Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224509/Gau-11841.inp" -scrdir="/scratch/7224509/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 11851. 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 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-14-ts093.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 -1.03773 -0.73375 1.62324 1 -0.52525 -1.70148 1.72346 1 -0.78155 -0.11476 2.48845 1 -2.11438 -0.92036 1.63041 6 -0.61809 -0.03008 0.35742 1 -1.07023 1.23873 0.3499 6 0.81879 0.55317 0.23228 1 1.15965 0.73464 1.2625 6 1.86357 -0.23321 -0.55738 1 2.74323 0.41582 -0.65339 1 1.48836 -0.41439 -1.56974 6 2.26558 -1.55578 0.10818 1 1.42659 -2.2592 0.15036 1 3.06889 -2.03684 -0.46044 1 2.63202 -1.39847 1.13045 8 -0.92952 -0.65505 -0.83928 8 -2.30934 -1.12635 -0.81828 1 -2.63618 -0.68286 -1.6236 8 0.62558 1.81116 -0.4277 8 -0.52971 2.36239 0.20891 Add virtual bond connecting atoms C5 and H6 Dist= 2.55D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5078 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.347 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5558 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3855 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2549 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5276 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4337 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5342 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0973 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4582 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9757 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4296 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4606 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.9576 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.9472 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.789 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5504 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.0645 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.5401 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.9683 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 116.8737 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.5031 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.1587 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.8918 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.3886 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 105.8222 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 118.7027 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 103.9761 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 110.9195 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.1522 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 107.8125 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.7989 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.1965 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.4992 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.9607 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.7398 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.3839 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.6844 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.2143 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.5971 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.4321 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.1725 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.5565 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 110.2449 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 99.1008 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.0186 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.0298 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -169.7155 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -70.3725 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 63.2393 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -49.9968 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 49.3462 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -177.042 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 70.2043 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 169.5473 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -56.8409 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 125.2963 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 4.1248 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -104.0291 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -24.3922 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 100.9372 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -139.3488 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 87.9572 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -146.7134 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -26.9994 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -161.6532 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -36.3238 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 83.3902 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 45.8746 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) -81.3574 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -175.357 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 20.3798 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 171.4172 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) 56.0909 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -67.5201 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -65.7571 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 178.9167 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 55.3056 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) 53.6976 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -61.6287 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 174.7603 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 42.3215 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -70.2522 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 169.1773 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 64.9763 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -175.6854 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -56.2475 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -175.6274 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -56.2891 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 63.1488 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -57.9839 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 61.3543 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) -179.2078 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 124.7767 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -35.149 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 -1.037729 -0.733753 1.623236 2 1 0 -0.525247 -1.701476 1.723455 3 1 0 -0.781549 -0.114762 2.488447 4 1 0 -2.114382 -0.920358 1.630407 5 6 0 -0.618089 -0.030081 0.357424 6 1 0 -1.070233 1.238728 0.349902 7 6 0 0.818787 0.553166 0.232279 8 1 0 1.159654 0.734635 1.262500 9 6 0 1.863568 -0.233211 -0.557381 10 1 0 2.743234 0.415816 -0.653388 11 1 0 1.488356 -0.414388 -1.569735 12 6 0 2.265583 -1.555777 0.108178 13 1 0 1.426593 -2.259196 0.150363 14 1 0 3.068895 -2.036836 -0.460441 15 1 0 2.632019 -1.398470 1.130454 16 8 0 -0.929516 -0.655054 -0.839277 17 8 0 -2.309341 -1.126354 -0.818279 18 1 0 -2.636181 -0.682863 -1.623595 19 8 0 0.625584 1.811157 -0.427703 20 8 0 -0.529712 2.362389 0.208912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099622 0.000000 3 H 1.094243 1.780046 0.000000 4 H 1.092728 1.773176 1.778106 0.000000 5 C 1.507824 2.160607 2.138960 2.156843 0.000000 6 H 2.348003 3.290662 2.547283 2.718748 1.346984 7 C 2.652843 3.018848 2.845610 3.567845 1.555780 8 H 2.667356 2.997667 2.447997 3.686959 2.136428 9 C 3.663763 3.614478 4.035808 4.591587 2.652688 10 H 4.560724 4.562376 4.751498 5.531502 3.538228 11 H 4.083891 4.068942 4.659516 4.845269 2.880754 12 C 3.725989 3.227860 4.126405 4.680281 3.271916 13 H 3.251033 2.568141 3.865375 4.064667 3.031922 14 H 4.785822 4.218972 5.216917 5.699520 4.276660 15 H 3.761879 3.226731 3.891593 4.796547 3.610161 16 O 2.466146 2.797504 3.374545 2.752023 1.385522 17 O 2.780670 3.158191 3.780463 2.465057 2.333329 18 H 3.619330 4.086118 4.546569 3.304120 2.902285 19 O 3.667360 4.276737 3.767375 4.382283 2.356545 20 O 3.441582 4.336918 3.375793 3.912577 2.398704 6 7 8 9 10 6 H 0.000000 7 C 2.013014 0.000000 8 H 2.461573 1.100217 0.000000 9 C 3.405430 1.527586 2.178116 0.000000 10 H 4.028189 2.122915 2.505992 1.097390 0.000000 11 H 3.600580 2.152147 3.074061 1.094746 1.761718 12 C 4.358366 2.560520 2.793121 1.534199 2.166867 13 H 4.302258 2.878458 3.204860 2.190083 3.087920 14 H 5.340258 3.500137 3.780844 2.171468 2.481690 15 H 4.612022 2.811301 2.595271 2.190236 2.546781 16 O 2.240616 2.380040 3.273123 2.838791 3.830197 17 O 2.914386 3.702654 4.452735 4.275388 5.285262 18 H 3.168501 4.112036 4.974657 4.646153 5.575527 19 O 1.951446 1.433682 2.073865 2.393504 2.546046 20 O 1.254853 2.256609 2.571690 3.612774 3.904470 11 12 13 14 15 11 H 0.000000 12 C 2.173072 0.000000 13 H 2.523067 1.095665 0.000000 14 H 2.522097 1.095470 1.766262 0.000000 15 H 3.093122 1.097301 1.776085 1.768988 0.000000 16 O 2.537241 3.452192 3.017268 4.247367 4.137274 17 O 3.936253 4.687500 4.022288 5.466484 5.318707 18 H 4.133616 5.271462 4.705091 5.977797 5.987555 19 O 2.646066 3.783254 4.188502 4.558277 4.093329 20 O 3.866093 4.814130 5.018925 5.722865 4.998984 16 17 18 19 20 16 O 0.000000 17 O 1.458246 0.000000 18 H 1.878466 0.975727 0.000000 19 O 2.944474 4.170768 4.276611 0.000000 20 O 3.219240 4.048892 4.131447 1.429631 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 -1.037729 -0.733753 1.623236 2 1 0 -0.525248 -1.701476 1.723455 3 1 0 -0.781549 -0.114762 2.488447 4 1 0 -2.114382 -0.920357 1.630407 5 6 0 -0.618089 -0.030081 0.357424 6 1 0 -1.070233 1.238728 0.349902 7 6 0 0.818787 0.553166 0.232279 8 1 0 1.159654 0.734635 1.262500 9 6 0 1.863568 -0.233212 -0.557381 10 1 0 2.743234 0.415815 -0.653388 11 1 0 1.488356 -0.414389 -1.569735 12 6 0 2.265582 -1.555778 0.108178 13 1 0 1.426592 -2.259196 0.150363 14 1 0 3.068894 -2.036837 -0.460441 15 1 0 2.632019 -1.398471 1.130454 16 8 0 -0.929516 -0.655054 -0.839277 17 8 0 -2.309341 -1.126353 -0.818279 18 1 0 -2.636181 -0.682862 -1.623595 19 8 0 0.625585 1.811157 -0.427703 20 8 0 -0.529711 2.362389 0.208912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6362993 1.3776261 0.9944682 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 506.8724140490 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 = 506.8605819663 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.60D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.808796890 A.U. after 20 cycles NFock= 20 Conv=0.53D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.78911238D+02 **** Warning!!: The largest beta MO coefficient is 0.78850695D+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= 1.91D-01 9.73D-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= 1.79D-02 2.39D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.59D-04 5.33D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-05 6.59D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.72D-07 4.32D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.62D-09 6.43D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.52D-11 4.84D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.00D-13 4.96D-08. 24 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-14 1.20D-08. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.06D-14 8.21D-09. 13 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 6.54D-09. 12 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-14 7.68D-09. 8 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.98D-15 3.68D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.49D-15 5.57D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.17D-15 4.47D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.87D-15 3.93D-09. 7 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.71D-14 8.12D-09. 6 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 8.01D-15 4.43D-09. 6 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 4.87D-09. 6 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 5.92D-09. 6 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-14 8.06D-09. 6 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-14 5.97D-09. 6 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 7.74D-15 4.01D-09. 6 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 7.85D-15 5.28D-09. 6 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 4.88D-09. 6 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-14 7.38D-09. 5 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 7.88D-15 4.66D-09. 5 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-14 6.95D-09. 5 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 6.31D-09. 5 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-14 6.57D-09. 5 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-14 6.07D-09. 5 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-14 5.25D-09. 5 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 9.05D-15 3.96D-09. 5 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 6.31D-09. 5 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 5.64D-09. 4 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 4.55D-09. 4 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-14 6.24D-09. 4 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 5.36D-09. 4 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 6.51D-09. 1 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 663 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 -- -19.35935 -19.34007 -19.30969 -19.30129 -10.38250 Alpha occ. eigenvalues -- -10.36219 -10.30299 -10.29921 -10.28956 -1.26170 Alpha occ. eigenvalues -- -1.22114 -1.06169 -0.97994 -0.89413 -0.86768 Alpha occ. eigenvalues -- -0.79250 -0.73185 -0.68105 -0.64196 -0.63304 Alpha occ. eigenvalues -- -0.59166 -0.58555 -0.54379 -0.54256 -0.52720 Alpha occ. eigenvalues -- -0.51611 -0.50493 -0.48814 -0.47416 -0.45929 Alpha occ. eigenvalues -- -0.45723 -0.43288 -0.42701 -0.41870 -0.40204 Alpha occ. eigenvalues -- -0.33675 -0.31156 Alpha virt. eigenvalues -- 0.02616 0.03117 0.03611 0.04253 0.05103 Alpha virt. eigenvalues -- 0.05263 0.05685 0.06183 0.06558 0.06999 Alpha virt. eigenvalues -- 0.07615 0.08423 0.09767 0.10983 0.11161 Alpha virt. eigenvalues -- 0.11382 0.11762 0.11901 0.12299 0.12590 Alpha virt. eigenvalues -- 0.13369 0.13681 0.14405 0.14906 0.15051 Alpha virt. eigenvalues -- 0.15506 0.15868 0.16089 0.16785 0.17390 Alpha virt. eigenvalues -- 0.17870 0.18443 0.18628 0.19490 0.20100 Alpha virt. eigenvalues -- 0.20520 0.20773 0.21338 0.22390 0.23079 Alpha virt. eigenvalues -- 0.23933 0.24770 0.24896 0.25423 0.25731 Alpha virt. eigenvalues -- 0.26571 0.26749 0.27246 0.27668 0.28088 Alpha virt. eigenvalues -- 0.28387 0.28797 0.29127 0.29477 0.30389 Alpha virt. eigenvalues -- 0.31332 0.31731 0.32147 0.32722 0.33034 Alpha virt. eigenvalues -- 0.33341 0.34338 0.34691 0.34941 0.35284 Alpha virt. eigenvalues -- 0.35517 0.36425 0.37020 0.37263 0.37880 Alpha virt. eigenvalues -- 0.38232 0.38782 0.39242 0.39607 0.39885 Alpha virt. eigenvalues -- 0.40647 0.40830 0.41697 0.41967 0.42230 Alpha virt. eigenvalues -- 0.42606 0.43543 0.43656 0.44039 0.44259 Alpha virt. eigenvalues -- 0.45116 0.45613 0.46103 0.46525 0.47043 Alpha virt. eigenvalues -- 0.47641 0.49267 0.49540 0.49711 0.50135 Alpha virt. eigenvalues -- 0.50514 0.51242 0.51996 0.52571 0.53204 Alpha virt. eigenvalues -- 0.53968 0.54250 0.54677 0.54856 0.55232 Alpha virt. eigenvalues -- 0.55575 0.57013 0.57761 0.58007 0.58373 Alpha virt. eigenvalues -- 0.58689 0.59957 0.60484 0.60793 0.61644 Alpha virt. eigenvalues -- 0.62630 0.63208 0.64648 0.65032 0.65857 Alpha virt. eigenvalues -- 0.65957 0.67201 0.67506 0.68247 0.69772 Alpha virt. eigenvalues -- 0.69989 0.70742 0.71808 0.72574 0.73293 Alpha virt. eigenvalues -- 0.73693 0.74295 0.75100 0.75273 0.76518 Alpha virt. eigenvalues -- 0.76722 0.76889 0.77855 0.79218 0.79658 Alpha virt. eigenvalues -- 0.80701 0.80806 0.81542 0.82087 0.83128 Alpha virt. eigenvalues -- 0.83576 0.84212 0.84933 0.85193 0.85571 Alpha virt. eigenvalues -- 0.86053 0.87060 0.87653 0.89229 0.89586 Alpha virt. eigenvalues -- 0.89772 0.90423 0.90771 0.91403 0.92078 Alpha virt. eigenvalues -- 0.92399 0.93767 0.93927 0.94420 0.94699 Alpha virt. eigenvalues -- 0.95821 0.96724 0.97231 0.97747 0.98268 Alpha virt. eigenvalues -- 0.99191 0.99345 1.00039 1.00460 1.01738 Alpha virt. eigenvalues -- 1.02411 1.02840 1.03103 1.03617 1.04383 Alpha virt. eigenvalues -- 1.05378 1.05992 1.06476 1.07456 1.07593 Alpha virt. eigenvalues -- 1.08547 1.09432 1.10357 1.10948 1.11321 Alpha virt. eigenvalues -- 1.12543 1.13446 1.13717 1.14161 1.15088 Alpha virt. eigenvalues -- 1.15430 1.16020 1.16264 1.16669 1.17961 Alpha virt. eigenvalues -- 1.18687 1.19683 1.20237 1.21053 1.21070 Alpha virt. eigenvalues -- 1.21990 1.22765 1.23528 1.24498 1.25716 Alpha virt. eigenvalues -- 1.26453 1.27764 1.29333 1.29452 1.30280 Alpha virt. eigenvalues -- 1.30613 1.31968 1.32650 1.34184 1.34743 Alpha virt. eigenvalues -- 1.35747 1.36255 1.36926 1.37909 1.38937 Alpha virt. eigenvalues -- 1.39905 1.40340 1.41055 1.42220 1.42982 Alpha virt. eigenvalues -- 1.43822 1.44930 1.45661 1.46081 1.46316 Alpha virt. eigenvalues -- 1.46760 1.47396 1.48208 1.49096 1.50870 Alpha virt. eigenvalues -- 1.51288 1.51595 1.52515 1.53038 1.53884 Alpha virt. eigenvalues -- 1.54113 1.54576 1.55540 1.56378 1.56977 Alpha virt. eigenvalues -- 1.58085 1.58467 1.59671 1.59871 1.60449 Alpha virt. eigenvalues -- 1.61236 1.61611 1.61637 1.63366 1.64025 Alpha virt. eigenvalues -- 1.64996 1.66385 1.66859 1.68065 1.68309 Alpha virt. eigenvalues -- 1.68517 1.69838 1.70512 1.70685 1.71504 Alpha virt. eigenvalues -- 1.72395 1.73339 1.74571 1.75033 1.76077 Alpha virt. eigenvalues -- 1.77055 1.78160 1.78887 1.80140 1.81168 Alpha virt. eigenvalues -- 1.81396 1.82371 1.83965 1.84607 1.85185 Alpha virt. eigenvalues -- 1.85780 1.86654 1.87160 1.87944 1.88299 Alpha virt. eigenvalues -- 1.90548 1.90798 1.91865 1.92859 1.94774 Alpha virt. eigenvalues -- 1.95486 1.96485 1.97133 1.99297 2.00565 Alpha virt. eigenvalues -- 2.01418 2.03400 2.03885 2.04287 2.05009 Alpha virt. eigenvalues -- 2.06143 2.07686 2.08327 2.10797 2.11070 Alpha virt. eigenvalues -- 2.12304 2.13386 2.14260 2.14433 2.15360 Alpha virt. eigenvalues -- 2.16972 2.18229 2.18993 2.19244 2.21573 Alpha virt. eigenvalues -- 2.22461 2.23045 2.23617 2.24752 2.25469 Alpha virt. eigenvalues -- 2.27271 2.28990 2.30489 2.30836 2.31373 Alpha virt. eigenvalues -- 2.32357 2.33570 2.33887 2.34344 2.36274 Alpha virt. eigenvalues -- 2.37276 2.39988 2.40413 2.42048 2.44190 Alpha virt. eigenvalues -- 2.44487 2.46601 2.46976 2.48700 2.51509 Alpha virt. eigenvalues -- 2.54134 2.54537 2.56446 2.56691 2.57657 Alpha virt. eigenvalues -- 2.58382 2.60252 2.63000 2.63275 2.66647 Alpha virt. eigenvalues -- 2.68060 2.69508 2.70314 2.73181 2.74468 Alpha virt. eigenvalues -- 2.76897 2.77530 2.79609 2.80515 2.83682 Alpha virt. eigenvalues -- 2.85535 2.86115 2.87409 2.89941 2.90572 Alpha virt. eigenvalues -- 2.93179 2.96613 2.97122 2.99124 3.00628 Alpha virt. eigenvalues -- 3.02227 3.04993 3.05946 3.10293 3.11444 Alpha virt. eigenvalues -- 3.12429 3.15883 3.16920 3.19017 3.21163 Alpha virt. eigenvalues -- 3.22885 3.23915 3.25184 3.26321 3.27383 Alpha virt. eigenvalues -- 3.30869 3.31547 3.33075 3.33955 3.35849 Alpha virt. eigenvalues -- 3.36592 3.38772 3.39158 3.40223 3.42100 Alpha virt. eigenvalues -- 3.42755 3.44372 3.45677 3.46849 3.48408 Alpha virt. eigenvalues -- 3.49939 3.50582 3.52322 3.53797 3.54936 Alpha virt. eigenvalues -- 3.55635 3.57395 3.58164 3.58559 3.60497 Alpha virt. eigenvalues -- 3.62383 3.63677 3.65532 3.66014 3.66780 Alpha virt. eigenvalues -- 3.68405 3.68955 3.70879 3.72089 3.72958 Alpha virt. eigenvalues -- 3.74708 3.75792 3.75847 3.76739 3.77845 Alpha virt. eigenvalues -- 3.79101 3.81609 3.83125 3.84808 3.85292 Alpha virt. eigenvalues -- 3.86434 3.87313 3.88453 3.91277 3.92614 Alpha virt. eigenvalues -- 3.93195 3.94000 3.94500 3.95978 3.97499 Alpha virt. eigenvalues -- 3.99465 4.01571 4.02007 4.03014 4.04179 Alpha virt. eigenvalues -- 4.04710 4.07627 4.07833 4.08568 4.09351 Alpha virt. eigenvalues -- 4.11960 4.12965 4.13271 4.16401 4.17854 Alpha virt. eigenvalues -- 4.18255 4.18894 4.22261 4.24190 4.26015 Alpha virt. eigenvalues -- 4.26174 4.28230 4.30306 4.31006 4.34050 Alpha virt. eigenvalues -- 4.34798 4.35002 4.36130 4.37329 4.40084 Alpha virt. eigenvalues -- 4.41013 4.43121 4.43797 4.44962 4.46467 Alpha virt. eigenvalues -- 4.47681 4.50272 4.50963 4.52428 4.54309 Alpha virt. eigenvalues -- 4.55969 4.58086 4.58368 4.61151 4.61700 Alpha virt. eigenvalues -- 4.63224 4.63786 4.66024 4.68409 4.68793 Alpha virt. eigenvalues -- 4.69993 4.71463 4.72412 4.74842 4.76779 Alpha virt. eigenvalues -- 4.78695 4.80519 4.81938 4.83537 4.84569 Alpha virt. eigenvalues -- 4.87367 4.88439 4.91330 4.92058 4.93534 Alpha virt. eigenvalues -- 4.96162 4.97553 4.98380 5.00000 5.00876 Alpha virt. eigenvalues -- 5.02578 5.05924 5.06356 5.06915 5.08630 Alpha virt. eigenvalues -- 5.09655 5.11147 5.11711 5.14929 5.16827 Alpha virt. eigenvalues -- 5.17474 5.18985 5.20919 5.22895 5.23950 Alpha virt. eigenvalues -- 5.26876 5.28835 5.29668 5.30987 5.34703 Alpha virt. eigenvalues -- 5.37741 5.38908 5.39919 5.40421 5.43034 Alpha virt. eigenvalues -- 5.44822 5.47485 5.50274 5.51554 5.56414 Alpha virt. eigenvalues -- 5.57803 5.61489 5.62945 5.68013 5.68932 Alpha virt. eigenvalues -- 5.71390 5.76448 5.80701 5.86103 5.86347 Alpha virt. eigenvalues -- 5.89070 5.90520 5.91901 5.94801 5.98924 Alpha virt. eigenvalues -- 6.00263 6.00481 6.05156 6.09012 6.12776 Alpha virt. eigenvalues -- 6.17245 6.18227 6.23057 6.26686 6.28476 Alpha virt. eigenvalues -- 6.34019 6.40152 6.42617 6.47298 6.48971 Alpha virt. eigenvalues -- 6.50361 6.55085 6.58018 6.58608 6.60210 Alpha virt. eigenvalues -- 6.61436 6.62794 6.65762 6.66620 6.68617 Alpha virt. eigenvalues -- 6.72263 6.74076 6.76089 6.76991 6.80185 Alpha virt. eigenvalues -- 6.84146 6.87486 6.88894 6.91269 6.93742 Alpha virt. eigenvalues -- 6.96604 6.97230 6.98649 7.02147 7.05412 Alpha virt. eigenvalues -- 7.09420 7.10323 7.13088 7.17000 7.19134 Alpha virt. eigenvalues -- 7.21605 7.29610 7.31777 7.32558 7.42229 Alpha virt. eigenvalues -- 7.46625 