1.23454 1.24943 1.25126 1.25831 1.26362 Beta virt. eigenvalues -- 1.27257 1.28004 1.28720 1.30073 1.30553 Beta virt. eigenvalues -- 1.31276 1.31458 1.32567 1.32819 1.34423 Beta virt. eigenvalues -- 1.35067 1.35666 1.35938 1.36606 1.37530 Beta virt. eigenvalues -- 1.37906 1.39385 1.40549 1.41509 1.42297 Beta virt. eigenvalues -- 1.43504 1.45024 1.45614 1.45761 1.46492 Beta virt. eigenvalues -- 1.47544 1.48853 1.49243 1.50061 1.50747 Beta virt. eigenvalues -- 1.51017 1.51939 1.52815 1.53455 1.54740 Beta virt. eigenvalues -- 1.54996 1.56102 1.56394 1.57078 1.57464 Beta virt. eigenvalues -- 1.58504 1.59329 1.59596 1.60344 1.60908 Beta virt. eigenvalues -- 1.61468 1.61970 1.62172 1.63349 1.63902 Beta virt. eigenvalues -- 1.65092 1.66006 1.66338 1.67021 1.68501 Beta virt. eigenvalues -- 1.69509 1.70206 1.70866 1.70995 1.72069 Beta virt. eigenvalues -- 1.72288 1.74032 1.74901 1.75238 1.75730 Beta virt. eigenvalues -- 1.77407 1.77713 1.78628 1.80185 1.80721 Beta virt. eigenvalues -- 1.82279 1.82508 1.83197 1.83863 1.84166 Beta virt. eigenvalues -- 1.85732 1.86138 1.87312 1.89606 1.90178 Beta virt. eigenvalues -- 1.90323 1.90986 1.91724 1.92795 1.94467 Beta virt. eigenvalues -- 1.95421 1.95762 1.96918 1.97326 1.99164 Beta virt. eigenvalues -- 1.99617 2.01414 2.03022 2.03440 2.06100 Beta virt. eigenvalues -- 2.06845 2.07801 2.08898 2.09880 2.10809 Beta virt. eigenvalues -- 2.12127 2.12866 2.13739 2.15061 2.15935 Beta virt. eigenvalues -- 2.17266 2.18243 2.19137 2.19354 2.21393 Beta virt. eigenvalues -- 2.22110 2.22525 2.24578 2.25690 2.26860 Beta virt. eigenvalues -- 2.27457 2.28474 2.29315 2.31654 2.32935 Beta virt. eigenvalues -- 2.33325 2.34309 2.35524 2.36024 2.36978 Beta virt. eigenvalues -- 2.38918 2.39696 2.40118 2.42684 2.44401 Beta virt. eigenvalues -- 2.45088 2.45788 2.48710 2.50352 2.52042 Beta virt. eigenvalues -- 2.52668 2.55003 2.55637 2.57286 2.59051 Beta virt. eigenvalues -- 2.60883 2.62670 2.63082 2.64688 2.66236 Beta virt. eigenvalues -- 2.68540 2.69630 2.71505 2.72987 2.73754 Beta virt. eigenvalues -- 2.74976 2.76782 2.80060 2.81567 2.82640 Beta virt. eigenvalues -- 2.82767 2.86049 2.87621 2.90293 2.92107 Beta virt. eigenvalues -- 2.92614 2.94776 2.98644 3.00015 3.01533 Beta virt. eigenvalues -- 3.03563 3.05994 3.07798 3.09895 3.10638 Beta virt. eigenvalues -- 3.11648 3.17340 3.18056 3.21351 3.22861 Beta virt. eigenvalues -- 3.22962 3.23858 3.26139 3.27671 3.29512 Beta virt. eigenvalues -- 3.30478 3.30970 3.32382 3.34221 3.35483 Beta virt. eigenvalues -- 3.37134 3.37743 3.38778 3.40491 3.41218 Beta virt. eigenvalues -- 3.42793 3.44050 3.44790 3.46704 3.47678 Beta virt. eigenvalues -- 3.48850 3.49369 3.51997 3.53389 3.54407 Beta virt. eigenvalues -- 3.55245 3.56637 3.57530 3.58963 3.60999 Beta virt. eigenvalues -- 3.61899 3.64216 3.65452 3.68202 3.68983 Beta virt. eigenvalues -- 3.69364 3.69843 3.70517 3.72608 3.74006 Beta virt. eigenvalues -- 3.74957 3.75505 3.77278 3.77864 3.79960 Beta virt. eigenvalues -- 3.81364 3.81805 3.82891 3.84651 3.85984 Beta virt. eigenvalues -- 3.87080 3.88085 3.89283 3.91924 3.92657 Beta virt. eigenvalues -- 3.94865 3.96117 3.96646 3.98174 4.00053 Beta virt. eigenvalues -- 4.00864 4.01715 4.02663 4.04594 4.05718 Beta virt. eigenvalues -- 4.06908 4.09861 4.11073 4.11479 4.12104 Beta virt. eigenvalues -- 4.13337 4.14711 4.17359 4.18648 4.19317 Beta virt. eigenvalues -- 4.22497 4.22995 4.23816 4.24464 4.27570 Beta virt. eigenvalues -- 4.29088 4.29847 4.30658 4.32827 4.33752 Beta virt. eigenvalues -- 4.34995 4.37321 4.38347 4.39391 4.40557 Beta virt. eigenvalues -- 4.40757 4.42303 4.43380 4.46977 4.47585 Beta virt. eigenvalues -- 4.49816 4.50545 4.51373 4.51863 4.54418 Beta virt. eigenvalues -- 4.57053 4.57610 4.59800 4.60918 4.62122 Beta virt. eigenvalues -- 4.64041 4.64976 4.65476 4.67402 4.67970 Beta virt. eigenvalues -- 4.68780 4.71752 4.74059 4.76237 4.77363 Beta virt. eigenvalues -- 4.79081 4.81319 4.81415 4.86197 4.86892 Beta virt. eigenvalues -- 4.89301 4.89912 4.93089 4.93774 4.94381 Beta virt. eigenvalues -- 4.97016 4.97394 5.00365 5.00801 5.03620 Beta virt. eigenvalues -- 5.04285 5.05856 5.07606 5.09337 5.10904 Beta virt. eigenvalues -- 5.11323 5.12694 5.15462 5.16215 5.18165 Beta virt. eigenvalues -- 5.20430 5.20903 5.21345 5.22133 5.23297 Beta virt. eigenvalues -- 5.25330 5.26916 5.31369 5.32762 5.36452 Beta virt. eigenvalues -- 5.38497 5.41447 5.42332 5.45211 5.46336 Beta virt. eigenvalues -- 5.46575 5.49728 5.50926 5.54599 5.58979 Beta virt. eigenvalues -- 5.61781 5.64202 5.66123 5.68999 5.70345 Beta virt. eigenvalues -- 5.72995 5.77023 5.80120 5.86771 5.88575 Beta virt. eigenvalues -- 5.90512 5.94204 5.95981 5.96628 6.00173 Beta virt. eigenvalues -- 6.00226 6.02923 6.05626 6.07111 6.10346 Beta virt. eigenvalues -- 6.14276 6.20144 6.26137 6.27382 6.28456 Beta virt. eigenvalues -- 6.34077 6.34875 6.43182 6.46098 6.47431 Beta virt. eigenvalues -- 6.51279 6.52570 6.53878 6.57589 6.58340 Beta virt. eigenvalues -- 6.61323 6.63422 6.65963 6.66928 6.68378 Beta virt. eigenvalues -- 6.71155 6.73988 6.75971 6.77628 6.82436 Beta virt. eigenvalues -- 6.84721 6.85743 6.92402 6.93670 6.95917 Beta virt. eigenvalues -- 6.97419 6.97889 7.01284 7.03805 7.05470 Beta virt. eigenvalues -- 7.06275 7.09489 7.10784 7.16247 7.17048 Beta virt. eigenvalues -- 7.20680 7.25507 7.33276 7.37070 7.37997 Beta virt. eigenvalues -- 7.45926 7.54331 7.56954 7.60055 7.68953 Beta virt. eigenvalues -- 7.71514 7.89955 7.93774 8.03039 8.16325 Beta virt. eigenvalues -- 8.33917 8.43659 14.20960 15.04499 15.52433 Beta virt. eigenvalues -- 15.59019 17.20491 17.56151 18.00266 18.65992 Beta virt. eigenvalues -- 19.41111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.136658 0.342886 0.355244 0.497775 -0.210875 -0.113213 2 H 0.342886 0.468359 -0.010724 -0.035861 -0.009928 0.013365 3 H 0.355244 -0.010724 0.338794 -0.000620 0.038625 -0.004445 4 H 0.497775 -0.035861 -0.000620 0.466836 -0.084011 -0.035658 5 C -0.210875 -0.009928 0.038625 -0.084011 5.739034 0.393235 6 H -0.113213 0.013365 -0.004445 -0.035658 0.393235 0.597771 7 C -0.025889 -0.063256 -0.027129 0.023179 -0.084155 -0.113890 8 H 0.008099 -0.006682 -0.001429 0.006990 -0.096832 -0.099401 9 C -0.014649 0.003951 0.013540 -0.005046 0.014564 0.032005 10 H -0.000544 -0.002558 -0.002337 -0.004418 0.032750 0.005824 11 H -0.027399 -0.023099 0.000410 0.003303 -0.033864 -0.008468 12 C -0.006990 0.004850 0.000215 -0.000220 -0.033144 0.001500 13 H 0.000045 0.000243 0.000062 0.000126 0.004813 -0.000005 14 H 0.000615 0.000673 -0.000099 -0.000088 -0.000580 0.000234 15 H 0.002139 0.000636 0.000214 -0.000043 -0.002216 0.000943 16 O 0.052839 0.020092 -0.001202 -0.001925 -0.089381 -0.065719 17 O -0.018452 -0.002389 -0.000869 0.002397 -0.009482 0.000350 18 H 0.000977 -0.000197 0.000224 -0.000126 -0.008843 0.001576 19 O 0.034656 0.012699 0.011010 -0.004548 0.060071 0.022989 20 O 0.004512 -0.003681 -0.002378 0.001744 0.004710 -0.020051 7 8 9 10 11 12 1 C -0.025889 0.008099 -0.014649 -0.000544 -0.027399 -0.006990 2 H -0.063256 -0.006682 0.003951 -0.002558 -0.023099 0.004850 3 H -0.027129 -0.001429 0.013540 -0.002337 0.000410 0.000215 4 H 0.023179 0.006990 -0.005046 -0.004418 0.003303 -0.000220 5 C -0.084155 -0.096832 0.014564 0.032750 -0.033864 -0.033144 6 H -0.113890 -0.099401 0.032005 0.005824 -0.008468 0.001500 7 C 6.455288 -0.019526 -0.050951 -0.124705 0.000637 0.079990 8 H -0.019526 0.849543 -0.143991 -0.026547 0.049042 -0.054620 9 C -0.050951 -0.143991 5.865262 0.328729 0.384999 -0.186869 10 H -0.124705 -0.026547 0.328729 0.644458 -0.044010 -0.171913 11 H 0.000637 0.049042 0.384999 -0.044010 0.540976 -0.112136 12 C 0.079990 -0.054620 -0.186869 -0.171913 -0.112136 6.438519 13 H -0.031087 -0.008047 0.008664 0.006884 -0.005527 0.355593 14 H 0.009479 -0.002909 -0.058578 -0.006069 -0.015546 0.492193 15 H -0.016850 -0.024064 0.015981 -0.017134 -0.008734 0.415513 16 O 0.012482 -0.050649 0.026761 -0.013382 -0.000830 0.011192 17 O -0.141536 0.044103 0.018356 0.021513 -0.002354 0.003940 18 H 0.029625 -0.012476 0.009645 0.002958 -0.002471 0.000511 19 O -0.555043 0.075638 -0.003769 -0.009760 -0.020047 0.044988 20 O -0.133230 0.006822 -0.031055 0.031992 0.031266 -0.067618 13 14 15 16 17 18 1 C 0.000045 0.000615 0.002139 0.052839 -0.018452 0.000977 2 H 0.000243 0.000673 0.000636 0.020092 -0.002389 -0.000197 3 H 0.000062 -0.000099 0.000214 -0.001202 -0.000869 0.000224 4 H 0.000126 -0.000088 -0.000043 -0.001925 0.002397 -0.000126 5 C 0.004813 -0.000580 -0.002216 -0.089381 -0.009482 -0.008843 6 H -0.000005 0.000234 0.000943 -0.065719 0.000350 0.001576 7 C -0.031087 0.009479 -0.016850 0.012482 -0.141536 0.029625 8 H -0.008047 -0.002909 -0.024064 -0.050649 0.044103 -0.012476 9 C 0.008664 -0.058578 0.015981 0.026761 0.018356 0.009645 10 H 0.006884 -0.006069 -0.017134 -0.013382 0.021513 0.002958 11 H -0.005527 -0.015546 -0.008734 -0.000830 -0.002354 -0.002471 12 C 0.355593 0.492193 0.415513 0.011192 0.003940 0.000511 13 H 0.334668 0.002832 0.007128 -0.000531 0.001513 0.003346 14 H 0.002832 0.356769 -0.000634 0.000364 0.001356 -0.000244 15 H 0.007128 -0.000634 0.364926 0.004885 0.006199 0.001298 16 O -0.000531 0.000364 0.004885 8.770501 -0.223501 0.000680 17 O 0.001513 0.001356 0.006199 -0.223501 8.825880 -0.000500 18 H 0.003346 -0.000244 0.001298 0.000680 -0.000500 0.656770 19 O 0.007665 0.001565 -0.006784 0.011712 -0.002315 0.030963 20 O 0.001959 -0.001909 -0.003916 -0.001446 -0.001308 0.134047 19 20 1 C 0.034656 0.004512 2 H 0.012699 -0.003681 3 H 0.011010 -0.002378 4 H -0.004548 0.001744 5 C 0.060071 0.004710 6 H 0.022989 -0.020051 7 C -0.555043 -0.133230 8 H 0.075638 0.006822 9 C -0.003769 -0.031055 10 H -0.009760 0.031992 11 H -0.020047 0.031266 12 C 0.044988 -0.067618 13 H 0.007665 0.001959 14 H 0.001565 -0.001909 15 H -0.006784 -0.003916 16 O 0.011712 -0.001446 17 O -0.002315 -0.001308 18 H 0.030963 0.134047 19 O 9.154953 -0.189670 20 O -0.189670 8.503827 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006139 -0.006363 -0.001244 0.005534 0.005637 -0.003640 2 H -0.006363 -0.002140 0.000250 -0.000162 0.006172 0.000961 3 H -0.001244 0.000250 0.005085 -0.000972 0.002874 -0.003321 4 H 0.005534 -0.000162 -0.000972 0.001854 -0.001656 -0.000441 5 C 0.005637 0.006172 0.002874 -0.001656 0.003020 -0.009639 6 H -0.003640 0.000961 -0.003321 -0.000441 -0.009639 0.018036 7 C 0.007712 0.002120 -0.003686 -0.000251 -0.010190 -0.007870 8 H -0.002991 -0.001266 0.000033 -0.000367 0.013113 -0.006203 9 C -0.000662 -0.000174 0.002000 0.000291 0.009826 -0.002644 10 H -0.000953 -0.000253 -0.000794 -0.000097 0.001248 0.001552 11 H 0.000172 -0.000009 0.000201 -0.000033 0.001364 0.000148 12 C -0.000524 -0.000174 -0.000164 0.000051 -0.002439 0.000219 13 H -0.000125 -0.000007 -0.000141 0.000027 0.000171 0.000078 14 H -0.000016 -0.000009 -0.000020 -0.000003 -0.000108 0.000061 15 H -0.000388 -0.000137 -0.000049 0.000031 0.000673 -0.000087 16 O 0.002516 -0.000215 -0.000896 0.000861 -0.007232 -0.002483 17 O 0.001314 0.001134 -0.000799 -0.000480 0.008574 0.015642 18 H 0.000010 0.000007 0.000139 -0.000027 0.000190 -0.000193 19 O -0.001392 -0.000541 0.000362 0.000264 0.004171 -0.005885 20 O 0.001556 0.000305 0.000318 -0.000117 -0.002193 0.000191 7 8 9 10 11 12 1 C 0.007712 -0.002991 -0.000662 -0.000953 0.000172 -0.000524 2 H 0.002120 -0.001266 -0.000174 -0.000253 -0.000009 -0.000174 3 H -0.003686 0.000033 0.002000 -0.000794 0.000201 -0.000164 4 H -0.000251 -0.000367 0.000291 -0.000097 -0.000033 0.000051 5 C -0.010190 0.013113 0.009826 0.001248 0.001364 -0.002439 6 H -0.007870 -0.006203 -0.002644 0.001552 0.000148 0.000219 7 C 0.642373 0.015609 -0.034311 -0.026434 -0.007308 0.022490 8 H 0.015609 -0.077666 -0.000882 0.004959 -0.001141 0.000949 9 C -0.034311 -0.000882 -0.003220 -0.009802 0.008823 -0.008930 10 H -0.026434 0.004959 -0.009802 0.028925 0.000952 -0.010425 11 H -0.007308 -0.001141 0.008823 0.000952 0.006239 0.001018 12 C 0.022490 0.000949 -0.008930 -0.010425 0.001018 0.024673 13 H -0.007750 0.001279 0.002040 0.002394 0.000470 -0.005538 14 H 0.001665 -0.000177 -0.002155 -0.001274 0.000161 0.002387 15 H -0.007550 -0.000667 0.003048 0.002067 0.000183 -0.002153 16 O 0.012230 0.004328 -0.000525 -0.005929 -0.000282 0.000917 17 O -0.083782 -0.052358 -0.000853 0.009817 0.000318 -0.001778 18 H 0.002542 0.000122 -0.000219 -0.000235 -0.000339 0.000172 19 O -0.025920 0.001467 0.001288 0.000999 0.003838 -0.004895 20 O 0.003691 -0.003729 0.002592 -0.000590 -0.002923 0.000540 13 14 15 16 17 18 1 C -0.000125 -0.000016 -0.000388 0.002516 0.001314 0.000010 2 H -0.000007 -0.000009 -0.000137 -0.000215 0.001134 0.000007 3 H -0.000141 -0.000020 -0.000049 -0.000896 -0.000799 0.000139 4 H 0.000027 -0.000003 0.000031 0.000861 -0.000480 -0.000027 5 C 0.000171 -0.000108 0.000673 -0.007232 0.008574 0.000190 6 H 0.000078 0.000061 -0.000087 -0.002483 0.015642 -0.000193 7 C -0.007750 0.001665 -0.007550 0.012230 -0.083782 0.002542 8 H 0.001279 -0.000177 -0.000667 0.004328 -0.052358 0.000122 9 C 0.002040 -0.002155 0.003048 -0.000525 -0.000853 -0.000219 10 H 0.002394 -0.001274 0.002067 -0.005929 0.009817 -0.000235 11 H 0.000470 0.000161 0.000183 -0.000282 0.000318 -0.000339 12 C -0.005538 0.002387 -0.002153 0.000917 -0.001778 0.000172 13 H 0.002496 -0.000333 0.000826 -0.000360 0.001424 -0.001087 14 H -0.000333 0.000272 0.000245 0.000020 0.000006 0.000036 15 H 0.000826 0.000245 0.000810 -0.000566 0.001598 -0.000180 