7.52262 7.55388 7.63734 7.67290 Alpha virt. eigenvalues -- 7.80410 7.89941 7.95444 8.11189 8.32133 Alpha virt. eigenvalues -- 8.37314 13.92837 14.89071 15.04266 15.65401 Alpha virt. eigenvalues -- 16.82661 17.06449 17.87823 18.47895 18.96571 Beta occ. eigenvalues -- -19.35604 -19.33988 -19.30891 -19.29054 -10.37566 Beta occ. eigenvalues -- -10.36230 -10.30295 -10.29914 -10.28956 -1.25622 Beta occ. eigenvalues -- -1.20979 -1.05609 -0.96245 -0.88706 -0.86188 Beta occ. eigenvalues -- -0.78779 -0.72631 -0.67635 -0.63425 -0.61329 Beta occ. eigenvalues -- -0.58430 -0.57865 -0.54055 -0.53427 -0.52345 Beta occ. eigenvalues -- -0.50996 -0.49928 -0.48178 -0.46409 -0.45636 Beta occ. eigenvalues -- -0.44733 -0.42342 -0.41974 -0.40953 -0.38495 Beta occ. eigenvalues -- -0.32134 Beta virt. eigenvalues -- -0.05317 0.02717 0.03180 0.03679 0.04326 Beta virt. eigenvalues -- 0.05157 0.05380 0.05775 0.06295 0.06646 Beta virt. eigenvalues -- 0.07149 0.07693 0.08518 0.09899 0.11059 Beta virt. eigenvalues -- 0.11318 0.11483 0.11846 0.11996 0.12350 Beta virt. eigenvalues -- 0.12811 0.13469 0.13764 0.14549 0.14963 Beta virt. eigenvalues -- 0.15160 0.15562 0.15924 0.16179 0.16905 Beta virt. eigenvalues -- 0.17446 0.17941 0.18617 0.18689 0.19746 Beta virt. eigenvalues -- 0.20258 0.20649 0.21058 0.21461 0.22601 Beta virt. eigenvalues -- 0.23393 0.24130 0.24974 0.25289 0.25484 Beta virt. eigenvalues -- 0.25872 0.26674 0.27012 0.27341 0.27868 Beta virt. eigenvalues -- 0.28377 0.28653 0.28908 0.29218 0.29840 Beta virt. eigenvalues -- 0.30507 0.31428 0.31961 0.32176 0.32843 Beta virt. eigenvalues -- 0.33083 0.33462 0.34569 0.34767 0.35103 Beta virt. eigenvalues -- 0.35363 0.35945 0.36494 0.37082 0.37382 Beta virt. eigenvalues -- 0.38043 0.38629 0.38842 0.39282 0.39783 Beta virt. eigenvalues -- 0.39959 0.40760 0.40898 0.41812 0.42150 Beta virt. eigenvalues -- 0.42289 0.42679 0.43717 0.43823 0.44185 Beta virt. eigenvalues -- 0.44378 0.45209 0.45698 0.46253 0.46717 Beta virt. eigenvalues -- 0.47141 0.47706 0.49456 0.49613 0.49749 Beta virt. eigenvalues -- 0.50304 0.50658 0.51302 0.52205 0.52695 Beta virt. eigenvalues -- 0.53247 0.54025 0.54339 0.54729 0.54997 Beta virt. eigenvalues -- 0.55406 0.55612 0.57112 0.57884 0.58132 Beta virt. eigenvalues -- 0.58523 0.58819 0.60049 0.60573 0.60904 Beta virt. eigenvalues -- 0.61720 0.62756 0.63329 0.64816 0.65104 Beta virt. eigenvalues -- 0.65931 0.66020 0.67283 0.67635 0.68408 Beta virt. eigenvalues -- 0.69816 0.70084 0.70828 0.71970 0.72641 Beta virt. eigenvalues -- 0.73449 0.73734 0.74377 0.75188 0.75343 Beta virt. eigenvalues -- 0.76675 0.76806 0.77001 0.77978 0.79280 Beta virt. eigenvalues -- 0.79720 0.80769 0.80847 0.81708 0.82179 Beta virt. eigenvalues -- 0.83198 0.83659 0.84254 0.85043 0.85244 Beta virt. eigenvalues -- 0.85667 0.86149 0.87123 0.87717 0.89283 Beta virt. eigenvalues -- 0.89676 0.89851 0.90542 0.90913 0.91485 Beta virt. eigenvalues -- 0.92233 0.92432 0.93863 0.93987 0.94631 Beta virt. eigenvalues -- 0.94744 0.95917 0.96807 0.97300 0.98042 Beta virt. eigenvalues -- 0.98358 0.99255 0.99668 1.00116 1.00527 Beta virt. eigenvalues -- 1.01837 1.02463 1.02894 1.03168 1.03723 Beta virt. eigenvalues -- 1.04465 1.05596 1.06059 1.06533 1.07509 Beta virt. eigenvalues -- 1.07731 1.08705 1.09552 1.10496 1.11034 Beta virt. eigenvalues -- 1.11414 1.12587 1.13501 1.13800 1.14241 Beta virt. eigenvalues -- 1.15216 1.15500 1.16099 1.16341 1.16735 Beta virt. eigenvalues -- 1.18095 1.18798 1.19703 1.20315 1.21096 Beta virt. eigenvalues -- 1.21178 1.22062 1.22822 1.23653 1.24566 Beta virt. eigenvalues -- 1.25788 1.26562 1.27840 1.29460 1.29483 Beta virt. eigenvalues -- 1.30316 1.30683 1.32042 1.32806 1.34234 Beta virt. eigenvalues -- 1.35011 1.35777 1.36332 1.36985 1.38036 Beta virt. eigenvalues -- 1.39022 1.40023 1.40483 1.41135 1.42337 Beta virt. eigenvalues -- 1.43098 1.43894 1.45043 1.45742 1.46222 Beta virt. eigenvalues -- 1.46463 1.46820 1.47473 1.48329 1.49176 Beta virt. eigenvalues -- 1.50947 1.51440 1.51684 1.52631 1.53291 Beta virt. eigenvalues -- 1.53970 1.54261 1.54724 1.55631 1.56487 Beta virt. eigenvalues -- 1.57041 1.58163 1.58565 1.59786 1.59984 Beta virt. eigenvalues -- 1.60566 1.61310 1.61732 1.61755 1.63552 Beta virt. eigenvalues -- 1.64255 1.65136 1.66601 1.66944 1.68158 Beta virt. eigenvalues -- 1.68387 1.68715 1.70011 1.70646 1.70834 Beta virt. eigenvalues -- 1.71629 1.72505 1.73481 1.74712 1.75293 Beta virt. eigenvalues -- 1.76200 1.77325 1.78362 1.79054 1.80250 Beta virt. eigenvalues -- 1.81359 1.81535 1.82540 1.84229 1.84708 Beta virt. eigenvalues -- 1.85288 1.85864 1.86811 1.87313 1.88064 Beta virt. eigenvalues -- 1.88464 1.90695 1.91041 1.92128 1.93005 Beta virt. eigenvalues -- 1.94914 1.95574 1.96600 1.97422 1.99449 Beta virt. eigenvalues -- 2.00770 2.01782 2.03557 2.04184 2.04440 Beta virt. eigenvalues -- 2.05194 2.06369 2.07802 2.08601 2.10905 Beta virt. eigenvalues -- 2.11151 2.12459 2.13560 2.14435 2.14666 Beta virt. eigenvalues -- 2.15462 2.17108 2.18403 2.19202 2.19432 Beta virt. eigenvalues -- 2.21775 2.22613 2.23206 2.23881 2.24991 Beta virt. eigenvalues -- 2.25682 2.27499 2.29132 2.30671 2.31066 Beta virt. eigenvalues -- 2.31594 2.32590 2.33821 2.34084 2.34692 Beta virt. eigenvalues -- 2.36573 2.37502 2.40251 2.40698 2.42328 Beta virt. eigenvalues -- 2.44442 2.44777 2.46836 2.47177 2.48994 Beta virt. eigenvalues -- 2.51893 2.54371 2.54827 2.56732 2.56969 Beta virt. eigenvalues -- 2.58089 2.58572 2.60478 2.63263 2.63631 Beta virt. eigenvalues -- 2.66852 2.68287 2.69769 2.70602 2.73428 Beta virt. eigenvalues -- 2.74660 2.77056 2.77898 2.79832 2.80814 Beta virt. eigenvalues -- 2.83888 2.85712 2.86529 2.87618 2.90265 Beta virt. eigenvalues -- 2.90985 2.93658 2.97084 2.97425 2.99565 Beta virt. eigenvalues -- 3.00966 3.02566 3.05216 3.06259 3.10557 Beta virt. eigenvalues -- 3.11673 3.12770 3.16206 3.17246 3.19382 Beta virt. eigenvalues -- 3.21330 3.23151 3.24176 3.25484 3.26645 Beta virt. eigenvalues -- 3.27739 3.31008 3.31875 3.33341 3.34059 Beta virt. eigenvalues -- 3.36310 3.36831 3.38968 3.39386 3.40410 Beta virt. eigenvalues -- 3.42401 3.43060 3.44753 3.46213 3.47061 Beta virt. eigenvalues -- 3.48701 3.50132 3.50746 3.52673 3.53997 Beta virt. eigenvalues -- 3.55314 3.55804 3.57680 3.58372 3.58695 Beta virt. eigenvalues -- 3.60844 3.62765 3.64036 3.65698 3.66255 Beta virt. eigenvalues -- 3.66947 3.68595 3.69143 3.71100 3.72269 Beta virt. eigenvalues -- 3.73103 3.74952 3.75953 3.76188 3.77005 Beta virt. eigenvalues -- 3.78110 3.79294 3.81791 3.83513 3.85384 Beta virt. eigenvalues -- 3.85642 3.86772 3.87568 3.88884 3.91511 Beta virt. eigenvalues -- 3.92803 3.93785 3.94144 3.94964 3.96302 Beta virt. eigenvalues -- 3.97682 3.99737 4.01947 4.02302 4.03117 Beta virt. eigenvalues -- 4.04355 4.04947 4.07786 4.08406 4.08773 Beta virt. eigenvalues -- 4.09999 4.12447 4.13145 4.13614 4.16570 Beta virt. eigenvalues -- 4.18098 4.18553 4.19219 4.22564 4.24558 Beta virt. eigenvalues -- 4.26207 4.26452 4.28383 4.30525 4.31361 Beta virt. eigenvalues -- 4.34326 4.35221 4.35647 4.36516 4.37519 Beta virt. eigenvalues -- 4.40287 4.41514 4.43452 4.44039 4.45377 Beta virt. eigenvalues -- 4.46798 4.47922 4.50638 4.51293 4.52701 Beta virt. eigenvalues -- 4.54551 4.56125 4.58392 4.58478 4.61358 Beta virt. eigenvalues -- 4.61873 4.63373 4.63945 4.66252 4.68536 Beta virt. eigenvalues -- 4.69026 4.70130 4.71704 4.72552 4.75018 Beta virt. eigenvalues -- 4.76917 4.78912 4.80677 4.82181 4.83819 Beta virt. eigenvalues -- 4.84750 4.87686 4.88726 4.91460 4.92320 Beta virt. eigenvalues -- 4.93654 4.96262 4.97774 4.98637 5.00173 Beta virt. eigenvalues -- 5.01067 5.02821 5.06234 5.06570 5.07081 Beta virt. eigenvalues -- 5.08887 5.09825 5.11289 5.11894 5.15129 Beta virt. eigenvalues -- 5.16917 5.17600 5.19134 5.21137 5.23046 Beta virt. eigenvalues -- 5.24287 5.27050 5.28973 5.29809 5.31117 Beta virt. eigenvalues -- 5.34831 5.37869 5.39114 5.40005 5.40661 Beta virt. eigenvalues -- 5.43360 5.45000 5.47626 5.50420 5.51710 Beta virt. eigenvalues -- 5.56642 5.58142 5.61747 5.63254 5.68195 Beta virt. eigenvalues -- 5.69105 5.71759 5.76550 5.80889 5.86323 Beta virt. eigenvalues -- 5.87322 5.89207 5.90675 5.92148 5.94895 Beta virt. eigenvalues -- 5.99018 6.00516 6.00706 6.05360 6.09540 Beta virt. eigenvalues -- 6.13000 6.18352 6.18740 6.23396 6.26986 Beta virt. eigenvalues -- 6.29010 6.34232 6.40255 6.42997 6.47495 Beta virt. eigenvalues -- 6.49122 6.51068 6.55479 6.58238 6.59467 Beta virt. eigenvalues -- 6.61177 6.62198 6.63127 6.66392 6.67123 Beta virt. eigenvalues -- 6.69193 6.72854 6.74478 6.77227 6.77754 Beta virt. eigenvalues -- 6.80708 6.84536 6.87703 6.89877 6.91590 Beta virt. eigenvalues -- 6.94215 6.97027 6.98206 6.99572 7.02666 Beta virt. eigenvalues -- 7.06616 7.10478 7.11098 7.14855 7.18213 Beta virt. eigenvalues -- 7.19805 7.22632 7.30784 7.32572 7.33496 Beta virt. eigenvalues -- 7.43216 7.47074 7.53423 7.56317 7.65314 Beta virt. eigenvalues -- 7.67938 7.80786 7.90835 7.97250 8.11333 Beta virt. eigenvalues -- 8.32371 8.37812 13.94171 14.89238 15.04488 Beta virt. eigenvalues -- 15.65729 16.83206 17.06510 17.87907 18.47958 Beta virt. eigenvalues -- 18.96972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.213447 0.381973 0.409184 0.417381 -0.316053 -0.055851 2 H 0.381973 0.390232 -0.017158 -0.003001 -0.011440 0.007633 3 H 0.409184 -0.017158 0.377869 -0.000058 0.034901 -0.020234 4 H 0.417381 -0.003001 -0.000058 0.370001 -0.045335 -0.007904 5 C -0.316053 -0.011440 0.034901 -0.045335 6.350602 0.243077 6 H -0.055851 0.007633 -0.020234 -0.007904 0.243077 0.458182 7 C -0.123541 -0.052495 -0.008576 0.004501 -0.331677 -0.087768 8 H 0.007120 -0.004704 -0.009906 0.002971 -0.095937 -0.005520 9 C -0.042636 0.010543 -0.012832 -0.001638 0.005097 0.014055 10 H 0.009083 0.001290 0.000182 0.000115 0.003848 -0.003947 11 H -0.012410 -0.000349 -0.001674 0.000441 -0.071514 -0.006722 12 C 0.010071 0.003162 0.002273 0.000781 -0.037278 0.000294 13 H 0.002363 -0.001405 0.000773 -0.000056 0.001201 0.000269 14 H 0.003022 0.001606 0.000332 0.000061 0.002902 0.000291 15 H -0.001862 -0.006383 0.000569 0.000272 -0.003789 -0.000123 16 O 0.069235 0.008722 -0.003570 -0.000245 -0.253657 -0.015823 17 O -0.008810 -0.012879 0.004156 -0.019139 -0.116543 0.002162 18 H -0.000919 0.001107 -0.000734 -0.001051 -0.025548 0.018712 19 O 0.008796 0.003215 0.001420 -0.001203 0.114596 0.014569 20 O 0.015085 0.001676 -0.001547 0.005613 -0.157961 0.011757 7 8 9 10 11 12 1 C -0.123541 0.007120 -0.042636 0.009083 -0.012410 0.010071 2 H -0.052495 -0.004704 0.010543 0.001290 -0.000349 0.003162 3 H -0.008576 -0.009906 -0.012832 0.000182 -0.001674 0.002273 4 H 0.004501 0.002971 -0.001638 0.000115 0.000441 0.000781 5 C -0.331677 -0.095937 0.005097 0.003848 -0.071514 -0.037278 6 H -0.087768 -0.005520 0.014055 -0.003947 -0.006722 0.000294 7 C 6.025188 0.367092 -0.065228 -0.118907 0.016413 0.057749 8 H 0.367092 0.520502 -0.060173 -0.021564 0.015995 0.007614 9 C -0.065228 -0.060173 5.722537 0.474072 0.422728 -0.025988 10 H -0.118907 -0.021564 0.474072 0.523691 -0.052157 -0.062876 11 H 0.016413 0.015995 0.422728 -0.052157 0.561384 -0.025936 12 C 0.057749 0.007614 -0.025988 -0.062876 -0.025936 5.820378 13 H -0.019092 -0.004730 0.012505 0.006904 -0.017201 0.313140 14 H -0.008503 -0.000313 -0.053246 0.007810 -0.025756 0.467176 15 H 0.004329 0.001119 -0.002485 -0.016341 0.006541 0.388157 16 O 0.058562 0.001038 -0.035475 -0.000387 0.000320 0.016847 17 O -0.007906 0.002757 -0.018522 -0.001683 -0.001335 0.003395 18 H 0.007570 0.000959 0.002577 -0.000014 -0.000525 -0.001630 19 O -0.298502 -0.071258 0.056528 0.019721 0.008453 0.007445 20 O 0.031983 0.042620 -0.016672 -0.001304 -0.002861 -0.006800 13 14 15 16 17 18 1 C 0.002363 0.003022 -0.001862 0.069235 -0.008810 -0.000919 2 H -0.001405 0.001606 -0.006383 0.008722 -0.012879 0.001107 3 H 0.000773 0.000332 0.000569 -0.003570 0.004156 -0.000734 4 H -0.000056 0.000061 0.000272 -0.000245 -0.019139 -0.001051 5 C 0.001201 0.002902 -0.003789 -0.253657 -0.116543 -0.025548 6 H 0.000269 0.000291 -0.000123 -0.015823 0.002162 0.018712 7 C -0.019092 -0.008503 0.004329 0.058562 -0.007906 0.007570 8 H -0.004730 -0.000313 0.001119 0.001038 0.002757 0.000959 9 C 0.012505 -0.053246 -0.002485 -0.035475 -0.018522 0.002577 10 H 0.006904 0.007810 -0.016341 -0.000387 -0.001683 -0.000014 11 H -0.017201 -0.025756 0.006541 0.000320 -0.001335 -0.000525 12 C 0.313140 0.467176 0.388157 0.016847 0.003395 -0.001630 13 H 0.376578 -0.005705 0.011051 0.018847 0.000022 -0.000024 14 H -0.005705 0.421243 -0.023100 0.002469 -0.000445 -0.000122 15 H 0.011051 -0.023100 0.395162 0.002906 0.000772 -0.000049 16 O 0.018847 0.002469 0.002906 8.752836 -0.185921 0.044604 17 O 0.000022 -0.000445 0.000772 -0.185921 8.487907 0.176896 18 H -0.000024 -0.000122 -0.000049 0.044604 0.176896 0.601835 19 O 0.002329 0.000254 0.000922 0.002589 0.004395 -0.001088 20 O -0.001710 0.000326 -0.000634 0.001441 0.005727 -0.000239 19 20 1 C 0.008796 0.015085 2 H 0.003215 0.001676 3 H 0.001420 -0.001547 4 H -0.001203 0.005613 5 C 0.114596 -0.157961 6 H 0.014569 0.011757 7 C -0.298502 0.031983 8 H -0.071258 0.042620 9 C 0.056528 -0.016672 10 H 0.019721 -0.001304 11 H 0.008453 -0.002861 12 C 0.007445 -0.006800 13 H 0.002329 -0.001710 14 H 0.000254 0.000326 15 H 0.000922 -0.000634 16 O 0.002589 0.001441 17 O 0.004395 0.005727 18 H -0.001088 -0.000239 19 O 8.838950 -0.163948 20 O -0.163948 8.750745 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.013433 0.007756 -0.005382 0.011631 -0.048350 -0.002377 2 H 0.007756 0.023332 0.004152 -0.008257 -0.000753 -0.000966 3 H -0.005382 0.004152 -0.001146 -0.003593 0.012545 0.001893 4 H 0.011631 -0.008257 -0.003593 0.025974 -0.032772 -0.002151 5 C -0.048350 -0.000753 0.012545 -0.032772 0.906876 0.065738 6 H -0.002377 -0.000966 0.001893 -0.002151 0.065738 -0.058937 7 C 0.020506 0.001454 0.000131 0.003475 -0.063073 -0.013162 8 H 0.005633 -0.001256 -0.002819 0.002359 -0.041253 -0.005855 9 C 0.002613 -0.000784 -0.000449 0.000440 -0.015472 -0.002988 10 H -0.000325 -0.000067 -0.000060 0.000000 -0.001227 -0.000002 11 H 0.001076 -0.000018 -0.000327 0.000290 -0.011398 -0.001001 12 C 0.000103 -0.001493 -0.000061 0.000520 -0.001085 -0.000116 13 H 0.000012 0.001119 0.000622 -0.000726 0.001731 0.000173 14 H -0.000203 -0.000126 -0.000062 0.000038 -0.000085 -0.000067 15 H 0.000019 -0.000188 -0.000026 0.000091 -0.000139 0.000037 16 O 0.001819 0.001393 -0.000457 -0.000248 -0.086693 -0.003818 17 O 0.005547 -0.001917 -0.000828 0.004426 -0.019145 -0.001830 18 H -0.001113 0.000000 0.000070 -0.000343 0.004648 0.000294 19 O -0.001368 0.000113 0.000220 -0.000668 0.011070 0.001724 20 O 0.008014 -0.000114 -0.002860 0.004064 -0.138743 -0.062931 7 8 9 10 11 12 1 C 0.020506 0.005633 0.002613 -0.000325 0.001076 0.000103 2 H 0.001454 -0.001256 -0.000784 -0.000067 -0.000018 -0.001493 3 H 0.000131 -0.002819 -0.000449 -0.000060 -0.000327 -0.000061 4 H 0.003475 0.002359 0.000440 0.000000 0.000290 0.000520 5 C -0.063073 -0.041253 -0.015472 -0.001227 -0.011398 -0.001085 6 H -0.013162 -0.005855 -0.002988 -0.000002 -0.001001 -0.000116 7 C 0.021002 -0.004635 -0.012455 -0.005489 -0.002899 0.005574 8 H -0.004635 0.013495 0.006105 0.002043 0.002343 -0.000208 9 C -0.012455 0.006105 0.012250 0.003793 0.004622 -0.001143 10 H -0.005489 0.002043 0.003793 0.002395 0.001788 -0.001162 11 H -0.002899 0.002343 0.004622 0.001788 0.000954 -0.000541 12 C 0.005574 -0.000208 -0.001143 -0.001162 -0.000541 0.003134 13 H 0.002809 -0.001771 -0.004188 -0.000670 -0.002262 -0.001494 14 H 0.001073 0.000212 0.000335 0.000145 -0.000047 -0.001503 15 H -0.000364 0.000029 -0.000049 -0.000077 0.000109 0.000764 16 O 0.011930 0.004103 0.004076 0.000259 0.001682 -0.001344 17 O 0.003006 0.000972 0.000176 0.000010 0.001185 0.000681 18 H -0.000482 -0.000085 -0.000091 -0.000001 -0.000073 0.000023 19 O -0.002610 0.001094 0.003414 0.000321 -0.000183 -0.000355 20 O 0.032087 0.013905 0.003610 0.000038 0.002813 0.000120 13 14 15 16 17 18 1 C 0.000012 -0.000203 0.000019 0.001819 0.005547 -0.001113 2 H 0.001119 -0.000126 -0.000188 0.001393 -0.001917 0.000000 3 H 0.000622 -0.000062 -0.000026 -0.000457 -0.000828 0.000070 4 H -0.000726 0.000038 0.000091 -0.000248 0.004426 -0.000343 5 C 0.001731 -0.000085 -0.000139 -0.086693 -0.019145 0.004648 6 H 0.000173 -0.000067 0.000037 -0.003818 -0.001830 0.000294 7 C 0.002809 0.001073 -0.000364 0.011930 0.003006 -0.000482 8 H -0.001771 0.000212 0.000029 0.004103 0.000972 -0.000085 9 C -0.004188 0.000335 -0.000049 0.004076 0.000176 -0.000091 10 H -0.000670 0.000145 -0.000077 0.000259 0.000010 -0.000001 11 H -0.002262 -0.000047 0.000109 0.001682 0.001185 -0.000073 12 C -0.001494 -0.001503 0.000764 -0.001344 0.000681 0.000023 13 H 0.004397 0.000534 -0.000664 0.000923 -0.000921 0.000106 14 H 0.000534 -0.000950 0.000620 -0.000238 0.000065 -0.000003 15 H -0.000664 0.000620 -0.001122 0.000006 0.000073 -0.000006 16 O 0.000923 -0.000238 0.000006 0.168504 -0.011519 0.000817 17 O -0.000921 0.000065 0.000073 -0.011519 0.017488 -0.001635 18 H 0.000106 -0.000003 -0.000006 0.000817 -0.001635 0.001455 19 O -0.000111 -0.000084 0.000033 -0.004518 -0.001047 0.000284 20 O -0.000914 0.000100 -0.000008 0.014543 0.002377 -0.000953 19 20 1 C -0.001368 0.008014 2 H 0.000113 -0.000114 3 H 0.000220 -0.002860 4 H -0.000668 0.004064 5 C 0.011070 -0.138743 6 H 0.001724 -0.062931 7 C -0.002610 0.032087 8 H 0.001094 0.013905 9 C 0.003414 0.003610 10 H 0.000321 0.000038 11 H -0.000183 0.002813 12 C -0.000355 0.000120 13 H -0.000111 -0.000914 14 H -0.000084 0.000100 15 H 0.000033 -0.000008 16 O -0.004518 0.014543 17 O -0.001047 0.002377 18 H 0.000284 -0.000953 19 O 0.028896 -0.022177 20 O -0.022177 0.560001 Mulliken charges and spin densities: 1 2 1 C -0.984677 -0.007823 2 H 0.298656 0.023378 3 H 0.244631 0.001565 4 H 0.277495 0.004551 5 C 0.710507 0.542422 6 H 0.432892 -0.086343 7 C 0.548810 -0.002122 8 H 0.304318 -0.005588 9 C -0.385747 0.003814 10 H 0.232465 0.001710 11 H 0.186165 -0.001889 12 C -0.937975 0.000411 13 H 0.303940 -0.001295 14 H 0.209695 -0.000248 15 H 0.242965 -0.000863 16 O -0.485337 0.101218 17 O -0.315003 -0.002834 18 H 0.177680 0.002912 19 O -0.548182 0.014049 20 O -0.513297 0.412973 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.163896 0.021670 5 C 0.710507 0.542422 7 C 0.853128 -0.007710 9 C 0.032883 0.003636 12 C -0.181375 -0.001994 16 O -0.485337 0.101218 17 O -0.137323 0.000079 19 O -0.548182 0.014049 20 O -0.080405 0.326630 APT charges: 1 1 C -2.076533 2 H 0.568815 3 H 0.588968 4 H 0.739608 5 C 0.266024 6 H 0.593588 7 C -0.106511 8 H 0.665255 9 C -0.985642 10 H 0.760403 11 H 0.382341 12 C -2.107462 13 H 0.322573 14 H 0.912649 15 H 0.607059 16 O -0.157310 17 O -0.854562 18 H 0.723462 19 O -0.277312 20 O -0.565412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.179142 5 C 0.266024 7 C 0.558745 9 C 0.157102 12 C -0.265181 16 O -0.157310 17 O -0.131100 19 O -0.277312 20 O 0.028175 Electronic spatial extent (au): = 1325.1422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1840 Y= -3.0148 Z= 0.6222 Tot= 3.0839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3802 YY= -65.8666 ZZ= -50.6992 XY= -1.0403 XZ= 2.9689 YZ= 0.3406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6018 YY= -10.8846 ZZ= 4.2828 XY= -1.0403 XZ= 2.9689 YZ= 0.3406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3582 YYY= -14.5359 ZZZ= -11.3435 XYY= 0.9439 XXY= 2.1018 XXZ= -15.0492 XZZ= -14.5280 YZZ= -0.8073 YYZ= 0.0489 XYZ= 1.4331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.3078 YYYY= -644.4615 ZZZZ= -269.2701 XXXY= 12.4389 XXXZ= 42.3089 YYYX= 12.7848 YYYZ= 0.8150 ZZZX= 30.5773 ZZZY= 10.9655 XXYY= -237.7560 XXZZ= -145.8961 YYZZ= -149.7717 XXYZ= 9.3455 YYXZ= 0.0693 ZZXY= 9.3380 N-N= 5.068605819663D+02 E-N=-2.180365839715D+03 KE= 4.946222164846D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.795 4.138 104.735 -0.893 0.811 87.079 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00351 3.94467 1.40756 1.31580 2 H(1) 0.01564 69.90491 24.94381 23.31777 3 H(1) 0.00034 1.50241 0.53610 0.50115 4 H(1) 0.00453 20.26554 7.23125 6.75986 5 C(13) 0.05884 66.15296 23.60502 22.06625 6 H(1) -0.01696 -75.80868 -27.05042 -25.28706 7 C(13) -0.01526 -17.15589 -6.12165 -5.72259 8 H(1) 0.00091 4.08040 1.45599 1.36107 9 C(13) 0.00138 1.55516 0.55492 0.51875 10 H(1) 0.00087 3.90994 1.39516 1.30422 11 H(1) -0.00021 -0.96075 -0.34282 -0.32047 12 C(13) -0.00024 -0.27445 -0.09793 -0.09155 13 H(1) -0.00002 -0.08814 -0.03145 -0.02940 14 H(1) -0.00006 -0.25676 -0.09162 -0.08565 15 H(1) 0.00000 0.01388 0.00495 0.00463 16 O(17) 0.02157 -13.07745 -4.66636 -4.36217 17 O(17) 0.02260 -13.69937 -4.88828 -4.56962 18 H(1) 0.00078 3.48127 1.24221 1.16123 19 O(17) 0.04129 -25.02874 -8.93088 -8.34869 20 O(17) 0.03841 -23.28553 -8.30886 -7.76722 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.017184 0.007984 0.009200 2 Atom -0.005491 0.004754 0.000737 3 Atom -0.007911 -0.004857 0.012767 4 Atom 0.002580 -0.001419 -0.001161 5 Atom 0.031450 0.297835 -0.329285 6 Atom -0.076526 0.175834 -0.099309 7 Atom 0.000117 0.018871 -0.018988 8 Atom 0.006330 -0.002959 -0.003371 9 Atom 0.007053 -0.006035 -0.001019 10 Atom 0.003853 -0.001404 -0.002449 11 Atom 0.002643 -0.002670 0.000026 12 Atom 0.002850 -0.000390 -0.002461 13 Atom 0.001063 0.001948 -0.003011 14 Atom 0.001406 -0.000089 -0.001317 15 Atom 0.002480 -0.000665 -0.001814 16 Atom -0.271670 0.593822 -0.322152 17 Atom 0.047841 -0.033769 -0.014072 18 Atom 0.003962 -0.004327 0.000365 19 Atom 0.036993 -0.066811 0.029818 20 Atom -0.191796 1.111466 -0.919670 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001791 0.000604 -0.029131 2 Atom -0.002638 -0.001010 -0.005607 3 Atom -0.000390 -0.000271 -0.002705 4 Atom 0.007250 -0.008301 -0.005538 5 Atom -0.467004 0.027485 -0.039899 6 Atom 0.014478 -0.007142 -0.020010 7 Atom 0.017209 -0.012564 -0.012737 8 Atom 0.001072 0.008280 -0.000521 9 Atom -0.004010 -0.009095 0.002395 10 Atom -0.000410 -0.001687 0.000576 11 Atom -0.001356 -0.004707 0.001867 12 Atom -0.003114 -0.000451 -0.000167 13 Atom -0.004537 -0.000238 0.000258 14 Atom -0.001705 -0.000498 0.000308 15 Atom -0.002139 0.001173 -0.000693 16 Atom -0.192132 0.018679 -0.103160 17 Atom -0.058552 -0.001925 -0.000899 18 Atom 0.001956 0.005476 0.001862 19 Atom 0.085960 0.177573 0.040480 20 Atom 1.197956 0.024703 0.063000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0208 -2.785 -0.994 -0.929 0.2366 0.6989 0.6749 1 C(13) Bbb -0.0170 -2.285 -0.815 -0.762 0.9711 -0.1482 -0.1870 Bcc 0.0378 5.070 1.809 1.691 0.0306 -0.6997 0.7138 Baa -0.0071 -3.773 -1.346 -1.259 0.8517 0.3672 0.3739 2 H(1) Bbb -0.0018 -0.965 -0.344 -0.322 -0.5118 0.4298 0.7438 Bcc 0.0089 4.738 1.691 1.580 -0.1125 0.8249 -0.5540 Baa -0.0080 -4.257 -1.519 -1.420 0.9879 0.1517 0.0327 3 H(1) Bbb -0.0052 -2.772 -0.989 -0.925 -0.1548 0.9773 0.1448 Bcc 0.0132 7.030 2.508 2.345 -0.0100 -0.1481 0.9889 Baa -0.0078 -4.176 -1.490 -1.393 0.6725 -0.1313 0.7284 4 H(1) Bbb -0.0066 -3.538 -1.263 -1.180 -0.2922 0.8571 0.4243 Bcc 0.0145 7.714 2.753 2.573 0.6800 0.4982 -0.5380 Baa -0.3321 -44.560 -15.900 -14.864 0.1190 0.1504 0.9814 5 C(13) Bbb -0.3206 -43.020 -15.351 -14.350 0.7899 0.5845 -0.1853 Bcc 0.6527 87.580 31.251 29.214 -0.6016 0.7973 -0.0492 Baa -0.1022 -54.550 -19.465 -18.196 0.2370 0.0574 0.9698 6 H(1) Bbb -0.0759 -40.508 -14.454 -13.512 0.9697 -0.0743 -0.2326 Bcc 0.1782 95.058 33.919 31.708 0.0586 0.9956 -0.0733 Baa -0.0257 -3.446 -1.230 -1.150 0.3680 0.1214 0.9219 7 C(13) Bbb -0.0091 -1.217 -0.434 -0.406 0.7769 -0.5848 -0.2331 Bcc 0.0347 4.663 1.664 1.555 0.5108 0.8020 -0.3095 Baa -0.0083 -4.428 -1.580 -1.477 -0.4944 0.1821 0.8499 8 H(1) Bbb -0.0028 -1.499 -0.535 -0.500 0.0494 0.9821 -0.1817 Bcc 0.0111 5.926 2.115 1.977 0.8678 0.0478 0.4946 Baa -0.0072 -0.969 -0.346 -0.323 0.4421 0.8358 0.3255 9 C(13) Bbb -0.0068 -0.916 -0.327 -0.306 0.3688 -0.5002 0.7834 Bcc 0.0141 1.886 0.673 0.629 0.8176 -0.2263 -0.5294 Baa -0.0030 -1.605 -0.573 -0.535 0.2133 -0.2818 0.9355 10 H(1) Bbb -0.0013 -0.704 -0.251 -0.235 0.1577 0.9549 0.2517 Bcc 0.0043 2.309 0.824 0.770 0.9642 -0.0939 -0.2481 Baa -0.0040 -2.158 -0.770 -0.720 0.3811 -0.5904 0.7115 11 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 0.5179 0.7738 0.3647 Bcc 0.0067 3.597 1.284 1.200 0.7659 -0.2295 -0.6007 Baa -0.0028 -0.371 -0.132 -0.124 0.3449 0.5076 0.7896 12 C(13) Bbb -0.0020 -0.267 -0.095 -0.089 0.3868 0.6896 -0.6122 Bcc 0.0048 0.638 0.228 0.213 0.8553 -0.5165 -0.0415 Baa -0.0031 -1.629 -0.581 -0.543 0.7402 0.6673 0.0828 13 H(1) Bbb -0.0030 -1.614 -0.576 -0.538 -0.0355 -0.0841 0.9958 Bcc 0.0061 3.243 1.157 1.082 -0.6714 0.7401 0.0386 Baa -0.0014 -0.750 -0.268 -0.250 0.1611 -0.0225 0.9867 14 H(1) Bbb -0.0012 -0.641 -0.229 -0.214 0.5366 0.8410 -0.0684 Bcc 0.0026 1.391 0.496 0.464 0.8283 -0.5405 -0.1476 Baa -0.0022 -1.151 -0.411 -0.384 -0.1088 0.2863 0.9520 15 H(1) Bbb -0.0017 -0.923 -0.329 -0.308 0.4875 0.8499 -0.1999 Bcc 0.0039 2.073 0.740 0.692 0.8663 -0.4424 0.2320 Baa -0.3339 24.164 8.622 8.060 0.1175 0.1337 0.9840 16 O(17) Bbb -0.3120 22.573 8.055 7.530 0.9715 0.1899 -0.1418 Bcc 0.6459 -46.737 -16.677 -15.590 -0.2059 0.9726 -0.1076 Baa -0.0644 4.659 1.662 1.554 0.4627 0.8859 0.0335 17 O(17) Bbb -0.0140 1.015 0.362 0.339 -0.0031 -0.0362 0.9993 Bcc 0.0784 -5.675 -2.025 -1.893 0.8865 -0.4625 -0.0140 Baa -0.0050 -2.655 -0.947 -0.886 -0.0134 0.9484 -0.3168 18 H(1) Bbb -0.0035 -1.873 -0.668 -0.625 -0.6140 0.2423 0.7512 Bcc 0.0085 4.528 1.616 1.510 0.7892 0.2046 0.5790 Baa -0.1582 11.450 4.086 3.819 0.7061 -0.4075 -0.5790 19 O(17) Bbb -0.0794 5.749 2.051 1.918 0.1017 0.8676 -0.4867 Bcc 0.2377 -17.198 -6.137 -5.737 0.7007 0.2848 0.6541 Baa -0.9266 67.047 23.924 22.364 0.3624 -0.2408 0.9004 20 O(17) Bbb -0.8986 65.022 23.201 21.689 0.7796 -0.4510 -0.4344 Bcc 1.8252 -132.068 -47.125 -44.053 0.5107 0.8594 0.0243 --------------------------------------------------------------------------------- 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 0.000037063 0.000547179 -0.000076454 2 1 -0.001081225 0.003849151 -0.001405760 3 1 -0.000624091 -0.001754802 -0.003540311 4 1 0.003759752 0.000999972 -0.000382596 5 6 0.002757566 -0.007157218 -0.005971730 6 1 0.004723576 0.010946453 -0.000762079 7 6 -0.003018778 0.006626637 -0.003192961 8 1 -0.000806987 -0.000939629 -0.002624255 9 6 -0.000663147 -0.000491805 0.001072102 10 1 -0.003493001 -0.002252125 0.000706027 11 1 0.000949804 0.000589572 0.003594755 12 6 -0.000341892 0.000906138 -0.000160179 13 1 0.002144657 0.002829378 -0.000194210 14 1 -0.003192037 0.002018434 0.002040151 15 1 -0.001695120 -0.000054931 -0.003700639 16 8 -0.013369124 -0.000827276 0.008037925 17 8 0.012566049 0.010790003 -0.009059828 18 1 0.004168049 -0.004871191 0.010041338 19 8 -0.010173670 -0.003781550 0.010650246 20 8 0.007352553 -0.017972390 -0.005071542 ------------------------------------------------------------------- Cartesian Forces: Max 0.017972390 RMS 0.005503279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017733250 RMS 0.003786247 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 --- -0.09337 0.00132 0.00190 0.00247 0.00264 Eigenvalues --- 0.00382 0.00807 0.01218 0.02453 0.02745 Eigenvalues --- 0.03304 0.03557 0.03804 0.04343 0.04359 Eigenvalues --- 0.04501 0.04595 0.04765 0.06136 0.07019 Eigenvalues --- 0.07181 0.09603 0.10829 0.11843 0.11998 Eigenvalues --- 0.12084 0.12663 0.13648 0.14147 0.14671 Eigenvalues --- 0.15867 0.16494 0.17331 0.19246 0.20715 Eigenvalues --- 0.22711 0.24985 0.26401 0.27358 0.28028 Eigenvalues --- 0.28526 0.30111 0.31798 0.32387 0.32411 Eigenvalues --- 0.32518 0.32739 0.32929 0.33453 0.33589 Eigenvalues --- 0.33678 0.34151 0.43660 0.48422 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.74070 -0.59679 -0.15164 0.10412 -0.07389 D5 D2 A35 D8 D24 1 0.06887 0.06261 -0.06113 0.05872 -0.05829 RFO step: Lambda0=6.235769938D-04 Lambda=-4.96956552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05208523 RMS(Int)= 0.00174320 Iteration 2 RMS(Cart)= 0.00165356 RMS(Int)= 0.00005120 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00005108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 -0.00402 0.00000 -0.01209 -0.01209 2.06589 R2 2.06782 -0.00394 0.00000 -0.01133 -0.01133 2.05649 R3 2.06496 -0.00388 0.00000 -0.01160 -0.01160 2.05336 R4 2.84937 -0.00682 0.00000 -0.01586 -0.01586 2.83352 R5 2.54543 -0.00138 0.00000 -0.06860 -0.06855 2.47688 R6 2.94000 -0.00934 0.00000 -0.02170 -0.02166 2.91833 R7 2.61826 -0.01084 0.00000 -0.01559 -0.01559 2.60267 R8 2.37133 -0.01218 0.00000 0.03071 0.03072 2.40205 R9 2.07911 -0.00286 0.00000 -0.00727 -0.00727 2.07184 R10 2.88672 -0.00786 0.00000 -0.02276 -0.02276 2.86396 R11 2.70927 -0.01074 0.00000 -0.03485 -0.03485 2.67441 R12 2.07377 -0.00419 0.00000 -0.01215 -0.01215 2.06162 R13 2.06877 -0.00375 0.00000 -0.01061 -0.01061 2.05816 R14 2.89922 -0.00660 0.00000 -0.01994 -0.01994 2.87928 R15 2.07051 -0.00347 0.00000 -0.01038 -0.01038 2.06013 R16 2.07014 -0.00429 0.00000 -0.01273 -0.01273 2.05741 R17 2.07360 -0.00402 0.00000 -0.01147 -0.01147 2.06213 R18 2.75569 -0.01773 0.00000 -0.07268 -0.07268 2.68301 R19 1.84386 -0.01190 0.00000 -0.02453 -0.02453 1.81933 R20 2.70161 -0.01370 0.00000 -0.07016 -0.07025 2.63136 A1 1.89299 0.00098 0.00000 0.00246 0.00242 1.89542 A2 1.88421 0.00105 0.00000 0.00635 0.00636 1.89057 A3 1.93639 -0.00170 0.00000 -0.00919 -0.00920 1.92719 A4 1.89873 0.00055 0.00000 0.00294 0.00295 1.90167 A5 1.91202 -0.00065 0.00000 -0.00473 -0.00475 1.90726 A6 1.93844 -0.00014 0.00000 0.00253 0.00253 1.94098 A7 1.92929 0.00078 0.00000 0.00522 0.00519 1.93448 A8 2.09384 -0.00051 0.00000 -0.01554 -0.01551 2.07833 A9 2.03983 -0.00012 0.00000 -0.00072 -0.00079 2.03904 A10 1.52722 -0.00141 0.00000 0.00480 0.00485 1.53207 A11 1.92263 0.00015 0.00000 0.00586 0.00588 1.92851 A12 1.88307 0.00086 0.00000 0.00347 0.00334 1.88641 A13 2.34552 -0.00252 0.00000 -0.01930 -0.01933 2.32619 A14 1.84695 0.00078 0.00000 0.00081 0.00070 1.84764 A15 2.07175 -0.00281 0.00000 -0.01700 -0.01698 2.05478 A16 1.81473 0.00049 0.00000 -0.00437 -0.00429 1.81043 A17 1.93591 0.00047 0.00000 -0.00404 -0.00421 1.93170 A18 1.90506 -0.00011 0.00000 0.00734 0.00737 1.91243 A19 1.88168 0.00129 0.00000 0.01877 0.01871 1.90040 A20 1.86399 0.00086 0.00000 0.00851 0.00855 1.87255 A21 1.90584 0.00100 0.00000 0.00074 0.00065 1.90649 A22 1.98094 -0.00356 0.00000 -0.01897 -0.01899 1.96194 A23 1.86682 -0.00037 0.00000 0.00349 0.00346 1.87028 A24 1.91532 0.00135 0.00000 0.00742 0.00746 1.92279 A25 1.92656 0.00089 0.00000 0.00031 0.00023 1.92679 A26 1.94926 -0.00094 0.00000 -0.00770 -0.00771 1.94155 A27 1.92360 0.00008 0.00000 0.00602 0.00602 1.92963 A28 1.94774 -0.00062 0.00000 -0.00357 -0.00359 1.94415 A29 1.87504 0.00054 0.00000 0.00197 0.00198 1.87702 A30 1.88797 0.00055 0.00000 0.00028 0.00024 1.88821 A31 1.87722 0.00048 0.00000 0.00352 0.00352 1.88074 A32 1.92414 -0.00311 0.00000 0.00322 0.00322 1.92736 A33 1.72964 -0.00064 0.00000 0.02184 0.02184 1.75147 A34 1.81547 0.00043 0.00000 0.00024 0.00017 1.81563 A35 1.62368 0.00253 0.00000 0.00690 0.00676 1.63044 D1 -2.96209 0.00090 0.00000 0.00981 0.00981 -2.95228 D2 -1.22823 -0.00060 0.00000 0.01180 0.01176 -1.21647 D3 1.10373 0.00008 0.00000 -0.00263 -0.00263 1.10110 D4 -0.87261 0.00063 0.00000 0.00406 0.00409 -0.86852 D5 0.86125 -0.00087 0.00000 0.00605 0.00604 0.86729 D6 -3.08997 -0.00019 0.00000 -0.00838 -0.00835 -3.09832 D7 1.22530 0.00081 0.00000 0.00624 0.00626 1.23156 D8 2.95916 -0.00069 0.00000 0.00824 0.00821 2.96737 D9 -0.99206 -0.00001 0.00000 -0.00619 -0.00618 -0.99824 D10 2.18683 -0.00053 0.00000 0.00238 0.00232 2.18916 D11 0.07199 0.00046 0.00000 0.01630 0.01620 0.08819 D12 -1.81565 0.00005 0.00000 0.01038 0.01033 -1.80532 D13 -0.42572 0.00030 0.00000 -0.01257 -0.01257 -0.43830 D14 1.76169 -0.00046 0.00000 -0.02984 -0.02985 1.73184 D15 -2.43210 -0.00010 0.00000 -0.01922 -0.01923 -2.45133 D16 1.53514 0.00026 0.00000 -0.00650 -0.00659 1.52856 D17 -2.56063 -0.00050 0.00000 -0.02377 -0.02386 -2.58449 D18 -0.47123 -0.00014 0.00000 -0.01315 -0.01325 -0.48447 D19 -2.82138 0.00001 0.00000 0.00150 0.00148 -2.81990 D20 -0.63397 -0.00074 0.00000 -0.01577 -0.01579 -0.64976 D21 1.45543 -0.00039 0.00000 -0.00515 -0.00518 1.45026 D22 0.80066 0.00019 0.00000 0.00938 0.00939 0.81006 D23 -1.41995 -0.00094 0.00000 -0.00272 -0.00269 -1.42264 D24 -3.06056 0.00026 0.00000 -0.01150 -0.01154 -3.07210 D25 0.35570 -0.00012 0.00000 -0.00580 -0.00580 0.34989 D26 2.99179 0.00053 0.00000 0.03327 0.03320 3.02500 D27 0.97897 0.00001 0.00000 0.02432 0.02425 1.00322 D28 -1.17845 0.00063 0.00000 0.03677 0.03667 -1.14178 D29 -1.14768 -0.00023 0.00000 0.01704 0.01707 -1.13061 D30 3.12269 -0.00075 0.00000 0.00809 0.00812 3.13080 D31 0.96527 -0.00014 0.00000 0.02054 0.02054 0.98580 D32 0.93720 0.00071 0.00000 0.03529 0.03537 0.97257 D33 -1.07562 0.00019 0.00000 0.02634 0.02641 -1.04921 D34 3.05014 0.00080 0.00000 0.03879 0.03883 3.08898 D35 0.73865 0.00090 0.00000 0.01748 0.01741 0.75606 D36 -1.22613 -0.00018 0.00000 0.01562 0.01565 -1.21049 D37 2.95270 -0.00144 0.00000 0.00510 0.00500 2.95770 D38 1.13405 -0.00029 0.00000 -0.00416 -0.00413 1.12992 D39 -3.06629 -0.00016 0.00000 -0.00268 -0.00266 -3.06895 D40 -0.98170 0.00010 0.00000 0.00342 0.00343 -0.97828 D41 -3.06528 -0.00059 0.00000 -0.00058 -0.00058 -3.06585 D42 -0.98243 -0.00046 0.00000 0.00090 0.00089 -0.98154 D43 1.10215 -0.00020 0.00000 0.00700 0.00697 1.10913 D44 -1.01201 0.00031 0.00000 0.00838 0.00838 -1.00363 D45 1.07083 0.00044 0.00000 0.00987 0.00985 1.08069 D46 -3.12777 0.00070 0.00000 0.01596 0.01594 -3.11183 D47 2.17776 -0.00091 0.00000 -0.12806 -0.12806 2.04970 D48 -0.61347 -0.00113 0.00000 -0.00968 -0.00952 -0.62299 Item Value Threshold Converged? Maximum Force 0.017733 0.000450 NO RMS Force 0.003786 0.000300 NO Maximum Displacement 0.186164 0.001800 NO RMS Displacement 0.052171 0.001200 NO Predicted change in Energy=-2.283453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986408 -0.749250 1.597826 2 1 0 -0.443341 -1.694759 1.676763 3 1 0 -0.732943 -0.130658 2.456539 4 1 0 -2.051316 -0.964141 1.619590 5 6 0 -0.603817 -0.029705 0.339186 6 1 0 -1.066804 1.196500 0.344012 7 6 0 0.814178 0.570079 0.218940 8 1 0 1.150321 0.752923 1.246367 9 6 0 1.851980 -0.222052 -0.550708 10 1 0 2.742231 0.403242 -0.632284 11 1 0 1.490121 -0.399478 -1.562533 12 6 0 2.197181 -1.541383 0.128781 13 1 0 1.337203 -2.211020 0.151174 14 1 0 2.995748 -2.050560 -0.408218 15 1 0 2.533505 -1.384518 1.154972 16 8 0 -0.905971 -0.654577 -0.850401 17 8 0 -2.237681 -1.146330 -0.827612 18 1 0 -2.624506 -0.631428 -1.543239 19 8 0 0.601677 1.805778 -0.437406 20 8 0 -0.521064 2.334649 0.194008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093224 0.000000 3 H 1.088250 1.771533 0.000000 4 H 1.086591 1.767103 1.770108 0.000000 5 C 1.499432 2.141792 2.123688 2.146593 0.000000 6 H 2.316130 3.244120 2.517058 2.695317 1.310710 7 C 2.623751 2.972557 2.809175 3.539309 1.544315 8 H 2.635462 2.952312 2.406640 3.652134 2.124260 9 C 3.598693 3.521221 3.966575 4.527319 2.619131 10 H 4.494928 4.458832 4.680034 5.469805 3.511016 11 H 4.030311 3.988617 4.600784 4.794426 2.852690 12 C 3.594552 3.064659 3.999278 4.539322 3.189832 13 H 3.103021 2.400893 3.732039 3.897821 2.925925 14 H 4.644910 4.037459 5.078976 5.546635 4.195156 15 H 3.604091 3.038113 3.733086 4.627437 3.513377 16 O 2.451377 2.771744 3.352653 2.740165 1.377273 17 O 2.757917 3.129269 3.752528 2.461041 2.297342 18 H 3.544508 4.031943 4.452752 3.231522 2.826442 19 O 3.632128 4.220845 3.729063 4.352247 2.329229 20 O 3.420188 4.294268 3.352861 3.905890 2.370252 6 7 8 9 10 6 H 0.000000 7 C 1.986490 0.000000 8 H 2.434471 1.096371 0.000000 9 C 3.366321 1.515541 2.161569 0.000000 10 H 4.011379 2.114191 2.487123 1.090960 0.000000 11 H 3.566500 2.137893 3.055063 1.089134 1.754282 12 C 4.265668 2.525688 2.758397 1.523648 2.158209 13 H 4.174641 2.830664 3.165332 2.171089 3.069573 14 H 5.254862 3.467034 3.742027 2.161469 2.477019 15 H 4.503503 2.766350 2.547588 2.173741 2.536521 16 O 2.208841 2.366894 3.256659 2.807702 3.804725 17 O 2.869235 3.654474 4.403079 4.201940 5.219086 18 H 3.054418 4.046411 4.893633 4.603437 5.540961 19 O 1.940531 1.415238 2.060244 2.384993 2.566526 20 O 1.271109 2.212962 2.530384 3.566884 3.881003 11 12 13 14 15 11 H 0.000000 12 C 2.159728 0.000000 13 H 2.498371 1.090174 0.000000 14 H 2.515040 1.088733 1.757680 0.000000 15 H 3.073075 1.091232 1.766878 1.760922 0.000000 16 O 2.512660 3.372651 2.908177 4.167457 4.047756 17 O 3.872261 4.553983 3.856343 5.327504 5.172195 18 H 4.121204 5.183853 4.589257 5.906730 5.869631 19 O 2.630285 3.750958 4.125784 4.539138 4.055320 20 O 3.821748 4.734632 4.911018 5.653380 4.907754 16 17 18 19 20 16 O 0.000000 17 O 1.419786 0.000000 18 H 1.853085 0.962746 0.000000 19 O 2.914947 4.114506 4.191788 0.000000 20 O 3.189737 4.013440 4.029902 1.392457 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 -0.991630 -0.741585 1.606970 2 1 0 -0.468611 -1.699513 1.669926 3 1 0 -0.715468 -0.138008 2.469360 4 1 0 -2.060699 -0.933422 1.638125 5 6 0 -0.606875 -0.016960 0.351908 6 1 0 -1.042787 1.218927 0.374801 7 6 0 0.822559 0.553023 0.222492 8 1 0 1.173630 0.717349 1.248053 9 6 0 1.834429 -0.253170 -0.566835 10 1 0 2.737250 0.353407 -0.651531 11 1 0 1.457935 -0.411689 -1.576457 12 6 0 2.157886 -1.587000 0.094811 13 1 0 1.283721 -2.237925 0.119529 14 1 0 2.939291 -2.107625 -0.456274 15 1 0 2.508555 -1.448636 1.118859 16 8 0 -0.935398 -0.622169 -0.840852 17 8 0 -2.277250 -1.084978 -0.808682 18 1 0 -2.660344 -0.554038 -1.514530 19 8 0 0.630176 1.800100 -0.418354 20 8 0 -0.473863 2.346461 0.230896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592445 1.4344332 1.0265322 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 513.4965788122 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 = 513.4844103538 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.004454 -0.003752 0.008607 Ang= -1.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810926956 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 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 0.000092486 -0.000317187 0.000027353 2 1 -0.000160124 0.000106819 0.000199132 3 1 -0.000012706 0.000009580 0.000017924 4 1 -0.000005569 -0.000002993 -0.000020250 5 6 -0.000202512 0.000311838 0.000183711 6 1 -0.000073645 -0.000198613 0.000286185 7 6 0.000295666 -0.000783711 0.000310248 8 1 -0.000002263 0.000207600 -0.000092526 9 6 0.000205246 -0.000057636 0.000015229 10 1 0.000111732 -0.000082143 0.000145025 11 1 -0.000016772 0.000117901 -0.000024846 12 6 0.000028734 -0.000241061 -0.000170822 13 1 0.000186379 -0.000034872 -0.000102488 14 1 0.000043729 0.000034729 0.000001250 15 1 -0.000066933 -0.000007937 0.000035229 16 8 0.001939123 0.000081984 -0.000046432 17 8 -0.001540187 -0.000981186 -0.000133202 18 1 -0.000435695 0.000413739 -0.000100368 19 8 0.000118603 0.000099288 -0.000662155 20 8 -0.000505292 0.001323863 0.000131802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939123 RMS 0.000438951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046523 RMS 0.000315234 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 --- -0.09462 -0.00043 0.00142 0.00211 0.00264 Eigenvalues --- 0.00382 0.00803 0.01223 0.02455 0.02740 Eigenvalues --- 0.03304 0.03598 0.03811 0.04343 0.04360 Eigenvalues --- 0.04508 0.04596 0.04766 0.06138 0.07018 Eigenvalues --- 0.07181 0.09620 0.10833 0.11898 0.12013 Eigenvalues --- 0.12087 0.12740 0.13665 0.14153 0.14678 Eigenvalues --- 0.15868 0.16506 0.17558 0.19284 0.20717 Eigenvalues --- 0.22734 0.25028 0.26685 0.27358 0.28129 Eigenvalues --- 0.28669 0.30386 0.31795 0.32381 0.32427 Eigenvalues --- 0.32537 0.32778 0.32944 0.33458 0.33589 Eigenvalues --- 0.33689 0.34181 0.43950 0.48484 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74024 0.59441 0.15290 -0.10577 0.07253 D5 A35 D2 D8 D24 1 -0.06991 0.06575 -0.06380 -0.05949 0.05885 RFO step: Lambda0=3.273787842D-07 Lambda=-1.02283757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09737472 RMS(Int)= 0.05659416 Iteration 2 RMS(Cart)= 0.03216023 RMS(Int)= 0.03695731 Iteration 3 RMS(Cart)= 0.03245902 RMS(Int)= 0.01747037 Iteration 4 RMS(Cart)= 0.02854151 RMS(Int)= 0.00262396 Iteration 5 RMS(Cart)= 0.00243452 RMS(Int)= 0.00016702 Iteration 6 RMS(Cart)= 0.00000893 RMS(Int)= 0.00016694 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06589 -0.00016 0.00000 -0.00162 -0.00162 2.06427 R2 2.05649 0.00002 0.00000 0.00057 0.00057 2.05706 R3 2.05336 0.00001 0.00000 -0.00041 -0.00041 2.05294 R4 2.83352 0.00031 0.00000 -0.00093 -0.00093 2.83259 R5 2.47688 0.00050 0.00000 0.02867 0.02845 2.50534 R6 2.91833 0.00040 0.00000 -0.00250 -0.00259 2.91574 R7 2.60267 0.00047 0.00000 0.01009 0.01009 2.61275 R8 2.40205 0.00061 0.00000 -0.02110 -0.02114 2.38091 R9 2.07184 -0.00005 0.00000 -0.00130 -0.00130 2.07054 R10 2.86396 0.00053 0.00000 0.00303 0.00303 2.86699 R11 2.67441 0.00083 0.00000 0.01082 0.01080 2.68521 R12 2.06162 0.00003 0.00000 -0.00026 -0.00026 2.06135 R13 2.05816 0.00001 0.00000 0.00042 0.00042 2.05858 R14 2.87928 0.00015 0.00000 0.00126 0.00126 2.88054 R15 2.06013 -0.00013 0.00000 -0.00232 -0.00232 2.05781 R16 2.05741 0.00002 0.00000 -0.00041 -0.00041 2.05700 R17 2.06213 0.00001 0.00000 0.00056 0.00056 2.06269 R18 2.68301 0.00205 0.00000 0.01139 0.01139 2.69440 R19 1.81933 0.00047 0.00000 0.00595 0.00595 1.82527 R20 2.63136 0.00077 0.00000 0.00909 0.00943 2.64079 A1 1.89542 -0.00013 0.00000 -0.00361 -0.00362 1.89180 A2 1.89057 -0.00011 0.00000 0.00021 0.00021 1.89078 A3 1.92719 0.00035 0.00000 0.00158 0.00158 1.92877 A4 1.90167 0.00001 0.00000 0.00278 0.00278 1.90446 A5 1.90726 -0.00004 0.00000 0.00431 0.00432 1.91158 A6 1.94098 -0.00009 0.00000 -0.00528 -0.00528 1.93570 A7 1.93448 -0.00005 0.00000 0.00534 0.00579 1.94027 A8 2.07833 0.00008 0.00000 0.00916 0.00913 2.08746 A9 2.03904 0.00003 0.00000 0.00260 0.00250 2.04154 A10 1.53207 0.00006 0.00000 -0.01105 -0.01144 1.52063 A11 1.92851 -0.00002 0.00000 -0.00366 -0.00389 1.92462 A12 1.88641 -0.00009 0.00000 -0.00620 -0.00605 1.88036 A13 2.32619 0.00034 0.00000 0.01086 0.00996 2.33615 A14 1.84764 -0.00013 0.00000 0.00297 0.00297 1.85061 A15 2.05478 0.00053 0.00000 0.00852 0.00849 2.06327 A16 1.81043 -0.00020 0.00000 -0.00872 -0.00897 1.80147 A17 1.93170 -0.00009 0.00000 0.00367 0.00358 1.93528 A18 1.91243 0.00003 0.00000 -0.00192 -0.00207 1.91036 A19 1.90040 -0.00017 0.00000 -0.00559 -0.00520 1.89519 A20 1.87255 -0.00027 0.00000 -0.00214 -0.00215 1.87040 A21 1.90649 -0.00024 0.00000 -0.00983 -0.00983 1.89666 A22 1.96194 0.00083 0.00000 0.01445 0.01446 1.97641 A23 1.87028 0.00015 0.00000 0.00381 0.00379 1.87407 A24 1.92279 -0.00026 0.00000 -0.00491 -0.00491 1.91787 A25 1.92679 -0.00024 0.00000 -0.00190 -0.00187 1.92492 A26 1.94155 0.00012 0.00000 0.00038 0.00037 1.94192 A27 1.92963 -0.00007 0.00000 -0.00504 -0.00504 1.92459 A28 1.94415 0.00001 0.00000 0.00259 0.00258 1.94673 A29 1.87702 -0.00006 0.00000 0.00081 0.00080 1.87783 A30 1.88821 -0.00002 0.00000 0.00219 0.00218 1.89039 A31 1.88074 0.00002 0.00000 -0.00088 -0.00088 1.87986 A32 1.92736 0.00026 0.00000 0.01397 0.01397 1.94133 A33 1.75147 0.00033 0.00000 0.02417 0.02417 1.77564 A34 1.81563 0.00031 0.00000 0.00072 0.00025 1.81589 A35 1.63044 -0.00044 0.00000 -0.00219 -0.00247 1.62797 D1 -2.95228 -0.00003 0.00000 0.05160 0.05168 -2.90060 D2 -1.21647 0.00005 0.00000 0.04562 0.04550 -1.17097 D3 1.10110 0.00003 0.00000 0.04954 0.04959 1.15069 D4 -0.86852 0.00000 0.00000 0.05081 0.05090 -0.81762 D5 0.86729 0.00008 0.00000 0.04484 0.04472 0.91201 D6 -3.09832 0.00006 0.00000 0.04876 0.04881 -3.04952 D7 1.23156 -0.00007 0.00000 0.05375 0.05383 1.28539 D8 2.96737 0.00001 0.00000 0.04778 0.04765 3.01502 D9 -0.99824 -0.00001 0.00000 0.05170 0.05174 -0.94650 D10 2.18916 0.00015 0.00000 0.07808 0.07823 2.26739 D11 0.08819 0.00005 0.00000 0.07181 0.07211 0.16030 D12 -1.80532 0.00012 0.00000 0.08297 0.08318 -1.72214 D13 -0.43830 0.00000 0.00000 -0.04705 -0.04705 -0.48535 D14 1.73184 0.00015 0.00000 -0.03371 -0.03368 1.69816 D15 -2.45133 0.00011 0.00000 -0.04236 -0.04209 -2.49342 D16 1.52856 0.00000 0.00000 -0.04559 -0.04537 1.48318 D17 -2.58449 0.00014 0.00000 -0.03225 -0.03200 -2.61649 D18 -0.48447 0.00010 0.00000 -0.04091 -0.04041 -0.52489 D19 -2.81990 -0.00002 0.00000 -0.05367 -0.05368 -2.87358 D20 -0.64976 0.00013 0.00000 -0.04033 -0.04031 -0.69006 D21 1.45026 0.00009 0.00000 -0.04898 -0.04872 1.40154 D22 0.81006 0.00002 0.00000 0.10353 0.10364 0.91369 D23 -1.42264 0.00009 0.00000 0.09713 0.09689 -1.32575 D24 -3.07210 0.00006 0.00000 0.11336 0.11349 -2.95860 D25 0.34989 -0.00011 0.00000 -0.06205 -0.06199 0.28790 D26 3.02500 0.00001 0.00000 0.15958 0.15952 -3.09866 D27 1.00322 0.00010 0.00000 0.16130 0.16123 1.16445 D28 -1.14178 0.00001 0.00000 0.16092 0.16088 -0.98090 D29 -1.13061 0.00017 0.00000 0.17335 0.17338 -0.95722 D30 3.13080 0.00026 0.00000 0.17507 0.17509 -2.97730 D31 0.98580 0.00017 0.00000 0.17469 0.17474 1.16054 D32 0.97257 0.00004 0.00000 0.16968 0.16971 1.14228 D33 -1.04921 0.00013 0.00000 0.17140 0.17141 -0.87780 D34 3.08898 0.00005 0.00000 0.17102 0.17106 -3.02315 D35 0.75606 -0.00002 0.00000 0.02276 0.02282 0.77888 D36 -1.21049 0.00021 0.00000 0.02443 0.02463 -1.18586 D37 2.95770 0.00040 0.00000 0.02458 0.02474 2.98243 D38 1.12992 0.00012 0.00000 0.07715 0.07716 1.20709 D39 -3.06895 0.00008 0.00000 0.07510 0.07511 -2.99384 D40 -0.97828 0.00006 0.00000 0.07233 0.07234 -0.90594 D41 -3.06585 0.00014 0.00000 0.08058 0.08058 -2.98528 D42 -0.98154 0.00010 0.00000 0.07852 0.07852 -0.90302 D43 1.10913 0.00008 0.00000 0.07576 0.07575 1.18488 D44 -1.00363 0.00002 0.00000 0.08107 0.08107 -0.92256 D45 1.08069 -0.00002 0.00000 0.07902 0.07901 1.15970 D46 -3.11183 -0.00004 0.00000 0.07625 0.07625 -3.03558 D47 2.04970 -0.00061 0.00000 -0.77038 -0.77038 1.27932 D48 -0.62299 0.00011 0.00000 0.01205 0.01209 -0.61090 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.896057 0.001800 NO RMS Displacement 0.147731 0.001200 NO Predicted change in Energy=-1.000313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956249 -0.769115 1.594286 2 1 0 -0.347484 -1.665528 1.732535 3 1 0 -0.781573 -0.102052 2.436576 4 1 0 -2.001750 -1.064148 1.584948 5 6 0 -0.585252 -0.073816 0.319240 6 1 0 -1.090858 1.151032 0.277215 7 6 0 0.805984 0.579592 0.184331 8 1 0 1.110224 0.856060 1.199968 9 6 0 1.901645 -0.203633 -0.514106 10 1 0 2.808347 0.401158 -0.469275 11 1 0 1.635853 -0.314060 -1.564750 12 6 0 2.157803 -1.569302 0.112687 13 1 0 1.321650 -2.245551 -0.058596 14 1 0 3.044293 -2.024815 -0.324936 15 1 0 2.321307 -1.491887 1.189122 16 8 0 -0.852457 -0.743128 -0.860689 17 8 0 -2.211140 -1.172089 -0.914667 18 1 0 -2.674316 -0.338675 -1.069066 19 8 0 0.540856 1.756099 -0.567100 20 8 0 -0.606589 2.287168 0.028038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092366 0.000000 3 H 1.088549 1.768775 0.000000 4 H 1.086372 1.766362 1.771929 0.000000 5 C 1.498940 2.141841 2.126606 2.142251 0.000000 6 H 2.332330 3.256313 2.515695 2.728903 1.325767 7 C 2.629154 2.961079 2.838589 3.542172 1.542946 8 H 2.658382 2.960903 2.454806 3.676927 2.124851 9 C 3.596199 3.499016 3.989550 4.514754 2.626019 10 H 4.449721 4.367887 4.645936 5.431758 3.516230 11 H 4.111640 4.078257 4.679691 4.869845 2.922404 12 C 3.540163 2.984900 4.024079 4.441240 3.131053 13 H 3.178161 2.516066 3.904359 3.891264 2.914698 14 H 4.611348 3.983269 5.095117 5.480245 4.170726 15 H 3.380670 2.729083 3.621553 4.362162 3.348985 16 O 2.457306 2.798327 3.359757 2.721226 1.382610 17 O 2.834076 3.274809 3.797299 2.510691 2.317810 18 H 3.198511 3.876036 3.990989 2.832392 2.522247 19 O 3.645493 4.217227 3.771421 4.364625 2.324287 20 O 3.451993 4.312336 3.397064 3.949906 2.378970 6 7 8 9 10 6 H 0.000000 7 C 1.983225 0.000000 8 H 2.404837 1.095680 0.000000 9 C 3.378814 1.517145 2.165029 0.000000 10 H 4.040218 2.113882 2.424239 1.090822 0.000000 11 H 3.601983 2.132271 3.047808 1.089354 1.756800 12 C 4.240411 2.539742 2.856919 1.524316 2.155134 13 H 4.179681 2.882075 3.353905 2.171016 3.063331 14 H 5.248625 3.471644 3.790171 2.158270 2.441690 15 H 4.411288 2.756235 2.641912 2.176396 2.563418 16 O 2.222499 2.364758 3.264327 2.827764 3.855397 17 O 2.841216 3.657762 4.429056 4.244215 5.279085 18 H 2.557154 3.811391 4.571504 4.611467 5.564773 19 O 1.934286 1.420954 2.063196 2.386442 2.643285 20 O 1.259924 2.221623 2.523675 3.576206 3.932702 11 12 13 14 15 11 H 0.000000 12 C 2.159134 0.000000 13 H 2.469388 1.088946 0.000000 14 H 2.539197 1.088518 1.757032 0.000000 15 H 3.072610 1.091530 1.767519 1.760424 0.000000 16 O 2.621352 3.269815 2.761769 4.136957 3.851642 17 O 3.994769 4.505652 3.790222 5.356725 5.007122 18 H 4.338648 5.124486 4.541471 6.008268 5.602281 19 O 2.545562 3.759644 4.108700 4.541052 4.099236 20 O 3.785751 4.745670 4.926575 5.660983 4.919547 16 17 18 19 20 16 O 0.000000 17 O 1.425813 0.000000 18 H 1.877810 0.965894 0.000000 19 O 2.876396 4.033432 3.870061 0.000000 20 O 3.167488 3.928070 3.517695 1.397445 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 -0.891766 -0.899805 1.599456 2 1 0 -0.238499 -1.772888 1.664511 3 1 0 -0.732926 -0.285340 2.483843 4 1 0 -1.922031 -1.244149 1.585819 5 6 0 -0.578768 -0.100054 0.370940 6 1 0 -1.142797 1.098603 0.423399 7 6 0 0.776960 0.628295 0.260534 8 1 0 1.087100 0.847825 1.288219 9 6 0 1.895068 -0.049931 -0.508604 10 1 0 2.772657 0.593799 -0.435528 11 1 0 1.614753 -0.099705 -1.560097 12 6 0 2.227880 -1.441829 0.016177 13 1 0 1.421724 -2.144501 -0.189174 14 1 0 3.126494 -1.821919 -0.466415 15 1 0 2.408105 -1.431738 1.092678 16 8 0 -0.836377 -0.697743 -0.848901 17 8 0 -2.173894 -1.187706 -0.911569 18 1 0 -2.679074 -0.369160 -0.999471 19 8 0 0.441803 1.839967 -0.401759 20 8 0 -0.718001 2.271622 0.247380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561717 1.4534535 1.0370286 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 513.9301494189 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 = 513.9176734033 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998976 -0.018080 0.002354 -0.041408 Ang= -5.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.809372956 A.U. after 18 cycles NFock= 18 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318355 0.000619793 0.000184956 2 1 0.000177691 -0.000390984 -0.000447446 3 1 -0.000231044 0.000098728 0.000010411 4 1 -0.000206208 -0.000365414 0.000480438 5 6 0.000875341 -0.004415457 -0.002433497 6 1 0.000132015 0.001386001 -0.001117609 7 6 -0.001372681 0.001732856 -0.000848918 8 1 -0.000039014 -0.000312891 0.000278889 9 6 -0.000354190 0.000046624 -0.000155286 10 1 -0.000138663 0.000173781 -0.000557319 11 1 0.000045292 -0.000198570 -0.000046756 12 6 0.000224469 0.000321471 0.000337775 13 1 -0.000576364 -0.000031693 0.000310778 14 1 0.000130599 -0.000073379 0.000058380 15 1 0.000262444 0.000018192 -0.000003490 16 8 -0.002751617 0.002768059 0.000688581 17 8 0.003008564 0.001089914 0.004140573 18 1 0.000136861 -0.000183892 -0.002625646 19 8 -0.000568226 0.000545605 0.002072833 20 8 0.001563085 -0.002828744 -0.000327648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415457 RMS 0.001312675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004698538 RMS 0.000845097 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 --- -0.09451 0.00126 0.00158 0.00261 0.00349 Eigenvalues --- 0.00560 0.00881 0.01224 0.02456 0.02741 Eigenvalues --- 0.03305 0.03598 0.03811 0.04343 0.04361 Eigenvalues --- 0.04508 0.04597 0.04766 0.06134 0.07019 Eigenvalues --- 0.07181 0.09625 0.10834 0.11898 0.12014 Eigenvalues --- 0.12087 0.12743 0.13669 0.14156 0.14686 Eigenvalues --- 0.15869 0.16509 0.17577 0.19295 0.20719 Eigenvalues --- 0.22734 0.25025 0.26721 0.27352 0.28133 Eigenvalues --- 0.28677 0.30400 0.31798 0.32381 0.32427 Eigenvalues --- 0.32538 0.32779 0.32946 0.33458 0.33590 Eigenvalues --- 0.33689 0.34181 0.44126 0.48484 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74139 0.59416 0.15494 -0.10457 0.07263 D5 A35 D2 D24 D8 1 -0.06886 0.06602 -0.06269 0.05875 -0.05845 RFO step: Lambda0=1.603926249D-05 Lambda=-2.71472070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03889457 RMS(Int)= 0.02947524 Iteration 2 RMS(Cart)= 0.03239566 RMS(Int)= 0.01034169 Iteration 3 RMS(Cart)= 0.01637646 RMS(Int)= 0.00085441 Iteration 4 RMS(Cart)= 0.00082289 RMS(Int)= 0.00002867 Iteration 5 RMS(Cart)= 0.00000146 RMS(Int)= 0.00002865 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 0.00036 0.00000 0.00119 0.00119 2.06547 R2 2.05706 0.00003 0.00000 -0.00016 -0.00016 2.05690 R3 2.05294 0.00029 0.00000 0.00058 0.00058 2.05353 R4 2.83259 0.00035 0.00000 0.00204 0.00204 2.83463 R5 2.50534 -0.00007 0.00000 -0.01764 -0.01767 2.48766 R6 2.91574 -0.00050 0.00000 0.00071 0.00071 2.91646 R7 2.61275 -0.00373 0.00000 -0.01056 -0.01056 2.60220 R8 2.38091 -0.00137 0.00000 0.01645 0.01644 2.39735 R9 2.07054 0.00017 0.00000 0.00080 0.00080 2.07134 R10 2.86699 -0.00040 0.00000 -0.00123 -0.00123 2.86576 R11 2.68521 -0.00148 0.00000 -0.00668 -0.00669 2.67852 R12 2.06135 -0.00004 0.00000 0.00011 0.00011 2.06146 R13 2.05858 0.00005 0.00000 0.00012 0.00012 2.05870 R14 2.88054 0.00009 0.00000 0.00002 0.00002 2.88056 R15 2.05781 0.00041 0.00000 0.00132 0.00132 2.05913 R16 2.05700 0.00011 0.00000 0.00037 0.00037 2.05737 R17 2.06269 0.00004 0.00000 0.00001 0.00001 2.06270 R18 2.69440 -0.00333 0.00000 -0.00499 -0.00499 2.68941 R19 1.82527 0.00019 0.00000 -0.00279 -0.00279 1.82248 R20 2.64079 -0.00220 0.00000 -0.00828 -0.00823 2.63256 A1 1.89180 0.00037 0.00000 0.00243 0.00243 1.89423 A2 1.89078 -0.00019 0.00000 -0.00064 -0.00064 1.89014 A3 1.92877 -0.00073 0.00000 -0.00222 -0.00222 1.92655 A4 1.90446 -0.00036 0.00000 -0.00262 -0.00262 1.90184 A5 1.91158 0.00002 0.00000 -0.00158 -0.00158 1.91000 A6 1.93570 0.00087 0.00000 0.00459 0.00459 1.94029 A7 1.94027 0.00037 0.00000 -0.00066 -0.00059 1.93968 A8 2.08746 0.00013 0.00000 -0.00480 -0.00483 2.08263 A9 2.04154 -0.00038 0.00000 -0.00151 -0.00152 2.04002 A10 1.52063 -0.00058 0.00000 0.00507 0.00503 1.52566 A11 1.92462 -0.00005 0.00000 -0.00107 -0.00113 1.92349 A12 1.88036 0.00048 0.00000 0.00458 0.00461 1.88498 A13 2.33615 -0.00044 0.00000 -0.00625 -0.00636 2.32979 A14 1.85061 0.00024 0.00000 -0.00077 -0.00077 1.84984 A15 2.06327 -0.00092 0.00000 -0.00519 -0.00521 2.05806 A16 1.80147 0.00050 0.00000 0.00441 0.00440 1.80586 A17 1.93528 0.00022 0.00000 -0.00131 -0.00133 1.93395 A18 1.91036 -0.00025 0.00000 -0.00029 -0.00033 1.91003 A19 1.89519 0.00023 0.00000 0.00364 0.00371 1.89890 A20 1.87040 0.00058 0.00000 0.00295 0.00295 1.87335 A21 1.89666 0.00029 0.00000 0.00378 0.00379 1.90045 A22 1.97641 -0.00132 0.00000 -0.00767 -0.00766 1.96875 A23 1.87407 -0.00034 0.00000 -0.00286 -0.00286 1.87121 A24 1.91787 0.00023 0.00000 0.00140 0.00140 1.91927 A25 1.92492 0.00059 0.00000 0.00259 0.00260 1.92752 A26 1.94192 -0.00012 0.00000 -0.00003 -0.00004 1.94188 A27 1.92459 0.00017 0.00000 0.00301 0.00301 1.92760 A28 1.94673 -0.00006 0.00000 -0.00196 -0.00196 1.94477 A29 1.87783 0.00017 0.00000 0.00123 0.00123 1.87906 A30 1.89039 -0.00001 0.00000 -0.00132 -0.00133 1.88906 A31 1.87986 -0.00014 0.00000 -0.00091 -0.00091 1.87895 A32 1.94133 -0.00235 0.00000 -0.01359 -0.01359 1.92774 A33 1.77564 -0.00003 0.00000 -0.01497 -0.01497 1.76067 A34 1.81589 -0.00031 0.00000 -0.00050 -0.00059 1.81530 A35 1.62797 0.00084 0.00000 0.00206 0.00203 1.62999 D1 -2.90060 0.00007 0.00000 -0.00719 -0.00719 -2.90779 D2 -1.17097 -0.00036 0.00000 -0.00361 -0.00363 -1.17460 D3 1.15069 0.00013 0.00000 -0.00369 -0.00368 1.14700 D4 -0.81762 0.00009 0.00000 -0.00655 -0.00655 -0.82417 D5 0.91201 -0.00034 0.00000 -0.00298 -0.00299 0.90902 D6 -3.04952 0.00015 0.00000 -0.00306 -0.00305 -3.05256 D7 1.28539 0.00022 0.00000 -0.00793 -0.00793 1.27746 D8 3.01502 -0.00021 0.00000 -0.00435 -0.00436 3.01066 D9 -0.94650 0.00027 0.00000 -0.00443 -0.00442 -0.95092 D10 2.26739 -0.00021 0.00000 -0.02816 -0.02812 2.23927 D11 0.16030 -0.00017 0.00000 -0.02497 -0.02489 0.13541 D12 -1.72214 -0.00046 0.00000 -0.03167 -0.03161 -1.75376 D13 -0.48535 -0.00002 0.00000 0.01296 0.01296 -0.47239 D14 1.69816 -0.00019 0.00000 0.00675 0.00676 1.70492 D15 -2.49342 -0.00005 0.00000 0.01170 0.01175 -2.48167 D16 1.48318 0.00009 0.00000 0.01432 0.01437 1.49755 D17 -2.61649 -0.00008 0.00000 0.00811 0.00816 -2.60833 D18 -0.52489 0.00005 0.00000 0.01306 0.01316 -0.51173 D19 -2.87358 -0.00012 0.00000 0.01513 0.01514 -2.85844 D20 -0.69006 -0.00029 0.00000 0.00892 0.00893 -0.68113 D21 1.40154 -0.00015 0.00000 0.01387 0.01393 1.41547 D22 0.91369 0.00003 0.00000 -0.03299 -0.03297 0.88073 D23 -1.32575 -0.00011 0.00000 -0.02973 -0.02976 -1.35551 D24 -2.95860 0.00037 0.00000 -0.03682 -0.03681 -2.99541 D25 0.28790 0.00017 0.00000 0.02152 0.02154 0.30944 D26 -3.09866 -0.00018 0.00000 -0.05186 -0.05186 3.13266 D27 1.16445 -0.00024 0.00000 -0.05198 -0.05198 1.11246 D28 -0.98090 -0.00031 0.00000 -0.05285 -0.05285 -1.03375 D29 -0.95722 -0.00038 0.00000 -0.05822 -0.05821 -1.01543 D30 -2.97730 -0.00044 0.00000 -0.05834 -0.05834 -3.03563 D31 1.16054 -0.00052 0.00000 -0.05921 -0.05920 1.10134 D32 1.14228 -0.00041 0.00000 -0.05707 -0.05707 1.08521 D33 -0.87780 -0.00047 0.00000 -0.05718 -0.05719 -0.93499 D34 -3.02315 -0.00054 0.00000 -0.05805 -0.05806 -3.08120 D35 0.77888 0.00001 0.00000 -0.00722 -0.00719 0.77169 D36 -1.18586 -0.00040 0.00000 -0.00835 -0.00830 -1.19416 D37 2.98243 -0.00066 0.00000 -0.00880 -0.00876 2.97367 D38 1.20709 -0.00032 0.00000 -0.02024 -0.02025 1.18684 D39 -2.99384 -0.00008 0.00000 -0.01676 -0.01676 -3.01060 D40 -0.90594 -0.00018 0.00000 -0.01717 -0.01717 -0.92312 D41 -2.98528 -0.00029 0.00000 -0.02059 -0.02059 -3.00587 D42 -0.90302 -0.00005 0.00000 -0.01710 -0.01710 -0.92012 D43 1.18488 -0.00015 0.00000 -0.01751 -0.01751 1.16737 D44 -0.92256 -0.00020 0.00000 -0.02166 -0.02166 -0.94422 D45 1.15970 0.00004 0.00000 -0.01817 -0.01817 1.14153 D46 -3.03558 -0.00006 0.00000 -0.01859 -0.01859 -3.05417 D47 1.27932 0.00470 0.00000 0.49494 0.49494 1.77426 D48 -0.61090 -0.00010 0.00000 -0.00445 -0.00445 -0.61535 Item Value Threshold Converged? Maximum Force 0.004699 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.616258 0.001800 NO RMS Displacement 0.078147 0.001200 NO Predicted change in Energy=-1.737384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951497 -0.763010 1.611386 2 1 0 -0.353390 -1.670734 1.725176 3 1 0 -0.752618 -0.109217 2.458592 4 1 0 -2.001463 -1.042955 1.620119 5 6 0 -0.590113 -0.055283 0.339149 6 1 0 -1.081120 1.165975 0.319391 7 6 0 0.809318 0.580150 0.198925 8 1 0 1.133299 0.824597 1.217124 9 6 0 1.877993 -0.210062 -0.531315 10 1 0 2.784205 0.397197 -0.537239 11 1 0 1.571866 -0.342459 -1.568419 12 6 0 2.160583 -1.560486 0.116813 13 1 0 1.310706 -2.234399 0.012538 14 1 0 3.019098 -2.036183 -0.354314 15 1 0 2.383379 -1.453693 1.180018 16 8 0 -0.882635 -0.704684 -0.839368 17 8 0 -2.235743 -1.145728 -0.841509 18 1 0 -2.646199 -0.471135 -1.395176 19 8 0 0.557929 1.777741 -0.516361 20 8 0 -0.573305 2.307681 0.100227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092997 0.000000 3 H 1.088465 1.770767 0.000000 4 H 1.086680 1.766717 1.770458 0.000000 5 C 1.500021 2.141679 2.126348 2.146693 0.000000 6 H 2.325304 3.248498 2.512013 2.723655 1.316415 7 C 2.626708 2.957669 2.832131 3.543268 1.543322 8 H 2.649965 2.948734 2.443345 3.671088 2.124894 9 C 3.592066 3.493477 3.983695 4.513597 2.621681 10 H 4.462975 4.386269 4.662679 5.443423 3.515511 11 H 4.081101 4.039640 4.655582 4.840057 2.897488 12 C 3.543270 2.986477 4.009595 4.455379 3.143469 13 H 3.136696 2.453581 3.841469 3.869667 2.910040 14 H 4.609835 3.978883 5.084435 5.485520 4.175076 15 H 3.432859 2.798965 3.643740 4.425973 3.391794 16 O 2.452415 2.791100 3.353808 2.723101 1.377024 17 O 2.795077 3.225950 3.763600 2.474886 2.300245 18 H 3.463613 4.053715 4.309079 3.136026 2.721820 19 O 3.641578 4.212714 3.758788 4.367077 2.325913 20 O 3.443222 4.303093 3.381633 3.946704 2.375072 6 7 8 9 10 6 H 0.000000 7 C 1.982790 0.000000 8 H 2.413734 1.096105 0.000000 9 C 3.372466 1.516493 2.163822 0.000000 10 H 4.033060 2.115559 2.446620 1.090879 0.000000 11 H 3.588527 2.134524 3.051820 1.089416 1.755047 12 C 4.240668 2.532781 2.820392 1.524327 2.156202 13 H 4.168637 2.864928 3.292409 2.171528 3.065738 14 H 5.245901 3.469063 3.769578 2.160595 2.451525 15 H 4.427877 2.752586 2.598977 2.175016 2.556448 16 O 2.209407 2.364647 3.260652 2.821457 3.840722 17 O 2.832810 3.651514 4.412550 4.230192 5.260521 18 H 2.840658 3.948031 4.773639 4.613321 5.565909 19 O 1.938870 1.417412 2.060219 2.386243 2.619665 20 O 1.268623 2.214893 2.521804 3.570257 3.915250 11 12 13 14 15 11 H 0.000000 12 C 2.161061 0.000000 13 H 2.479328 1.089644 0.000000 14 H 2.537171 1.088713 1.758543 0.000000 15 H 3.073647 1.091534 1.767240 1.760003 0.000000 16 O 2.585981 3.302705 2.806514 4.151108 3.912261 17 O 3.958728 4.518638 3.806823 5.351974 5.051505 18 H 4.223581 5.155381 4.554981 5.968950 5.735303 19 O 2.574906 3.756750 4.116270 4.541986 4.080703 20 O 3.795968 4.736785 4.918097 5.655186 4.904678 16 17 18 19 20 16 O 0.000000 17 O 1.423174 0.000000 18 H 1.863766 0.964415 0.000000 19 O 2.888251 4.056722 4.012006 0.000000 20 O 3.170626 3.946721 3.775571 1.393092 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 -0.916318 -0.857184 1.601442 2 1 0 -0.296236 -1.755412 1.659136 3 1 0 -0.722345 -0.245841 2.480868 4 1 0 -1.959410 -1.161834 1.606141 5 6 0 -0.586522 -0.073130 0.365903 6 1 0 -1.105601 1.135500 0.418048 7 6 0 0.796192 0.601750 0.245560 8 1 0 1.126658 0.798129 1.272046 9 6 0 1.873879 -0.122277 -0.538103 10 1 0 2.765794 0.505576 -0.520605 11 1 0 1.558464 -0.205355 -1.577545 12 6 0 2.195100 -1.498862 0.032337 13 1 0 1.359708 -2.185945 -0.099429 14 1 0 3.058590 -1.927940 -0.473207 15 1 0 2.428110 -1.444723 1.097336 16 8 0 -0.878177 -0.664310 -0.843080 17 8 0 -2.220745 -1.136325 -0.854776 18 1 0 -2.653163 -0.442524 -1.366393 19 8 0 0.508861 1.830150 -0.400604 20 8 0 -0.626757 2.299059 0.256056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591402 1.4497194 1.0349584 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 514.0703282847 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 = 514.0580032134 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-rs-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.004038 -0.002367 0.015610 Ang= 1.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810886030 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052117 0.000149711 -0.000024725 2 1 0.000004052 -0.000001256 -0.000012253 3 1 0.000090252 -0.000017420 0.000023023 4 1 0.000017567 0.000141807 -0.000153068 5 6 0.000094795 0.000433957 0.001184109 6 1 -0.000059721 -0.000157385 -0.000298599 7 6 0.000037574 -0.000034857 0.000087173 8 1 -0.000061232 -0.000333015 0.000103375 9 6 0.000015184 0.000030243 -0.000028300 10 1 -0.000105967 0.000164701 -0.000183340 11 1 -0.000028054 -0.000273945 0.000039325 12 6 0.000202146 0.000097851 0.000104008 13 1 -0.000027977 0.000022275 0.000097447 14 1 -0.000061925 -0.000037988 -0.000064347 15 1 0.000101076 0.000016269 -0.000024852 16 8 -0.001192285 -0.000199345 -0.001198838 17 8 0.000428208 0.000158117 0.000282689 18 1 0.000322104 -0.000251265 -0.000182603 19 8 0.000380915 0.000104072 0.000011347 20 8 -0.000208829 -0.000012527 0.000238429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198838 RMS 0.000311414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173223 RMS 0.000182728 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 --- -0.09453 0.00138 0.00213 0.00265 0.00356 Eigenvalues --- 0.00618 0.00968 0.01224 0.02456 0.02742 Eigenvalues --- 0.03305 0.03599 0.03811 0.04343 0.04361 Eigenvalues --- 0.04508 0.04597 0.04766 0.06137 0.07018 Eigenvalues --- 0.07181 0.09636 0.10834 0.11900 0.12014 Eigenvalues --- 0.12087 0.12743 0.13670 0.14157 0.14694 Eigenvalues --- 0.15869 0.16509 0.17579 0.19299 0.20720 Eigenvalues --- 0.22734 0.25030 0.26722 0.27370 0.28205 Eigenvalues --- 0.28680 0.30402 0.31846 0.32387 0.32427 Eigenvalues --- 0.32538 0.32779 0.32946 0.33459 0.33591 Eigenvalues --- 0.33689 0.34181 0.44161 0.48486 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.74094 -0.59433 -0.15465 0.10528 -0.07261 D5 A35 D2 D24 D8 1 0.06920 -0.06630 0.06305 -0.05931 0.05878 RFO step: Lambda0=5.583482125D-08 Lambda=-2.65381336D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04745929 RMS(Int)= 0.00124517 Iteration 2 RMS(Cart)= 0.00154245 RMS(Int)= 0.00001258 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 R2 2.05690 0.00002 0.00000 -0.00008 -0.00008 2.05682 R3 2.05353 -0.00005 0.00000 -0.00019 -0.00019 2.05333 R4 2.83463 -0.00031 0.00000 -0.00169 -0.00169 2.83294 R5 2.48766 -0.00017 0.00000 -0.00452 -0.00454 2.48313 R6 2.91646 0.00011 0.00000 0.00081 0.00080 2.91725 R7 2.60220 0.00117 0.00000 0.00499 0.00499 2.60719 R8 2.39735 -0.00007 0.00000 0.00036 0.00037 2.39772 R9 2.07134 0.00000 0.00000 0.00018 0.00018 2.07151 R10 2.86576 0.00008 0.00000 -0.00001 -0.00001 2.86575 R11 2.67852 0.00004 0.00000 0.00030 0.00031 2.67883 R12 2.06146 0.00000 0.00000 0.00018 0.00018 2.06164 R13 2.05870 0.00000 0.00000 -0.00036 -0.00036 2.05834 R14 2.88056 0.00000 0.00000 -0.00072 -0.00072 2.87984 R15 2.05913 0.00000 0.00000 0.00048 0.00048 2.05961 R16 2.05737 0.00000 0.00000 0.00002 0.00002 2.05740 R17 2.06270 0.00000 0.00000 -0.00036 -0.00036 2.06234 R18 2.68941 -0.00069 0.00000 -0.00352 -0.00352 2.68589 R19 1.82248 -0.00021 0.00000 -0.00129 -0.00129 1.82119 R20 2.63256 0.00023 0.00000 0.00170 0.00172 2.63428 A1 1.89423 -0.00002 0.00000 0.00008 0.00008 1.89431 A2 1.89014 0.00012 0.00000 0.00068 0.00068 1.89083 A3 1.92655 0.00003 0.00000 0.00168 0.00168 1.92823 A4 1.90184 0.00011 0.00000 0.00074 0.00074 1.90257 A5 1.91000 0.00004 0.00000 -0.00100 -0.00100 1.90900 A6 1.94029 -0.00028 0.00000 -0.00213 -0.00213 1.93816 A7 1.93968 -0.00006 0.00000 -0.00322 -0.00320 1.93649 A8 2.08263 -0.00007 0.00000 -0.00067 -0.00065 2.08198 A9 2.04002 0.00008 0.00000 -0.00039 -0.00040 2.03962 A10 1.52566 0.00010 0.00000 0.00379 0.00375 1.52942 A11 1.92349 -0.00005 0.00000 0.00113 0.00113 1.92462 A12 1.88498 -0.00001 0.00000 0.00041 0.00041 1.88539 A13 2.32979 0.00001 0.00000 0.00000 -0.00008 2.32971 A14 1.84984 -0.00001 0.00000 -0.00072 -0.00072 1.84912 A15 2.05806 0.00013 0.00000 0.00103 0.00105 2.05910 A16 1.80586 -0.00007 0.00000 0.00149 0.00146 1.80732 A17 1.93395 -0.00006 0.00000 -0.00092 -0.00093 1.93302 A18 1.91003 0.00004 0.00000 0.00100 0.00101 1.91104 A19 1.89890 -0.00003 0.00000 -0.00164 -0.00162 1.89728 A20 1.87335 -0.00003 0.00000 -0.00227 -0.00227 1.87107 A21 1.90045 -0.00001 0.00000 0.00347 0.00347 1.90392 A22 1.96875 0.00009 0.00000 -0.00094 -0.00094 1.96781 A23 1.87121 0.00001 0.00000 -0.00068 -0.00068 1.87053 A24 1.91927 -0.00005 0.00000 0.00114 0.00114 1.92041 A25 1.92752 -0.00002 0.00000 -0.00072 -0.00072 1.92679 A26 1.94188 0.00003 0.00000 0.00090 0.00090 1.94278 A27 1.92760 -0.00001 0.00000 0.00031 0.00031 1.92791 A28 1.94477 -0.00001 0.00000 -0.00033 -0.00033 1.94444 A29 1.87906 -0.00001 0.00000 -0.00145 -0.00145 1.87761 A30 1.88906 -0.00001 0.00000 -0.00060 -0.00060 1.88847 A31 1.87895 0.00000 0.00000 0.00112 0.00112 1.88007 A32 1.92774 0.00030 0.00000 0.00178 0.00178 1.92951 A33 1.76067 -0.00035 0.00000 -0.00369 -0.00369 1.75699 A34 1.81530 -0.00005 0.00000 0.00104 0.00102 1.81632 A35 1.62999 0.00002 0.00000 -0.00015 -0.00017 1.62982 D1 -2.90779 -0.00008 0.00000 -0.02042 -0.02041 -2.92820 D2 -1.17460 -0.00002 0.00000 -0.01806 -0.01807 -1.19267 D3 1.14700 -0.00003 0.00000 -0.01867 -0.01867 1.12834 D4 -0.82417 -0.00006 0.00000 -0.01992 -0.01990 -0.84407 D5 0.90902 0.00000 0.00000 -0.01755 -0.01757 0.89146 D6 -3.05256 -0.00001 0.00000 -0.01816 -0.01816 -3.07072 D7 1.27746 -0.00007 0.00000 -0.02100 -0.02099 1.25648 D8 3.01066 -0.00001 0.00000 -0.01864 -0.01865 2.99201 D9 -0.95092 -0.00002 0.00000 -0.01924 -0.01924 -0.97017 D10 2.23927 -0.00009 0.00000 -0.02090 -0.02091 2.21837 D11 0.13541 -0.00005 0.00000 -0.02121 -0.02122 0.11419 D12 -1.75376 -0.00007 0.00000 -0.02315 -0.02315 -1.77690 D13 -0.47239 0.00004 0.00000 0.01683 0.01683 -0.45556 D14 1.70492 0.00005 0.00000 0.01573 0.01573 1.72065 D15 -2.48167 0.00003 0.00000 0.01536 0.01537 -2.46630 D16 1.49755 0.00002 0.00000 0.01521 0.01521 1.51276 D17 -2.60833 0.00003 0.00000 0.01410 0.01411 -2.59422 D18 -0.51173 0.00002 0.00000 0.01373 0.01375 -0.49798 D19 -2.85844 0.00000 0.00000 0.01767 0.01767 -2.84077 D20 -0.68113 0.00001 0.00000 0.01657 0.01657 -0.66457 D21 1.41547 -0.00001 0.00000 0.01620 0.01621 1.43168 D22 0.88073 -0.00011 0.00000 -0.03154 -0.03154 0.84918 D23 -1.35551 -0.00006 0.00000 -0.02770 -0.02772 -1.38323 D24 -2.99541 -0.00015 0.00000 -0.03251 -0.03249 -3.02791 D25 0.30944 0.00003 0.00000 0.01691 0.01690 0.32634 D26 3.13266 -0.00024 0.00000 -0.07989 -0.07990 3.05277 D27 1.11246 -0.00023 0.00000 -0.07966 -0.07967 1.03280 D28 -1.03375 -0.00026 0.00000 -0.08060 -0.08060 -1.11436 D29 -1.01543 -0.00020 0.00000 -0.08087 -0.08087 -1.09631 D30 -3.03563 -0.00019 0.00000 -0.08064 -0.08064 -3.11628 D31 1.10134 -0.00022 0.00000 -0.08158 -0.08158 1.01975 D32 1.08521 -0.00021 0.00000 -0.08125 -0.08124 1.00397 D33 -0.93499 -0.00020 0.00000 -0.08102 -0.08101 -1.01600 D34 -3.08120 -0.00022 0.00000 -0.08196 -0.08195 3.12003 D35 0.77169 -0.00008 0.00000 -0.00964 -0.00965 0.76204 D36 -1.19416 -0.00005 0.00000 -0.00995 -0.00994 -1.20410 D37 2.97367 0.00001 0.00000 -0.00842 -0.00842 2.96525 D38 1.18684 -0.00005 0.00000 -0.02953 -0.02953 1.15731 D39 -3.01060 -0.00005 0.00000 -0.03056 -0.03056 -3.04116 D40 -0.92312 -0.00006 0.00000 -0.02916 -0.02916 -0.95228 D41 -3.00587 -0.00006 0.00000 -0.03225 -0.03225 -3.03812 D42 -0.92012 -0.00005 0.00000 -0.03328 -0.03328 -0.95340 D43 1.16737 -0.00006 0.00000 -0.03188 -0.03188 1.13548 D44 -0.94422 -0.00009 0.00000 -0.03283 -0.03283 -0.97704 D45 1.14153 -0.00008 0.00000 -0.03385 -0.03385 1.10767 D46 -3.05417 -0.00009 0.00000 -0.03246 -0.03246 -3.08663 D47 1.77426 0.00062 0.00000 0.07959 0.07959 1.85385 D48 -0.61535 -0.00001 0.00000 -0.00141 -0.00139 -0.61674 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.214665 0.001800 NO RMS Displacement 0.047511 0.001200 NO Predicted change in Energy=-1.439011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978753 -0.761024 1.599560 2 1 0 -0.410627 -1.689554 1.698016 3 1 0 -0.754482 -0.125858 2.454504 4 1 0 -2.037439 -1.005479 1.608316 5 6 0 -0.601523 -0.046726 0.336683 6 1 0 -1.074810 1.179080 0.330853 7 6 0 0.809599 0.565960 0.208237 8 1 0 1.140434 0.777401 1.231707 9 6 0 1.862529 -0.224356 -0.544410 10 1 0 2.752996 0.402800 -0.607403 11 1 0 1.517863 -0.396776 -1.563179 12 6 0 2.202293 -1.546855 0.132329 13 1 0 1.354031 -2.230938 0.113423 14 1 0 3.029797 -2.034921 -0.379876 15 1 0 2.496975 -1.397896 1.172526 16 8 0 -0.901476 -0.680621 -0.851460 17 8 0 -2.247789 -1.136211 -0.847931 18 1 0 -2.653456 -0.498621 -1.446004 19 8 0 0.580972 1.785910 -0.476577 20 8 0 -0.546842 2.318000 0.146445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092990 0.000000 3 H 1.088422 1.770779 0.000000 4 H 1.086578 1.767065 1.770804 0.000000 5 C 1.499128 2.142091 2.124811 2.144321 0.000000 6 H 2.320097 3.246434 2.513039 2.707557 1.314015 7 C 2.625808 2.965761 2.823238 3.540518 1.543744 8 H 2.644432 2.951119 2.429365 3.663246 2.124775 9 C 3.599653 3.513192 3.981448 4.522625 2.622867 10 H 4.489000 4.438628 4.685846 5.462685 3.513712 11 H 4.045823 4.003217 4.623713 4.803027 2.867718 12 C 3.590174 3.049441 4.019234 4.521830 3.186461 13 H 3.132272 2.432704 3.789175 3.903655 2.940207 14 H 4.648597 4.034035 5.098921 5.539814 4.201531 15 H 3.559304 2.969066 3.719344 4.572178 3.482094 16 O 2.453556 2.785445 3.355408 2.728816 1.379665 17 O 2.782342 3.187976 3.762559 2.468701 2.302277 18 H 3.485534 4.041468 4.354195 3.156779 2.755469 19 O 3.637302 4.217935 3.745601 4.358292 2.327712 20 O 3.431979 4.299583 3.367890 3.924851 2.372996 6 7 8 9 10 6 H 0.000000 7 C 1.985434 0.000000 8 H 2.424911 1.096198 0.000000 9 C 3.371006 1.516489 2.163222 0.000000 10 H 4.016844 2.113926 2.474471 1.090974 0.000000 11 H 3.576679 2.136916 3.054919 1.089226 1.754532 12 C 4.267263 2.531669 2.781787 1.523948 2.156764 13 H 4.192227 2.850971 3.216564 2.172023 3.068105 14 H 5.261439 3.469833 3.751806 2.160493 2.463914 15 H 4.484068 2.762937 2.564297 2.174301 2.544838 16 O 2.210519 2.367424 3.261105 2.818188 3.819493 17 O 2.850611 3.655201 4.412126 4.221175 5.237772 18 H 2.909300 3.982787 4.815804 4.613265 5.544866 19 O 1.939536 1.417575 2.061146 2.384987 2.578333 20 O 1.268816 2.216617 2.529455 3.570144 3.889115 11 12 13 14 15 11 H 0.000000 12 C 2.160063 0.000000 13 H 2.490379 1.089897 0.000000 14 H 2.523821 1.088727 1.757828 0.000000 15 H 3.073269 1.091346 1.766911 1.760583 0.000000 16 O 2.537777 3.369211 2.902033 4.184666 4.020008 17 O 3.903649 4.575233 3.885323 5.373980 5.163671 18 H 4.174207 5.212315 4.636021 5.982993 5.847421 19 O 2.612008 3.755898 4.132892 4.539256 4.065370 20 O 3.815210 4.742894 4.930238 5.658382 4.911776 16 17 18 19 20 16 O 0.000000 17 O 1.421314 0.000000 18 H 1.859043 0.963732 0.000000 19 O 2.902062 4.083943 4.076812 0.000000 20 O 3.180142 3.976629 3.860967 1.394002 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 -0.946459 -0.819699 1.603452 2 1 0 -0.364176 -1.742879 1.661016 3 1 0 -0.717979 -0.211487 2.476686 4 1 0 -2.001424 -1.079409 1.619232 5 6 0 -0.598339 -0.056631 0.360906 6 1 0 -1.088487 1.161751 0.404898 7 6 0 0.802100 0.580245 0.233209 8 1 0 1.145516 0.760696 1.258466 9 6 0 1.854245 -0.168317 -0.562019 10 1 0 2.734935 0.473306 -0.616143 11 1 0 1.496536 -0.310135 -1.581011 12 6 0 2.222428 -1.508546 0.062998 13 1 0 1.383473 -2.203606 0.032672 14 1 0 3.048689 -1.966646 -0.478077 15 1 0 2.530811 -1.391630 1.103318 16 8 0 -0.907567 -0.653074 -0.844130 17 8 0 -2.247272 -1.127698 -0.836722 18 1 0 -2.670722 -0.475569 -1.406106 19 8 0 0.546320 1.819866 -0.405098 20 8 0 -0.579109 2.313817 0.252672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6625131 1.4311062 1.0272280 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 513.2975562098 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 = 513.2853428891 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.005559 -0.001158 0.006553 Ang= 0.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811011384 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042328 -0.000039230 0.000033342 2 1 0.000013760 -0.000035057 -0.000024396 3 1 0.000000082 -0.000001888 -0.000010593 4 1 -0.000010936 -0.000037097 0.000102005 5 6 -0.000014484 -0.000420400 -0.000584676 6 1 -0.000036137 0.000014889 -0.000072744 7 6 -0.000005590 0.000115675 -0.000116003 8 1 0.000011156 -0.000031566 0.000011461 9 6 -0.000096202 0.000032645 -0.000012584 10 1 -0.000006022 0.000029893 0.000035069 11 1 0.000013311 0.000009967 -0.000013209 12 6 -0.000086255 0.000061846 0.000066444 13 1 -0.000070774 0.000019362 -0.000006208 14 1 -0.000024440 -0.000024759 -0.000022269 15 1 -0.000002175 -0.000004248 0.000010181 16 8 0.000687007 0.000355954 0.000516408 17 8 -0.000281615 -0.000029345 0.000200984 18 1 -0.000147292 -0.000043362 -0.000178064 19 8 -0.000131089 0.000043082 0.000107478 20 8 0.000230023 -0.000016361 -0.000042628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687007 RMS 0.000170050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650238 RMS 0.000119089 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09470 0.00132 0.00215 0.00303 0.00334 Eigenvalues --- 0.00499 0.00855 0.01224 0.02456 0.02745 Eigenvalues --- 0.03305 0.03605 0.03812 0.04343 0.04361 Eigenvalues --- 0.04509 0.04597 0.04766 0.06137 0.07018 Eigenvalues --- 0.07181 0.09638 0.10834 0.11899 0.12014 Eigenvalues --- 0.12088 0.12751 0.13673 0.14165 0.14689 Eigenvalues --- 0.15870 0.16511 0.17583 0.19307 0.20728 Eigenvalues --- 0.22736 0.25034 0.26734 0.27368 0.28144 Eigenvalues --- 0.28680 0.30416 0.31833 0.32389 0.32428 Eigenvalues --- 0.32539 0.32781 0.32948 0.33459 0.33591 Eigenvalues --- 0.33688 0.34181 0.44149 0.48483 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74046 0.59471 0.15350 -0.10558 0.07264 D5 A35 D2 D24 D8 1 -0.06922 0.06585 -0.06311 0.05999 -0.05881 RFO step: Lambda0=8.544556659D-10 Lambda=-2.81701752D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01707866 RMS(Int)= 0.00028527 Iteration 2 RMS(Cart)= 0.00028219 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 0.00004 0.00000 0.00002 0.00002 2.06548 R2 2.05682 -0.00001 0.00000 -0.00010 -0.00010 2.05672 R3 2.05333 0.00002 0.00000 0.00008 0.00008 2.05342 R4 2.83294 0.00015 0.00000 0.00088 0.00088 2.83382 R5 2.48313 0.00008 0.00000 0.00059 0.00059 2.48371 R6 2.91725 -0.00018 0.00000 0.00085 0.00085 2.91811 R7 2.60719 -0.00065 0.00000 -0.00277 -0.00277 2.60442 R8 2.39772 0.00012 0.00000 0.00175 0.00175 2.39946 R9 2.07151 0.00001 0.00000 -0.00002 -0.00002 2.07150 R10 2.86575 -0.00028 0.00000 -0.00075 -0.00075 2.86500 R11 2.67883 -0.00007 0.00000 -0.00093 -0.00093 2.67790 R12 2.06164 0.00001 0.00000 0.00000 0.00000 2.06164 R13 2.05834 0.00001 0.00000 0.00004 0.00004 2.05838 R14 2.87984 -0.00007 0.00000 -0.00004 -0.00004 2.87981 R15 2.05961 0.00004 0.00000 0.00005 0.00005 2.05965 R16 2.05740 0.00000 0.00000 0.00001 0.00001 2.05741 R17 2.06234 0.00001 0.00000 0.00001 0.00001 2.06235 R18 2.68589 0.00043 0.00000 0.00271 0.00271 2.68860 R19 1.82119 0.00014 0.00000 0.00002 0.00002 1.82121 R20 2.63428 -0.00020 0.00000 -0.00064 -0.00064 2.63364 A1 1.89431 0.00002 0.00000 0.00041 0.00041 1.89472 A2 1.89083 -0.00005 0.00000 -0.00040 -0.00040 1.89043 A3 1.92823 -0.00006 0.00000 -0.00004 -0.00004 1.92819 A4 1.90257 -0.00006 0.00000 -0.00061 -0.00061 1.90196 A5 1.90900 -0.00003 0.00000 -0.00075 -0.00075 1.90825 A6 1.93816 0.00016 0.00000 0.00136 0.00136 1.93952 A7 1.93649 0.00005 0.00000 -0.00125 -0.00125 1.93524 A8 2.08198 0.00001 0.00000 -0.00136 -0.00136 2.08062 A9 2.03962 -0.00005 0.00000 -0.00005 -0.00005 2.03957 A10 1.52942 -0.00008 0.00000 0.00000 -0.00001 1.52941 A11 1.92462 0.00007 0.00000 0.00319 0.00319 1.92781 A12 1.88539 0.00001 0.00000 -0.00010 -0.00010 1.88529 A13 2.32971 -0.00006 0.00000 -0.00068 -0.00070 2.32902 A14 1.84912 0.00004 0.00000 -0.00065 -0.00065 1.84847 A15 2.05910 -0.00029 0.00000 -0.00182 -0.00182 2.05728 A16 1.80732 0.00013 0.00000 0.00137 0.00137 1.80869 A17 1.93302 0.00008 0.00000 -0.00019 -0.00020 1.93282 A18 1.91104 -0.00003 0.00000 0.00047 0.00047 1.91151 A19 1.89728 0.00008 0.00000 0.00101 0.00102 1.89830 A20 1.87107 0.00009 0.00000 0.00086 0.00086 1.87193 A21 1.90392 0.00011 0.00000 0.00002 0.00002 1.90394 A22 1.96781 -0.00036 0.00000 -0.00179 -0.00179 1.96602 A23 1.87053 -0.00005 0.00000 0.00034 0.00034 1.87088 A24 1.92041 0.00016 0.00000 0.00090 0.00090 1.92131 A25 1.92679 0.00006 0.00000 -0.00022 -0.00022 1.92657 A26 1.94278 -0.00009 0.00000 -0.00106 -0.00106 1.94172 A27 1.92791 0.00002 0.00000 0.00039 0.00039 1.92830 A28 1.94444 0.00002 0.00000 0.00027 0.00027 1.94471 A29 1.87761 0.00002 0.00000 -0.00006 -0.00006 1.87755 A30 1.88847 0.00002 0.00000 0.00022 0.00022 1.88869 A31 1.88007 0.00001 0.00000 0.00027 0.00027 1.88034 A32 1.92951 -0.00015 0.00000 -0.00110 -0.00110 1.92842 A33 1.75699 0.00023 0.00000 -0.00120 -0.00120 1.75578 A34 1.81632 -0.00003 0.00000 0.00004 0.00004 1.81635 A35 1.62982 0.00002 0.00000 -0.00049 -0.00050 1.62932 D1 -2.92820 0.00006 0.00000 -0.01081 -0.01081 -2.93902 D2 -1.19267 0.00000 0.00000 -0.01226 -0.01226 -1.20493 D3 1.12834 -0.00004 0.00000 -0.01414 -0.01414 1.11420 D4 -0.84407 0.00003 0.00000 -0.01080 -0.01080 -0.85487 D5 0.89146 -0.00003 0.00000 -0.01224 -0.01225 0.87921 D6 -3.07072 -0.00007 0.00000 -0.01412 -0.01412 -3.08484 D7 1.25648 0.00005 0.00000 -0.01119 -0.01119 1.24529 D8 2.99201 -0.00001 0.00000 -0.01263 -0.01263 2.97938 D9 -0.97017 -0.00005 0.00000 -0.01451 -0.01451 -0.98468 D10 2.21837 -0.00005 0.00000 -0.01123 -0.01123 2.20714 D11 0.11419 -0.00003 0.00000 -0.00953 -0.00953 0.10467 D12 -1.77690 -0.00001 0.00000 -0.00968 -0.00967 -1.78658 D13 -0.45556 0.00002 0.00000 0.00717 0.00717 -0.44839 D14 1.72065 -0.00005 0.00000 0.00506 0.00506 1.72571 D15 -2.46630 -0.00002 0.00000 0.00632 0.00632 -2.45998 D16 1.51276 0.00003 0.00000 0.00545 0.00545 1.51821 D17 -2.59422 -0.00004 0.00000 0.00334 0.00335 -2.59088 D18 -0.49798 -0.00001 0.00000 0.00460 0.00461 -0.49337 D19 -2.84077 0.00008 0.00000 0.00881 0.00881 -2.83196 D20 -0.66457 0.00001 0.00000 0.00670 0.00670 -0.65786 D21 1.43168 0.00004 0.00000 0.00796 0.00796 1.43964 D22 0.84918 0.00004 0.00000 -0.01084 -0.01084 0.83835 D23 -1.38323 -0.00005 0.00000 -0.01199 -0.01200 -1.39523 D24 -3.02791 0.00001 0.00000 -0.01308 -0.01308 -3.04099 D25 0.32634 0.00005 0.00000 0.00900 0.00900 0.33534 D26 3.05277 0.00009 0.00000 0.01297 0.01297 3.06574 D27 1.03280 0.00005 0.00000 0.01209 0.01209 1.04489 D28 -1.11436 0.00013 0.00000 0.01358 0.01358 -1.10078 D29 -1.09631 -0.00001 0.00000 0.01048 0.01048 -1.08583 D30 -3.11628 -0.00006 0.00000 0.00961 0.00961 -3.10667 D31 1.01975 0.00002 0.00000 0.01109 0.01109 1.03084 D32 1.00397 0.00005 0.00000 0.01159 0.01159 1.01556 D33 -1.01600 0.00001 0.00000 0.01071 0.01071 -1.00528 D34 3.12003 0.00009 0.00000 0.01219 0.01220 3.13223 D35 0.76204 0.00007 0.00000 -0.00106 -0.00106 0.76098 D36 -1.20410 -0.00003 0.00000 -0.00117 -0.00117 -1.20527 D37 2.96525 -0.00016 0.00000 -0.00185 -0.00185 2.96341 D38 1.15731 -0.00003 0.00000 -0.00585 -0.00585 1.15146 D39 -3.04116 -0.00004 0.00000 -0.00635 -0.00635 -3.04752 D40 -0.95228 -0.00001 0.00000 -0.00558 -0.00558 -0.95786 D41 -3.03812 -0.00004 0.00000 -0.00531 -0.00531 -3.04343 D42 -0.95340 -0.00006 0.00000 -0.00581 -0.00581 -0.95922 D43 1.13548 -0.00002 0.00000 -0.00505 -0.00505 1.13044 D44 -0.97704 0.00003 0.00000 -0.00446 -0.00446 -0.98151 D45 1.10767 0.00001 0.00000 -0.00497 -0.00497 1.10271 D46 -3.08663 0.00005 0.00000 -0.00420 -0.00420 -3.09083 D47 1.85385 0.00024 0.00000 0.05458 0.05458 1.90843 D48 -0.61674 -0.00001 0.00000 -0.00285 -0.00285 -0.61959 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.103352 0.001800 NO RMS Displacement 0.017158 0.001200 NO Predicted change in Energy=-1.418599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976162 -0.753637 1.603604 2 1 0 -0.415432 -1.686951 1.699318 3 1 0 -0.742153 -0.119849 2.456895 4 1 0 -2.036783 -0.989419 1.618953 5 6 0 -0.598859 -0.042322 0.338514 6 1 0 -1.073714 1.183199 0.330662 7 6 0 0.812130 0.572103 0.211502 8 1 0 1.142865 0.779522 1.235818 9 6 0 1.863810 -0.217534 -0.542803 10 1 0 2.759480 0.403230 -0.594256 11 1 0 1.523832 -0.377606 -1.565181 12 6 0 2.187670 -1.549247 0.123540 13 1 0 1.331417 -2.223066 0.096575 14 1 0 3.010577 -2.042578 -0.391039 15 1 0 2.481462 -1.412514 1.165670 16 8 0 -0.894065 -0.680849 -0.846630 17 8 0 -2.235978 -1.153487 -0.836883 18 1 0 -2.639936 -0.553312 -1.473604 19 8 0 0.584255 1.793976 -0.469102 20 8 0 -0.544119 2.323652 0.154205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093003 0.000000 3 H 1.088371 1.771011 0.000000 4 H 1.086621 1.766859 1.770414 0.000000 5 C 1.499593 2.142484 2.124636 2.145726 0.000000 6 H 2.319747 3.247201 2.515697 2.703232 1.314325 7 C 2.625552 2.970493 2.817158 3.540561 1.544195 8 H 2.641234 2.954083 2.419337 3.658703 2.124660 9 C 3.599987 3.518698 3.974767 4.525883 2.621480 10 H 4.485973 4.439527 4.673818 5.462775 3.513833 11 H 4.053710 4.016476 4.623658 4.815703 2.870938 12 C 3.582376 3.046010 4.008939 4.516157 3.175182 13 H 3.123345 2.430573 3.780784 3.896703 2.922353 14 H 4.640480 4.029093 5.088280 5.533990 4.190620 15 H 3.546980 2.958392 3.705393 4.560593 3.471309 16 O 2.452690 2.779062 3.354262 2.734980 1.378198 17 O 2.775427 3.167221 3.761501 2.469357 2.301392 18 H 3.503924 4.037449 4.386148 3.180863 2.776847 19 O 3.636116 4.221169 3.739457 4.356271 2.328946 20 O 3.428866 4.299869 3.363375 3.917904 2.373773 6 7 8 9 10 6 H 0.000000 7 C 1.985961 0.000000 8 H 2.428061 1.096189 0.000000 9 C 3.369575 1.516092 2.162724 0.000000 10 H 4.019602 2.114223 2.470670 1.090973 0.000000 11 H 3.574573 2.136602 3.054451 1.089249 1.754773 12 C 4.259787 2.529817 2.784232 1.523928 2.157398 13 H 4.176373 2.845319 3.216981 2.171268 3.068232 14 H 5.254324 3.468830 3.754899 2.160762 2.467048 15 H 4.480428 2.763297 2.569394 2.174477 2.543926 16 O 2.212004 2.366566 3.258582 2.812978 3.819335 17 O 2.859041 3.656191 4.410124 4.215537 5.238019 18 H 2.953625 4.002862 4.840144 4.611168 5.553551 19 O 1.939467 1.417082 2.061046 2.385134 2.584849 20 O 1.269741 2.215991 2.529849 3.569533 3.893839 11 12 13 14 15 11 H 0.000000 12 C 2.159908 0.000000 13 H 2.490819 1.089921 0.000000 14 H 2.522133 1.088734 1.757817 0.000000 15 H 3.073375 1.091350 1.767077 1.760762 0.000000 16 O 2.540570 3.345510 2.867201 4.160301 3.997357 17 O 3.907503 4.543974 3.839486 5.340000 5.131428 18 H 4.168480 5.181557 4.585323 5.942908 5.825179 19 O 2.607673 3.754904 4.124908 4.540075 4.068593 20 O 3.811758 4.739510 4.918699 5.656600 4.912854 16 17 18 19 20 16 O 0.000000 17 O 1.422748 0.000000 18 H 1.859416 0.963745 0.000000 19 O 2.907355 4.095914 4.112687 0.000000 20 O 3.186088 3.991884 3.913967 1.393663 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 -0.967526 -0.783372 1.606734 2 1 0 -0.410114 -1.721349 1.671124 3 1 0 -0.721747 -0.174075 2.474433 4 1 0 -2.028999 -1.014923 1.626830 5 6 0 -0.600151 -0.039489 0.357553 6 1 0 -1.069439 1.187821 0.388029 7 6 0 0.812241 0.572096 0.232449 8 1 0 1.154565 0.750112 1.258488 9 6 0 1.852384 -0.201216 -0.554080 10 1 0 2.750307 0.416863 -0.598059 11 1 0 1.501054 -0.331915 -1.576796 12 6 0 2.177052 -1.551966 0.072356 13 1 0 1.317485 -2.221113 0.036094 14 1 0 2.992289 -2.034630 -0.464081 15 1 0 2.482297 -1.444935 1.114669 16 8 0 -0.910599 -0.644221 -0.841344 17 8 0 -2.254490 -1.111175 -0.830326 18 1 0 -2.662297 -0.492148 -1.446203 19 8 0 0.582900 1.813023 -0.412240 20 8 0 -0.536486 2.330370 0.237085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573933 1.4383953 1.0284489 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 513.4475276707 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 = 513.4353068425 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.003772 0.001661 0.008815 Ang= 1.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811022903 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009802 0.000008303 -0.000014084 2 1 0.000030547 -0.000002447 -0.000004703 3 1 -0.000011971 0.000005133 -0.000002623 4 1 0.000009569 -0.000007489 0.000002153 5 6 0.000012865 0.000079901 0.000054741 6 1 0.000018661 0.000001128 0.000011773 7 6 -0.000035387 -0.000025866 0.000010273 8 1 -0.000002418 0.000021584 -0.000006328 9 6 0.000024563 -0.000023784 0.000012267 10 1 0.000007602 -0.000015331 -0.000006365 11 1 0.000007458 0.000007317 -0.000004093 12 6 0.000004283 -0.000019093 -0.000018140 13 1 0.000030593 -0.000018509 0.000017624 14 1 0.000013957 0.000008656 0.000009771 15 1 -0.000004366 0.000003059 0.000001090 16 8 -0.000264539 -0.000023778 -0.000041585 17 8 0.000150438 0.000064450 -0.000059523 18 1 0.000039080 -0.000013953 0.000047524 19 8 0.000001817 -0.000023875 -0.000008010 20 8 -0.000022948 -0.000025407 -0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264539 RMS 0.000046025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195646 RMS 0.000032600 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09481 0.00131 0.00215 0.00303 0.00390 Eigenvalues --- 0.00460 0.00845 0.01229 0.02458 0.02750 Eigenvalues --- 0.03310 0.03607 0.03811 0.04342 0.04361 Eigenvalues --- 0.04509 0.04598 0.04768 0.06137 0.07018 Eigenvalues --- 0.07182 0.09639 0.10834 0.11904 0.12015 Eigenvalues --- 0.12088 0.12755 0.13675 0.14178 0.14690 Eigenvalues --- 0.15871 0.16513 0.17603 0.19310 0.20732 Eigenvalues --- 0.22736 0.25035 0.26754 0.27373 0.28175 Eigenvalues --- 0.28691 0.30427 0.31840 0.32393 0.32428 Eigenvalues --- 0.32538 0.32781 0.32949 0.33459 0.33592 Eigenvalues --- 0.33688 0.34181 0.44152 0.48488 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74046 0.59457 0.15309 -0.10565 0.07276 D5 A35 D2 D24 D8 1 -0.06927 0.06565 -0.06334 0.06046 -0.05894 RFO step: Lambda0=3.984902408D-10 Lambda=-2.37913363D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438310 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06548 0.00002 0.00000 0.00007 0.00007 2.06554 R2 2.05672 0.00000 0.00000 0.00003 0.00003 2.05675 R3 2.05342 -0.00001 0.00000 -0.00004 -0.00004 2.05337 R4 2.83382 -0.00002 0.00000 -0.00014 -0.00014 2.83368 R5 2.48371 -0.00004 0.00000 -0.00004 -0.00004 2.48368 R6 2.91811 0.00002 0.00000 -0.00035 -0.00035 2.91776 R7 2.60442 0.00005 0.00000 0.00030 0.00030 2.60471 R8 2.39946 -0.00005 0.00000 -0.00026 -0.00026 2.39921 R9 2.07150 0.00000 0.00000 0.00002 0.00002 2.07152 R10 2.86500 0.00008 0.00000 0.00020 0.00020 2.86519 R11 2.67790 0.00000 0.00000 0.00008 0.00008 2.67797 R12 2.06164 0.00000 0.00000 0.00001 0.00001 2.06165 R13 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R14 2.87981 0.00003 0.00000 0.00006 0.00006 2.87987 R15 2.05965 -0.00001 0.00000 -0.00003 -0.00003 2.05962 R16 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 R17 2.06235 0.00000 0.00000 0.00002 0.00002 2.06237 R18 2.68860 -0.00020 0.00000 -0.00074 -0.00074 2.68786 R19 1.82121 -0.00006 0.00000 -0.00005 -0.00005 1.82116 R20 2.63364 0.00001 0.00000 0.00010 0.00010 2.63374 A1 1.89472 0.00001 0.00000 -0.00019 -0.00019 1.89453 A2 1.89043 0.00001 0.00000 0.00018 0.00018 1.89061 A3 1.92819 -0.00003 0.00000 -0.00029 -0.00029 1.92790 A4 1.90196 0.00000 0.00000 0.00008 0.00008 1.90204 A5 1.90825 0.00000 0.00000 0.00013 0.00013 1.90838 A6 1.93952 0.00002 0.00000 0.00009 0.00009 1.93961 A7 1.93524 0.00001 0.00000 0.00128 0.00129 1.93652 A8 2.08062 -0.00004 0.00000 -0.00006 -0.00006 2.08056 A9 2.03957 0.00003 0.00000 0.00011 0.00011 2.03968 A10 1.52941 0.00003 0.00000 -0.00018 -0.00018 1.52923 A11 1.92781 -0.00004 0.00000 -0.00133 -0.00133 1.92647 A12 1.88529 0.00002 0.00000 -0.00001 -0.00001 1.88528 A13 2.32902 0.00000 0.00000 0.00002 0.00002 2.32903 A14 1.84847 0.00000 0.00000 0.00006 0.00006 1.84853 A15 2.05728 0.00008 0.00000 0.00058 0.00058 2.05786 A16 1.80869 -0.00004 0.00000 -0.00043 -0.00043 1.80826 A17 1.93282 -0.00004 0.00000 -0.00013 -0.00013 1.93269 A18 1.91151 0.00001 0.00000 -0.00024 -0.00024 1.91127 A19 1.89830 -0.00001 0.00000 0.00009 0.00009 1.89839 A20 1.87193 -0.00001 0.00000 -0.00025 -0.00025 1.87168 A21 1.90394 -0.00002 0.00000 0.00016 0.00016 1.90410 A22 1.96602 0.00007 