16 O -0.000360 0.000020 -0.000566 0.103036 -0.046002 0.000036 17 O 0.001424 0.000006 0.001598 -0.046002 0.575375 -0.000294 18 H -0.001087 0.000036 -0.000180 0.000036 -0.000294 -0.005267 19 O 0.004926 -0.000214 0.001361 -0.001415 0.000577 -0.010942 20 O -0.001998 -0.000072 -0.000304 0.000603 -0.001688 0.009409 19 20 1 C -0.001392 0.001556 2 H -0.000541 0.000305 3 H 0.000362 0.000318 4 H 0.000264 -0.000117 5 C 0.004171 -0.002193 6 H -0.005885 0.000191 7 C -0.025920 0.003691 8 H 0.001467 -0.003729 9 C 0.001288 0.002592 10 H 0.000999 -0.000590 11 H 0.003838 -0.002923 12 C -0.004895 0.000540 13 H 0.004926 -0.001998 14 H -0.000214 -0.000072 15 H 0.001361 -0.000304 16 O -0.001415 0.000603 17 O 0.000577 -0.001688 18 H -0.010942 0.009409 19 O 0.096754 -0.015389 20 O -0.015389 0.069048 Mulliken charges and spin densities: 1 2 1 C -1.018433 0.012291 2 H 0.290621 -0.000500 3 H 0.292893 -0.000821 4 H 0.170214 0.004310 5 C 0.375511 0.023575 6 H 0.391057 -0.005519 7 C 0.776566 0.495380 8 H 0.506938 -0.105589 9 C -0.227550 -0.034469 10 H 0.348269 -0.003873 11 H 0.293852 0.011854 12 C -1.215493 0.016395 13 H 0.309657 -0.001206 14 H 0.220576 0.000473 15 H 0.260514 -0.001238 16 O -0.462940 0.058644 17 O -0.522901 0.427746 18 H 0.152238 -0.006119 19 O -0.676971 0.049414 20 O -0.264616 0.059252 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.264705 0.015280 5 C 0.766568 0.018056 7 C 0.776566 0.495380 9 C 0.414571 -0.026488 12 C -0.424747 0.014424 16 O -0.462940 0.058644 17 O -0.015962 0.322156 19 O -0.676971 0.049414 20 O -0.112378 0.053133 Electronic spatial extent (au): = 1290.7414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9962 Y= -1.5423 Z= 1.2344 Tot= 3.5888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4931 YY= -57.2630 ZZ= -54.7871 XY= -5.4855 XZ= 3.4223 YZ= 1.3011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3546 YY= -2.4153 ZZ= 0.0606 XY= -5.4855 XZ= 3.4223 YZ= 1.3011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4289 YYY= -3.7134 ZZZ= -4.6308 XYY= -2.1080 XXY= -17.1265 XXZ= -9.2220 XZZ= -4.5023 YZZ= -1.6483 YYZ= 0.3556 XYZ= -0.8787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.9939 YYYY= -499.1390 ZZZZ= -289.7928 XXXY= 33.1587 XXXZ= 40.9578 YYYX= 10.0795 YYYZ= 1.7638 ZZZX= 7.0309 ZZZY= 5.7894 XXYY= -221.7965 XXZZ= -178.2446 YYZZ= -128.6486 XXYZ= 15.5005 YYXZ= 6.1386 ZZXY= 5.9810 N-N= 5.131784927187D+02 E-N=-2.193191113410D+03 KE= 4.949767484165D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00658 7.40201 2.64122 2.46904 2 H(1) -0.00029 -1.28792 -0.45956 -0.42960 3 H(1) 0.00050 2.23041 0.79586 0.74398 4 H(1) 0.00244 10.90051 3.88957 3.63602 5 C(13) -0.01665 -18.71239 -6.67704 -6.24178 6 H(1) -0.00025 -1.10239 -0.39336 -0.36772 7 C(13) 0.04138 46.52319 16.60063 15.51847 8 H(1) -0.02007 -89.70248 -32.00807 -29.92153 9 C(13) -0.01025 -11.52571 -4.11266 -3.84456 10 H(1) 0.00095 4.26317 1.52120 1.42204 11 H(1) 0.01165 52.09050 18.58719 17.37552 12 C(13) 0.00993 11.15895 3.98179 3.72222 13 H(1) -0.00023 -1.03172 -0.36814 -0.34415 14 H(1) 0.00004 0.15931 0.05684 0.05314 15 H(1) -0.00020 -0.89932 -0.32090 -0.29998 16 O(17) 0.04164 -25.24107 -9.00664 -8.41951 17 O(17) 0.02810 -17.03530 -6.07862 -5.68236 18 H(1) -0.00133 -5.95441 -2.12468 -1.98618 19 O(17) 0.07253 -43.96918 -15.68930 -14.66654 20 O(17) -0.01055 6.39400 2.28154 2.13281 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004900 -0.001992 0.006892 2 Atom -0.002037 -0.002469 0.004506 3 Atom -0.002531 0.004845 -0.002314 4 Atom 0.000895 0.000440 -0.001334 5 Atom 0.068361 -0.033871 -0.034489 6 Atom 0.000242 0.004397 -0.004639 7 Atom -0.298869 0.289425 0.009444 8 Atom 0.068970 -0.004290 -0.064680 9 Atom -0.002090 -0.000352 0.002442 10 Atom -0.004942 -0.003390 0.008332 11 Atom -0.001766 -0.003832 0.005598 12 Atom 0.009420 -0.000675 -0.008745 13 Atom 0.005488 -0.002134 -0.003354 14 Atom 0.000508 -0.000656 0.000148 15 Atom 0.001009 0.003030 -0.004039 16 Atom 0.224617 -0.125038 -0.099579 17 Atom 1.729751 -0.936201 -0.793551 18 Atom 0.013020 -0.006034 -0.006986 19 Atom 0.156593 0.051178 -0.207771 20 Atom -0.089881 0.199903 -0.110021 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006706 0.011792 -0.013501 2 Atom -0.001298 0.002503 -0.003416 3 Atom -0.000816 0.000661 -0.005137 4 Atom -0.002901 0.000995 -0.002632 5 Atom 0.011343 0.022150 -0.005653 6 Atom -0.005102 -0.004496 0.004779 7 Atom 0.015374 -0.014568 -0.426372 8 Atom 0.107513 -0.046496 -0.046821 9 Atom 0.001788 -0.009536 -0.004601 10 Atom 0.000110 -0.001827 0.005829 11 Atom 0.001308 -0.005910 -0.001390 12 Atom -0.014041 -0.002535 0.001930 13 Atom -0.002684 -0.001430 0.001072 14 Atom -0.002289 -0.002608 0.001954 15 Atom -0.005408 -0.002066 0.001060 16 Atom -0.172838 -0.247274 0.124798 17 Atom 0.209308 -0.687494 -0.055555 18 Atom 0.003878 0.009565 -0.002297 19 Atom -0.338675 0.059891 0.020023 20 Atom 0.183561 -0.034236 -0.134027 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0129 -1.735 -0.619 -0.579 -0.5951 0.4539 0.6632 1 C(13) Bbb -0.0102 -1.373 -0.490 -0.458 0.6765 0.7284 0.1084 Bcc 0.0232 3.108 1.109 1.037 0.4339 -0.5132 0.7405 Baa -0.0039 -2.094 -0.747 -0.698 0.2297 0.9238 0.3062 2 H(1) Bbb -0.0029 -1.531 -0.546 -0.511 0.9248 -0.1092 -0.3643 Bcc 0.0068 3.625 1.293 1.209 0.3032 -0.3668 0.8795 Baa -0.0050 -2.675 -0.955 -0.892 -0.0867 0.4547 0.8864 3 H(1) Bbb -0.0026 -1.396 -0.498 -0.466 0.9911 0.1294 0.0305 Bcc 0.0076 4.071 1.453 1.358 -0.1008 0.8812 -0.4619 Baa -0.0035 -1.864 -0.665 -0.622 0.2878 0.6701 0.6842 4 H(1) Bbb -0.0012 -0.630 -0.225 -0.210 0.7280 0.3111 -0.6109 Bcc 0.0047 2.494 0.890 0.832 -0.6222 0.6739 -0.3983 Baa -0.0450 -6.040 -2.155 -2.015 -0.2106 0.6045 0.7683 5 C(13) Bbb -0.0288 -3.871 -1.381 -1.291 0.0466 0.7912 -0.6097 Bcc 0.0739 9.911 3.536 3.306 0.9765 0.0926 0.1948 Baa -0.0076 -4.060 -1.449 -1.354 0.3905 -0.1924 0.9003 6 H(1) Bbb -0.0030 -1.593 -0.568 -0.531 0.7470 0.6378 -0.1877 Bcc 0.0106 5.653 2.017 1.886 -0.5381 0.7458 0.3928 Baa -0.3021 -40.543 -14.467 -13.524 0.7088 0.4003 0.5809 7 C(13) Bbb -0.2966 -39.796 -14.200 -13.275 0.7051 -0.4292 -0.5645 Bcc 0.5987 80.339 28.667 26.798 0.0234 0.8097 -0.5864 Baa -0.0929 -49.542 -17.678 -16.525 -0.2352 0.6619 0.7118 8 H(1) Bbb -0.0716 -38.194 -13.629 -12.740 0.5867 -0.4872 0.6469 Bcc 0.1644 87.736 31.306 29.265 0.7749 0.5697 -0.2737 Baa -0.0099 -1.325 -0.473 -0.442 0.7475 0.1699 0.6422 9 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 -0.3604 0.9158 0.1772 Bcc 0.0118 1.586 0.566 0.529 -0.5580 -0.3639 0.7458 Baa -0.0063 -3.372 -1.203 -1.125 -0.5475 0.7518 -0.3674 10 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 0.8303 0.5425 -0.1273 Bcc 0.0109 5.820 2.077 1.941 -0.1036 0.3748 0.9213 Baa -0.0052 -2.794 -0.997 -0.932 0.8337 -0.3735 0.4068 11 H(1) Bbb -0.0039 -2.085 -0.744 -0.695 0.2649 0.9168 0.2988 Bcc 0.0091 4.879 1.741 1.627 -0.4846 -0.1413 0.8633 Baa -0.0106 -1.417 -0.506 -0.473 0.5661 0.8203 -0.0818 12 C(13) Bbb -0.0091 -1.220 -0.435 -0.407 0.1382 0.0034 0.9904 Bcc 0.0197 2.637 0.941 0.880 0.8127 -0.5720 -0.1114 Baa -0.0040 -2.123 -0.758 -0.708 -0.0196 -0.5233 0.8519 13 H(1) Bbb -0.0026 -1.411 -0.504 -0.471 0.3496 0.7947 0.4962 Bcc 0.0066 3.535 1.261 1.179 0.9367 -0.3075 -0.1673 Baa -0.0024 -1.305 -0.466 -0.435 0.6904 0.7048 0.1633 14 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.3328 -0.5098 0.7933 Bcc 0.0046 2.480 0.885 0.827 0.6424 -0.4933 -0.5865 Baa -0.0050 -2.649 -0.945 -0.884 0.4909 0.2203 0.8429 15 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.5915 0.6260 -0.5081 Bcc 0.0079 4.218 1.505 1.407 -0.6397 0.7480 0.1770 Baa -0.2485 17.982 6.416 5.998 0.2630 -0.4786 0.8377 16 O(17) Bbb -0.1892 13.693 4.886 4.568 0.5140 0.8043 0.2981 Bcc 0.4377 -31.675 -11.302 -10.566 0.8165 -0.3522 -0.4575 Baa -0.9690 70.115 25.019 23.388 0.2353 0.1300 0.9632 17 O(17) Bbb -0.9523 68.910 24.589 22.986 -0.1048 0.9886 -0.1078 Bcc 1.9213 -139.025 -49.608 -46.374 0.9663 0.0756 -0.2462 Baa -0.0128 -6.824 -2.435 -2.276 -0.3673 0.4814 0.7959 18 H(1) Bbb -0.0044 -2.347 -0.837 -0.783 0.0759 0.8683 -0.4902 Bcc 0.0172 9.170 3.272 3.059 0.9270 0.1197 0.3554 Baa -0.2802 20.275 7.235 6.763 -0.5375 -0.5860 0.6064 19 O(17) Bbb -0.1681 12.160 4.339 4.056 0.3630 0.4883 0.7936 Bcc 0.4483 -32.435 -11.574 -10.819 0.7611 -0.6467 0.0497 Baa -0.1951 14.115 5.037 4.708 0.7071 -0.4987 -0.5012 20 O(17) Bbb -0.1356 9.813 3.502 3.273 0.5815 0.0068 0.8135 Bcc 0.3307 -23.929 -8.538 -7.982 0.4023 0.8667 -0.2948 --------------------------------------------------------------------------------- 1\1\GINC-NODE362\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,1.5170710494,-1.4524797089,1.1116483908\H,1.3189595081,- 0.9186024748,2.039760528\H,0.863338352,-2.3226601603,1.0608103877\H,2. 5494726444,-1.7987773951,1.1208435086\C,1.2707378854,-0.5691095632,-0. 0878734055\H,1.5102021982,-1.0820294621,-1.0230243863\C,-0.1697509176, -0.0038266167,-0.2480442408\H,0.397770388,0.9861434802,-0.9181519842\C ,-0.834210134,0.5734887173,0.9673405969\H,-0.0574729688,1.1060335206,1 .5179627891\H,-1.1868337533,-0.2342705459,1.6121542913\C,-1.9781068979 ,1.5262169508,0.6369910624\H,-2.7866667372,1.0180752024,0.1134609364\H ,-2.3907629672,1.953703789,1.549605187\H,-1.627983264,2.3451140506,0.0 084707858\O,2.0366960028,0.6141887218,0.028086807\O,1.585225437,1.4164 660607,-1.0091634918\H,-2.7252113665,-1.2349526168,-0.9713618932\O,-0. 9354262238,-0.7180313229,-1.1336658962\O,-1.9527462351,-1.4803916267,- 0.452564973\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.808839\S2=0.76 1828\S2-1=0.\S2A=0.750079\RMSD=9.025e-09\RMSF=2.109e-06\Dipole=-1.1766 763,-0.6213921,0.4721535\Quadrupole=1.7948007,-1.9012028,0.1064021,-4. 0317335,2.5683259,0.95558\PG=C01 [X(C5H11O4)]\\@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 6 days 1 hours 22 minutes 47.8 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:06:31 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts042.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.5170710494,-1.4524797089,1.1116483908 H,0,1.3189595081,-0.9186024748,2.039760528 H,0,0.863338352,-2.3226601603,1.0608103877 H,0,2.5494726444,-1.7987773951,1.1208435086 C,0,1.2707378854,-0.5691095632,-0.0878734055 H,0,1.5102021982,-1.0820294621,-1.0230243863 C,0,-0.1697509176,-0.0038266167,-0.2480442408 H,0,0.397770388,0.9861434802,-0.9181519842 C,0,-0.834210134,0.5734887173,0.9673405969 H,0,-0.0574729688,1.1060335206,1.5179627891 H,0,-1.1868337533,-0.2342705459,1.6121542913 C,0,-1.9781068979,1.5262169508,0.6369910624 H,0,-2.7866667372,1.0180752024,0.1134609364 H,0,-2.3907629672,1.953703789,1.549605187 H,0,-1.627983264,2.3451140506,0.0084707858 O,0,2.0366960028,0.6141887218,0.028086807 O,0,1.585225437,1.4164660607,-1.0091634918 H,0,-2.7252113665,-1.2349526168,-0.9713618932 O,0,-0.9354262238,-0.7180313229,-1.1336658962 O,0,-1.9527462351,-1.4803916267,-0.452564973 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.089 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5557 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4143 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3233 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5007 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3714 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2663 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5249 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3869 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9623 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4422 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7949 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.736 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1372 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3755 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4078 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3297 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6762 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.4511 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.6326 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.5743 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.1254 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.882 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 85.8059 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.8003 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 113.2179 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.1928 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 107.5797 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 118.4354 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.8506 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.3392 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.6716 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.3941 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.035 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.7827 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.3542 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.6886 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.363 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.6911 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.7391 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.1684 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0604 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.2628 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.1487 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.3549 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 100.1832 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.43 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -59.8452 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.0931 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -62.4085 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 60.3163 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.2546 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 56.7331 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 179.4579 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -65.6038 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 154.0024 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 45.6273 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -98.6557 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -80.652 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 170.9728 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 26.6899 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 34.7821 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -73.5931 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 142.124 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.5539 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 65.19 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -47.6129 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -17.2833 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 100.631 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -130.3262 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 38.419 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -76.9858 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 159.1572 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -56.5288 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -171.9336 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 64.2095 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -179.1785 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 65.4167 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -58.4402 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 108.3097 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -158.6848 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -35.7281 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -9.6169 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 63.0256 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -177.1482 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -57.5662 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.2008 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.3746 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.2075 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.4581 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.3681 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.9501 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.2601 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 130.8112 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 1.517071 -1.452480 1.111648 2 1 0 1.318960 -0.918602 2.039761 3 1 0 0.863338 -2.322660 1.060810 4 1 0 2.549473 -1.798777 1.120844 5 6 0 1.270738 -0.569110 -0.087873 6 1 0 1.510202 -1.082029 -1.023024 7 6 0 -0.169751 -0.003827 -0.248044 8 1 0 0.397770 0.986143 -0.918152 9 6 0 -0.834210 0.573489 0.967341 10 1 0 -0.057473 1.106034 1.517963 11 1 0 -1.186834 -0.234271 1.612154 12 6 0 -1.978107 1.526217 0.636991 13 1 0 -2.786667 1.018075 0.113461 14 1 0 -2.390763 1.953704 1.549605 15 1 0 -1.627983 2.345114 0.008471 16 8 0 2.036696 0.614189 0.028087 17 8 0 1.585225 1.416466 -1.009163 18 1 0 -2.725211 -1.234953 -0.971362 19 8 0 -0.935426 -0.718031 -1.133666 20 8 0 -1.952746 -1.480392 -0.452565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088883 0.000000 3 H 1.089571 1.771246 0.000000 4 H 1.088972 1.770107 1.766665 0.000000 5 C 1.509926 2.156687 2.135507 2.146682 0.000000 6 H 2.166589 3.073098 2.509973 2.487967 1.093132 7 C 2.606286 2.878737 2.856110 3.534102 1.555702 8 H 3.364492 3.636742 3.883456 4.067322 1.967294 9 C 3.107072 2.830647 3.358286 4.135277 2.617215 10 H 3.031546 2.503196 3.579500 3.923238 2.673754 11 H 3.007597 2.632519 2.978012 4.080325 3.006970 12 C 4.616731 4.337690 4.802842 5.638145 3.933296 13 H 5.061836 4.931279 5.037908 6.117505 4.361447 14 H 5.202409 4.717249 5.395867 6.218591 4.738408 15 H 5.052731 4.843806 5.394647 5.988351 4.111516 16 O 2.390656 2.628959 3.326916 2.698048 1.414331 17 O 3.568380 3.849595 4.334395 3.975487 2.211377 18 H 4.731090 5.051955 4.265035 5.702413 4.146265 19 O 3.405230 3.897835 3.259772 4.288979 2.446021 20 O 3.806202 4.151066 3.306063 4.779849 3.369612 6 7 8 9 10 6 H 0.000000 7 C 2.141345 0.000000 8 H 2.350711 1.323316 0.000000 9 C 3.492644 1.500653 2.289791 0.000000 10 H 3.701600 2.088822 2.481184 1.090921 0.000000 11 H 3.864824 2.132581 3.225342 1.092064 1.755204 12 C 4.661212 2.528729 2.890492 1.524901 2.154414 13 H 4.915803 2.832529 3.347519 2.176891 3.070645 14 H 5.572399 3.463577 3.847326 2.160297 2.482698 15 H 4.759990 2.776646 2.609427 2.165217 2.506070 16 O 2.063780 2.307943 1.928677 3.020920 2.616713 17 O 2.499660 2.382536 1.266298 3.235869 3.030048 18 H 4.238488 2.927326 3.832638 3.256519 4.335180 19 O 2.475042 1.371376 2.174413 2.468298 3.336038 20 O 3.532156 2.324036 3.438822 2.735997 3.763593 11 12 13 14 15 11 H 0.000000 12 C 2.162492 0.000000 13 H 2.524662 1.089064 0.000000 14 H 2.498117 1.088988 1.759162 0.000000 15 H 3.069143 1.090054 1.764824 1.763556 0.000000 16 O 3.690569 4.161875 4.840996 4.869467 4.052945 17 O 4.156988 3.926730 4.531274 4.758614 3.496095 18 H 3.168995 3.281619 2.501350 4.078561 3.870511 19 O 2.799421 3.042870 2.827805 4.056614 3.341702 20 O 2.530317 3.198042 2.694095 3.999194 3.866849 16 17 18 19 20 16 O 0.000000 17 O 1.386854 0.000000 18 H 5.205188 5.060762 0.000000 19 O 3.458033 3.305339 1.869995 0.000000 20 O 4.531439 4.606390 0.962337 1.442232 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 1.503863 -1.462555 1.088342 2 1 0 1.325564 -0.929418 2.020887 3 1 0 0.837490 -2.323412 1.043196 4 1 0 2.531387 -1.823138 1.082518 5 6 0 1.253865 -0.571437 -0.104674 6 1 0 1.473706 -1.084165 -1.044736 7 6 0 -0.180641 0.014313 -0.243587 8 1 0 0.391597 0.998803 -0.917746 9 6 0 -0.820772 0.596277 0.982590 10 1 0 -0.029449 1.115985 1.524643 11 1 0 -1.175958 -0.208901 1.629223 12 6 0 -1.955627 1.565957 0.670908 13 1 0 -2.778066 1.070989 0.156455 14 1 0 -2.350114 1.995740 1.590451 15 1 0 -1.602568 2.382246 0.040639 16 8 0 2.037658 0.600712 0.005186 17 8 0 1.583595 1.412985 -1.023115 18 1 0 -2.762359 -1.178652 -0.936988 19 8 0 -0.967889 -0.685952 -1.121393 20 8 0 -1.986535 -1.436671 -0.429430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9932670 1.2284732 1.0353029 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 513.1909016755 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 = 513.1784927187 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-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-ts042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 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) = -497.808838973 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.81327420D+02 **** Warning!!: The largest beta MO coefficient is 0.81503454D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 9.00D+01 3.59D+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= 1.15D+01 4.79D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.54D-01 1.55D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-02 1.32D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.52D-04 1.56D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.57D-06 2.05D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.67D-08 1.64D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 8.64D-10 1.90D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 8.02D-12 1.75D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-13 1.86D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.06D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 91.44 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 -- -19.34926 -19.33445 -19.32321 -19.30613 -10.37087 Alpha occ. eigenvalues -- -10.35691 -10.30130 -10.29150 -10.28705 -1.26541 Alpha occ. eigenvalues -- -1.25234 -1.06125 -0.98610 -0.90375 -0.85712 Alpha occ. eigenvalues -- -0.79588 -0.74010 -0.68024 -0.64743 -0.63134 Alpha occ. eigenvalues -- -0.60423 -0.57844 -0.57121 -0.55233 -0.51829 Alpha occ. eigenvalues -- -0.51092 -0.49380 -0.48865 -0.46902 -0.46649 Alpha occ. eigenvalues -- -0.46508 -0.44590 -0.43160 -0.41881 -0.38934 Alpha occ. eigenvalues -- -0.34184 -0.31034 Alpha virt. eigenvalues -- 0.02331 0.03419 0.03660 0.04357 0.05365 Alpha virt. eigenvalues -- 0.05569 0.05807 0.06207 0.06713 0.07602 Alpha virt. eigenvalues -- 0.08181 0.08567 0.09522 0.10524 0.10972 Alpha virt. eigenvalues -- 0.11579 0.11957 0.12134 0.12259 0.13159 Alpha virt. eigenvalues -- 0.13694 0.14122 0.14167 0.14943 0.15211 Alpha virt. eigenvalues -- 0.15587 0.15838 0.16352 0.16777 0.17077 Alpha virt. eigenvalues -- 0.18486 0.19032 0.19500 0.19941 0.20543 Alpha virt. eigenvalues -- 0.21122 0.21486 0.22299 0.22553 0.23216 Alpha virt. eigenvalues -- 0.23864 0.24300 0.24733 0.24934 0.25484 Alpha virt. eigenvalues -- 0.26202 0.26311 0.27157 0.27382 0.27909 Alpha virt. eigenvalues -- 0.28405 0.28667 0.29306 0.30096 0.30963 Alpha virt. eigenvalues -- 0.31227 0.32457 0.32748 0.32876 0.33372 Alpha virt. eigenvalues -- 0.34073 0.34178 0.35073 0.35207 0.35788 Alpha virt. eigenvalues -- 0.36113 0.36759 0.36933 0.37533 0.38037 Alpha virt. eigenvalues -- 0.38627 0.39104 0.39495 0.39857 0.39986 Alpha virt. eigenvalues -- 0.40465 0.40814 0.41168 0.42216 0.42406 Alpha virt. eigenvalues -- 0.42966 0.43384 0.44304 0.44852 0.45081 Alpha virt. eigenvalues -- 0.45361 0.45758 0.46458 0.46931 0.47553 Alpha virt. eigenvalues -- 0.48192 0.48498 0.48781 0.49252 0.50112 Alpha virt. eigenvalues -- 0.50598 0.51127 0.52022 0.52271 0.52743 Alpha virt. eigenvalues -- 0.53653 0.53729 0.54388 0.55183 0.55800 Alpha virt. eigenvalues -- 0.55951 0.57288 0.57339 0.58113 0.58907 Alpha virt. eigenvalues -- 0.59286 0.60005 0.60553 0.60611 0.61606 Alpha virt. eigenvalues -- 0.62987 0.63338 0.63723 0.63989 0.65177 Alpha virt. eigenvalues -- 0.65810 0.67462 0.68347 0.69361 0.69755 Alpha virt. eigenvalues -- 0.70350 0.70958 0.71909 0.72383 0.73473 Alpha virt. eigenvalues -- 0.73931 0.74248 0.75267 0.76352 0.76521 Alpha virt. eigenvalues -- 0.77554 0.77920 0.78631 0.80047 0.80465 Alpha virt. eigenvalues -- 0.81209 0.81668 0.81792 0.82020 0.82764 Alpha virt. eigenvalues -- 0.83735 0.84361 0.85019 0.85524 0.86526 Alpha virt. eigenvalues -- 0.86664 0.87466 0.87827 0.88081 0.89910 Alpha virt. eigenvalues -- 0.90546 0.91307 0.91425 0.92037 0.92255 Alpha virt. eigenvalues -- 0.92963 0.93165 0.93685 0.94906 0.95231 Alpha virt. eigenvalues -- 0.95859 0.96513 0.97261 0.97642 0.98688 Alpha virt. eigenvalues -- 0.99333 1.00130 1.00396 1.01163 1.02403 Alpha virt. eigenvalues -- 1.02866 1.03047 1.04328 1.04854 1.05607 Alpha virt. eigenvalues -- 1.06142 1.07095 1.07504 1.07835 1.09128 Alpha virt. eigenvalues -- 1.09761 1.10670 1.11010 1.11721 1.12261 Alpha virt. eigenvalues -- 1.12862 1.13399 1.14568 1.15155 1.15668 Alpha virt. eigenvalues -- 1.16012 1.16495 1.17122 1.17603 1.18861 Alpha virt. eigenvalues -- 1.19812 1.20236 1.20653 1.21491 1.23360 Alpha virt. eigenvalues -- 1.24785 1.25040 1.25732 1.26302 1.27167 Alpha virt. eigenvalues -- 1.27909 1.28641 1.30010 1.30462 1.31177 Alpha virt. eigenvalues -- 1.31416 1.32467 1.32674 1.34397 1.34987 Alpha virt. eigenvalues -- 1.35565 1.35854 1.36500 1.37479 1.37839 Alpha virt. eigenvalues -- 1.39292 1.40454 1.41361 1.42205 1.43420 Alpha virt. eigenvalues -- 1.44923 1.45488 1.45664 1.46397 1.47464 Alpha virt. eigenvalues -- 1.48714 1.49113 1.49938 1.50605 1.50877 Alpha virt. eigenvalues -- 1.51826 1.52744 1.53301 1.54594 1.54957 Alpha virt. eigenvalues -- 1.55924 1.56340 1.56926 1.57348 1.58317 Alpha virt. eigenvalues -- 1.59206 1.59464 1.60267 1.60821 1.61281 Alpha virt. eigenvalues -- 1.61873 1.62024 1.63226 1.63787 1.64972 Alpha virt. eigenvalues -- 1.65886 1.66263 1.66921 1.68414 1.69253 Alpha virt. eigenvalues -- 1.70091 1.70583 1.70925 1.71931 1.72193 Alpha virt. eigenvalues -- 1.73948 1.74694 1.75084 1.75624 1.77255 Alpha virt. eigenvalues -- 1.77562 1.78369 1.80042 1.80444 1.82172 Alpha virt. eigenvalues -- 1.82342 1.83038 1.83626 1.84039 1.85542 Alpha virt. eigenvalues -- 1.85947 1.87178 1.89495 1.89989 1.90137 Alpha virt. eigenvalues -- 1.90836 1.91555 1.92499 1.94333 1.95265 Alpha virt. eigenvalues -- 1.95614 1.96799 1.97188 1.98812 1.99346 Alpha virt. eigenvalues -- 2.01152 2.02769 2.03310 2.05894 2.06679 Alpha virt. eigenvalues -- 2.07611 2.08699 2.09747 2.10607 2.12030 Alpha virt. eigenvalues -- 2.12718 2.13661 2.14968 2.15659 2.17153 Alpha virt. eigenvalues -- 2.18105 2.18903 2.19199 2.21225 2.21894 Alpha virt. eigenvalues -- 2.22352 2.24398 2.25460 2.26659 2.27012 Alpha virt. eigenvalues -- 2.28110 2.28992 2.31491 2.32779 2.32970 Alpha virt. eigenvalues -- 2.34081 2.35361 2.35675 2.36671 2.38552 Alpha virt. eigenvalues -- 2.39346 2.39865 2.42495 2.44215 2.44853 Alpha virt. eigenvalues -- 2.45499 2.48488 2.50042 2.51740 2.52450 Alpha