0.00000 0.00040 0.00040 1.96642 A23 1.87088 0.00001 0.00000 -0.00013 -0.00013 1.87075 A24 1.92131 -0.00005 0.00000 -0.00042 -0.00042 1.92089 A25 1.92657 0.00000 0.00000 0.00021 0.00021 1.92679 A26 1.94172 0.00006 0.00000 0.00051 0.00051 1.94223 A27 1.92830 -0.00001 0.00000 -0.00012 -0.00012 1.92817 A28 1.94471 -0.00002 0.00000 -0.00017 -0.00017 1.94454 A29 1.87755 -0.00001 0.00000 0.00001 0.00001 1.87757 A30 1.88869 -0.00002 0.00000 -0.00013 -0.00013 1.88856 A31 1.88034 0.00000 0.00000 -0.00012 -0.00012 1.88022 A32 1.92842 0.00005 0.00000 0.00019 0.00019 1.92861 A33 1.75578 -0.00004 0.00000 0.00018 0.00018 1.75596 A34 1.81635 0.00002 0.00000 -0.00022 -0.00022 1.81613 A35 1.62932 0.00000 0.00000 0.00016 0.00016 1.62947 D1 -2.93902 0.00000 0.00000 0.00490 0.00490 -2.93412 D2 -1.20493 0.00001 0.00000 0.00545 0.00545 -1.19948 D3 1.11420 0.00002 0.00000 0.00550 0.00550 1.11969 D4 -0.85487 -0.00001 0.00000 0.00457 0.00457 -0.85030 D5 0.87921 0.00001 0.00000 0.00513 0.00512 0.88434 D6 -3.08484 0.00002 0.00000 0.00517 0.00517 -3.07967 D7 1.24529 0.00000 0.00000 0.00481 0.00481 1.25010 D8 2.97938 0.00001 0.00000 0.00536 0.00536 2.98474 D9 -0.98468 0.00002 0.00000 0.00541 0.00541 -0.97927 D10 2.20714 -0.00002 0.00000 0.00389 0.00389 2.21103 D11 0.10467 0.00002 0.00000 0.00381 0.00381 0.10847 D12 -1.78658 0.00000 0.00000 0.00399 0.00399 -1.78259 D13 -0.44839 -0.00003 0.00000 -0.00407 -0.00407 -0.45247 D14 1.72571 -0.00003 0.00000 -0.00379 -0.00378 1.72192 D15 -2.45998 -0.00002 0.00000 -0.00365 -0.00365 -2.46363 D16 1.51821 -0.00001 0.00000 -0.00270 -0.00270 1.51551 D17 -2.59088 -0.00001 0.00000 -0.00241 -0.00241 -2.59329 D18 -0.49337 0.00000 0.00000 -0.00227 -0.00227 -0.49565 D19 -2.83196 -0.00004 0.00000 -0.00417 -0.00417 -2.83613 D20 -0.65786 -0.00004 0.00000 -0.00388 -0.00388 -0.66174 D21 1.43964 -0.00003 0.00000 -0.00374 -0.00374 1.43590 D22 0.83835 0.00001 0.00000 0.00254 0.00254 0.84089 D23 -1.39523 0.00001 0.00000 0.00187 0.00187 -1.39336 D24 -3.04099 -0.00001 0.00000 0.00255 0.00255 -3.03844 D25 0.33534 -0.00002 0.00000 -0.00324 -0.00324 0.33210 D26 3.06574 -0.00002 0.00000 -0.00212 -0.00212 3.06361 D27 1.04489 -0.00001 0.00000 -0.00192 -0.00192 1.04298 D28 -1.10078 -0.00004 0.00000 -0.00257 -0.00257 -1.10336 D29 -1.08583 0.00001 0.00000 -0.00170 -0.00170 -1.08753 D30 -3.10667 0.00002 0.00000 -0.00149 -0.00149 -3.10816 D31 1.03084 -0.00002 0.00000 -0.00215 -0.00215 1.02869 D32 1.01556 -0.00001 0.00000 -0.00201 -0.00201 1.01355 D33 -1.00528 0.00000 0.00000 -0.00181 -0.00181 -1.00709 D34 3.13223 -0.00004 0.00000 -0.00247 -0.00247 3.12976 D35 0.76098 -0.00001 0.00000 0.00116 0.00116 0.76215 D36 -1.20527 0.00001 0.00000 0.00140 0.00140 -1.20387 D37 2.96341 0.00005 0.00000 0.00164 0.00164 2.96505 D38 1.15146 0.00001 0.00000 0.00257 0.00257 1.15402 D39 -3.04752 0.00003 0.00000 0.00283 0.00283 -3.04468 D40 -0.95786 0.00001 0.00000 0.00249 0.00249 -0.95537 D41 -3.04343 0.00001 0.00000 0.00222 0.00222 -3.04121 D42 -0.95922 0.00002 0.00000 0.00248 0.00248 -0.95673 D43 1.13044 0.00000 0.00000 0.00215 0.00215 1.13258 D44 -0.98151 -0.00001 0.00000 0.00193 0.00193 -0.97958 D45 1.10271 0.00000 0.00000 0.00219 0.00219 1.10490 D46 -3.09083 -0.00002 0.00000 0.00186 0.00186 -3.08897 D47 1.90843 -0.00003 0.00000 -0.00642 -0.00642 1.90200 D48 -0.61959 0.00000 0.00000 0.00058 0.00058 -0.61901 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.022615 0.001800 NO RMS Displacement 0.004382 0.001200 NO Predicted change in Energy=-1.189367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975306 -0.756304 1.602395 2 1 0 -0.410779 -1.687406 1.697744 3 1 0 -0.744332 -0.122364 2.456416 4 1 0 -2.034976 -0.996281 1.616759 5 6 0 -0.599724 -0.042710 0.338167 6 1 0 -1.073723 1.183130 0.331763 7 6 0 0.811278 0.571007 0.210109 8 1 0 1.142153 0.780084 1.234053 9 6 0 1.863261 -0.219460 -0.543110 10 1 0 2.757995 0.402459 -0.597003 11 1 0 1.522721 -0.382655 -1.564809 12 6 0 2.190269 -1.548809 0.126479 13 1 0 1.336231 -2.225449 0.100555 14 1 0 3.015174 -2.040758 -0.386229 15 1 0 2.482838 -1.408756 1.168522 16 8 0 -0.897343 -0.678604 -0.847972 17 8 0 -2.240178 -1.147431 -0.838565 18 1 0 -2.644141 -0.541345 -1.469615 19 8 0 0.583082 1.791982 -0.472081 20 8 0 -0.544206 2.322980 0.152180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093039 0.000000 3 H 1.088385 1.770931 0.000000 4 H 1.086598 1.766982 1.770456 0.000000 5 C 1.499517 2.142236 2.124673 2.145704 0.000000 6 H 2.320687 3.247363 2.515345 2.706483 1.314306 7 C 2.625280 2.967644 2.818968 3.540652 1.544012 8 H 2.641931 2.952137 2.422274 3.660066 2.124556 9 C 3.598452 3.513909 3.975692 4.523797 2.621866 10 H 4.485267 4.435598 4.676014 5.461665 3.513828 11 H 4.051041 4.010618 4.623585 4.812081 2.870827 12 C 3.581517 3.041963 4.009394 4.514301 3.177610 13 H 3.123638 2.427457 3.781770 3.895480 2.927239 14 H 4.639869 4.025539 5.088689 5.532351 4.193379 15 H 3.545801 2.954783 3.705145 4.558694 3.472428 16 O 2.452838 2.781204 3.354370 2.733135 1.378355 17 O 2.776899 3.173506 3.761013 2.468516 2.301347 18 H 3.502636 4.041475 4.381613 3.178640 2.774230 19 O 3.636727 4.219247 3.742038 4.357969 2.328439 20 O 3.430883 4.299973 3.365897 3.922357 2.373639 6 7 8 9 10 6 H 0.000000 7 C 1.985629 0.000000 8 H 2.426247 1.096199 0.000000 9 C 3.370243 1.516195 2.162728 0.000000 10 H 4.019218 2.114130 2.471095 1.090979 0.000000 11 H 3.576337 2.136810 3.054574 1.089252 1.754695 12 C 4.261370 2.530263 2.783705 1.523960 2.157124 13 H 4.180878 2.847410 3.218029 2.171648 3.068208 14 H 5.256239 3.469020 3.753755 2.160704 2.465740 15 H 4.479639 2.762631 2.567636 2.174393 2.544266 16 O 2.211094 2.366527 3.259163 2.815083 3.820101 17 O 2.856886 3.655699 4.410354 4.217421 5.238535 18 H 2.947031 3.999840 4.836529 4.612884 5.552953 19 O 1.939554 1.417123 2.060920 2.385331 2.583917 20 O 1.269605 2.215875 2.528791 3.569780 3.892840 11 12 13 14 15 11 H 0.000000 12 C 2.160091 0.000000 13 H 2.490805 1.089906 0.000000 14 H 2.523049 1.088739 1.757817 0.000000 15 H 3.073403 1.091359 1.766988 1.760698 0.000000 16 O 2.541289 3.352635 2.877722 4.168508 4.003123 17 O 3.907905 4.552063 3.851594 5.349895 5.138441 18 H 4.170969 5.189800 4.598369 5.953975 5.830787 19 O 2.608836 3.755292 4.127336 4.540082 4.067601 20 O 3.813227 4.740123 4.922084 5.656968 4.911395 16 17 18 19 20 16 O 0.000000 17 O 1.422355 0.000000 18 H 1.859189 0.963716 0.000000 19 O 2.904608 4.092097 4.105418 0.000000 20 O 3.183475 3.987687 3.904395 1.393714 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 -0.959353 -0.795998 1.605333 2 1 0 -0.393063 -1.728945 1.665831 3 1 0 -0.718571 -0.187797 2.475216 4 1 0 -2.018603 -1.037430 1.625183 5 6 0 -0.599506 -0.044286 0.358741 6 1 0 -1.074413 1.180684 0.394929 7 6 0 0.809420 0.574512 0.232292 8 1 0 1.152438 0.753037 1.258020 9 6 0 1.852826 -0.191809 -0.556950 10 1 0 2.746407 0.432404 -0.602832 11 1 0 1.500137 -0.324550 -1.578938 12 6 0 2.188801 -1.540355 0.068348 13 1 0 1.334990 -2.216819 0.032320 14 1 0 3.007827 -2.015773 -0.468798 15 1 0 2.493783 -1.431409 1.110549 16 8 0 -0.910921 -0.644518 -0.842344 17 8 0 -2.253215 -1.114849 -0.830939 18 1 0 -2.665166 -0.490481 -1.438566 19 8 0 0.572173 1.815217 -0.410049 20 8 0 -0.547899 2.325987 0.243395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587497 1.4367812 1.0282183 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 513.4282005573 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 = 513.4159800665 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001416 -0.000727 -0.002439 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811023721 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001491 0.000000448 -0.000000190 2 1 -0.000005248 0.000005856 0.000003477 3 1 -0.000001093 0.000001242 -0.000000979 4 1 -0.000001064 0.000000117 -0.000000565 5 6 -0.000002026 0.000002334 -0.000010706 6 1 0.000001512 0.000003609 0.000006237 7 6 0.000004816 0.000005283 -0.000005979 8 1 -0.000000822 -0.000001597 0.000000929 9 6 0.000000657 0.000000965 0.000002458 10 1 -0.000001512 0.000000416 -0.000001361 11 1 -0.000000724 -0.000002441 0.000001203 12 6 0.000004282 0.000000433 -0.000004191 13 1 -0.000008625 0.000003952 -0.000001636 14 1 -0.000000559 -0.000000184 0.000000672 15 1 -0.000001489 -0.000000732 -0.000000425 16 8 0.000009236 -0.000005695 0.000010421 17 8 -0.000002496 0.000001353 -0.000006867 18 1 0.000001906 -0.000002435 0.000006104 19 8 -0.000000291 -0.000002168 0.000004408 20 8 0.000002049 -0.000010755 -0.000003009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010755 RMS 0.000004051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012732 RMS 0.000003922 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09485 0.00098 0.00212 0.00297 0.00401 Eigenvalues --- 0.00502 0.00831 0.01246 0.02462 0.02756 Eigenvalues --- 0.03319 0.03611 0.03812 0.04341 0.04361 Eigenvalues --- 0.04510 0.04598 0.04770 0.06138 0.07019 Eigenvalues --- 0.07183 0.09645 0.10835 0.11904 0.12015 Eigenvalues --- 0.12088 0.12768 0.13677 0.14179 0.14690 Eigenvalues --- 0.15872 0.16514 0.17602 0.19316 0.20737 Eigenvalues --- 0.22738 0.25036 0.26750 0.27377 0.28168 Eigenvalues --- 0.28690 0.30455 0.31842 0.32398 0.32429 Eigenvalues --- 0.32539 0.32783 0.32952 0.33460 0.33593 Eigenvalues --- 0.33688 0.34181 0.44154 0.48486 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74038 0.59462 0.15302 -0.10580 0.07280 D5 A35 D2 D24 D8 1 -0.06900 0.06576 -0.06321 0.06108 -0.05872 RFO step: Lambda0=3.431247647D-11 Lambda=-6.07939129D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078611 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06554 -0.00001 0.00000 -0.00002 -0.00002 2.06553 R2 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R3 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R4 2.83368 0.00000 0.00000 0.00001 0.00001 2.83369 R5 2.48368 0.00000 0.00000 -0.00006 -0.00006 2.48362 R6 2.91776 0.00000 0.00000 0.00003 0.00003 2.91779 R7 2.60471 -0.00001 0.00000 -0.00002 -0.00002 2.60470 R8 2.39921 0.00000 0.00000 -0.00004 -0.00004 2.39916 R9 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R10 2.86519 -0.00001 0.00000 -0.00001 -0.00001 2.86518 R11 2.67797 -0.00001 0.00000 -0.00001 -0.00001 2.67796 R12 2.06165 0.00000 0.00000 -0.00001 -0.00001 2.06165 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.87987 -0.00001 0.00000 -0.00002 -0.00002 2.87984 R15 2.05962 0.00000 0.00000 0.00001 0.00001 2.05963 R16 2.05742 0.00000 0.00000 0.00000 0.00000 2.05741 R17 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R18 2.68786 0.00000 0.00000 -0.00001 -0.00001 2.68785 R19 1.82116 -0.00001 0.00000 -0.00001 -0.00001 1.82115 R20 2.63374 0.00000 0.00000 -0.00004 -0.00004 2.63370 A1 1.89453 0.00000 0.00000 -0.00003 -0.00003 1.89450 A2 1.89061 0.00000 0.00000 0.00002 0.00002 1.89063 A3 1.92790 0.00001 0.00000 0.00007 0.00007 1.92797 A4 1.90204 0.00000 0.00000 0.00000 0.00000 1.90205 A5 1.90838 0.00000 0.00000 -0.00003 -0.00003 1.90835 A6 1.93961 0.00000 0.00000 -0.00003 -0.00003 1.93958 A7 1.93652 -0.00001 0.00000 -0.00033 -0.00033 1.93619 A8 2.08056 0.00001 0.00000 -0.00004 -0.00004 2.08052 A9 2.03968 0.00000 0.00000 0.00004 0.00004 2.03972 A10 1.52923 0.00000 0.00000 0.00006 0.00006 1.52929 A11 1.92647 0.00001 0.00000 0.00030 0.00030 1.92677 A12 1.88528 -0.00001 0.00000 0.00000 0.00000 1.88528 A13 2.32903 0.00000 0.00000 0.00001 0.00001 2.32904 A14 1.84853 0.00000 0.00000 -0.00001 -0.00001 1.84851 A15 2.05786 -0.00001 0.00000 -0.00007 -0.00007 2.05779 A16 1.80826 0.00000 0.00000 0.00005 0.00005 1.80831 A17 1.93269 0.00001 0.00000 0.00006 0.00006 1.93275 A18 1.91127 0.00000 0.00000 0.00004 0.00004 1.91131 A19 1.89839 0.00000 0.00000 -0.00006 -0.00006 1.89833 A20 1.87168 0.00000 0.00000 0.00004 0.00004 1.87173 A21 1.90410 0.00000 0.00000 -0.00007 -0.00007 1.90403 A22 1.96642 0.00000 0.00000 -0.00001 -0.00001 1.96641 A23 1.87075 0.00000 0.00000 0.00000 0.00000 1.87075 A24 1.92089 0.00001 0.00000 0.00010 0.00010 1.92099 A25 1.92679 0.00000 0.00000 -0.00007 -0.00007 1.92672 A26 1.94223 -0.00001 0.00000 -0.00013 -0.00013 1.94210 A27 1.92817 0.00000 0.00000 0.00003 0.00003 1.92820 A28 1.94454 0.00000 0.00000 0.00003 0.00003 1.94457 A29 1.87757 0.00001 0.00000 0.00005 0.00005 1.87761 A30 1.88856 0.00000 0.00000 0.00001 0.00001 1.88857 A31 1.88022 0.00000 0.00000 0.00001 0.00001 1.88023 A32 1.92861 0.00000 0.00000 0.00006 0.00006 1.92867 A33 1.75596 0.00000 0.00000 0.00004 0.00004 1.75600 A34 1.81613 0.00000 0.00000 0.00005 0.00005 1.81618 A35 1.62947 0.00000 0.00000 0.00002 0.00002 1.62950 D1 -2.93412 0.00000 0.00000 0.00122 0.00122 -2.93290 D2 -1.19948 0.00000 0.00000 0.00106 0.00106 -1.19842 D3 1.11969 0.00000 0.00000 0.00107 0.00107 1.12077 D4 -0.85030 0.00000 0.00000 0.00121 0.00121 -0.84910 D5 0.88434 0.00000 0.00000 0.00105 0.00105 0.88539 D6 -3.07967 0.00000 0.00000 0.00106 0.00106 -3.07861 D7 1.25010 0.00000 0.00000 0.00117 0.00117 1.25127 D8 2.98474 0.00000 0.00000 0.00101 0.00101 2.98575 D9 -0.97927 0.00000 0.00000 0.00103 0.00103 -0.97824 D10 2.21103 0.00000 0.00000 -0.00056 -0.00056 2.21047 D11 0.10847 0.00000 0.00000 -0.00048 -0.00048 0.10799 D12 -1.78259 0.00000 0.00000 -0.00053 -0.00053 -1.78312 D13 -0.45247 0.00001 0.00000 0.00079 0.00079 -0.45168 D14 1.72192 0.00001 0.00000 0.00080 0.00080 1.72272 D15 -2.46363 0.00001 0.00000 0.00072 0.00072 -2.46290 D16 1.51551 0.00000 0.00000 0.00042 0.00042 1.51594 D17 -2.59329 0.00000 0.00000 0.00044 0.00044 -2.59285 D18 -0.49565 0.00000 0.00000 0.00036 0.00036 -0.49529 D19 -2.83613 0.00001 0.00000 0.00076 0.00076 -2.83537 D20 -0.66174 0.00001 0.00000 0.00077 0.00077 -0.66097 D21 1.43590 0.00001 0.00000 0.00069 0.00069 1.43659 D22 0.84089 0.00000 0.00000 0.00010 0.00010 0.84099 D23 -1.39336 0.00000 0.00000 0.00026 0.00026 -1.39310 D24 -3.03844 0.00000 0.00000 0.00009 0.00009 -3.03835 D25 0.33210 0.00000 0.00000 0.00035 0.00035 0.33244 D26 3.06361 0.00000 0.00000 0.00034 0.00034 3.06395 D27 1.04298 0.00000 0.00000 0.00034 0.00034 1.04332 D28 -1.10336 0.00001 0.00000 0.00049 0.00049 -1.10287 D29 -1.08753 0.00000 0.00000 0.00031 0.00031 -1.08721 D30 -3.10816 0.00000 0.00000 0.00032 0.00032 -3.10784 D31 1.02869 0.00000 0.00000 0.00047 0.00047 1.02916 D32 1.01355 0.00000 0.00000 0.00036 0.00036 1.01391 D33 -1.00709 0.00000 0.00000 0.00037 0.00037 -1.00672 D34 3.12976 0.00001 0.00000 0.00051 0.00051 3.13028 D35 0.76215 0.00000 0.00000 -0.00028 -0.00028 0.76186 D36 -1.20387 0.00000 0.00000 -0.00031 -0.00031 -1.20418 D37 2.96505 -0.00001 0.00000 -0.00036 -0.00036 2.96469 D38 1.15402 0.00000 0.00000 -0.00007 -0.00007 1.15395 D39 -3.04468 0.00000 0.00000 -0.00008 -0.00008 -3.04476 D40 -0.95537 0.00000 0.00000 -0.00002 -0.00002 -0.95539 D41 -3.04121 0.00000 0.00000 0.00005 0.00005 -3.04116 D42 -0.95673 0.00000 0.00000 0.00004 0.00004 -0.95669 D43 1.13258 0.00000 0.00000 0.00010 0.00010 1.13269 D44 -0.97958 0.00000 0.00000 0.00007 0.00007 -0.97951 D45 1.10490 0.00000 0.00000 0.00007 0.00007 1.10497 D46 -3.08897 0.00000 0.00000 0.00012 0.00012 -3.08885 D47 1.90200 0.00000 0.00000 -0.00108 -0.00108 1.90093 D48 -0.61901 0.00000 0.00000 0.00002 0.00002 -0.61898 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002912 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-3.037980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975434 -0.755808 1.602699 2 1 0 -0.410056 -1.686256 1.699285 3 1 0 -0.745780 -0.120950 2.456396 4 1 0 -2.034875 -0.996821 1.616394 5 6 0 -0.599575 -0.042798 0.338215 6 1 0 -1.073751 1.182937 0.331530 7 6 0 0.811406 0.571044 0.210322 8 1 0 1.142235 0.779906 1.234326 9 6 0 1.863375 -0.219252 -0.543085 10 1 0 2.758240 0.402507 -0.596577 11 1 0 1.522914 -0.381886 -1.564899 12 6 0 2.189891 -1.549041 0.125844 13 1 0 1.335588 -2.225334 0.099330 14 1 0 3.014746 -2.040968 -0.386960 15 1 0 2.482262 -1.409671 1.168032 16 8 0 -0.896738 -0.679278 -0.847712 17 8 0 -2.239538 -1.148193 -0.838641 18 1 0 -2.643532 -0.541806 -1.469375 19 8 0 0.583232 1.792126 -0.471671 20 8 0 -0.544315 2.322856 0.152304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093029 0.000000 3 H 1.088386 1.770906 0.000000 4 H 1.086596 1.766983 1.770458 0.000000 5 C 1.499524 2.142284 2.124659 2.145690 0.000000 6 H 2.320403 3.247077 2.514506 2.706654 1.314273 7 C 2.625271 2.967218 2.819315 3.540700 1.544030 8 H 2.641711 2.950889 2.422725 3.660159 2.124561 9 C 3.598766 3.514088 3.976712 4.523750 2.621822 10 H 4.485402 4.435314 4.676837 5.461622 3.513838 11 H 4.051572 4.011565 4.624487 4.812134 2.870851 12 C 3.581843 3.042083 4.011120 4.513904 3.177261 13 H 3.124172 2.428526 3.783687 3.894965 2.926668 14 H 4.640249 4.025855 5.090452 5.531938 4.193075 15 H 3.545721 2.953682 3.706877 4.558070 3.471982 16 O 2.452869 2.781737 3.354348 2.732766 1.378345 17 O 2.777061 3.174521 3.760826 2.468197 2.301384 18 H 3.502283 4.042102 4.380669 3.177967 2.773833 19 O 3.636539 4.218864 3.741618 4.358064 2.328496 20 O 3.430405 4.299320 3.364761 3.922446 2.373592 6 7 8 9 10 6 H 0.000000 7 C 1.985679 0.000000 8 H 2.426534 1.096201 0.000000 9 C 3.370132 1.516188 2.162764 0.000000 10 H 4.019279 2.114155 2.471054 1.090976 0.000000 11 H 3.576001 2.136756 3.054560 1.089252 1.754694 12 C 4.261146 2.530240 2.783938 1.523948 2.157186 13 H 4.180328 2.847247 3.218240 2.171549 3.068188 14 H 5.256006 3.469014 3.753957 2.160713 2.465828 15 H 4.479574 2.762644 2.567940 2.174405 2.544405 16 O 2.211287 2.366537 3.259066 2.814719 3.819973 17 O 2.857014 3.655730 4.410345 4.217130 5.238421 18 H 2.946559 3.999552 4.836213 4.612404 5.552715 19 O 1.939545 1.417117 2.060947 2.385269 2.584048 20 O 1.269583 2.215896 2.529015 3.569713 3.892998 11 12 13 14 15 11 H 0.000000 12 C 2.160028 0.000000 13 H 2.490593 1.089912 0.000000 14 H 2.523025 1.088736 1.757851 0.000000 15 H 3.073370 1.091358 1.767001 1.760703 0.000000 16 O 2.541164 3.351354 2.875841 4.167277 4.001792 17 O 3.907777 4.550906 3.849877 5.348697 5.137169 18 H 4.170608 5.188566 4.596575 5.952748 5.829483 19 O 2.608540 3.755233 4.126993 4.540050 4.067732 20 O 3.812854 4.740060 4.921675 5.656915 4.911581 16 17 18 19 20 16 O 0.000000 17 O 1.422349 0.000000 18 H 1.859208 0.963713 0.000000 19 O 2.905091 4.092453 4.105443 0.000000 20 O 3.183873 3.987974 3.904209 1.393693 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 -0.960326 -0.794283 1.605709 2 1 0 -0.393579 -1.726822 1.668009 3 1 0 -0.720827 -0.184868 2.475099 4 1 0 -2.019462 -1.036274 1.624702 5 6 0 -0.599581 -0.043854 0.358595 6 1 0 -1.074160 1.181236 0.393836 7 6 0 0.809619 0.574414 0.232386 8 1 0 1.152414 0.753035 1.258175 9 6 0 1.852880 -0.192522 -0.556437 10 1 0 2.746872 0.431123 -0.601981 11 1 0 1.500466 -0.325007 -1.578553 12 6 0 2.187632 -1.541351 0.068878 13 1 0 1.333275 -2.217108 0.032364 14 1 0 3.006539 -2.017329 -0.467948 15 1 0 2.492207 -1.432755 1.111233 16 8 0 -0.910492 -0.645082 -0.842110 17 8 0 -2.252956 -1.114920 -0.831167 18 1 0 -2.664521 -0.490358 -1.438849 19 8 0 0.573079 1.815034 -0.410366 20 8 0 -0.547202 2.326307 0.242283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585601 1.4370196 1.0282973 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 513.4345050666 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 = 513.4222839652 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 0.000131 0.000177 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811023770 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000427 0.000000260 0.000000397 2 1 0.000001282 -0.000001712 -0.000001707 3 1 0.000001378 0.000000373 0.000000014 4 1 -0.000000631 0.000002175 0.000001263 5 6 0.000002644 0.000000233 0.000004400 6 1 -0.000000977 0.000000123 -0.000006736 7 6 -0.000002236 -0.000000998 0.000000865 8 1 0.000001079 0.000000659 -0.000000941 9 6 -0.000000329 -0.000001050 -0.000000643 10 1 0.000000766 -0.000001194 0.000001635 11 1 0.000001475 0.000000524 -0.000000719 12 6 -0.000002406 -0.000001209 0.000000885 13 1 0.000000771 -0.000001259 0.000002924 14 1 -0.000000577 -0.000001037 0.000000222 15 1 0.000000629 0.000000132 0.000000338 16 8 -0.000001201 0.000002749 -0.000001261 17 8 -0.000000916 -0.000000495 0.000000748 18 1 -0.000000903 -0.000000185 -0.000000567 19 8 0.000000489 -0.000000757 -0.000003543 20 8 -0.000000764 0.000002668 0.000002426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006736 RMS 0.000001678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004152 RMS 0.000001452 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09490 0.00124 0.00214 0.00290 0.00407 Eigenvalues --- 0.00495 0.00820 0.01284 0.02478 0.02761 Eigenvalues --- 0.03334 0.03610 0.03812 0.04341 0.04362 Eigenvalues --- 0.04510 0.04598 0.04772 0.06138 0.07019 Eigenvalues --- 0.07184 0.09655 0.10836 0.11906 0.12015 Eigenvalues --- 0.12088 0.12771 0.13678 0.14180 0.14691 Eigenvalues --- 0.15872 0.16514 0.17606 0.19320 0.20738 Eigenvalues --- 0.22739 0.25035 0.26753 0.27379 0.28168 Eigenvalues --- 0.28693 0.30467 0.31842 0.32399 0.32429 Eigenvalues --- 0.32539 0.32783 0.32953 0.33460 0.33594 Eigenvalues --- 0.33689 0.34181 0.44148 0.48486 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.74036 0.59458 0.15286 -0.10587 0.07283 D5 A35 D2 D24 D8 1 -0.06859 0.06578 -0.06291 0.06132 -0.05838 RFO step: Lambda0=2.649429287D-12 Lambda=-1.05767833D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025876 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R2 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R3 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R4 2.83369 0.00000 0.00000 0.00000 0.00000 2.83369 R5 2.48362 0.00000 0.00000 0.00002 0.00002 2.48363 R6 2.91779 0.00000 0.00000 0.00000 0.00000 2.91779 R7 2.60470 0.00000 0.00000 0.00000 0.00000 2.60470 R8 2.39916 0.00000 0.00000 0.00002 0.00002 2.39918 R9 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R10 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R11 2.67796 0.00000 0.00000 0.00000 0.00000 2.67796 R12 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.87984 0.00000 0.00000 0.00001 0.00001 2.87985 R15 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R16 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R17 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R18 2.68785 0.00000 0.00000 0.00000 0.00000 2.68785 R19 1.82115 0.00000 0.00000 0.00000 0.00000 1.82115 R20 2.63370 0.00000 0.00000 0.00001 0.00001 2.63371 A1 1.89450 0.00000 0.00000 0.00002 0.00002 1.89452 A2 1.89063 0.00000 0.00000 -0.00001 -0.00001 1.89062 A3 1.92797 0.00000 0.00000 -0.00002 -0.00002 1.92795 A4 1.90205 0.00000 0.00000 -0.00001 -0.00001 1.90204 A5 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A6 1.93958 0.00000 0.00000 0.00001 0.00001 1.93960 A7 1.93619 