virt. eigenvalues -- 2.54677 2.55444 2.56987 2.58724 2.60635 Alpha virt. eigenvalues -- 2.62456 2.62872 2.64430 2.65970 2.68302 Alpha virt. eigenvalues -- 2.69437 2.71283 2.72582 2.73414 2.74751 Alpha virt. eigenvalues -- 2.76448 2.79811 2.81232 2.82324 2.82416 Alpha virt. eigenvalues -- 2.85835 2.87418 2.89853 2.91859 2.92317 Alpha virt. eigenvalues -- 2.94474 2.98383 2.99737 3.01083 3.03014 Alpha virt. eigenvalues -- 3.05660 3.07512 3.09603 3.10325 3.11489 Alpha virt. eigenvalues -- 3.16958 3.17613 3.21017 3.22618 3.22723 Alpha virt. eigenvalues -- 3.23533 3.25948 3.27323 3.29207 3.30294 Alpha virt. eigenvalues -- 3.30744 3.32147 3.33943 3.35208 3.36775 Alpha virt. eigenvalues -- 3.37457 3.38513 3.40187 3.40814 3.42554 Alpha virt. eigenvalues -- 3.43722 3.44596 3.46580 3.47548 3.48517 Alpha virt. eigenvalues -- 3.49096 3.51881 3.52911 3.54180 3.55081 Alpha virt. eigenvalues -- 3.56341 3.57359 3.58686 3.60828 3.61581 Alpha virt. eigenvalues -- 3.63872 3.65290 3.67885 3.68788 3.69173 Alpha virt. eigenvalues -- 3.69558 3.70259 3.72465 3.73802 3.74637 Alpha virt. eigenvalues -- 3.75375 3.77155 3.77748 3.79607 3.81015 Alpha virt. eigenvalues -- 3.81315 3.82650 3.84248 3.85568 3.86744 Alpha virt. eigenvalues -- 3.87813 3.89043 3.91654 3.92432 3.94476 Alpha virt. eigenvalues -- 3.95698 3.96360 3.97932 3.99817 4.00570 Alpha virt. eigenvalues -- 4.01480 4.02424 4.04378 4.05560 4.06724 Alpha virt. eigenvalues -- 4.09701 4.10772 4.11159 4.11862 4.13019 Alpha virt. eigenvalues -- 4.14429 4.17154 4.18361 4.19116 4.22307 Alpha virt. eigenvalues -- 4.22515 4.23573 4.24184 4.27115 4.28820 Alpha virt. eigenvalues -- 4.29515 4.30455 4.32563 4.33391 4.34767 Alpha virt. eigenvalues -- 4.37090 4.37642 4.39320 4.40212 4.40615 Alpha virt. eigenvalues -- 4.41920 4.43016 4.46742 4.47289 4.49574 Alpha virt. eigenvalues -- 4.50405 4.51095 4.51478 4.54046 4.56903 Alpha virt. eigenvalues -- 4.57515 4.59659 4.60759 4.61933 4.63834 Alpha virt. eigenvalues -- 4.64802 4.65416 4.67188 4.67765 4.68605 Alpha virt. eigenvalues -- 4.71522 4.73810 4.75845 4.77207 4.78864 Alpha virt. eigenvalues -- 4.81174 4.81335 4.86057 4.86562 4.89153 Alpha virt. eigenvalues -- 4.89717 4.92757 4.93596 4.94174 4.96923 Alpha virt. eigenvalues -- 4.97270 5.00167 5.00635 5.03426 5.04039 Alpha virt. eigenvalues -- 5.05762 5.07428 5.09215 5.10797 5.11150 Alpha virt. eigenvalues -- 5.12520 5.15352 5.16050 5.18015 5.20287 Alpha virt. eigenvalues -- 5.20799 5.21090 5.22035 5.23141 5.25233 Alpha virt. eigenvalues -- 5.26796 5.31204 5.32566 5.36318 5.38298 Alpha virt. eigenvalues -- 5.41270 5.42232 5.45016 5.46133 5.46365 Alpha virt. eigenvalues -- 5.49602 5.50786 5.54380 5.58875 5.61538 Alpha virt. eigenvalues -- 5.64065 5.65887 5.68643 5.69600 5.72642 Alpha virt. eigenvalues -- 5.76851 5.79877 5.86556 5.88253 5.89706 Alpha virt. eigenvalues -- 5.93982 5.95910 5.96538 5.99984 6.00163 Alpha virt. eigenvalues -- 6.02609 6.05447 6.06736 6.10159 6.13723 Alpha virt. eigenvalues -- 6.19135 6.25844 6.26870 6.28003 6.33663 Alpha virt. eigenvalues -- 6.34628 6.42408 6.45824 6.47015 6.50979 Alpha virt. eigenvalues -- 6.52472 6.53492 6.57249 6.57863 6.60757 Alpha virt. eigenvalues -- 6.62312 6.65543 6.65908 6.67532 6.70424 Alpha virt. eigenvalues -- 6.73360 6.75486 6.76655 6.81568 6.84407 Alpha virt. eigenvalues -- 6.85376 6.91977 6.93118 6.95105 6.96165 Alpha virt. eigenvalues -- 6.97247 7.00204 7.02867 7.04527 7.04848 Alpha virt. eigenvalues -- 7.08994 7.10022 7.14650 7.16369 7.19624 Alpha virt. eigenvalues -- 7.24218 7.32275 7.35889 7.37328 7.44891 Alpha virt. eigenvalues -- 7.52936 7.56533 7.59503 7.68171 7.70080 Alpha virt. eigenvalues -- 7.89571 7.92686 8.01412 8.16053 8.33637 Alpha virt. eigenvalues -- 8.43124 14.19539 15.04193 15.52118 15.58807 Alpha virt. eigenvalues -- 17.20306 17.56044 17.99963 18.65726 19.40911 Beta occ. eigenvalues -- -19.34752 -19.33299 -19.32117 -19.29514 -10.36467 Beta occ. eigenvalues -- -10.35666 -10.30159 -10.29132 -10.28683 -1.25986 Beta occ. eigenvalues -- -1.23999 -1.05458 -0.96737 -0.89835 -0.85129 Beta occ. eigenvalues -- -0.78810 -0.73738 -0.67347 -0.63470 -0.62457 Beta occ. eigenvalues -- -0.59735 -0.57068 -0.56056 -0.54765 -0.50848 Beta occ. eigenvalues -- -0.50182 -0.49131 -0.48165 -0.46470 -0.46144 Beta occ. eigenvalues -- -0.45621 -0.44049 -0.41552 -0.40794 -0.37223 Beta occ. eigenvalues -- -0.32252 Beta virt. eigenvalues -- -0.05997 0.02410 0.03474 0.03715 0.04448 Beta virt. eigenvalues -- 0.05424 0.05602 0.05833 0.06298 0.07067 Beta virt. eigenvalues -- 0.07687 0.08247 0.08857 0.09660 0.10584 Beta virt. eigenvalues -- 0.11084 0.11663 0.12042 0.12227 0.12347 Beta virt. eigenvalues -- 0.13236 0.13787 0.14226 0.14412 0.15026 Beta virt. eigenvalues -- 0.15314 0.15641 0.16028 0.16532 0.16888 Beta virt. eigenvalues -- 0.17183 0.18545 0.19166 0.19629 0.20272 Beta virt. eigenvalues -- 0.20647 0.21479 0.21729 0.22522 0.22676 Beta virt. eigenvalues -- 0.23340 0.23969 0.24622 0.24855 0.25231 Beta virt. eigenvalues -- 0.25586 0.26370 0.26458 0.27303 0.27511 Beta virt. eigenvalues -- 0.28088 0.28543 0.29032 0.29605 0.30230 Beta virt. eigenvalues -- 0.31066 0.31307 0.32573 0.32812 0.32964 Beta virt. eigenvalues -- 0.33491 0.34150 0.34287 0.35199 0.35426 Beta virt. eigenvalues -- 0.35968 0.36195 0.36887 0.37076 0.37663 Beta virt. eigenvalues -- 0.38122 0.38736 0.39216 0.39785 0.39922 Beta virt. eigenvalues -- 0.40101 0.40739 0.40884 0.41323 0.42361 Beta virt. eigenvalues -- 0.42659 0.43038 0.43464 0.44354 0.44901 Beta virt. eigenvalues -- 0.45158 0.45537 0.45859 0.46518 0.46990 Beta virt. eigenvalues -- 0.47687 0.48419 0.48569 0.48846 0.49318 Beta virt. eigenvalues -- 0.50233 0.50704 0.51406 0.52284 0.52445 Beta virt. eigenvalues -- 0.52815 0.53698 0.53771 0.54470 0.55281 Beta virt. eigenvalues -- 0.55882 0.56113 0.57366 0.57482 0.58210 Beta virt. eigenvalues -- 0.59000 0.59481 0.60077 0.60641 0.60728 Beta virt. eigenvalues -- 0.61672 0.63097 0.63509 0.63853 0.64090 Beta virt. eigenvalues -- 0.65210 0.65911 0.67589 0.68424 0.69447 Beta virt. eigenvalues -- 0.69820 0.70432 0.71024 0.72023 0.72479 Beta virt. eigenvalues -- 0.73586 0.74017 0.74346 0.75367 0.76443 Beta virt. eigenvalues -- 0.76624 0.77624 0.77993 0.78735 0.80157 Beta virt. eigenvalues -- 0.80559 0.81257 0.81752 0.81877 0.82080 Beta virt. eigenvalues -- 0.82849 0.83979 0.84545 0.85096 0.85591 Beta virt. eigenvalues -- 0.86632 0.86725 0.87552 0.87896 0.88146 Beta virt. eigenvalues -- 0.90050 0.90640 0.91454 0.91566 0.92236 Beta virt. eigenvalues -- 0.92367 0.92984 0.93249 0.93731 0.94959 Beta virt. eigenvalues -- 0.95314 0.95936 0.96627 0.97348 0.97734 Beta virt. eigenvalues -- 0.98897 0.99463 1.00249 1.00566 1.01242 Beta virt. eigenvalues -- 1.02502 1.02948 1.03222 1.04395 1.04935 Beta virt. eigenvalues -- 1.05708 1.06253 1.07226 1.07611 1.07970 Beta virt. eigenvalues -- 1.09273 1.09822 1.10765 1.11101 1.11805 Beta virt. eigenvalues -- 1.12391 1.12957 1.13486 1.14660 1.15212 Beta virt. eigenvalues -- 1.15770 1.16106 1.16614 1.17194 1.17692 Beta virt. eigenvalues -- 1.18916 1.19896 1.20356 1.20733 1.21543 Beta virt. eigenvalues -- 1.23454 1.24943 1.25126 1.25831 1.26362 Beta virt. eigenvalues -- 1.27257 1.28004 1.28720 1.30073 1.30553 Beta virt. eigenvalues -- 1.31276 1.31458 1.32567 1.32819 1.34423 Beta virt. eigenvalues -- 1.35067 1.35666 1.35938 1.36606 1.37530 Beta virt. eigenvalues -- 1.37906 1.39385 1.40549 1.41509 1.42297 Beta virt. eigenvalues -- 1.43504 1.45024 1.45614 1.45761 1.46492 Beta virt. eigenvalues -- 1.47544 1.48853 1.49243 1.50062 1.50747 Beta virt. eigenvalues -- 1.51017 1.51939 1.52815 1.53455 1.54740 Beta virt. eigenvalues -- 1.54996 1.56102 1.56394 1.57078 1.57464 Beta virt. eigenvalues -- 1.58504 1.59329 1.59596 1.60344 1.60908 Beta virt. eigenvalues -- 1.61468 1.61970 1.62172 1.63349 1.63902 Beta virt. eigenvalues -- 1.65092 1.66006 1.66338 1.67021 1.68501 Beta virt. eigenvalues -- 1.69509 1.70206 1.70866 1.70995 1.72069 Beta virt. eigenvalues -- 1.72288 1.74032 1.74901 1.75238 1.75730 Beta virt. eigenvalues -- 1.77407 1.77713 1.78628 1.80185 1.80721 Beta virt. eigenvalues -- 1.82279 1.82508 1.83197 1.83863 1.84166 Beta virt. eigenvalues -- 1.85732 1.86138 1.87312 1.89606 1.90178 Beta virt. eigenvalues -- 1.90323 1.90986 1.91724 1.92795 1.94467 Beta virt. eigenvalues -- 1.95421 1.95762 1.96918 1.97326 1.99164 Beta virt. eigenvalues -- 1.99617 2.01414 2.03022 2.03440 2.06100 Beta virt. eigenvalues -- 2.06845 2.07801 2.08898 2.09880 2.10809 Beta virt. eigenvalues -- 2.12127 2.12866 2.13739 2.15061 2.15935 Beta virt. eigenvalues -- 2.17266 2.18243 2.19137 2.19354 2.21393 Beta virt. eigenvalues -- 2.22110 2.22525 2.24578 2.25690 2.26860 Beta virt. eigenvalues -- 2.27457 2.28474 2.29315 2.31654 2.32935 Beta virt. eigenvalues -- 2.33325 2.34309 2.35524 2.36024 2.36978 Beta virt. eigenvalues -- 2.38918 2.39696 2.40118 2.42684 2.44401 Beta virt. eigenvalues -- 2.45088 2.45788 2.48710 2.50352 2.52042 Beta virt. eigenvalues -- 2.52668 2.55003 2.55637 2.57286 2.59051 Beta virt. eigenvalues -- 2.60883 2.62670 2.63082 2.64688 2.66236 Beta virt. eigenvalues -- 2.68540 2.69630 2.71505 2.72987 2.73754 Beta virt. eigenvalues -- 2.74976 2.76782 2.80060 2.81567 2.82640 Beta virt. eigenvalues -- 2.82767 2.86049 2.87621 2.90293 2.92107 Beta virt. eigenvalues -- 2.92614 2.94776 2.98644 3.00015 3.01533 Beta virt. eigenvalues -- 3.03563 3.05994 3.07798 3.09895 3.10638 Beta virt. eigenvalues -- 3.11648 3.17340 3.18056 3.21351 3.22861 Beta virt. eigenvalues -- 3.22962 3.23858 3.26139 3.27671 3.29512 Beta virt. eigenvalues -- 3.30478 3.30970 3.32382 3.34221 3.35483 Beta virt. eigenvalues -- 3.37134 3.37743 3.38778 3.40491 3.41218 Beta virt. eigenvalues -- 3.42793 3.44050 3.44790 3.46704 3.47678 Beta virt. eigenvalues -- 3.48850 3.49369 3.51997 3.53389 3.54407 Beta virt. eigenvalues -- 3.55245 3.56637 3.57530 3.58963 3.60999 Beta virt. eigenvalues -- 3.61899 3.64216 3.65452 3.68202 3.68983 Beta virt. eigenvalues -- 3.69364 3.69843 3.70517 3.72608 3.74006 Beta virt. eigenvalues -- 3.74957 3.75505 3.77278 3.77864 3.79960 Beta virt. eigenvalues -- 3.81364 3.81805 3.82891 3.84651 3.85984 Beta virt. eigenvalues -- 3.87080 3.88085 3.89283 3.91924 3.92657 Beta virt. eigenvalues -- 3.94865 3.96117 3.96646 3.98174 4.00053 Beta virt. eigenvalues -- 4.00864 4.01715 4.02663 4.04594 4.05718 Beta virt. eigenvalues -- 4.06908 4.09861 4.11073 4.11479 4.12104 Beta virt. eigenvalues -- 4.13337 4.14711 4.17359 4.18648 4.19317 Beta virt. eigenvalues -- 4.22497 4.22995 4.23816 4.24464 4.27570 Beta virt. eigenvalues -- 4.29088 4.29847 4.30658 4.32827 4.33752 Beta virt. eigenvalues -- 4.34995 4.37321 4.38347 4.39391 4.40557 Beta virt. eigenvalues -- 4.40757 4.42303 4.43380 4.46977 4.47585 Beta virt. eigenvalues -- 4.49816 4.50545 4.51373 4.51863 4.54418 Beta virt. eigenvalues -- 4.57053 4.57610 4.59800 4.60918 4.62122 Beta virt. eigenvalues -- 4.64041 4.64976 4.65476 4.67402 4.67970 Beta virt. eigenvalues -- 4.68780 4.71752 4.74059 4.76237 4.77363 Beta virt. eigenvalues -- 4.79081 4.81319 4.81415 4.86197 4.86892 Beta virt. eigenvalues -- 4.89301 4.89912 4.93089 4.93774 4.94381 Beta virt. eigenvalues -- 4.97016 4.97394 5.00365 5.00801 5.03620 Beta virt. eigenvalues -- 5.04285 5.05856 5.07606 5.09337 5.10904 Beta virt. eigenvalues -- 5.11323 5.12694 5.15462 5.16215 5.18165 Beta virt. eigenvalues -- 5.20430 5.20903 5.21345 5.22133 5.23297 Beta virt. eigenvalues -- 5.25330 5.26916 5.31369 5.32762 5.36452 Beta virt. eigenvalues -- 5.38497 5.41447 5.42332 5.45211 5.46336 Beta virt. eigenvalues -- 5.46575 5.49728 5.50926 5.54599 5.58979 Beta virt. eigenvalues -- 5.61781 5.64202 5.66123 5.68999 5.70345 Beta virt. eigenvalues -- 5.72995 5.77023 5.80120 5.86771 5.88575 Beta virt. eigenvalues -- 5.90512 5.94204 5.95981 5.96628 6.00173 Beta virt. eigenvalues -- 6.00226 6.02923 6.05626 6.07111 6.10346 Beta virt. eigenvalues -- 6.14276 6.20144 6.26137 6.27382 6.28456 Beta virt. eigenvalues -- 6.34077 6.34875 6.43182 6.46098 6.47431 Beta virt. eigenvalues -- 6.51279 6.52570 6.53878 6.57589 6.58340 Beta virt. eigenvalues -- 6.61323 6.63422 6.65963 6.66928 6.68378 Beta virt. eigenvalues -- 6.71155 6.73988 6.75971 6.77628 6.82436 Beta virt. eigenvalues -- 6.84721 6.85743 6.92402 6.93670 6.95917 Beta virt. eigenvalues -- 6.97419 6.97889 7.01284 7.03805 7.05470 Beta virt. eigenvalues -- 7.06275 7.09489 7.10784 7.16247 7.17048 Beta virt. eigenvalues -- 7.20680 7.25507 7.33276 7.37070 7.37997 Beta virt. eigenvalues -- 7.45926 7.54331 7.56954 7.60055 7.68953 Beta virt. eigenvalues -- 7.71514 7.89955 7.93774 8.03039 8.16325 Beta virt. eigenvalues -- 8.33917 8.43659 14.20960 15.04499 15.52433 Beta virt. eigenvalues -- 15.59019 17.20491 17.56151 18.00266 18.65992 Beta virt. eigenvalues -- 19.41111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.136659 0.342886 0.355244 0.497775 -0.210875 -0.113213 2 H 0.342886 0.468359 -0.010724 -0.035861 -0.009928 0.013365 3 H 0.355244 -0.010724 0.338794 -0.000620 0.038625 -0.004445 4 H 0.497775 -0.035861 -0.000620 0.466836 -0.084011 -0.035658 5 C -0.210875 -0.009928 0.038625 -0.084011 5.739033 0.393235 6 H -0.113213 0.013365 -0.004445 -0.035658 0.393235 0.597771 7 C -0.025888 -0.063256 -0.027129 0.023179 -0.084155 -0.113890 8 H 0.008099 -0.006682 -0.001429 0.006990 -0.096832 -0.099401 9 C -0.014649 0.003951 0.013540 -0.005046 0.014564 0.032005 10 H -0.000544 -0.002558 -0.002337 -0.004418 0.032750 0.005824 11 H -0.027399 -0.023099 0.000410 0.003303 -0.033864 -0.008468 12 C -0.006990 0.004850 0.000215 -0.000220 -0.033144 0.001500 13 H 0.000045 0.000243 0.000062 0.000126 0.004813 -0.000005 14 H 0.000615 0.000673 -0.000099 -0.000088 -0.000580 0.000234 15 H 0.002139 0.000636 0.000214 -0.000043 -0.002216 0.000943 16 O 0.052839 0.020092 -0.001202 -0.001925 -0.089381 -0.065719 17 O -0.018452 -0.002389 -0.000869 0.002397 -0.009482 0.000350 18 H 0.000977 -0.000197 0.000224 -0.000126 -0.008843 0.001576 19 O 0.034656 0.012699 0.011010 -0.004548 0.060071 0.022989 20 O 0.004512 -0.003681 -0.002378 0.001744 0.004710 -0.020051 7 8 9 10 11 12 1 C -0.025888 0.008099 -0.014649 -0.000544 -0.027399 -0.006990 2 H -0.063256 -0.006682 0.003951 -0.002558 -0.023099 0.004850 3 H -0.027129 -0.001429 0.013540 -0.002337 0.000410 0.000215 4 H 0.023179 0.006990 -0.005046 -0.004418 0.003303 -0.000220 5 C -0.084155 -0.096832 0.014564 0.032750 -0.033864 -0.033144 6 H -0.113890 -0.099401 0.032005 0.005824 -0.008468 0.001500 7 C 6.455288 -0.019526 -0.050951 -0.124705 0.000637 0.079990 8 H -0.019526 0.849543 -0.143991 -0.026547 0.049042 -0.054620 9 C -0.050951 -0.143991 5.865262 0.328729 0.384999 -0.186869 10 H -0.124705 -0.026547 0.328729 0.644458 -0.044010 -0.171913 11 H 0.000637 0.049042 0.384999 -0.044010 0.540976 -0.112136 12 C 0.079990 -0.054620 -0.186869 -0.171913 -0.112136 6.438519 13 H -0.031087 -0.008047 0.008664 0.006884 -0.005527 0.355593 14 H 0.009479 -0.002909 -0.058578 -0.006069 -0.015546 0.492193 15 H -0.016850 -0.024064 0.015981 -0.017134 -0.008734 0.415513 16 O 0.012482 -0.050649 0.026761 -0.013382 -0.000830 0.011192 17 O -0.141536 0.044103 0.018356 0.021513 -0.002354 0.003940 18 H 0.029625 -0.012476 0.009645 0.002958 -0.002471 0.000511 19 O -0.555043 0.075637 -0.003769 -0.009760 -0.020047 0.044988 20 O -0.133230 0.006822 -0.031055 0.031992 0.031266 -0.067618 13 14 15 16 17 18 1 C 0.000045 0.000615 0.002139 0.052839 -0.018452 0.000977 2 H 0.000243 0.000673 0.000636 0.020092 -0.002389 -0.000197 3 H 0.000062 -0.000099 0.000214 -0.001202 -0.000869 0.000224 4 H 0.000126 -0.000088 -0.000043 -0.001925 0.002397 -0.000126 5 C 0.004813 -0.000580 -0.002216 -0.089381 -0.009482 -0.008843 6 H -0.000005 0.000234 0.000943 -0.065719 0.000350 0.001576 7 C -0.031087 0.009479 -0.016850 0.012482 -0.141536 0.029625 8 H -0.008047 -0.002909 -0.024064 -0.050649 0.044103 -0.012476 9 C 0.008664 -0.058578 0.015981 0.026761 0.018356 0.009645 10 H 0.006884 -0.006069 -0.017134 -0.013382 0.021513 0.002958 11 H -0.005527 -0.015546 -0.008734 -0.000830 -0.002354 -0.002471 12 C 0.355593 0.492193 0.415513 0.011192 0.003940 0.000511 13 H 0.334668 0.002832 0.007128 -0.000531 0.001513 0.003346 14 H 0.002832 0.356769 -0.000634 0.000364 0.001356 -0.000244 15 H 0.007128 -0.000634 0.364926 0.004885 0.006199 0.001298 16 O -0.000531 0.000364 0.004885 8.770501 -0.223501 0.000680 17 O 0.001513 0.001356 0.006199 -0.223501 8.825880 -0.000500 18 H 0.003346 -0.000244 0.001298 0.000680 -0.000500 0.656770 19 O 0.007665 0.001565 -0.006784 0.011712 -0.002315 0.030963 20 O 0.001959 -0.001909 -0.003916 -0.001446 -0.001308 0.134047 19 20 1 C 0.034656 0.004512 2 H 0.012699 -0.003681 3 H 0.011010 -0.002378 4 H -0.004548 0.001744 5 C 0.060071 0.004710 6 H 0.022989 -0.020051 7 C -0.555043 -0.133230 8 H 0.075637 0.006822 9 C -0.003769 -0.031055 10 H -0.009760 0.031992 11 H -0.020047 0.031266 12 C 0.044988 -0.067618 13 H 0.007665 0.001959 14 H 0.001565 -0.001909 15 H -0.006784 -0.003916 16 O 0.011712 -0.001446 17 O -0.002315 -0.001308 18 H 0.030963 0.134047 19 O 9.154953 -0.189670 20 O -0.189670 8.503827 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006139 -0.006363 -0.001244 0.005534 0.005637 -0.003640 2 H -0.006363 -0.002140 0.000250 -0.000162 0.006172 0.000961 3 H -0.001244 0.000250 0.005085 -0.000972 0.002874 -0.003321 4 H 0.005534 -0.000162 -0.000972 0.001854 -0.001656 -0.000441 5 C 0.005637 0.006172 0.002874 -0.001656 0.003020 -0.009639 6 H -0.003640 0.000961 -0.003321 -0.000441 -0.009639 0.018035 7 C 0.007712 0.002120 -0.003686 -0.000251 -0.010190 -0.007870 8 H -0.002991 -0.001266 0.000033 -0.000367 0.013113 -0.006203 9 C -0.000662 -0.000174 0.002000 0.000291 0.009826 -0.002644 10 H -0.000953 -0.000253 -0.000794 -0.000097 0.001248 0.001552 11 H 0.000172 -0.000009 0.000201 -0.000033 0.001364 0.000148 12 C -0.000524 -0.000174 -0.000164 0.000051 -0.002439 0.000219 13 H -0.000125 -0.000007 -0.000141 0.000027 0.000171 0.000078 14 H -0.000016 -0.000009 -0.000020 -0.000003 -0.000108 0.000061 15 H -0.000388 -0.000137 -0.000049 0.000031 0.000673 -0.000087 16 O 0.002516 -0.000215 -0.000896 0.000861 -0.007232 -0.002483 17 O 0.001314 0.001134 -0.000799 -0.000480 0.008574 0.015642 18 H 0.000010 0.000007 0.000139 -0.000027 0.000190 -0.000193 19 O -0.001392 -0.000541 0.000362 0.000264 0.004171 -0.005885 20 O 0.001556 0.000305 0.000318 -0.000117 -0.002193 0.000191 7 8 9 10 11 12 1 C 0.007712 -0.002991 -0.000662 -0.000953 0.000172 -0.000524 2 H 0.002120 -0.001266 -0.000174 -0.000253 -0.000009 -0.000174 3 H -0.003686 0.000033 0.002000 -0.000794 0.000201 -0.000164 4 H -0.000251 -0.000367 0.000291 -0.000097 -0.000033 0.000051 5 C -0.010190 0.013113 0.009826 0.001248 0.001364 -0.002439 6 H -0.007870 -0.006203 -0.002644 0.001552 0.000148 0.000219 7 C 0.642373 0.015609 -0.034311 -0.026434 -0.007308 0.022490 8 H 0.015609 -0.077666 -0.000882 0.004959 -0.001141 0.000949 9 C -0.034311 -0.000882 -0.003220 -0.009802 0.008823 -0.008930 10 H -0.026434 0.004959 -0.009802 0.028925 0.000952 -0.010425 11 H -0.007308 -0.001141 0.008823 0.000952 0.006239 0.001018 12 C 0.022490 0.000949 -0.008930 -0.010425 0.001018 0.024673 13 H -0.007750 0.001279 0.002040 0.002394 0.000470 -0.005538 14 H 0.001665 -0.000177 -0.002155 -0.001274 0.000161 0.002387 15 H -0.007550 -0.000667 0.003048 0.002067 0.000183 -0.002153 16 O 0.012230 0.004328 -0.000525 -0.005929 -0.000282 0.000917 17 O -0.083782 -0.052358 -0.000853 0.009817 0.000318 -0.001778 18 H 0.002542 0.000122 -0.000219 -0.000235 -0.000339 0.000172 19 O -0.025920 0.001467 0.001288 0.000999 0.003839 -0.004895 20 O 0.003691 -0.003729 0.002592 -0.000590 -0.002923 0.000540 13 14 15 16 17 18 1 C -0.000125 -0.000016 -0.000388 0.002516 0.001314 0.000010 2 H -0.000007 -0.000009 -0.000137 -0.000215 0.001134 0.000007 3 H -0.000141 -0.000020 -0.000049 -0.000896 -0.000799 0.000139 4 H 0.000027 -0.000003 0.000031 0.000861 -0.000480 -0.000027 5 C 0.000171 -0.000108 0.000673 -0.007232 0.008574 0.000190 6 H 0.000078 0.000061 -0.000087 -0.002483 0.015642 -0.000193 7 C -0.007750 0.001665 -0.007550 0.012230 -0.083782 0.002542 8 H 0.001279 -0.000177 -0.000667 0.004328 -0.052358 0.000122 9 C 0.002040 -0.002155 0.003048 -0.000525 -0.000853 -0.000219 10 H 0.002394 -0.001274 0.002067 -0.005929 0.009817 -0.000235 11 H 0.000470 0.000161 0.000183 -0.000282 0.000318 -0.000339 12 C -0.005538 0.002387 -0.002153 0.000917 -0.001778 0.000172 13 H 0.002496 -0.000333 0.000826 -0.000360 0.001424 -0.001087 14 H -0.000333 0.000272 0.000245 0.000020 0.000006 0.000036 15 H 0.000826 0.000245 0.000810 -0.000566 0.001598 -0.000180 16 O -0.000360 0.000020 -0.000566 0.103036 -0.046002 0.000036 17 O 0.001424 0.000006 0.001598 -0.046002 0.575375 -0.000294 18 H -0.001087 0.000036 -0.000180 0.000036 -0.000294 -0.005267 19 O 0.004926 -0.000214 0.001361 -0.001415 0.000577 -0.010942 20 O -0.001998 -0.000072 -0.000304 0.000603 -0.001688 0.009409 19 20 1 C -0.001392 0.001556 2 H -0.000541 0.000305 3 H 0.000362 0.000318 4 H 0.000264 -0.000117 5 C 0.004171 -0.002193 6 H -0.005885 0.000191 7 C -0.025920 0.003691 8 H 0.001467 -0.003729 9 C 0.001288 0.002592 10 H 0.000999 -0.000590 11 H 0.003839 -0.002923 12 C -0.004895 0.000540 13 H 0.004926 -0.001998 14 H -0.000214 -0.000072 15 H 0.001361 -0.000304 16 O -0.001415 0.000603 17 O 0.000577 -0.001688 18 H -0.010942 0.009409 19 O 0.096754 -0.015389 20 O -0.015389 0.069049 Mulliken charges and spin densities: 1 2 1 C -1.018433 0.012291 2 H 0.290621 -0.000500 3 H 0.292893 -0.000821 4 H 0.170214 0.004310 5 C 0.375511 0.023575 6 H 0.391057 -0.005519 7 C 0.776566 0.495380 8 H 0.506938 -0.105589 9 C -0.227550 -0.034469 10 H 0.348269 -0.003873 11 H 0.293852 0.011854 12 C -1.215493 0.016395 13 H 0.309656 -0.001206 14 H 0.220576 0.000473 15 H 0.260514 -0.001238 16 O -0.462940 0.058644 17 O -0.522901 0.427746 18 H 0.152238 -0.006119 19 O -0.676971 0.049414 20 O -0.264616 0.059252 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.264705 0.015280 5 C 0.766568 0.018056 7 C 0.776566 0.495380 9 C 0.414571 -0.026488 12 C -0.424747 0.014424 16 O -0.462940 0.058644 17 O -0.015963 0.322156 19 O -0.676971 0.049414 20 O -0.112378 0.053133 APT charges: 1 1 C 0.046704 2 H 0.007049 3 H 0.022060 4 H -0.000856 5 C 0.244077 6 H -0.046995 7 C 0.610547 8 H -0.242198 9 C -0.015079 10 H 0.014894 11 H -0.008240 12 C 0.080474 13 H -0.014255 14 H -0.018245 15 H -0.002698 16 O -0.298473 17 O 0.010892 18 H 0.293263 19 O -0.292876 20 O -0.390044 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.074957 5 C 0.197082 7 C 0.610547 9 C -0.008425 12 C 0.045276 16 O -0.298473 17 O -0.231306 19 O -0.292876 20 O -0.096781 Electronic spatial extent (au): = 1290.7414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9962 Y= -1.5423 Z= 1.2344 Tot= 3.5888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4931 YY= -57.2630 ZZ= -54.7871 XY= -5.4855 XZ= 3.4223 YZ= 1.3011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3546 YY= -2.4153 ZZ= 0.0607 XY= -5.4855 XZ= 3.4223 YZ= 1.3011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4289 YYY= -3.7134 ZZZ= -4.6308 XYY= -2.1080 XXY= -17.1265 XXZ= -9.2220 XZZ= -4.5023 YZZ= -1.6483 YYZ= 0.3556 XYZ= -0.8787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.9939 YYYY= -499.1390 ZZZZ= -289.7928 XXXY= 33.1587 XXXZ= 40.9578 YYYX= 10.0795 YYYZ= 1.7638 ZZZX= 7.0309 ZZZY= 5.7894 XXYY= -221.7965 XXZZ= -178.2446 YYZZ= -128.6486 XXYZ= 15.5006 YYXZ= 6.1386 ZZXY= 5.9810 N-N= 5.131784927187D+02 E-N=-2.193191113470D+03 KE= 4.949767488279D+02 Exact polarizability: 109.911 8.602 88.179 -2.959 -4.047 76.224 Approx polarizability: 106.495 13.349 95.445 -0.944 -6.492 87.206 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00658 7.40201 2.64122 2.46904 2 H(1) -0.00029 -1.28792 -0.45956 -0.42960 3 H(1) 0.00050 2.23041 0.79587 0.74398 4 H(1) 0.00244 10.90052 3.88958 3.63602 5 C(13) -0.01665 -18.71237 -6.67704 -6.24178 6 H(1) -0.00025 -1.10240 -0.39336 -0.36772 7 C(13) 0.04138 46.52319 16.60063 15.51847 8 H(1) -0.02007 -89.70244 -32.00806 -29.92151 9 C(13) -0.01025 -11.52570 -4.11266 -3.84456 10 H(1) 0.00095 4.26315 1.52120 1.42204 11 H(1) 0.01165 52.09048 18.58718 17.37551 12 C(13) 0.00993 11.15895 3.98179 3.72223 13 H(1) -0.00023 -1.03172 -0.36814 -0.34415 14 H(1) 0.00004 0.15931 0.05685 0.05314 15 H(1) -0.00020 -0.89933 -0.32090 -0.29998 16 O(17) 0.04164 -25.24107 -9.00664 -8.41951 17 O(17) 0.02810 -17.03530 -6.07862 -5.68236 18 H(1) -0.00133 -5.95446 -2.12470 -1.98619 19 O(17) 0.07253 -43.96914 -15.68928 -14.66653 20 O(17) -0.01055 6.39417 2.28160 2.13287 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004900 -0.001992 0.006892 2 Atom -0.002037 -0.002469 0.004506 3 Atom -0.002531 0.004845 -0.002314 4 Atom 0.000895 0.000440 -0.001334 5 Atom 0.068361 -0.033871 -0.034489 6 Atom 0.000242 0.004397 -0.004639 7 Atom -0.298869 0.289425 0.009445 8 Atom 0.068970 -0.004290 -0.064680 9 Atom -0.002090 -0.000352 0.002442 10 Atom -0.004942 -0.003390 0.008332 11 Atom -0.001766 -0.003832 0.005598 12 Atom 0.009420 -0.000675 -0.008745 13 Atom 0.005488 -0.002134 -0.003354 14 Atom 0.000508 -0.000656 0.000148 15 Atom 0.001009 0.003030 -0.004039 16 Atom 0.224617 -0.125038 -0.099579 17 Atom 1.729751 -0.936200 -0.793551 18 Atom 0.013020 -0.006034 -0.006986 19 Atom 0.156594 0.051177 -0.207771 20 Atom -0.089882 0.199905 -0.110022 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006706 0.011792 -0.013501 2 Atom -0.001298 0.002503 -0.003416 3 Atom -0.000816 0.000661 -0.005137 4 Atom -0.002901 0.000995 -0.002632 5 Atom 0.011343 0.022150 -0.005653 6 Atom -0.005102 -0.004496 0.004779 7 Atom 0.015374 -0.014568 -0.426372 8 Atom 0.107513 -0.046496 -0.046821 9 Atom 0.001788 -0.009536 -0.004601 10 Atom 0.000110 -0.001827 0.005829 11 Atom 0.001308 -0.005910 -0.001390 12 Atom -0.014041 -0.002535 0.001930 13 Atom -0.002684 -0.001430 0.001072 14 Atom -0.002289 -0.002608 0.001954 15 Atom -0.005408 -0.002066 0.001060 16 Atom -0.172837 -0.247274 0.124798 17 Atom 0.209309 -0.687493 -0.055555 18 Atom 0.003878 0.009565 -0.002297 19 Atom -0.338676 0.059891 0.020024 20 Atom 0.183563 -0.034235 -0.134028 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0129 -1.735 -0.619 -0.579 -0.5951 0.4539 0.6632 1 C(13) Bbb -0.0102 -1.373 -0.490 -0.458 0.6765 0.7284 0.1084 Bcc 0.0232 3.108 1.109 1.037 0.4339 -0.5132 0.7405 Baa -0.0039 -2.094 -0.747 -0.698 0.2297 0.9238 0.3062 2 H(1) Bbb -0.0029 -1.531 -0.546 -0.511 0.9248 -0.1092 -0.3643 Bcc 0.0068 3.625 1.293 1.209 0.3032 -0.3668 0.8795 Baa -0.0050 -2.675 -0.955 -0.892 -0.0867 0.4547 0.8864 3 H(1) Bbb -0.0026 -1.396 -0.498 -0.466 0.9911 0.1294 0.0305 Bcc 0.0076 4.071 1.453 1.358 -0.1008 0.8812 -0.4619 Baa -0.0035 -1.864 -0.665 -0.622 0.2878 0.6701 0.6842 4 H(1) Bbb -0.0012 -0.630 -0.225 -0.210 0.7280 0.3111 -0.6109 Bcc 0.0047 2.494 0.890 0.832 -0.6222 0.6739 -0.3983 Baa -0.0450 -6.040 -2.155 -2.015 -0.2106 0.6045 0.7683 5 C(13) Bbb -0.0288 -3.871 -1.381 -1.291 0.0466 0.7912 -0.6097 Bcc 0.0739 9.911 3.536 3.306 0.9765 0.0926 0.1948 Baa -0.0076 -4.060 -1.449 -1.354 0.3905 -0.1924 0.9003 6 H(1) Bbb -0.0030 -1.593 -0.568 -0.531 0.7470 0.6378 -0.1877 Bcc 0.0106 5.653 2.017 1.886 -0.5381 0.7458 0.3928 Baa -0.3021 -40.543 -14.467 -13.524 0.7088 0.4003 0.5809 7 C(13) Bbb -0.2966 -39.796 -14.200 -13.275 0.7051 -0.4292 -0.5645 Bcc 0.5987 80.339 28.667 26.798 0.0234 0.8097 -0.5864 Baa -0.0929 -49.542 -17.678 -16.525 -0.2352 0.6619 0.7118 8 H(1) Bbb -0.0716 -38.194 -13.629 -12.740 0.5867 -0.4872 0.6469 Bcc 0.1644 87.736 31.306 29.265 0.7749 0.5697 -0.2737 Baa -0.0099 -1.325 -0.473 -0.442 0.7475 0.1699 0.6422 9 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 -0.3604 0.9158 0.1772 Bcc 0.0118 1.586 0.566 0.529 -0.5580 -0.3639 0.7458 Baa -0.0063 -3.372 -1.203 -1.125 -0.5475 0.7518 -0.3674 10 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 0.8303 0.5425 -0.1273 Bcc 0.0109 5.820 2.077 1.941 -0.1036 0.3748 0.9213 Baa -0.0052 -2.794 -0.997 -0.932 0.8337 -0.3735 0.4068 11 H(1) Bbb -0.0039 -2.085 -0.744 -0.695 0.2649 0.9168 0.2988 Bcc 0.0091 4.879 1.741 1.627 -0.4846 -0.1413 0.8633 Baa -0.0106 -1.417 -0.506 -0.473 0.5661 0.8203 -0.0818 12 C(13) Bbb -0.0091 -1.220 -0.435 -0.407 0.1382 0.0034 0.9904 Bcc 0.0197 2.637 0.941 0.880 0.8127 -0.5720 -0.1114 Baa -0.0040 -2.123 -0.758 -0.708 -0.0196 -0.5233 0.8519 13 H(1) Bbb -0.0026 -1.411 -0.504 -0.471 0.3496 0.7947 0.4962 Bcc 0.0066 3.535 1.261 1.179 0.9367 -0.3075 -0.1673 Baa -0.0024 -1.305 -0.466 -0.435 0.6904 0.7048 0.1633 14 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.3328 -0.5098 0.7933 Bcc 0.0046 2.480 0.885 0.827 0.6424 -0.4933 -0.5865 Baa -0.0050 -2.649 -0.945 -0.884 0.4909 0.2203 0.8429 15 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.5915 0.6260 -0.5081 Bcc 0.0079 4.218 1.505 1.407 -0.6397 0.7480 0.1770 Baa -0.2485 17.982 6.416 5.998 0.2630 -0.4786 0.8377 16 O(17) Bbb -0.1892 13.693 4.886 4.568 0.5140 0.8043 0.2981 Bcc 0.4377 -31.675 -11.302 -10.566 0.8165 -0.3522 -0.4575 Baa -0.9690 70.115 25.019 23.388 0.2353 0.1300 0.9632 17 O(17) Bbb -0.9523 68.910 24.589 22.986 -0.1048 0.9886 -0.1078 Bcc 1.9213 -139.025 -49.608 -46.374 0.9663 0.0756 -0.2462 Baa -0.0128 -6.824 -2.435 -2.276 -0.3673 0.4814 0.7959 18 H(1) Bbb -0.0044 -2.347 -0.837 -0.783 0.0759 0.8683 -0.4902 Bcc 0.0172 9.170 3.272 3.059 0.9270 0.1197 0.3554 Baa -0.2802 20.275 7.235 6.763 -0.5375 -0.5860 0.6064 19 O(17) Bbb -0.1681 12.160 4.339 4.056 0.3630 0.4883 0.7936 Bcc 0.4483 -32.435 -11.574 -10.819 0.7611 -0.6467 0.0497 Baa -0.1951 14.116 5.037 4.708 0.7071 -0.4987 -0.5012 20 O(17) Bbb -0.1356 9.813 3.502 3.273 0.5815 0.0068 0.8135 Bcc 0.3307 -23.929 -8.538 -7.982 0.4023 0.8667 -0.2948 --------------------------------------------------------------------------------- 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 ----2151.3931 -5.9278 -1.4181 -0.0010 -0.0005 -0.0005 Low frequencies --- 4.6257 61.1157 92.2599 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.7875876 125.1250624 120.9795923 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 -- -2151.3931 61.1103 92.2575 Red. masses -- 1.1170 5.4312 4.1570 Frc consts -- 3.0460 0.0120 0.0208 IR Inten -- 1164.5720 11.4383 0.8598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.14 -0.03 -0.01 0.01 0.15 0.18 2 1 0.00 0.00 0.00 -0.08 0.00 -0.01 0.10 0.30 0.11 3 1 0.00 -0.01 0.00 -0.24 0.04 0.01 -0.03 0.18 0.36 4 1 0.00 0.01 -0.02 -0.18 -0.14 -0.02 -0.01 0.09 0.17 5 6 0.00 0.02 -0.01 -0.07 -0.02 -0.01 0.00 -0.01 0.07 6 1 0.00 -0.01 0.00 -0.12 -0.03 -0.01 -0.07 -0.15 0.13 7 6 -0.02 -0.05 0.02 -0.02 0.10 0.00 0.01 0.03 0.04 8 1 0.82 0.51 -0.24 0.09 0.07 -0.02 0.03 0.00 0.02 9 6 0.00 0.01 -0.01 0.01 0.12 0.00 -0.02 -0.06 0.07 10 1 0.01 0.00 -0.01 -0.01 0.20 -0.05 -0.05 -0.03 0.07 11 1 0.00 -0.01 -0.01 0.11 0.12 0.06 0.07 -0.12 0.04 12 6 0.00 0.00 0.00 -0.10 -0.01 0.01 -0.12 -0.14 0.18 13 1 0.00 0.00 0.00 -0.09 -0.12 0.10 -0.12 -0.19 0.24 14 1 0.00 0.00 0.00 -0.08 0.02 0.00 -0.07 -0.19 0.22 15 1 0.00 0.00 0.00 -0.23 -0.02 -0.07 -0.23 -0.10 0.16 16 8 0.01 -0.02 0.02 0.03 -0.08 -0.02 0.07 -0.04 -0.11 17 8 -0.05 0.00 -0.01 0.09 -0.05 -0.01 0.05 -0.12 -0.16 18 1 -0.01 -0.01 0.00 0.00 -0.03 0.61 0.03 0.05 -0.28 19 8 0.01 0.01 0.00 -0.11 0.26 -0.04 0.03 0.11 -0.05 20 8 -0.01 0.00 0.00 0.29 -0.26 0.04 -0.04 0.09 -0.16 4 5 6 A A A Frequencies -- 124.4247 158.8304 190.2706 Red. masses -- 2.0802 1.1204 3.0087 Frc consts -- 0.0190 0.0167 0.0642 IR Inten -- 28.6191 91.1761 0.5662 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.06 0.02 0.00 0.01 0.22 -0.07 -0.05 2 1 0.02 0.08 0.04 -0.01 -0.01 0.01 0.17 -0.17 0.00 3 1 0.09 0.01 0.10 0.05 -0.02 -0.01 0.40 -0.20 -0.07 4 1 0.06 0.11 0.06 0.03 0.03 0.02 0.30 0.15 -0.14 5 6 -0.01 -0.01 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 6 1 -0.03 -0.04 0.04 0.03 0.00 0.01 -0.12 -0.02 -0.02 7 6 -0.02 -0.03 0.03 0.01 -0.02 -0.01 -0.01 0.01 0.13 8 1 -0.05 -0.02 0.03 0.01 -0.02 -0.01 -0.02 0.01 0.14 9 6 -0.05 -0.07 0.04 0.03 0.01 -0.02 -0.10 0.02 0.07 10 1 -0.03 -0.24 0.17 0.03 0.07 -0.08 -0.18 0.08 0.14 11 1 -0.22 -0.10 -0.09 0.09 0.03 0.04 -0.17 0.05 0.07 12 6 0.13 0.13 0.02 -0.02 -0.04 0.00 -0.10 -0.03 -0.18 13 1 0.18 0.34 -0.28 -0.13 -0.11 0.23 0.02 -0.09 -0.30 14 1 -0.02 -0.03 0.03 0.14 0.13 -0.01 -0.29 0.01 -0.28 15 1 0.36 0.22 0.27 -0.13 -0.15 -0.21 -0.02 -0.06 -0.16 16 8 -0.02 0.01 -0.03 -0.01 0.01 0.02 0.06 -0.07 -0.05 17 8 -0.07 -0.01 -0.02 0.00 0.00 0.01 -0.01 -0.03 0.02 18 1 -0.09 0.34 0.31 -0.16 0.69 0.50 -0.03 0.09 0.03 19 8 -0.02 0.02 -0.02 0.00 -0.03 0.00 -0.03 0.13 0.06 20 8 0.03 -0.11 -0.10 -0.03 0.01 -0.04 -0.02 0.05 0.00 7 8 9 A A A Frequencies -- 194.7746 209.0069 252.0093 Red. masses -- 1.3156 1.1128 4.2271 Frc consts -- 0.0294 0.0286 0.1582 IR Inten -- 13.9894 0.1384 2.7562 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.02 0.00 0.00 0.02 -0.14 -0.12 2 1 -0.12 -0.04 0.02 0.53 0.18 -0.01 0.12 -0.36 0.02 3 1 0.21 -0.12 -0.03 -0.36 0.27 0.30 -0.04 -0.08 -0.29 4 1 0.11 0.20 0.10 -0.14 -0.44 -0.28 -0.01 -0.22 -0.29 5 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.10 0.07 6 1 0.00 -0.03 0.02 -0.04 -0.01 -0.01 -0.04 0.21 0.00 7 6 -0.02 -0.03 0.01 0.00 -0.01 0.03 -0.03 0.07 0.09 8 1 -0.04 -0.03 0.02 -0.03 0.00 0.05 0.02 0.01 -0.02 9 6 0.02 0.01 0.01 -0.01 -0.01 0.02 -0.13 0.08 0.05 10 1 0.06 -0.01 -0.03 -0.01 -0.01 0.03 -0.14 0.02 0.12 11 1 0.01 0.05 0.06 -0.04 0.01 0.02 -0.19 0.06 0.00 12 6 0.06 0.05 0.01 0.02 0.01 -0.03 -0.10 0.15 0.10 13 1 -0.14 -0.03 0.40 -0.04 -0.02 0.08 -0.21 0.17 0.25 14 1 0.37 0.40 -0.02 0.10 0.16 -0.07 0.06 0.25 0.13 15 1 -0.01 -0.20 -0.35 0.02 -0.09 -0.17 -0.12 0.08 0.00 16 8 -0.03 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.10 0.07 17 8 -0.05 -0.01 0.02 -0.03 0.03 0.03 0.07 -0.14 -0.18 18 1 0.06 -0.32 -0.27 0.01 -0.03 -0.05 0.09 0.05 -0.11 19 8 -0.03 0.05 -0.03 0.01 0.00 0.01 0.14 -0.10 0.06 20 8 0.00 -0.04 -0.05 0.00 -0.01 -0.02 0.03 -0.06 -0.09 10 11 12 A A A Frequencies -- 273.6244 298.6869 314.4094 Red. masses -- 2.9112 4.0166 2.8268 Frc consts -- 0.1284 0.2111 0.1646 IR Inten -- 7.8337 2.9193 1.0965 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.02 0.02 0.08 0.04 0.02 0.10 0.07 -0.01 2 1 0.43 0.04 0.04 0.09 0.11 -0.02 0.20 0.15 -0.03 3 1 0.11 0.02 0.22 0.20 -0.06 0.15 0.14 0.04 0.15 4 1 0.15 -0.08 -0.22 0.14 0.18 -0.03 0.12 0.13 -0.11 5 6 0.00 -0.02 0.04 -0.05 -0.07 -0.03 -0.01 0.01 -0.03 6 1 0.13 0.05 0.03 -0.18 -0.15 -0.02 0.02 0.01 -0.03 7 6 -0.02 -0.04 -0.07 -0.04 0.02 -0.03 -0.04 0.02 -0.11 8 1 0.04 -0.10 -0.14 0.01 0.00 0.02 0.14 0.06 -0.07 9 6 0.11 0.10 -0.07 -0.02 0.19 -0.07 -0.16 -0.13 -0.09 10 1 0.17 0.18 -0.25 0.04 0.26 -0.22 -0.19 -0.32 0.13 11 1 0.26 0.15 0.08 0.10 0.25 0.07 -0.31 -0.25 -0.32 12 6 0.00 0.00 0.03 -0.13 0.15 0.12 -0.05 0.05 0.04 13 1 0.12 -0.01 -0.15 -0.11 0.17 0.07 -0.24 0.18 0.22 14 1 -0.14 -0.27 0.10 -0.12 -0.09 0.24 0.21 0.17 0.10 15 1 -0.07 0.19 0.25 -0.25 0.32 0.28 -0.02 -0.04 -0.06 16 8 -0.14 0.06 0.16 0.09 -0.16 -0.10 0.01 -0.03 0.05 17 8 0.03 -0.09 -0.02 0.00 0.09 0.15 0.16 0.00 0.03 18 1 -0.07 -0.11 -0.05 0.02 -0.03 -0.11 -0.05 -0.07 0.17 19 8 -0.11 0.06 -0.06 0.06 -0.15 -0.01 -0.07 -0.01 -0.06 20 8 -0.05 -0.03 -0.03 -0.03 -0.09 -0.07 0.01 0.03 0.13 13 14 15 A A A Frequencies -- 383.1576 478.3621 576.2180 Red. masses -- 7.8776 3.9736 3.1014 Frc consts -- 0.6814 0.5357 0.6067 IR Inten -- 0.7741 5.4873 2.4237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 -0.08 0.01 -0.17 0.12 0.02 -0.11 0.11 2 1 -0.13 0.19 -0.12 -0.08 -0.33 0.19 0.22 -0.45 0.34 3 1 -0.05 0.16 -0.11 -0.16 -0.02 -0.19 0.14 -0.21 -0.01 4 1 -0.05 0.15 0.03 -0.07 -0.41 0.25 0.06 0.00 -0.30 5 6 0.04 0.12 -0.08 0.22 -0.01 0.11 -0.21 0.06 0.18 6 1 0.01 0.18 -0.11 0.28 -0.06 0.15 -0.28 -0.11 0.26 7 6 -0.05 0.05 0.06 0.05 -0.08 -0.04 -0.07 0.12 -0.06 8 1 0.19 0.11 -0.04 0.01 -0.14 -0.03 0.07 0.13 -0.11 9 6 0.06 0.00 0.13 -0.04 0.00 -0.12 0.05 -0.02 -0.02 10 1 0.04 0.01 0.14 -0.07 -0.04 -0.04 0.10 -0.07 -0.04 11 1 0.03 -0.01 0.11 -0.10 -0.01 -0.16 0.11 -0.10 -0.08 12 6 0.07 -0.06 -0.05 -0.07 0.06 0.02 0.09 -0.07 -0.01 13 1 0.16 -0.16 -0.09 -0.16 0.13 0.09 0.12 -0.11 -0.04 14 1 -0.07 0.05 -0.16 0.07 -0.05 0.14 0.03 -0.02 -0.07 15 1 0.13 -0.14 -0.12 -0.15 0.14 0.08 0.12 -0.11 -0.05 16 8 0.12 0.04 0.03 0.18 0.11 -0.07 0.00 0.01 -0.08 17 8 0.32 0.07 0.00 -0.06 0.08 -0.03 0.06 0.13 -0.04 18 1 -0.20 -0.13 -0.23 -0.10 -0.10 0.00 -0.02 -0.01 0.02 19 8 -0.18 -0.04 0.18 -0.12 0.07 -0.02 -0.01 -0.05 -0.03 20 8 -0.31 -0.29 -0.14 -0.10 -0.06 0.02 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 656.3747 680.4031 775.3318 Red. masses -- 3.0430 4.8239 2.0961 Frc consts -- 0.7724 1.3158 0.7424 IR Inten -- 2.7196 11.5710 0.2480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.05 0.02 -0.12 0.09 0.02 -0.04 0.04 2 1 0.01 -0.06 0.02 -0.10 0.07 -0.04 -0.02 0.03 -0.01 3 1 -0.04 0.09 -0.17 -0.04 -0.08 0.19 0.00 -0.02 0.08 4 1 -0.02 0.02 -0.10 0.00 -0.17 0.33 0.02 -0.07 0.14 5 6 0.00 0.11 0.06 0.05 -0.16 -0.10 0.06 -0.03 -0.04 6 1 0.00 0.15 0.05 0.09 -0.17 -0.09 0.13 -0.01 -0.04 7 6 -0.14 -0.10 0.02 -0.03 -0.18 0.07 -0.02 0.11 -0.09 8 1 -0.04 -0.02 0.17 0.13 0.02 -0.05 0.04 0.05 -0.07 9 6 -0.05 -0.03 0.11 -0.07 -0.01 0.17 0.05 0.10 0.16 10 1 0.12 0.22 -0.35 -0.01 0.20 -0.12 0.05 -0.23 0.46 11 1 0.23 0.21 0.55 0.05 0.21 0.50 -0.25 -0.08 -0.22 12 6 0.01 0.00 0.01 -0.06 0.05 0.02 -0.01 0.04 0.03 13 1 0.04 0.09 -0.12 -0.04 0.12 -0.08 0.26 -0.38 0.00 14 1 -0.09 0.14 -0.09 -0.14 0.17 -0.07 -0.36 0.14 -0.17 15 1 0.24 -0.10 0.01 0.13 -0.03 0.02 -0.18 -0.05 -0.17 16 8 0.16 0.02 0.02 -0.18 0.04 -0.06 0.01 0.00 0.02 17 8 -0.01 -0.07 0.03 0.20 0.23 -0.11 -0.04 -0.02 0.00 18 1 -0.07 -0.09 0.12 0.00 -0.02 0.05 -0.06 -0.04 0.06 19 8 -0.07 -0.08 -0.20 -0.01 -0.02 -0.06 -0.02 -0.07 -0.11 20 8 0.04 0.05 0.03 0.05 0.05 0.00 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 834.9352 898.6540 909.2498 Red. masses -- 1.9502 2.0858 8.1146 Frc consts -- 0.8010 0.9925 3.9526 IR Inten -- 10.4196 5.7382 39.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.05 -0.06 -0.12 0.00 -0.08 0.01 -0.04 2 1 -0.03 0.05 -0.02 0.07 0.34 -0.23 0.11 0.07 -0.04 3 1 0.00 -0.03 0.10 0.17 -0.32 0.66 0.12 -0.15 0.19 4 1 0.02 -0.09 0.20 0.08 0.26 0.03 0.01 0.27 -0.31 5 6 0.08 -0.02 -0.05 -0.11 -0.06 -0.06 -0.11 -0.06 0.02 6 1 0.08 0.02 -0.07 -0.04 0.22 -0.18 -0.03 -0.07 0.05 7 6 -0.04 0.20 -0.11 0.01 0.01 0.02 0.22 -0.06 0.02 8 1 0.03 0.12 -0.07 -0.04 0.04 0.08 -0.08 0.09 0.13 9 6 -0.05 -0.05 0.02 0.00 0.00 -0.02 0.00 -0.01 0.07 10 1 -0.08 0.28 -0.24 -0.03 0.02 0.00 -0.12 0.17 0.10 11 1 0.43 -0.14 0.17 0.00 0.01 -0.01 0.16 -0.07 0.07 12 6 -0.03 -0.03 0.02 0.01 -0.01 -0.01 -0.06 0.02 0.01 13 1 -0.12 0.31 -0.17 -0.03 0.03 0.02 -0.10 0.17 -0.07 14 1 0.03 0.25 -0.09 0.07 -0.05 0.03 -0.03 0.16 -0.04 15 1 0.45 -0.20 0.05 -0.01 0.02 0.02 0.15 -0.05 0.03 16 8 -0.02 -0.01 0.01 0.14 0.11 0.07 0.01 0.06 -0.01 17 8 -0.04 -0.03 0.01 -0.03 0.01 -0.05 0.00 0.00 0.00 18 1 0.02 0.02 -0.04 0.01 -0.02 -0.01 -0.10 0.07 0.03 19 8 0.03 0.01 0.04 -0.04 -0.03 0.02 0.32 0.18 -0.28 20 8 -0.02 -0.03 0.00 0.03 0.02 -0.02 -0.31 -0.21 0.23 22 23 24 A A A Frequencies -- 956.6631 1017.6758 1047.5609 Red. masses -- 2.0268 2.0118 5.4404 Frc consts -- 1.0929 1.2276 3.5175 IR Inten -- 8.2904 5.2661 29.7377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.03 -0.01 0.03 -0.02 -0.04 0.00 0.03 2 1 0.16 -0.13 0.12 0.02 -0.03 0.02 0.09 -0.17 0.15 3 1 0.10 -0.07 -0.08 0.00 0.03 -0.11 0.08 -0.09 0.00 4 1 -0.02 0.21 -0.43 -0.01 0.03 -0.12 -0.02 0.05 -0.23 5 6 -0.02 -0.04 0.03 0.02 -0.03 0.01 -0.05 -0.08 -0.05 6 1 0.18 -0.23 0.18 0.07 -0.14 0.08 0.14 -0.20 0.06 7 6 0.13 -0.06 -0.06 0.10 0.05 0.03 0.06 0.00 -0.04 8 1 0.03 -0.16 -0.19 0.00 -0.01 -0.03 0.31 0.15 -0.15 9 6 0.08 -0.04 0.06 -0.07 0.12 0.05 -0.02 0.05 0.06 10 1 -0.01 0.01 0.13 -0.42 0.38 0.31 -0.27 0.22 0.26 11 1 0.25 -0.23 -0.07 -0.14 0.10 -0.03 -0.13 0.10 0.06 12 6 -0.13 0.07 0.02 0.07 -0.12 -0.03 0.02 -0.05 -0.03 13 1 -0.10 0.19 -0.15 -0.17 0.20 0.06 -0.14 0.15 0.04 14 1 -0.23 0.33 -0.14 0.44 -0.20 0.17 0.24 -0.11 0.10 15 1 0.16 -0.09 -0.03 0.19 -0.01 0.18 0.07 0.03 0.11 16 8 0.03 -0.01 0.04 0.00 -0.06 0.06 -0.07 0.28 -0.25 17 8 -0.02 0.03 -0.02 -0.03 0.05 -0.06 0.09 -0.21 0.26 18 1 0.02 -0.02 -0.03 -0.06 -0.09 0.04 0.01 -0.02 -0.01 19 8 -0.07 -0.02 0.05 -0.06 -0.05 -0.06 -0.05 -0.04 0.01 20 8 0.04 0.03 -0.04 0.00 0.01 -0.01 0.03 0.03 -0.03 25 26 27 A A A Frequencies -- 1064.7672 1073.8379 1125.7944 Red. masses -- 1.4922 2.2996 2.5090 Frc consts -- 0.9968 1.5624 1.8736 IR Inten -- 1.2856 18.1573 4.