0.00000 0.00000 0.00010 0.00010 1.93629 A8 2.08052 0.00000 0.00000 0.00001 0.00001 2.08053 A9 2.03972 0.00000 0.00000 -0.00002 -0.00002 2.03971 A10 1.52929 0.00000 0.00000 -0.00001 -0.00001 1.52927 A11 1.92677 0.00000 0.00000 -0.00008 -0.00008 1.92669 A12 1.88528 0.00000 0.00000 -0.00001 -0.00001 1.88528 A13 2.32904 0.00000 0.00000 -0.00001 -0.00001 2.32903 A14 1.84851 0.00000 0.00000 0.00000 0.00000 1.84852 A15 2.05779 0.00000 0.00000 0.00002 0.00002 2.05781 A16 1.80831 0.00000 0.00000 -0.00001 -0.00001 1.80830 A17 1.93275 0.00000 0.00000 -0.00002 -0.00002 1.93273 A18 1.91131 0.00000 0.00000 -0.00001 -0.00001 1.91130 A19 1.89833 0.00000 0.00000 0.00003 0.00003 1.89836 A20 1.87173 0.00000 0.00000 -0.00001 -0.00001 1.87172 A21 1.90403 0.00000 0.00000 0.00002 0.00002 1.90405 A22 1.96641 0.00000 0.00000 -0.00001 -0.00001 1.96640 A23 1.87075 0.00000 0.00000 0.00000 0.00000 1.87075 A24 1.92099 0.00000 0.00000 -0.00003 -0.00003 1.92096 A25 1.92672 0.00000 0.00000 0.00002 0.00002 1.92674 A26 1.94210 0.00000 0.00000 0.00004 0.00004 1.94213 A27 1.92820 0.00000 0.00000 -0.00001 -0.00001 1.92820 A28 1.94457 0.00000 0.00000 -0.00001 -0.00001 1.94456 A29 1.87761 0.00000 0.00000 -0.00001 -0.00001 1.87761 A30 1.88857 0.00000 0.00000 -0.00001 -0.00001 1.88857 A31 1.88023 0.00000 0.00000 0.00000 0.00000 1.88023 A32 1.92867 0.00000 0.00000 -0.00001 -0.00001 1.92867 A33 1.75600 0.00000 0.00000 0.00000 0.00000 1.75600 A34 1.81618 0.00000 0.00000 -0.00002 -0.00002 1.81616 A35 1.62950 0.00000 0.00000 -0.00002 -0.00002 1.62948 D1 -2.93290 0.00000 0.00000 -0.00067 -0.00067 -2.93356 D2 -1.19842 0.00000 0.00000 -0.00061 -0.00061 -1.19903 D3 1.12077 0.00000 0.00000 -0.00063 -0.00063 1.12014 D4 -0.84910 0.00000 0.00000 -0.00065 -0.00065 -0.84975 D5 0.88539 0.00000 0.00000 -0.00060 -0.00060 0.88478 D6 -3.07861 0.00000 0.00000 -0.00062 -0.00062 -3.07923 D7 1.25127 0.00000 0.00000 -0.00065 -0.00065 1.25062 D8 2.98575 0.00000 0.00000 -0.00060 -0.00060 2.98516 D9 -0.97824 0.00000 0.00000 -0.00061 -0.00061 -0.97886 D10 2.21047 0.00000 0.00000 0.00009 0.00009 2.21056 D11 0.10799 0.00000 0.00000 0.00006 0.00006 0.10805 D12 -1.78312 0.00000 0.00000 0.00008 0.00008 -1.78304 D13 -0.45168 0.00000 0.00000 -0.00021 -0.00021 -0.45189 D14 1.72272 0.00000 0.00000 -0.00022 -0.00022 1.72250 D15 -2.46290 0.00000 0.00000 -0.00019 -0.00019 -2.46309 D16 1.51594 0.00000 0.00000 -0.00010 -0.00010 1.51584 D17 -2.59285 0.00000 0.00000 -0.00011 -0.00011 -2.59296 D18 -0.49529 0.00000 0.00000 -0.00008 -0.00008 -0.49536 D19 -2.83537 0.00000 0.00000 -0.00019 -0.00019 -2.83556 D20 -0.66097 0.00000 0.00000 -0.00020 -0.00020 -0.66118 D21 1.43659 0.00000 0.00000 -0.00017 -0.00017 1.43642 D22 0.84099 0.00000 0.00000 -0.00018 -0.00018 0.84081 D23 -1.39310 0.00000 0.00000 -0.00023 -0.00023 -1.39333 D24 -3.03835 0.00000 0.00000 -0.00019 -0.00019 -3.03854 D25 0.33244 0.00000 0.00000 -0.00002 -0.00002 0.33243 D26 3.06395 0.00000 0.00000 0.00008 0.00008 3.06404 D27 1.04332 0.00000 0.00000 0.00008 0.00008 1.04340 D28 -1.10287 0.00000 0.00000 0.00004 0.00004 -1.10283 D29 -1.08721 0.00000 0.00000 0.00008 0.00008 -1.08713 D30 -3.10784 0.00000 0.00000 0.00007 0.00007 -3.10777 D31 1.02916 0.00000 0.00000 0.00003 0.00003 1.02919 D32 1.01391 0.00000 0.00000 0.00007 0.00007 1.01398 D33 -1.00672 0.00000 0.00000 0.00006 0.00006 -1.00666 D34 3.13028 0.00000 0.00000 0.00002 0.00002 3.13030 D35 0.76186 0.00000 0.00000 0.00009 0.00009 0.76195 D36 -1.20418 0.00000 0.00000 0.00010 0.00010 -1.20408 D37 2.96469 0.00000 0.00000 0.00011 0.00011 2.96480 D38 1.15395 0.00000 0.00000 -0.00015 -0.00015 1.15381 D39 -3.04476 0.00000 0.00000 -0.00014 -0.00014 -3.04490 D40 -0.95539 0.00000 0.00000 -0.00015 -0.00015 -0.95554 D41 -3.04116 0.00000 0.00000 -0.00018 -0.00018 -3.04134 D42 -0.95669 0.00000 0.00000 -0.00017 -0.00017 -0.95686 D43 1.13269 0.00000 0.00000 -0.00019 -0.00019 1.13250 D44 -0.97951 0.00000 0.00000 -0.00018 -0.00018 -0.97969 D45 1.10497 0.00000 0.00000 -0.00017 -0.00017 1.10479 D46 -3.08885 0.00000 0.00000 -0.00019 -0.00019 -3.08904 D47 1.90093 0.00000 0.00000 0.00027 0.00027 1.90119 D48 -0.61898 0.00000 0.00000 -0.00004 -0.00004 -0.61903 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-5.287067D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4995 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3143 -DE/DX = 0.0 ! ! R6 R(5,7) 1.544 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3783 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2696 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5162 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4171 -DE/DX = 0.0 ! ! R12 R(9,10) 1.091 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0893 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5239 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0914 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4223 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9637 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5471 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3249 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4645 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9792 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.3405 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.1298 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9354 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.2051 -DE/DX = 0.0 ! ! A9 A(1,5,16) 116.8676 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.6217 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.3958 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.0188 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.4441 -DE/DX = 0.0 ! ! A14 A(5,7,8) 105.9121 -DE/DX = 0.0 ! ! A15 A(5,7,9) 117.9029 -DE/DX = 0.0 ! ! A16 A(5,7,19) 103.6085 -DE/DX = 0.0 ! ! A17 A(8,7,9) 110.7384 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.5102 -DE/DX = 0.0 ! ! A19 A(9,7,19) 108.7664 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.2421 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.0931 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.6668 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.186 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0647 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.3927 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.2741 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.478 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.4158 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.5793 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2073 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.7294 -DE/DX = 0.0 ! ! A32 A(5,16,17) 110.5047 -DE/DX = 0.0 ! ! A33 A(16,17,18) 100.6114 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.0596 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.3633 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -168.0427 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -68.6643 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 64.2153 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.6496 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 50.7288 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -176.3916 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 71.6927 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 171.0712 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -56.0493 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 126.6506 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 6.1873 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -102.1651 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -25.8793 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 98.7046 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -141.114 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 86.8569 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -148.5592 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -28.3779 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -162.4549 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -37.871 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 82.3104 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 48.1851 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) -79.8186 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -174.0847 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 19.0476 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 175.5515 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) 59.7779 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -63.1895 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -62.2927 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -178.0663 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 58.9663 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) 58.0927 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -57.6809 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 179.3517 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 43.6516 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -68.9946 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 169.864 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 66.1166 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -174.4519 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -54.7397 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -174.2456 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -54.8142 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 64.8981 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -56.1215 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 63.3099 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) -176.9778 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 108.9151 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) -35.4651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975434 -0.755808 1.602699 2 1 0 -0.410056 -1.686256 1.699285 3 1 0 -0.745780 -0.120950 2.456396 4 1 0 -2.034875 -0.996821 1.616394 5 6 0 -0.599575 -0.042798 0.338215 6 1 0 -1.073751 1.182937 0.331530 7 6 0 0.811406 0.571044 0.210322 8 1 0 1.142235 0.779906 1.234326 9 6 0 1.863375 -0.219252 -0.543085 10 1 0 2.758240 0.402507 -0.596577 11 1 0 1.522914 -0.381886 -1.564899 12 6 0 2.189891 -1.549041 0.125844 13 1 0 1.335588 -2.225334 0.099330 14 1 0 3.014746 -2.040968 -0.386960 15 1 0 2.482262 -1.409671 1.168032 16 8 0 -0.896738 -0.679278 -0.847712 17 8 0 -2.239538 -1.148193 -0.838641 18 1 0 -2.643532 -0.541806 -1.469375 19 8 0 0.583232 1.792126 -0.471671 20 8 0 -0.544315 2.322856 0.152304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093029 0.000000 3 H 1.088386 1.770906 0.000000 4 H 1.086596 1.766983 1.770458 0.000000 5 C 1.499524 2.142284 2.124659 2.145690 0.000000 6 H 2.320403 3.247077 2.514506 2.706654 1.314273 7 C 2.625271 2.967218 2.819315 3.540700 1.544030 8 H 2.641711 2.950889 2.422725 3.660159 2.124561 9 C 3.598766 3.514088 3.976712 4.523750 2.621822 10 H 4.485402 4.435314 4.676837 5.461622 3.513838 11 H 4.051572 4.011565 4.624487 4.812134 2.870851 12 C 3.581843 3.042083 4.011120 4.513904 3.177261 13 H 3.124172 2.428526 3.783687 3.894965 2.926668 14 H 4.640249 4.025855 5.090452 5.531938 4.193075 15 H 3.545721 2.953682 3.706877 4.558070 3.471982 16 O 2.452869 2.781737 3.354348 2.732766 1.378345 17 O 2.777061 3.174521 3.760826 2.468197 2.301384 18 H 3.502283 4.042102 4.380669 3.177967 2.773833 19 O 3.636539 4.218864 3.741618 4.358064 2.328496 20 O 3.430405 4.299320 3.364761 3.922446 2.373592 6 7 8 9 10 6 H 0.000000 7 C 1.985679 0.000000 8 H 2.426534 1.096201 0.000000 9 C 3.370132 1.516188 2.162764 0.000000 10 H 4.019279 2.114155 2.471054 1.090976 0.000000 11 H 3.576001 2.136756 3.054560 1.089252 1.754694 12 C 4.261146 2.530240 2.783938 1.523948 2.157186 13 H 4.180328 2.847247 3.218240 2.171549 3.068188 14 H 5.256006 3.469014 3.753957 2.160713 2.465828 15 H 4.479574 2.762644 2.567940 2.174405 2.544405 16 O 2.211287 2.366537 3.259066 2.814719 3.819973 17 O 2.857014 3.655730 4.410345 4.217130 5.238421 18 H 2.946559 3.999552 4.836213 4.612404 5.552715 19 O 1.939545 1.417117 2.060947 2.385269 2.584048 20 O 1.269583 2.215896 2.529015 3.569713 3.892998 11 12 13 14 15 11 H 0.000000 12 C 2.160028 0.000000 13 H 2.490593 1.089912 0.000000 14 H 2.523025 1.088736 1.757851 0.000000 15 H 3.073370 1.091358 1.767001 1.760703 0.000000 16 O 2.541164 3.351354 2.875841 4.167277 4.001792 17 O 3.907777 4.550906 3.849877 5.348697 5.137169 18 H 4.170608 5.188566 4.596575 5.952748 5.829483 19 O 2.608540 3.755233 4.126993 4.540050 4.067732 20 O 3.812854 4.740060 4.921675 5.656915 4.911581 16 17 18 19 20 16 O 0.000000 17 O 1.422349 0.000000 18 H 1.859208 0.963713 0.000000 19 O 2.905091 4.092453 4.105443 0.000000 20 O 3.183873 3.987974 3.904209 1.393693 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 -0.960326 -0.794283 1.605709 2 1 0 -0.393579 -1.726822 1.668009 3 1 0 -0.720827 -0.184868 2.475099 4 1 0 -2.019462 -1.036274 1.624702 5 6 0 -0.599581 -0.043854 0.358595 6 1 0 -1.074160 1.181236 0.393836 7 6 0 0.809619 0.574414 0.232386 8 1 0 1.152414 0.753035 1.258175 9 6 0 1.852880 -0.192522 -0.556437 10 1 0 2.746872 0.431123 -0.601981 11 1 0 1.500466 -0.325007 -1.578553 12 6 0 2.187632 -1.541351 0.068878 13 1 0 1.333275 -2.217108 0.032364 14 1 0 3.006539 -2.017329 -0.467948 15 1 0 2.492207 -1.432755 1.111233 16 8 0 -0.910492 -0.645082 -0.842110 17 8 0 -2.252956 -1.114920 -0.831167 18 1 0 -2.664521 -0.490358 -1.438849 19 8 0 0.573079 1.815034 -0.410366 20 8 0 -0.547202 2.326307 0.242283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585601 1.4370196 1.0282973 ********************************************************************** 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 -- -19.35404 -19.33594 -19.31620 -19.30536 -10.37540 Alpha occ. eigenvalues -- -10.35831 -10.29765 -10.29554 -10.28628 -1.27566 Alpha occ. eigenvalues -- -1.24558 -1.05911 -0.98367 -0.89752 -0.86927 Alpha occ. eigenvalues -- -0.79532 -0.73459 -0.68927 -0.64583 -0.63524 Alpha occ. eigenvalues -- -0.59817 -0.59428 -0.55086 -0.54422 -0.53226 Alpha occ. eigenvalues -- -0.51786 -0.50365 -0.48935 -0.47757 -0.46338 Alpha occ. eigenvalues -- -0.45839 -0.43370 -0.42082 -0.41704 -0.40328 Alpha occ. eigenvalues -- -0.33903 -0.31322 Alpha virt. eigenvalues -- 0.02777 0.03220 0.03692 0.04210 0.05201 Alpha virt. eigenvalues -- 0.05626 0.05719 0.06325 0.06737 0.07487 Alpha virt. eigenvalues -- 0.08286 0.08513 0.09844 0.10975 0.11363 Alpha virt. eigenvalues -- 0.11665 0.11878 0.12066 0.12261 0.13021 Alpha virt. eigenvalues -- 0.13410 0.13749 0.14494 0.14986 0.15178 Alpha virt. eigenvalues -- 0.15520 0.16063 0.16140 0.17047 0.17581 Alpha virt. eigenvalues -- 0.18257 0.18673 0.18763 0.19777 0.20205 Alpha virt. eigenvalues -- 0.20644 0.21009 0.21443 0.22481 0.23338 Alpha virt. eigenvalues -- 0.24168 0.24836 0.25157 0.25600 0.25928 Alpha virt. eigenvalues -- 0.26794 0.27080 0.27387 0.27850 0.28295 Alpha virt. eigenvalues -- 0.28468 0.28934 0.29250 0.29566 0.30677 Alpha virt. eigenvalues -- 0.31218 0.31856 0.32494 0.32944 0.33351 Alpha virt. eigenvalues -- 0.33515 0.34368 0.34795 0.35061 0.35513 Alpha virt. eigenvalues -- 0.35686 0.36595 0.37556 0.37613 0.38174 Alpha virt. eigenvalues -- 0.38389 0.39104 0.39378 0.39418 0.39837 Alpha virt. eigenvalues -- 0.41036 0.41178 0.41650 0.42413 0.42733 Alpha virt. eigenvalues -- 0.43154 0.43735 0.44193 0.44431 0.45027 Alpha virt. eigenvalues -- 0.45285 0.45786 0.46486 0.47178 0.47445 Alpha virt. eigenvalues -- 0.48349 0.49099 0.49613 0.49985 0.50211 Alpha virt. eigenvalues -- 0.50403 0.51495 0.52324 0.52614 0.53528 Alpha virt. eigenvalues -- 0.54244 0.54670 0.55152 0.55319 0.55536 Alpha virt. eigenvalues -- 0.55796 0.57525 0.57977 0.58314 0.58742 Alpha virt. eigenvalues -- 0.59212 0.60382 0.60936 0.61094 0.61854 Alpha virt. eigenvalues -- 0.62770 0.63010 0.64551 0.65115 0.65539 Alpha virt. eigenvalues -- 0.66194 0.67096 0.67425 0.68450 0.69731 Alpha virt. eigenvalues -- 0.70145 0.70472 0.71669 0.73139 0.73612 Alpha virt. eigenvalues -- 0.74007 0.74283 0.75300 0.75940 0.76768 Alpha virt. eigenvalues -- 0.77390 0.77615 0.78649 0.79807 0.80240 Alpha virt. eigenvalues -- 0.80923 0.81631 0.81966 0.82216 0.83597 Alpha virt. eigenvalues -- 0.83978 0.84657 0.84962 0.85829 0.86374 Alpha virt. eigenvalues -- 0.87062 0.87744 0.88454 0.89578 0.90081 Alpha virt. eigenvalues -- 0.90202 0.90830 0.91143 0.91766 0.92451 Alpha virt. eigenvalues -- 0.92561 0.94025 0.94808 0.95160 0.95588 Alpha virt. eigenvalues -- 0.96517 0.97102 0.98098 0.98114 0.98942 Alpha virt. eigenvalues -- 0.99100 1.00077 1.00534 1.00913 1.02191 Alpha virt. eigenvalues -- 1.02726 1.03561 1.03641 1.04119 1.05014 Alpha virt. eigenvalues -- 1.06432 1.06692 1.07295 1.07778 1.08703 Alpha virt. eigenvalues -- 1.08979 1.10254 1.10748 1.11498 1.12224 Alpha virt. eigenvalues -- 1.13195 1.14142 1.14557 1.14915 1.15401 Alpha virt. eigenvalues -- 1.16500 1.16729 1.17254 1.17658 1.18435 Alpha virt. eigenvalues -- 1.19930 1.20465 1.21326 1.21807 1.22015 Alpha virt. eigenvalues -- 1.22819 1.23582 1.24315 1.25702 1.26355 Alpha virt. eigenvalues -- 1.27524 1.28463 1.29259 1.30657 1.31709 Alpha virt. eigenvalues -- 1.31977 1.32833 1.33563 1.34689 1.34926 Alpha virt. eigenvalues -- 1.36197 1.36660 1.37135 1.37857 1.39924 Alpha virt. eigenvalues -- 1.41086 1.41835 1.42493 1.43434 1.43549 Alpha virt. eigenvalues -- 1.44315 1.45320 1.46166 1.46621 1.46740 Alpha virt. eigenvalues -- 1.48085 1.48506 1.49219 1.49642 1.50559 Alpha virt. eigenvalues -- 1.52207 1.53194 1.53491 1.53714 1.54078 Alpha virt. eigenvalues -- 1.54717 1.55446 1.56753 1.57246 1.57449 Alpha virt. eigenvalues -- 1.57956 1.59748 1.60220 1.61438 1.61924 Alpha virt. eigenvalues -- 1.62594 1.63137 1.63810 1.64305 1.64741 Alpha virt. eigenvalues -- 1.65821 1.67301 1.67556 1.68364 1.69109 Alpha virt. eigenvalues -- 1.69739 1.70533 1.71019 1.72275 1.72695 Alpha virt. eigenvalues -- 1.73544 1.74167 1.75102 1.76397 1.77706 Alpha virt. eigenvalues -- 1.78272 1.78407 1.80033 1.80299 1.81884 Alpha virt. eigenvalues -- 1.82631 1.83830 1.85289 1.85345 1.86573 Alpha virt. eigenvalues -- 1.87102 1.87819 1.88886 1.89655 1.90519 Alpha virt. eigenvalues -- 1.91729 1.92572 1.93596 1.94004 1.95806 Alpha virt. eigenvalues -- 1.96369 1.97175 2.00271 2.00364 2.01522 Alpha virt. eigenvalues -- 2.03564 2.04038 2.04652 2.05553 2.06314 Alpha virt. eigenvalues -- 2.06720 2.09262 2.10159 2.12055 2.12765 Alpha virt. eigenvalues -- 2.13089 2.14197 2.15174 2.15587 2.16147 Alpha virt. eigenvalues -- 2.17461 2.18462 2.19597 2.20354 2.22402 Alpha virt. eigenvalues -- 2.23329 2.24007 2.24217 2.25536 2.27540 Alpha virt. eigenvalues -- 2.27990 2.30350 2.31767 2.31846 2.32999 Alpha virt. eigenvalues -- 2.34795 2.35507 2.35672 2.37045 2.37702 Alpha virt. eigenvalues -- 2.38989 2.40448 2.43173 2.44141 2.45093 Alpha virt. eigenvalues -- 2.45781 2.48305 2.50089 2.51126 2.52315 Alpha virt. eigenvalues -- 2.55202 2.55551 2.56839 2.58204 2.58789 Alpha virt. eigenvalues -- 2.59920 2.62727 2.63789 2.65063 2.67953 Alpha virt. eigenvalues -- 2.70133 2.71037 2.71515 2.74574 2.75581 Alpha virt. eigenvalues -- 2.78594 2.79660 2.80833 2.82643 2.85025 Alpha virt. eigenvalues -- 2.86588 2.88440 2.89632 2.90930 2.92643 Alpha virt. eigenvalues -- 2.95344 2.97587 2.98686 3.01137 3.02586 Alpha virt. eigenvalues -- 3.04024 3.07835 3.08582 3.11389 3.13134 Alpha virt. eigenvalues -- 3.15057 3.17082 3.19548 3.19936 3.22487 Alpha virt. eigenvalues -- 3.24217 3.25709 3.25843 3.27721 3.30351 Alpha virt. eigenvalues -- 3.32422 3.33374 3.34267 3.34625 3.37035 Alpha virt. eigenvalues -- 3.38056 3.39076 3.40681 3.41414 3.43069 Alpha virt. eigenvalues -- 3.44254 3.45333 3.47068 3.48913 3.49121 Alpha virt. eigenvalues -- 3.50878 3.51408 3.52358 3.54236 3.55766 Alpha virt. eigenvalues -- 3.57669 3.58735 3.59753 3.60610 3.61780 Alpha virt. eigenvalues -- 3.63184 3.65314 3.66699 3.67997 3.68515 Alpha virt. eigenvalues -- 3.70711 3.71359 3.72275 3.74348 3.75095 Alpha virt. eigenvalues -- 3.75259 3.77170 3.78106 3.79270 3.79528 Alpha virt. eigenvalues -- 3.81575 3.83432 3.85192 3.86547 3.87030 Alpha virt. eigenvalues -- 3.87844 3.88419 3.90608 3.93327 3.94378 Alpha virt. eigenvalues -- 3.94948 3.95834 3.96809 3.99341 4.00148 Alpha virt. eigenvalues -- 4.02658 4.03666 4.04728 4.05272 4.06893 Alpha virt. eigenvalues -- 4.07737 4.08766 4.09245 4.11308 4.11531 Alpha virt. eigenvalues -- 4.14212 4.14663 4.15837 4.16752 4.18131 Alpha virt. eigenvalues -- 4.19992 4.20869 4.24711 4.26570 4.28176 Alpha virt. eigenvalues -- 4.29402 4.30588 4.31680 4.32842 4.34753 Alpha virt. eigenvalues -- 4.37090 4.37503 4.38608 4.39056 4.41498 Alpha virt. eigenvalues -- 4.43662 4.44213 4.46836 4.47598 4.48270 Alpha virt. eigenvalues -- 4.49794 4.52254 4.54336 4.55362 4.56505 Alpha virt. eigenvalues -- 4.58415 4.60162 4.60364 4.63596 4.64289 Alpha virt. eigenvalues -- 4.65601 4.66610 4.68408 4.69967 4.71127 Alpha virt. eigenvalues -- 4.71882 4.73033 4.74599 4.78311 4.79526 Alpha virt. eigenvalues -- 4.79910 4.82272 4.85050 4.86118 4.87164 Alpha virt. eigenvalues -- 4.89709 4.91145 4.93963 4.95939 4.96625 Alpha virt. eigenvalues -- 4.97913 5.00573 5.00999 5.02424 5.04398 Alpha virt. eigenvalues -- 5.06359 5.08620 5.09027 5.10506 5.10903 Alpha virt. eigenvalues -- 5.13799 5.14571 5.15213 5.16708 5.19019 Alpha virt. eigenvalues -- 5.19806 5.21894 5.22977 5.25762 5.27882 Alpha virt. eigenvalues -- 5.28926 5.31343 5.33124 5.34022 5.37032 Alpha virt. eigenvalues -- 5.40342 5.41384 5.42774 5.43726 5.46497 Alpha virt. eigenvalues -- 5.48091 5.51201 5.53577 5.55125 5.60601 Alpha virt. eigenvalues -- 5.61970 5.64909 5.68338 5.71113 5.72065 Alpha virt. eigenvalues -- 5.76547 5.80959 5.84617 5.89135 5.90252 Alpha virt. eigenvalues -- 5.92279 5.93733 5.96012 5.97835 6.01981 Alpha virt. eigenvalues -- 6.03328 6.04455 6.07741 6.12001 6.14729 Alpha virt. eigenvalues -- 6.16091 6.22312 6.24303 6.27737 6.29428 Alpha virt. eigenvalues -- 6.35883 6.40246 6.45130 6.46655 6.49593 Alpha virt. eigenvalues -- 6.50627 6.56000 6.58496 6.58998 6.60847 Alpha virt. eigenvalues -- 6.63269 6.64247 6.67033 6.67828 6.69911 Alpha virt. eigenvalues -- 6.72827 6.75592 6.77408 6.79797 6.80749 Alpha virt. eigenvalues -- 6.88784 6.90925 6.92605 6.93695 6.97928 Alpha virt. eigenvalues -- 7.00022 7.00463 7.02271 7.05577 7.06962 Alpha virt. eigenvalues -- 7.11844 7.13194 7.15228 7.20306 7.21675 Alpha virt. eigenvalues -- 7.27415 7.32323 7.34652 7.38530 7.43807 Alpha virt. eigenvalues -- 7.48761 7.56859 7.63856 7.67224 