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.05 0.04 -0.03 0.06 -0.07 -0.06 0.10 2 1 -0.24 0.17 -0.21 -0.04 -0.08 0.08 0.22 -0.13 0.20 3 1 -0.18 0.19 -0.06 -0.04 0.03 0.00 0.15 -0.23 0.25 4 1 0.01 -0.21 0.39 0.01 -0.12 0.18 0.02 0.16 -0.14 5 6 -0.09 0.00 0.06 -0.03 0.10 -0.05 0.07 0.22 -0.10 6 1 -0.33 0.11 -0.05 -0.13 0.20 -0.13 0.10 0.41 -0.21 7 6 0.04 -0.03 0.06 0.07 0.05 0.06 0.04 -0.11 0.04 8 1 0.08 -0.16 -0.15 -0.08 0.35 0.31 -0.14 0.04 0.12 9 6 0.04 0.06 -0.05 0.17 -0.10 0.06 -0.01 0.10 -0.07 10 1 -0.08 0.02 0.15 0.05 -0.01 0.16 -0.11 0.04 0.12 11 1 0.16 -0.21 -0.30 0.15 -0.13 0.02 0.00 -0.06 -0.25 12 6 -0.04 -0.03 0.05 -0.10 0.07 -0.13 0.00 -0.05 0.08 13 1 -0.01 0.11 -0.13 -0.35 0.28 0.06 0.09 0.02 -0.13 14 1 -0.06 0.21 -0.08 0.23 -0.15 0.13 -0.10 0.22 -0.09 15 1 0.27 -0.19 0.01 -0.23 0.29 0.09 0.28 -0.24 -0.01 16 8 0.00 0.03 -0.02 -0.03 -0.03 -0.01 -0.06 -0.08 -0.05 17 8 0.01 -0.01 0.02 0.00 -0.02 0.00 0.02 -0.02 0.02 18 1 -0.03 -0.04 0.02 -0.06 -0.09 0.04 -0.01 -0.02 0.01 19 8 -0.02 -0.02 -0.03 -0.05 -0.05 -0.06 -0.01 0.00 -0.01 20 8 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1155.4640 1185.3777 1201.6230 Red. masses -- 1.5699 2.6181 2.3542 Frc consts -- 1.2349 2.1674 2.0028 IR Inten -- 1.3388 26.2000 24.2269 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.04 -0.05 -0.06 -0.12 0.06 -0.01 0.05 2 1 -0.03 -0.20 0.17 0.04 0.39 -0.35 -0.10 -0.09 0.07 3 1 -0.02 0.09 -0.23 -0.01 -0.09 0.24 -0.07 0.08 -0.04 4 1 -0.04 -0.14 -0.06 0.07 0.28 0.01 0.00 -0.16 0.15 5 6 -0.04 -0.09 -0.08 0.12 0.03 0.19 -0.12 0.09 -0.06 6 1 -0.04 -0.19 -0.02 0.04 -0.04 0.22 -0.15 0.22 -0.14 7 6 0.06 0.02 0.06 0.13 0.08 0.07 0.22 -0.01 -0.09 8 1 -0.13 0.54 0.56 0.03 0.32 0.24 0.07 -0.17 -0.37 9 6 -0.04 0.01 -0.09 -0.04 -0.06 -0.06 -0.11 -0.08 0.02 10 1 0.01 -0.01 -0.13 -0.04 0.06 -0.16 -0.23 0.23 -0.10 11 1 0.06 0.00 -0.05 0.12 0.01 0.12 -0.04 0.20 0.39 12 6 0.02 0.00 0.06 0.03 0.05 0.03 0.07 0.06 0.03 13 1 0.17 -0.12 -0.06 0.18 -0.19 0.02 0.21 -0.26 0.10 14 1 -0.16 0.12 -0.07 -0.16 0.00 -0.03 -0.20 -0.07 -0.02 15 1 0.06 -0.12 -0.08 -0.13 0.01 -0.11 -0.21 0.06 -0.12 16 8 0.02 0.04 0.04 -0.09 -0.03 -0.07 0.01 -0.02 0.01 17 8 0.00 -0.01 -0.02 0.02 0.00 0.02 -0.02 -0.01 0.01 18 1 -0.03 -0.04 0.03 -0.10 -0.12 0.08 0.05 0.04 -0.06 19 8 -0.03 -0.03 -0.01 -0.07 -0.05 -0.03 -0.03 0.00 0.02 20 8 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1247.7875 1308.3693 1343.8579 Red. masses -- 1.7491 1.2014 1.2785 Frc consts -- 1.6045 1.2117 1.3603 IR Inten -- 10.2273 6.2114 5.1373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.04 0.01 0.00 0.00 0.02 0.02 0.01 2 1 0.13 -0.11 0.15 -0.02 -0.01 0.00 -0.08 -0.03 0.02 3 1 0.11 -0.09 -0.07 -0.01 0.01 -0.01 -0.04 0.06 -0.06 4 1 -0.04 0.04 -0.16 -0.01 -0.03 0.02 -0.01 -0.03 -0.07 5 6 0.09 -0.04 -0.07 -0.03 0.00 0.00 -0.07 -0.05 0.01 6 1 -0.47 -0.05 -0.20 0.36 0.08 0.05 0.72 0.44 -0.06 7 6 0.00 0.09 0.17 -0.06 -0.05 0.01 0.03 0.06 0.08 8 1 0.16 -0.43 -0.37 -0.04 0.02 0.07 0.06 -0.10 -0.17 9 6 -0.03 -0.03 -0.03 -0.05 0.01 0.03 -0.01 0.00 -0.02 10 1 0.05 -0.03 -0.14 -0.26 0.26 0.08 0.22 -0.20 -0.15 11 1 0.26 -0.19 -0.06 0.54 -0.47 -0.24 -0.09 0.08 0.04 12 6 0.02 0.04 -0.01 0.06 0.05 -0.03 -0.02 -0.01 0.00 13 1 0.07 -0.11 0.05 0.08 -0.15 0.14 0.00 0.00 -0.04 14 1 -0.02 -0.08 0.03 -0.04 -0.15 0.03 0.05 0.00 0.03 15 1 -0.08 0.04 -0.06 -0.16 0.12 -0.06 0.08 -0.05 0.01 16 8 -0.01 0.03 0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.03 17 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 18 1 -0.14 -0.14 0.12 0.01 0.01 -0.01 -0.16 -0.15 0.13 19 8 -0.01 -0.02 -0.05 0.01 0.01 0.00 0.00 -0.01 -0.01 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1380.7778 1390.7964 1406.8328 Red. masses -- 1.4387 1.2769 1.4046 Frc consts -- 1.6161 1.4552 1.6379 IR Inten -- 3.8236 40.9802 42.6579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.01 0.01 0.04 0.00 0.02 -0.05 2 1 -0.03 0.12 -0.03 0.00 0.11 -0.03 0.02 -0.19 0.08 3 1 -0.01 0.03 -0.24 -0.03 0.04 -0.20 0.09 -0.07 0.24 4 1 0.00 0.05 -0.25 0.01 0.07 -0.18 -0.05 -0.13 0.19 5 6 0.03 -0.09 0.05 0.03 -0.06 0.05 -0.01 0.02 -0.03 6 1 -0.09 0.45 -0.26 -0.15 0.38 -0.23 0.27 -0.18 0.15 7 6 -0.07 0.01 -0.01 0.04 0.00 -0.02 -0.03 0.05 0.10 8 1 0.04 0.00 0.07 0.04 0.06 0.07 0.05 -0.10 -0.09 9 6 0.10 -0.08 -0.05 -0.05 0.05 0.04 0.05 -0.05 -0.06 10 1 -0.43 0.42 0.22 0.23 -0.22 -0.11 -0.17 0.13 0.09 11 1 -0.20 0.14 0.05 0.13 -0.11 -0.05 -0.09 0.11 0.06 12 6 0.01 0.02 0.04 0.00 -0.01 -0.03 -0.01 0.02 0.02 13 1 0.05 0.05 -0.07 -0.06 -0.01 0.07 0.06 -0.02 -0.06 14 1 -0.14 0.08 -0.05 0.05 -0.04 0.00 -0.04 -0.01 0.02 15 1 -0.11 -0.03 -0.10 0.04 0.05 0.08 0.03 -0.08 -0.08 16 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.42 0.41 -0.36 0.45 0.44 -0.39 19 8 0.01 0.00 0.00 -0.05 -0.01 -0.02 -0.04 -0.01 -0.05 20 8 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.03 0.04 37 38 39 A A A Frequencies -- 1421.2903 1426.4875 1476.6344 Red. masses -- 1.3439 1.2887 1.0766 Frc consts -- 1.5995 1.5451 1.3831 IR Inten -- 11.4904 17.2414 6.2652 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.02 0.05 -0.04 -0.01 0.00 0.00 2 1 -0.07 0.36 -0.20 0.03 -0.18 0.10 0.13 0.02 0.02 3 1 -0.27 0.17 -0.34 0.15 -0.09 0.17 -0.02 0.01 -0.09 4 1 0.15 0.28 -0.26 -0.08 -0.16 0.11 0.02 0.06 0.09 5 6 -0.02 0.05 -0.06 0.02 -0.03 0.04 0.00 -0.01 0.00 6 1 0.09 -0.28 0.15 -0.14 0.20 -0.12 0.01 0.02 -0.01 7 6 -0.01 0.01 0.03 0.00 -0.02 -0.05 -0.02 0.00 -0.01 8 1 -0.02 -0.04 -0.05 0.00 0.06 0.07 0.00 0.00 0.00 9 6 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.02 -0.07 10 1 -0.04 0.04 0.02 -0.03 0.02 0.05 -0.12 -0.44 0.54 11 1 -0.03 0.02 0.01 0.00 0.01 0.03 0.44 0.20 0.44 12 6 -0.06 0.05 -0.01 -0.09 0.08 -0.02 0.00 0.00 0.00 13 1 0.15 -0.26 -0.01 0.22 -0.43 0.01 0.02 0.05 -0.08 14 1 0.16 -0.17 0.18 0.29 -0.27 0.29 0.04 -0.02 0.02 15 1 0.29 -0.14 -0.05 0.47 -0.19 -0.04 -0.06 -0.02 -0.06 16 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.07 -0.05 -0.06 -0.05 0.06 -0.01 -0.01 0.01 19 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2274 1504.7623 1507.1542 Red. masses -- 1.0460 1.0508 1.0560 Frc consts -- 1.3704 1.4019 1.4133 IR Inten -- 6.0173 4.9926 8.2327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 -0.03 -0.02 -0.03 0.00 0.00 0.00 2 1 0.31 0.41 -0.15 0.60 -0.10 0.15 0.07 -0.01 0.02 3 1 0.45 -0.33 -0.41 -0.20 0.14 -0.24 -0.03 0.02 -0.03 4 1 -0.16 -0.39 0.16 0.12 0.39 0.51 0.02 0.05 0.06 5 6 -0.03 0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 6 1 0.06 -0.05 0.07 0.02 0.07 -0.05 0.03 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 8 1 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.02 -0.04 10 1 0.02 0.01 -0.04 0.02 0.10 -0.10 -0.09 0.01 0.07 11 1 -0.04 0.00 -0.02 -0.10 -0.03 -0.08 0.00 0.07 0.06 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.05 13 1 0.01 -0.01 -0.01 -0.01 0.04 -0.02 -0.10 -0.35 0.46 14 1 0.02 0.02 0.00 -0.02 -0.06 0.03 -0.17 0.29 -0.24 15 1 0.00 0.01 0.01 0.00 -0.05 -0.07 0.29 0.29 0.52 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 -0.01 0.00 0.01 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 -- 1509.1037 1778.7192 3058.1829 Red. masses -- 1.0377 1.0454 1.0479 Frc consts -- 1.3924 1.9488 5.7742 IR Inten -- 10.4371 13.2455 15.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.01 -0.03 -0.05 3 1 -0.03 0.02 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 4 1 0.01 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.01 -0.02 6 1 0.00 0.00 -0.01 0.04 -0.02 0.02 -0.04 0.09 0.18 7 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.54 -0.53 0.65 0.00 0.00 0.00 9 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 10 1 -0.03 0.05 -0.03 0.01 -0.01 -0.01 0.22 0.15 0.15 11 1 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.17 -0.37 0.29 12 6 -0.04 -0.03 0.01 0.00 0.00 0.00 0.02 -0.03 0.01 13 1 0.35 -0.20 -0.40 0.00 0.00 0.00 -0.32 -0.21 -0.20 14 1 0.51 0.46 0.01 0.00 0.00 0.00 -0.13 0.15 0.33 15 1 -0.28 0.25 0.21 0.00 0.00 0.01 0.18 0.39 -0.30 16 8 0.00 0.00 0.00 -0.02 0.00 -0.01 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 0.02 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.1559 3059.6741 3063.0059 Red. masses -- 1.0773 1.0536 1.0375 Frc consts -- 5.9401 5.8115 5.7352 IR Inten -- 20.4534 18.4123 13.9418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.04 2 1 -0.01 0.03 0.06 -0.02 0.05 0.08 -0.09 0.28 0.47 3 1 -0.11 -0.13 -0.01 -0.02 -0.03 0.00 -0.35 -0.45 -0.03 4 1 0.17 -0.05 0.00 0.03 -0.01 0.00 0.52 -0.18 -0.01 5 6 0.02 -0.03 -0.06 -0.01 0.01 0.03 0.00 0.01 0.01 6 1 -0.18 0.41 0.75 0.08 -0.17 -0.32 0.03 -0.07 -0.14 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.02 0.01 -0.02 0.04 0.00 0.01 -0.01 10 1 -0.15 -0.11 -0.10 -0.25 -0.18 -0.17 0.08 0.05 0.05 11 1 0.12 0.25 -0.20 0.19 0.42 -0.33 -0.06 -0.12 0.10 12 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 13 1 -0.03 -0.02 -0.02 -0.25 -0.16 -0.16 0.01 0.01 0.01 14 1 -0.02 0.03 0.06 -0.13 0.15 0.34 0.01 -0.01 -0.03 15 1 0.01 0.02 -0.02 0.13 0.27 -0.21 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 -- 3102.7027 3133.4387 3137.8113 Red. masses -- 1.0998 1.1028 1.1018 Frc consts -- 6.2383 6.3794 6.3914 IR Inten -- 0.1815 20.1670 24.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.06 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 10 1 0.58 0.39 0.41 0.10 0.06 0.07 0.16 0.11 0.11 11 1 0.16 0.35 -0.29 0.06 0.13 -0.11 0.03 0.07 -0.06 12 6 0.02 0.02 0.00 -0.05 -0.03 0.07 -0.03 -0.06 -0.06 13 1 -0.19 -0.12 -0.12 0.17 0.11 0.13 0.58 0.35 0.36 14 1 0.01 0.00 -0.01 0.21 -0.25 -0.52 -0.21 0.21 0.48 15 1 -0.07 -0.15 0.12 0.23 0.54 -0.41 0.05 0.11 -0.11 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 -- 3141.8724 3147.5861 3843.6195 Red. masses -- 1.1022 1.1031 1.0683 Frc consts -- 6.4107 6.4388 9.2991 IR Inten -- 8.7400 16.5802 80.4727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.01 0.03 -0.07 -0.06 0.00 0.00 0.00 2 1 -0.03 0.02 0.04 -0.13 0.40 0.70 0.00 0.00 0.00 3 1 0.43 0.57 0.03 0.23 0.28 0.00 0.00 0.00 0.00 4 1 0.65 -0.24 -0.01 -0.41 0.13 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.05 0.09 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 -0.27 0.53 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 -0.05 0.02 -0.03 ------------------- - 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 -- 905.418681469.092841743.20118 X 0.99422 -0.10733 0.00273 Y 0.10734 0.99422 -0.00254 Z -0.00244 0.00282 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09566 0.05896 0.04969 Rotational constants (GHZ): 1.99327 1.22847 1.03530 1 imaginary frequencies ignored. Zero-point vibrational energy 419480.8 (Joules/Mol) 100.25831 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.92 132.74 179.02 228.52 273.76 (Kelvin) 280.24 300.71 362.58 393.68 429.74 452.36 551.28 688.26 829.05 944.38 978.95 1115.53 1201.28 1292.96 1308.21 1376.42 1464.21 1507.20 1531.96 1545.01 1619.77 1662.45 1705.49 1728.87 1795.29 1882.45 1933.51 1986.63 2001.04 2024.12 2044.92 2052.39 2124.54 2145.54 2165.01 2168.46 2171.26 2559.18 4400.04 4401.44 4402.18 4406.98 4464.09 4508.31 4514.60 4520.45 4528.67 5530.10 Zero-point correction= 0.159772 (Hartree/Particle) Thermal correction to Energy= 0.170529 Thermal correction to Enthalpy= 0.171473 Thermal correction to Gibbs Free Energy= 0.123099 Sum of electronic and zero-point Energies= -497.649067 Sum of electronic and thermal Energies= -497.638310 Sum of electronic and thermal Enthalpies= -497.637366 Sum of electronic and thermal Free Energies= -497.685740 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.009 38.003 101.812 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.229 Vibrational 105.231 32.041 30.591 Vibration 1 0.597 1.973 4.421 Vibration 2 0.602 1.955 3.612 Vibration 3 0.610 1.929 3.030 Vibration 4 0.621 1.893 2.564 Vibration 5 0.634 1.853 2.225 Vibration 6 0.635 1.847 2.182 Vibration 7 0.642 1.827 2.052 Vibration 8 0.664 1.759 1.716 Vibration 9 0.676 1.722 1.573 Vibration 10 0.692 1.676 1.424 Vibration 11 0.702 1.646 1.339 Vibration 12 0.752 1.506 1.027 Vibration 13 0.835 1.298 0.714 Vibration 14 0.933 1.083 0.492 Q Log10(Q) Ln(Q) Total Bot 0.239052D-56 -56.621507 -130.375838 Total V=0 0.738335D+17 16.868254 38.840590 Vib (Bot) 0.355402D-70 -70.449280 -162.215461 Vib (Bot) 1 0.337874D+01 0.528755 1.217503 Vib (Bot) 2 0.222771D+01 0.347859 0.800975 Vib (Bot) 3 0.164071D+01 0.215031 0.495127 Vib (Bot) 4 0.127330D+01 0.104929 0.241609 Vib (Bot) 5 0.105177D+01 0.021920 0.050473 Vib (Bot) 6 0.102574D+01 0.011039 0.025419 Vib (Bot) 7 0.950663D+00 -0.021973 -0.050595 Vib (Bot) 8 0.773723D+00 -0.111415 -0.256542 Vib (Bot) 9 0.704991D+00 -0.151817 -0.349571 Vib (Bot) 10 0.637179D+00 -0.195738 -0.450704 Vib (Bot) 11 0.599876D+00 -0.221939 -0.511033 Vib (Bot) 12 0.470839D+00 -0.327128 -0.753240 Vib (Bot) 13 0.350114D+00 -0.455790 -1.049496 Vib (Bot) 14 0.265453D+00 -0.576012 -1.326316 Vib (V=0) 0.109769D+04 3.040481 7.000967 Vib (V=0) 1 0.391554D+01 0.592791 1.364952 Vib (V=0) 2 0.278313D+01 0.444534 1.023578 Vib (V=0) 3 0.221520D+01 0.345413 0.795343 Vib (V=0) 4 0.186795D+01 0.271365 0.624841 Vib (V=0) 5 0.166457D+01 0.221301 0.509565 Vib (V=0) 6 0.164112D+01 0.215140 0.495378 Vib (V=0) 7 0.157413D+01 0.197041 0.453704 Vib (V=0) 8 0.142122D+01 0.152661 0.351516 Vib (V=0) 9 0.136430D+01 0.134909 0.310640 Vib (V=0) 10 0.130994D+01 0.117250 0.269979 Vib (V=0) 11 0.128093D+01 0.107525 0.247586 Vib (V=0) 12 0.118680D+01 0.074376 0.171257 Vib (V=0) 13 0.111039D+01 0.045477 0.104714 Vib (V=0) 14 0.106610D+01 0.027797 0.064004 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.545092D+06 5.736470 13.208709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000795 0.000000479 -0.000000456 2 1 0.000000539 0.000000810 -0.000000271 3 1 0.000000987 0.000000094 0.000000044 4 1 0.000001070 0.000000931 -0.000000486 5 6 0.000001749 -0.000000767 0.000000866 6 1 -0.000000561 0.000000407 -0.000000565 7 6 -0.000000710 -0.000001265 -0.000000240 8 1 -0.000001164 -0.000000277 -0.000000088 9 6 0.000001147 0.000000229 0.000001366 10 1 0.000000440 0.000000979 -0.000001061 11 1 0.000000842 0.000000111 0.000000074 12 6 -0.000000616 -0.000001245 0.000000391 13 1 -0.000000192 0.000000352 -0.000000037 14 1 -0.000000449 -0.000000605 0.000000643 15 1 -0.000001092 -0.000000482 0.000000118 16 8 0.000000201 0.000000070 0.000001260 17 8 0.000000036 0.000003073 -0.000003360 18 1 0.000000927 -0.000000062 -0.000000021 19 8 -0.000010793 -0.000003956 0.000005130 20 8 0.000006844 0.000001123 -0.000003307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010793 RMS 0.000002105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009254 RMS 0.000001244 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 --- -0.11275 0.00151 0.00185 0.00203 0.00276 Eigenvalues --- 0.00525 0.00837 0.01434 0.02600 0.03318 Eigenvalues --- 0.03552 0.03806 0.03829 0.04354 0.04494 Eigenvalues --- 0.04526 0.04632 0.05157 0.06194 0.07027 Eigenvalues --- 0.07210 0.10527 0.10635 0.11328 0.12223 Eigenvalues --- 0.12464 0.12668 0.14298 0.15199 0.15439 Eigenvalues --- 0.16103 0.17481 0.18293 0.19776 0.21337 Eigenvalues --- 0.25230 0.28229 0.28451 0.29267 0.29973 Eigenvalues --- 0.30620 0.31804 0.32316 0.33588 0.34033 Eigenvalues --- 0.34132 0.34212 0.34327 0.34468 0.34577 Eigenvalues --- 0.34931 0.35005 0.48255 0.52975 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.74925 -0.56159 -0.18132 -0.12074 0.09713 A33 D25 A19 D27 D26 1 -0.08006 0.06935 -0.06544 0.06455 0.06373 Angle between quadratic step and forces= 79.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009157 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R2 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R3 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R4 2.85335 0.00000 0.00000 0.00000 0.00000 2.85335 R5 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R6 2.93985 0.00000 0.00000 0.00000 0.00000 2.93985 R7 2.67270 0.00000 0.00000 0.00001 0.00001 2.67271 R8 2.50071 0.00000 0.00000 0.00004 0.00004 2.50074 R9 2.83582 0.00000 0.00000 0.00000 0.00000 2.83582 R10 2.59153 0.00000 0.00000 0.00000 0.00000 2.59152 R11 2.39296 0.00000 0.00000 -0.00004 -0.00004 2.39292 R12 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R13 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R14 2.88164 0.00000 0.00000 0.00000 0.00000 2.88165 R15 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R16 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R17 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R18 2.62077 0.00000 0.00000 0.00000 0.00000 2.62078 R19 1.81855 0.00000 0.00000 0.00000 0.00000 1.81855 R20 2.72542 -0.00001 0.00000 -0.00002 -0.00002 2.72541 A1 1.89883 0.00000 0.00000 0.00000 0.00000 1.89883 A2 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A3 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A4 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A5 1.90953 0.00000 0.00000 0.00000 0.00000 1.90953 A6 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A7 1.94912 0.00000 0.00000 0.00000 0.00000 1.94912 A8 2.03246 0.00000 0.00000 0.00000 0.00000 2.03246 A9 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A10 1.86007 0.00000 0.00000 0.00000 0.00000 1.86007 A11 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A12 1.77818 0.00000 0.00000 0.00000 0.00000 1.77817 A13 1.49760 0.00000 0.00000 -0.00001 -0.00001 1.49758 A14 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 A15 1.97603 0.00000 0.00000 0.00004 0.00004 1.97607 A16 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A17 1.87762 0.00000 0.00000 -0.00002 -0.00002 1.87760 A18 2.06709 0.00000 0.00000 -0.00001 -0.00001 2.06707 A19 2.33613 0.00000 0.00000 0.00001 0.00001 2.33614 A20 1.85597 0.00000 0.00000 0.00001 0.00001 1.85598 A21 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A22 1.97910 0.00000 0.00000 -0.00001 -0.00001 1.97909 A23 1.86811 0.00000 0.00000 0.00000 0.00000 1.86812 A24 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A25 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A26 1.94933 0.00000 0.00000 0.00001 0.00001 1.94934 A27 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A28 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A29 1.88040 0.00000 0.00000 0.00000 0.00000 1.88040 A30 1.88789 0.00000 0.00000 -0.00002 -0.00002 1.88788 A31 1.88601 0.00000 0.00000 0.00000 0.00000 1.88601 A32 1.81973 0.00000 0.00000 0.00000 0.00000 1.81973 A33 1.62575 0.00000 0.00000 0.00000 0.00000 1.62575 A34 1.94351 0.00001 0.00000 -0.00001 -0.00001 1.94350 A35 1.74853 0.00000 0.00000 0.00000 0.00000 1.74853 D1 3.09674 0.00000 0.00000 0.00006 0.00006 3.09679 D2 -1.04450 0.00000 0.00000 0.00006 0.00006 -1.04444 D3 0.96156 0.00000 0.00000 0.00005 0.00005 0.96161 D4 -1.08923 0.00000 0.00000 0.00005 0.00005 -1.08918 D5 1.05272 0.00000 0.00000 0.00005 0.00005 1.05277 D6 3.05877 0.00000 0.00000 0.00005 0.00005 3.05882 D7 0.99018 0.00000 0.00000 0.00006 0.00006 0.99024 D8 3.13213 0.00000 0.00000 0.00006 0.00006 3.13219 D9 -1.14500 0.00000 0.00000 0.00005 0.00005 -1.14495 D10 2.68785 0.00000 0.00000 0.00001 0.00001 2.68786 D11 0.79635 0.00000 0.00000 0.00002 0.00002 0.79636 D12 -1.72187 0.00000 0.00000 -0.00002 -0.00002 -1.72189 D13 -1.40764 0.00000 0.00000 0.00001 0.00001 -1.40763 D14 2.98404 0.00000 0.00000 0.00002 0.00002 2.98406 D15 0.46583 0.00000 0.00000 -0.00002 -0.00002 0.46581 D16 0.60706 0.00000 0.00000 0.00001 0.00001 0.60707 D17 -1.28444 0.00000 0.00000 0.00002 0.00002 -1.28442 D18 2.48053 0.00000 0.00000 -0.00002 -0.00002 2.48052 D19 -2.99418 0.00000 0.00000 0.00000 0.00000 -2.99418 D20 1.13778 0.00000 0.00000 -0.00001 -0.00001 1.13777 D21 -0.83100 0.00000 0.00000 -0.00001 -0.00001 -0.83101 D22 -0.30165 0.00000 0.00000 -0.00003 -0.00003 -0.30168 D23 1.75634 0.00000 0.00000 -0.00003 -0.00003 1.75631 D24 -2.27462 0.00000 0.00000 -0.00007 -0.00007 -2.27469 D25 0.67054 0.00000 0.00000 0.00006 0.00006 0.67060 D26 -1.34366 0.00000 0.00000 0.00006 0.00006 -1.34360 D27 2.77782 0.00000 0.00000 0.00007 0.00007 2.77788 D28 -0.98661 0.00000 0.00000 0.00008 0.00008 -0.98653 D29 -3.00081 0.00000 0.00000 0.00008 0.00008 -3.00073 D30 1.12067 0.00000 0.00000 0.00008 0.00008 1.12075 D31 -3.12725 0.00000 0.00000 0.00012 0.00012 -3.12713 D32 1.14174 0.00000 0.00000 0.00012 0.00012 1.14185 D33 -1.01997 0.00000 0.00000 0.00013 0.00013 -1.01985 D34 1.89036 0.00000 0.00000 -0.00029 -0.00029 1.89007 D35 -2.76957 0.00000 0.00000 -0.00030 -0.00030 -2.76987 D36 -0.62357 0.00000 0.00000 -0.00033 -0.00033 -0.62390 D37 -0.16785 0.00000 0.00000 0.00002 0.00002 -0.16782 D38 1.10000 0.00000 0.00000 -0.00015 -0.00015 1.09985 D39 -3.09182 0.00000 0.00000 -0.00014 -0.00014 -3.09196 D40 -1.00472 0.00000 0.00000 -0.00014 -0.00014 -1.00486 D41 -3.11019 0.00000 0.00000 -0.00015 -0.00015 -3.11034 D42 -1.01883 0.00000 0.00000 -0.00014 -0.00014 -1.01897 D43 1.06827 0.00000 0.00000 -0.00013 -0.00013 1.06814 D44 -1.05519 0.00000 0.00000 -0.00014 -0.00014 -1.05533 D45 1.03617 0.00000 0.00000 -0.00013 -0.00013 1.03604 D46 3.12327 0.00000 0.00000 -0.00012 -0.00012 3.12314 D47 0.59795 0.00000 0.00000 -0.00001 -0.00001 0.59795 D48 2.28309 0.00000 0.00000 -0.00020 -0.00020 2.28288 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-8.728597D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5099 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5557 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4143 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3233 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5007 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3714 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2663 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3869 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9623 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4422 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7949 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.736 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1372 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3755 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4078 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3297 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6762 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.4511 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.6326 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5743 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.1254 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.882 -DE/DX = 0.0 ! ! A13 A(5,7,8) 85.8059 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.8003 -DE/DX = 0.0 ! ! A15 A(5,7,19) 113.2179 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.1928 -DE/DX = 0.0 ! ! A17 A(8,7,19) 107.5797 -DE/DX = 0.0 ! ! A18 A(9,7,19) 118.4354 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.8506 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.3392 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.6716 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.3941 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.035 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.7827 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.3542 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.6886 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.363 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.6911 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.7391 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.1684 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.0604 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.2628 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.1487 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.3549 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.1832 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.43 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.8452 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.0931 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -62.4085 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.3163 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.2546 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.7331 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.4579 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.6038 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 154.0024 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 45.6273 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -98.6557 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -80.652 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 170.9728 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 26.6899 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.7821 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -73.5931 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 142.124 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.5539 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 65.19 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -47.6129 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -17.2833 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 100.631 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -130.3262 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 38.419 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -76.9858 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 159.1572 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -56.5288 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -171.9336 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 64.2095 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -179.1785 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 65.4167 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -58.4402 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 108.3097 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -158.6848 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -35.7281 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -9.6169 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 63.0256 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -177.1482 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -57.5662 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.2008 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.3746 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.2075 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.4581 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.3681 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.9501 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.2601 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 01:33:43 2017.