7.72198 Alpha virt. eigenvalues -- 7.80969 7.93708 8.00898 8.23357 8.37766 Alpha virt. eigenvalues -- 8.41717 14.10824 15.17171 15.41093 15.81576 Alpha virt. eigenvalues -- 17.10506 17.36521 18.16435 18.75226 19.23107 Beta occ. eigenvalues -- -19.35114 -19.33579 -19.31472 -19.29371 -10.36912 Beta occ. eigenvalues -- -10.35842 -10.29762 -10.29548 -10.28628 -1.27073 Beta occ. eigenvalues -- -1.23265 -1.05376 -0.96522 -0.89015 -0.86374 Beta occ. eigenvalues -- -0.79030 -0.72942 -0.68536 -0.63226 -0.62195 Beta occ. eigenvalues -- -0.59174 -0.58606 -0.54720 -0.53537 -0.52873 Beta occ. eigenvalues -- -0.51163 -0.49812 -0.48454 -0.46528 -0.45915 Beta occ. eigenvalues -- -0.44574 -0.42305 -0.41418 -0.41024 -0.38709 Beta occ. eigenvalues -- -0.32041 Beta virt. eigenvalues -- -0.05423 0.02861 0.03266 0.03753 0.04277 Beta virt. eigenvalues -- 0.05242 0.05670 0.05784 0.06413 0.06802 Beta virt. eigenvalues -- 0.07568 0.08491 0.08636 0.09947 0.11056 Beta virt. eigenvalues -- 0.11433 0.11731 0.11948 0.12147 0.12317 Beta virt. eigenvalues -- 0.13157 0.13578 0.13824 0.14675 0.15042 Beta virt. eigenvalues -- 0.15341 0.15584 0.16147 0.16226 0.17146 Beta virt. eigenvalues -- 0.17652 0.18306 0.18754 0.18860 0.19931 Beta virt. eigenvalues -- 0.20574 0.20800 0.21253 0.21539 0.22685 Beta virt. eigenvalues -- 0.23581 0.24402 0.25011 0.25476 0.25660 Beta virt. eigenvalues -- 0.26032 0.26941 0.27217 0.27554 0.28002 Beta virt. eigenvalues -- 0.28540 0.28803 0.29113 0.29420 0.29838 Beta virt. eigenvalues -- 0.30822 0.31303 0.32021 0.32560 0.32997 Beta virt. eigenvalues -- 0.33403 0.33645 0.34580 0.34881 0.35278 Beta virt. eigenvalues -- 0.35588 0.36050 0.36648 0.37631 0.37698 Beta virt. eigenvalues -- 0.38476 0.38603 0.39167 0.39415 0.39459 Beta virt. eigenvalues -- 0.40056 0.41138 0.41244 0.41779 0.42533 Beta virt. eigenvalues -- 0.42796 0.43263 0.43898 0.44316 0.44602 Beta virt. eigenvalues -- 0.45159 0.45383 0.45876 0.46602 0.47389 Beta virt. eigenvalues -- 0.47519 0.48410 0.49222 0.49763 0.50016 Beta virt. eigenvalues -- 0.50356 0.50520 0.51582 0.52521 0.52764 Beta virt. eigenvalues -- 0.53553 0.54323 0.54742 0.55251 0.55397 Beta virt. eigenvalues -- 0.55604 0.55926 0.57703 0.58001 0.58440 Beta virt. eigenvalues -- 0.58844 0.59400 0.60455 0.61093 0.61145 Beta virt. eigenvalues -- 0.61942 0.62910 0.63114 0.64699 0.65187 Beta virt. eigenvalues -- 0.65619 0.66282 0.67195 0.67476 0.68671 Beta virt. eigenvalues -- 0.69792 0.70232 0.70547 0.71819 0.73213 Beta virt. eigenvalues -- 0.73782 0.74043 0.74355 0.75375 0.76007 Beta virt. eigenvalues -- 0.76890 0.77450 0.77769 0.78799 0.79894 Beta virt. eigenvalues -- 0.80289 0.80968 0.81682 0.82082 0.82315 Beta virt. eigenvalues -- 0.83677 0.84064 0.84702 0.85091 0.85890 Beta virt. eigenvalues -- 0.86436 0.87154 0.87786 0.88513 0.89631 Beta virt. eigenvalues -- 0.90139 0.90314 0.90979 0.91294 0.91891 Beta virt. eigenvalues -- 0.92519 0.92612 0.94117 0.95005 0.95200 Beta virt. eigenvalues -- 0.95663 0.96609 0.97168 0.98198 0.98377 Beta virt. eigenvalues -- 0.99069 0.99182 1.00274 1.00742 1.00994 Beta virt. eigenvalues -- 1.02270 1.02779 1.03647 1.03694 1.04210 Beta virt. eigenvalues -- 1.05065 1.06492 1.06856 1.07376 1.07821 Beta virt. eigenvalues -- 1.08910 1.09102 1.10337 1.10931 1.11566 Beta virt. eigenvalues -- 1.12314 1.13274 1.14207 1.14645 1.14968 Beta virt. eigenvalues -- 1.15444 1.16570 1.16820 1.17338 1.17721 Beta virt. eigenvalues -- 1.18586 1.20002 1.20520 1.21413 1.21867 Beta virt. eigenvalues -- 1.22085 1.22881 1.23698 1.24411 1.25848 Beta virt. eigenvalues -- 1.26409 1.27588 1.28535 1.29305 1.30741 Beta virt. eigenvalues -- 1.31794 1.32047 1.33012 1.33612 1.34906 Beta virt. eigenvalues -- 1.34950 1.36233 1.36779 1.37189 1.37915 Beta virt. eigenvalues -- 1.40023 1.41198 1.41959 1.42602 1.43569 Beta virt. eigenvalues -- 1.43620 1.44431 1.45430 1.46297 1.46705 Beta virt. eigenvalues -- 1.46871 1.48173 1.48582 1.49334 1.49745 Beta virt. eigenvalues -- 1.50676 1.52295 1.53289 1.53719 1.53853 Beta virt. eigenvalues -- 1.54163 1.54818 1.55597 1.56810 1.57403 Beta virt. eigenvalues -- 1.57535 1.58027 1.59806 1.60317 1.61533 Beta virt. eigenvalues -- 1.62038 1.62688 1.63317 1.63890 1.64458 Beta virt. eigenvalues -- 1.64892 1.65939 1.67444 1.67679 1.68538 Beta virt. eigenvalues -- 1.69207 1.69875 1.70750 1.71116 1.72408 Beta virt. eigenvalues -- 1.72862 1.73618 1.74258 1.75224 1.76578 Beta virt. eigenvalues -- 1.77785 1.78449 1.78599 1.80212 1.80524 Beta virt. eigenvalues -- 1.82052 1.82773 1.83960 1.85439 1.85575 Beta virt. eigenvalues -- 1.86690 1.87238 1.88020 1.89075 1.89798 Beta virt. eigenvalues -- 1.90607 1.91904 1.92843 1.93731 1.94158 Beta virt. eigenvalues -- 1.95920 1.96496 1.97313 2.00441 2.00586 Beta virt. eigenvalues -- 2.01824 2.03824 2.04125 2.05009 2.05824 Beta virt. eigenvalues -- 2.06537 2.06902 2.09533 2.10271 2.12172 Beta virt. eigenvalues -- 2.12856 2.13230 2.14394 2.15340 2.15761 Beta virt. eigenvalues -- 2.16266 2.17658 2.18697 2.19701 2.20535 Beta virt. eigenvalues -- 2.22585 2.23505 2.24234 2.24348 2.25760 Beta virt. eigenvalues -- 2.27686 2.28345 2.30549 2.31965 2.32071 Beta virt. eigenvalues -- 2.33221 2.35106 2.35701 2.36087 2.37305 Beta virt. eigenvalues -- 2.37857 2.39167 2.40787 2.43575 2.44310 Beta virt. eigenvalues -- 2.45332 2.46012 2.48443 2.50321 2.51544 Beta virt. eigenvalues -- 2.52643 2.55481 2.55794 2.57163 2.58496 Beta virt. eigenvalues -- 2.59002 2.60242 2.62921 2.64035 2.65411 Beta virt. eigenvalues -- 2.68193 2.70405 2.71258 2.71737 2.74835 Beta virt. eigenvalues -- 2.75775 2.78864 2.79913 2.81173 2.82873 Beta virt. eigenvalues -- 2.85353 2.86830 2.88721 2.89847 2.91330 Beta virt. eigenvalues -- 2.92992 2.95935 2.98024 2.99063 3.01620 Beta virt. eigenvalues -- 3.02955 3.04279 3.08035 3.08853 3.11662 Beta virt. eigenvalues -- 3.13392 3.15312 3.17379 3.19844 3.20325 Beta virt. eigenvalues -- 3.22713 3.24421 3.26104 3.26167 3.27996 Beta virt. eigenvalues -- 3.30651 3.32727 3.33573 3.34471 3.34913 Beta virt. eigenvalues -- 3.37139 3.38409 3.39275 3.40876 3.41680 Beta virt. eigenvalues -- 3.43186 3.44638 3.45725 3.47393 3.49222 Beta virt. eigenvalues -- 3.49403 3.50981 3.51732 3.52773 3.54440 Beta virt. eigenvalues -- 3.56065 3.57919 3.58946 3.59891 3.60775 Beta virt. eigenvalues -- 3.62030 3.63498 3.65684 3.66934 3.68243 Beta virt. eigenvalues -- 3.68645 3.70857 3.71574 3.72483 3.74553 Beta virt. eigenvalues -- 3.75285 3.75474 3.77414 3.78365 3.79417 Beta virt. eigenvalues -- 3.79686 3.81695 3.83707 3.85585 3.86778 Beta virt. eigenvalues -- 3.87493 3.88339 3.88723 3.90903 3.93555 Beta virt. eigenvalues -- 3.94581 3.95433 3.96080 3.97108 3.99659 Beta virt. eigenvalues -- 4.00370 4.02909 4.03818 4.04989 4.05654 Beta virt. eigenvalues -- 4.07069 4.08068 4.08943 4.09810 4.11656 Beta virt. eigenvalues -- 4.11886 4.14522 4.14975 4.16062 4.17024 Beta virt. eigenvalues -- 4.18367 4.20242 4.21171 4.25179 4.26884 Beta virt. eigenvalues -- 4.28445 4.29605 4.30711 4.31920 4.33230 Beta virt. eigenvalues -- 4.35078 4.37401 4.37939 4.38987 4.39458 Beta virt. eigenvalues -- 4.41713 4.44004 4.44449 4.47066 4.47922 Beta virt. eigenvalues -- 4.48557 4.50101 4.52584 4.54579 4.55517 Beta virt. eigenvalues -- 4.56742 4.58587 4.60304 4.60660 4.63797 Beta virt. eigenvalues -- 4.64396 4.65821 4.66827 4.68657 4.70217 Beta virt. eigenvalues -- 4.71247 4.71971 4.73234 4.74795 4.78453 Beta virt. eigenvalues -- 4.79663 4.80178 4.82376 4.85417 4.86332 Beta virt. eigenvalues -- 4.87305 4.89936 4.91486 4.94016 4.96106 Beta virt. eigenvalues -- 4.96767 4.98017 5.00800 5.01154 5.02650 Beta virt. eigenvalues -- 5.04593 5.06579 5.08795 5.09256 5.10765 Beta virt. eigenvalues -- 5.11077 5.14076 5.14705 5.15362 5.16840 Beta virt. eigenvalues -- 5.19099 5.20016 5.22078 5.23182 5.25890 Beta virt. eigenvalues -- 5.28173 5.29136 5.31448 5.33256 5.34126 Beta virt. eigenvalues -- 5.37174 5.40465 5.41584 5.42869 5.43858 Beta virt. eigenvalues -- 5.46691 5.48407 5.51339 5.53733 5.55277 Beta virt. eigenvalues -- 5.60730 5.62361 5.65163 5.68498 5.71364 Beta virt. eigenvalues -- 5.72343 5.76983 5.81126 5.84857 5.89467 Beta virt. eigenvalues -- 5.91016 5.92468 5.93902 5.96270 5.97929 Beta virt. eigenvalues -- 6.02121 6.03656 6.04627 6.07999 6.12396 Beta virt. eigenvalues -- 6.15407 6.16414 6.23097 6.24924 6.27947 Beta virt. eigenvalues -- 6.29929 6.36054 6.40579 6.45323 6.47271 Beta virt. eigenvalues -- 6.49729 6.50934 6.56732 6.58791 6.60012 Beta virt. eigenvalues -- 6.61958 6.63876 6.64443 6.67638 6.68526 Beta virt. eigenvalues -- 6.70325 6.73831 6.76114 6.78793 6.80017 Beta virt. eigenvalues -- 6.81328 6.89407 6.91224 6.93658 6.94147 Beta virt. eigenvalues -- 6.98320 7.01052 7.01377 7.03192 7.06041 Beta virt. eigenvalues -- 7.08679 7.13086 7.14286 7.16281 7.21585 Beta virt. eigenvalues -- 7.22568 7.28352 7.33581 7.35567 7.39123 Beta virt. eigenvalues -- 7.44850 7.49327 7.58467 7.64499 7.69079 Beta virt. eigenvalues -- 7.72612 7.81308 7.94653 8.02723 8.23465 Beta virt. eigenvalues -- 8.38034 8.42212 14.12305 15.17381 15.41264 Beta virt. eigenvalues -- 15.81912 17.10987 17.36569 18.16535 18.75270 Beta virt. eigenvalues -- 19.23477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.349679 0.379589 0.411523 0.423167 -0.425696 -0.070861 2 H 0.379589 0.394403 -0.012209 -0.007224 0.002998 0.006445 3 H 0.411523 -0.012209 0.383083 -0.004090 0.036978 -0.015495 4 H 0.423167 -0.007224 -0.004090 0.380664 -0.053999 -0.008990 5 C -0.425696 0.002998 0.036978 -0.053999 6.506086 0.317721 6 H -0.070861 0.006445 -0.015495 -0.008990 0.317721 0.482895 7 C -0.114819 -0.058957 -0.010080 0.005171 -0.461644 -0.139576 8 H -0.005143 -0.006877 -0.008604 0.002592 -0.096390 -0.002940 9 C -0.049034 0.008959 -0.015916 0.000490 0.041739 0.006699 10 H 0.008435 0.001507 -0.000269 0.000303 0.010151 -0.004908 11 H -0.014349 0.000126 -0.001892 0.000317 -0.075721 -0.007150 12 C 0.008141 0.003693 0.003301 0.000603 -0.046740 0.002496 13 H -0.004054 -0.003943 0.000854 -0.000121 -0.000955 0.002274 14 H 0.004053 0.002681 0.000477 0.000075 0.006692 0.000157 15 H -0.003403 -0.010758 0.000970 0.000269 -0.012043 0.000245 16 O 0.090578 0.006107 -0.003769 0.001353 -0.277458 -0.029767 17 O 0.006962 -0.012722 0.002247 -0.003521 -0.172209 -0.024585 18 H -0.006261 0.001023 -0.000752 -0.003658 -0.012296 0.024371 19 O 0.008057 0.002654 0.002401 -0.001013 0.118350 0.008888 20 O 0.012294 0.001635 -0.003611 0.007827 -0.129809 -0.030396 7 8 9 10 11 12 1 C -0.114819 -0.005143 -0.049034 0.008435 -0.014349 0.008141 2 H -0.058957 -0.006877 0.008959 0.001507 0.000126 0.003693 3 H -0.010080 -0.008604 -0.015916 -0.000269 -0.001892 0.003301 4 H 0.005171 0.002592 0.000490 0.000303 0.000317 0.000603 5 C -0.461644 -0.096390 0.041739 0.010151 -0.075721 -0.046740 6 H -0.139576 -0.002940 0.006699 -0.004908 -0.007150 0.002496 7 C 6.210480 0.372293 -0.121542 -0.120333 0.030086 0.074915 8 H 0.372293 0.557977 -0.089143 -0.026255 0.014831 0.011583 9 C -0.121542 -0.089143 5.790321 0.497315 0.425945 -0.051427 10 H -0.120333 -0.026255 0.497315 0.512127 -0.039356 -0.071572 11 H 0.030086 0.014831 0.425945 -0.039356 0.551410 -0.022963 12 C 0.074915 0.011583 -0.051427 -0.071572 -0.022963 5.852165 13 H -0.022341 -0.004615 0.018342 0.003187 -0.015804 0.292915 14 H -0.009786 -0.000172 -0.068058 0.005229 -0.025634 0.483353 15 H 0.006235 -0.000231 0.006897 -0.013739 0.005904 0.372264 16 O 0.077733 0.004954 -0.039359 -0.005409 0.008319 0.012524 17 O 0.001590 0.004466 -0.016718 -0.001832 -0.001810 0.005275 18 H 0.004172 0.000965 0.002361 -0.000055 -0.000597 -0.002157 19 O -0.315890 -0.086862 0.061163 0.019295 0.008010 0.005762 20 O 0.021278 0.053574 -0.018592 -0.001309 -0.002609 -0.008013 13 14 15 16 17 18 1 C -0.004054 0.004053 -0.003403 0.090578 0.006962 -0.006261 2 H -0.003943 0.002681 -0.010758 0.006107 -0.012722 0.001023 3 H 0.000854 0.000477 0.000970 -0.003769 0.002247 -0.000752 4 H -0.000121 0.000075 0.000269 0.001353 -0.003521 -0.003658 5 C -0.000955 0.006692 -0.012043 -0.277458 -0.172209 -0.012296 6 H 0.002274 0.000157 0.000245 -0.029767 -0.024585 0.024371 7 C -0.022341 -0.009786 0.006235 0.077733 0.001590 0.004172 8 H -0.004615 -0.000172 -0.000231 0.004954 0.004466 0.000965 9 C 0.018342 -0.068058 0.006897 -0.039359 -0.016718 0.002361 10 H 0.003187 0.005229 -0.013739 -0.005409 -0.001832 -0.000055 11 H -0.015804 -0.025634 0.005904 0.008319 -0.001810 -0.000597 12 C 0.292915 0.483353 0.372264 0.012524 0.005275 -0.002157 13 H 0.411452 -0.025521 0.023898 0.018900 0.003250 -0.000017 14 H -0.025521 0.460522 -0.036529 0.001780 -0.000681 -0.000153 15 H 0.023898 -0.036529 0.405768 0.004532 0.000972 -0.000096 16 O 0.018900 0.001780 0.004532 8.798762 -0.242305 0.040186 17 O 0.003250 -0.000681 0.000972 -0.242305 8.584785 0.181151 18 H -0.000017 -0.000153 -0.000096 0.040186 0.181151 0.613608 19 O 0.002936 0.000439 0.001360 0.001711 0.005126 -0.002009 20 O -0.002241 0.000401 -0.001036 -0.001329 0.005079 -0.001187 19 20 1 C 0.008057 0.012294 2 H 0.002654 0.001635 3 H 0.002401 -0.003611 4 H -0.001013 0.007827 5 C 0.118350 -0.129809 6 H 0.008888 -0.030396 7 C -0.315890 0.021278 8 H -0.086862 0.053574 9 C 0.061163 -0.018592 10 H 0.019295 -0.001309 11 H 0.008010 -0.002609 12 C 0.005762 -0.008013 13 H 0.002936 -0.002241 14 H 0.000439 0.000401 15 H 0.001360 -0.001036 16 O 0.001711 -0.001329 17 O 0.005126 0.005079 18 H -0.002009 -0.001187 19 O 8.924086 -0.207458 20 O -0.207458 8.810380 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.011512 0.008037 -0.006646 0.011182 -0.044044 -0.003760 2 H 0.008037 0.022479 0.004914 -0.009223 -0.002739 -0.000805 3 H -0.006646 0.004914 -0.000500 -0.005081 0.016775 0.002695 4 H 0.011182 -0.009223 -0.005081 0.029416 -0.035436 -0.003475 5 C -0.044044 -0.002739 0.016775 -0.035436 0.833880 0.065614 6 H -0.003760 -0.000805 0.002695 -0.003475 0.065614 -0.051734 7 C 0.023045 0.001399 -0.000376 0.004563 -0.069346 -0.016916 8 H 0.003564 -0.001392 -0.003586 0.002787 -0.035779 -0.006919 9 C 0.001279 -0.001198 -0.000775 0.000610 -0.016482 -0.003355 10 H -0.000390 -0.000080 -0.000011 -0.000017 -0.000796 0.000062 11 H 0.000078 -0.000085 -0.000517 0.000346 -0.011310 -0.001392 12 C 0.000461 -0.001637 -0.000118 0.000618 -0.000233 -0.000002 13 H 0.001086 0.001633 0.000950 -0.001007 0.000243 0.000329 14 H -0.000254 -0.000186 -0.000087 0.000060 -0.000116 -0.000078 15 H -0.000204 -0.000239 -0.000076 0.000099 0.000499 0.000073 16 O 0.000776 0.002211 -0.000339 -0.001383 -0.070782 -0.003196 17 O 0.005987 -0.001752 -0.001180 0.005543 -0.022032 -0.002454 18 H -0.001259 -0.000003 0.000134 -0.000596 0.006221 0.000834 19 O -0.001265 0.000187 0.000258 -0.000924 0.016424 0.003724 20 O 0.006154 -0.000167 -0.003474 0.004580 -0.131909 -0.070203 7 8 9 10 11 12 1 C 0.023045 0.003564 0.001279 -0.000390 0.000078 0.000461 2 H 0.001399 -0.001392 -0.001198 -0.000080 -0.000085 -0.001637 3 H -0.000376 -0.003586 -0.000775 -0.000011 -0.000517 -0.000118 4 H 0.004563 0.002787 0.000610 -0.000017 0.000346 0.000618 5 C -0.069346 -0.035779 -0.016482 -0.000796 -0.011310 -0.000233 6 H -0.016916 -0.006919 -0.003355 0.000062 -0.001392 -0.000002 7 C 0.022108 -0.000281 -0.014504 -0.003880 -0.001701 0.005581 8 H -0.000281 0.010589 0.006630 0.001216 0.002941 -0.000122 9 C -0.014504 0.006630 0.015127 0.002877 0.005939 -0.002177 10 H -0.003880 0.001216 0.002877 0.001546 0.000946 -0.000323 11 H -0.001701 0.002941 0.005939 0.000946 0.003220 -0.001493 12 C 0.005581 -0.000122 -0.002177 -0.000323 -0.001493 0.002871 13 H 0.001619 -0.001749 -0.004342 -0.000518 -0.002299 0.000004 14 H 0.001365 0.000188 0.000120 0.000500 -0.000442 -0.001825 15 H -0.000201 0.000196 0.000226 -0.000118 0.000094 0.000627 16 O 0.011764 0.002448 0.002986 0.000144 0.000409 -0.001036 17 O 0.004124 0.001112 0.000493 -0.000008 0.001282 0.000577 18 H -0.000956 -0.000143 -0.000114 0.000006 -0.000125 0.000021 19 O -0.007029 0.000232 0.004389 0.000342 -0.001281 -0.000322 20 O 0.038902 0.012588 0.003491 -0.000200 0.003244 0.000045 13 14 15 16 17 18 1 C 0.001086 -0.000254 -0.000204 0.000776 0.005987 -0.001259 2 H 0.001633 -0.000186 -0.000239 0.002211 -0.001752 -0.000003 3 H 0.000950 -0.000087 -0.000076 -0.000339 -0.001180 0.000134 4 H -0.001007 0.000060 0.000099 -0.001383 0.005543 -0.000596 5 C 0.000243 -0.000116 0.000499 -0.070782 -0.022032 0.006221 6 H 0.000329 -0.000078 0.000073 -0.003196 -0.002454 0.000834 7 C 0.001619 0.001365 -0.000201 0.011764 0.004124 -0.000956 8 H -0.001749 0.000188 0.000196 0.002448 0.001112 -0.000143 9 C -0.004342 0.000120 0.000226 0.002986 0.000493 -0.000114 10 H -0.000518 0.000500 -0.000118 0.000144 -0.000008 0.000006 11 H -0.002299 -0.000442 0.000094 0.000409 0.001282 -0.000125 12 C 0.000004 -0.001825 0.000627 -0.001036 0.000577 0.000021 13 H 0.002819 0.001248 -0.001000 0.002114 -0.001136 0.000155 14 H 0.001248 -0.001424 0.000867 -0.000213 0.000078 -0.000005 15 H -0.001000 0.000867 -0.001668 -0.000112 0.000072 -0.000007 16 O 0.002114 -0.000213 -0.000112 0.150494 -0.012103 0.000347 17 O -0.001136 0.000078 0.000072 -0.012103 0.016016 -0.001671 18 H 0.000155 -0.000005 -0.000007 0.000347 -0.001671 0.002672 19 O 0.000073 -0.000088 -0.000047 -0.005180 -0.001524 0.000545 20 O -0.001109 0.000101 0.000037 0.013174 0.003473 -0.001533 19 20 1 C -0.001265 0.006154 2 H 0.000187 -0.000167 3 H 0.000258 -0.003474 4 H -0.000924 0.004580 5 C 0.016424 -0.131909 6 H 0.003724 -0.070203 7 C -0.007029 0.038902 8 H 0.000232 0.012588 9 C 0.004389 0.003491 10 H 0.000342 -0.000200 11 H -0.001281 0.003244 12 C -0.000322 0.000045 13 H 0.000073 -0.001109 14 H -0.000088 0.000101 15 H -0.000047 0.000037 16 O -0.005180 0.013174 17 O -0.001524 0.003473 18 H 0.000545 -0.001533 19 O 0.064645 -0.036606 20 O -0.036606 0.610204 Mulliken charges and spin densities: 1 2 1 C -1.008859 -0.007687 2 H 0.300871 0.021355 3 H 0.234854 0.002959 4 H 0.259785 0.002661 5 C 0.724242 0.498653 6 H 0.482477 -0.090957 7 C 0.571014 -0.000718 8 H 0.303995 -0.005482 9 C -0.390442 0.001221 10 H 0.227488 0.001298 11 H 0.162937 -0.002147 12 C -0.926117 0.001516 13 H 0.301602 -0.000885 14 H 0.200675 -0.000191 15 H 0.248523 -0.000880 16 O -0.468043 0.092522 17 O -0.324520 -0.005102 18 H 0.161401 0.004522 19 O -0.557005 0.036553 20 O -0.504878 0.450791 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.213349 0.019288 5 C 0.724242 0.498653 7 C 0.875009 -0.006200 9 C -0.000017 0.000372 12 C -0.175317 -0.000441 16 O -0.468043 0.092522 17 O -0.163119 -0.000580 19 O -0.557005 0.036553 20 O -0.022401 0.359833 Electronic spatial extent (au): = 1288.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0773 Y= -2.4927 Z= 0.8310 Tot= 2.6287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9975 YY= -65.3441 ZZ= -51.9534 XY= -1.6113 XZ= 2.3369 YZ= -0.4884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1008 YY= -10.2458 ZZ= 3.1450 XY= -1.6113 XZ= 2.3369 YZ= -0.4884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3809 YYY= -12.6315 ZZZ= -8.5914 XYY= 2.1849 XXY= 4.5484 XXZ= -13.4331 XZZ= -11.1292 YZZ= 1.1924 YYZ= 0.4732 XYZ= 3.3819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.8466 YYYY= -631.7300 ZZZZ= -271.7798 XXXY= 5.9215 XXXZ= 38.6552 YYYX= 12.4176 YYYZ= 0.8629 ZZZX= 22.7380 ZZZY= 7.2996 XXYY= -231.8943 XXZZ= -147.3287 YYZZ= -149.2021 XXYZ= 3.7982 YYXZ= -1.3740 ZZXY= 4.2925 N-N= 5.134222839652D+02 E-N=-2.193650733798D+03 KE= 4.949788201762D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00244 2.73954 0.97754 0.91381 2 H(1) 0.01452 64.91585 23.16359 21.65360 3 H(1) 0.00043 1.93329 0.68984 0.64487 4 H(1) 0.00421 18.79947 6.70812 6.27083 5 C(13) 0.04880 54.86548 19.57737 18.30115 6 H(1) -0.01622 -72.52373 -25.87827 -24.19131 7 C(13) -0.01501 -16.87133 -6.02011 -5.62767 8 H(1) 0.00130 5.79026 2.06611 1.93142 9 C(13) 0.00110 1.23257 0.43981 0.41114 10 H(1) 0.00080 3.59664 1.28337 1.19971 11 H(1) -0.00019 -0.83922 -0.29946 -0.27993 12 C(13) -0.00023 -0.26053 -0.09296 -0.08690 13 H(1) -0.00003 -0.14694 -0.05243 -0.04901 14 H(1) -0.00007 -0.30647 -0.10936 -0.10223 15 H(1) 0.00000 0.00626 0.00223 0.00209 16 O(17) 0.01931 -11.70807 -4.17773 -3.90539 17 O(17) 0.02609 -15.81799 -5.64425 -5.27631 18 H(1) 0.00129 5.75475 2.05344 1.91958 19 O(17) 0.04354 -26.39204 -9.41733 -8.80344 20 O(17) 0.04025 -24.39979 -8.70645 -8.13890 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.015224 0.009746 0.005478 2 Atom -0.004905 0.004584 0.000321 3 Atom -0.007448 -0.004405 0.011853 4 Atom 0.001365 -0.000161 -0.001204 5 Atom 0.073078 0.232962 -0.306040 6 Atom -0.075445 0.172867 -0.097422 7 Atom -0.003278 0.022230 -0.018952 8 Atom 0.005620 -0.002620 -0.003000 9 Atom 0.006147 -0.005321 -0.000827 10 Atom 0.004024 -0.001461 -0.002563 11 Atom 0.002259 -0.002264 0.000005 12 Atom 0.002564 0.000044 -0.002609 13 Atom 0.000815 0.002245 -0.003060 14 Atom 0.001346 -0.000008 -0.001338 15 Atom 0.002437 -0.000503 -0.001934 16 Atom -0.230629 0.519483 -0.288854 17 Atom 0.033623 -0.024721 -0.008902 18 Atom 0.004360 -0.003704 -0.000657 19 Atom 0.073128 -0.081099 0.007970 20 Atom -0.193137 1.182552 -0.989415 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003427 0.001559 -0.026136 2 Atom -0.002943 -0.000686 -0.005379 3 Atom -0.000381 0.000054 -0.003239 4 Atom 0.007125 -0.007224 -0.005663 5 Atom -0.441769 0.007156 -0.012332 6 Atom 0.012844 -0.008982 -0.018323 7 Atom 0.014816 -0.011901 -0.013692 8 Atom 0.000049 0.008236 -0.001332 9 Atom -0.003699 -0.008594 0.001927 10 Atom -0.000844 -0.001591 0.000613 11 Atom -0.001447 -0.004625 0.001965 12 Atom -0.003292 -0.000595 -0.000371 13 Atom -0.004626 -0.000472 0.000552 14 Atom -0.001775 -0.000536 0.000334 15 Atom -0.002368 0.001232 -0.000788 16 Atom -0.184745 0.014401 -0.068086 17 Atom -0.031899 0.002765 -0.001075 18 Atom 0.002279 0.005489 0.001707 19 Atom 0.148624 0.234152 0.091835 20 Atom 1.324680 0.117222 0.199313 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0190 -2.550 -0.910 -0.851 0.3155 0.6586 0.6831 1 C(13) Bbb -0.0151 -2.025 -0.723 -0.676 0.9462 -0.1635 -0.2794 Bcc 0.0341 4.575 1.633 1.526 -0.0724 0.7345 -0.6748 Baa -0.0067 -3.557 -1.269 -1.187 0.8268 0.4036 0.3918 2 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 -0.5407 0.3783 0.7513 Bcc 0.0086 4.567 1.630 1.523 -0.1550 0.8331 -0.5310 Baa -0.0075 -4.003 -1.428 -1.335 0.9893 0.1440 0.0214 3 H(1) Bbb -0.0050 -2.653 -0.947 -0.885 -0.1454 0.9714 0.1875 Bcc 0.0125 6.656 2.375 2.220 0.0063 -0.1886 0.9820 Baa -0.0073 -3.891 -1.389 -1.298 0.7045 -0.1535 0.6929 4 H(1) Bbb -0.0062 -3.303 -1.179 -1.102 -0.3031 0.8177 0.4894 Bcc 0.0135 7.195 2.567 2.400 0.6417 0.5548 -0.5295 Baa -0.3068 -41.169 -14.690 -13.732 0.1567 0.1506 0.9761 5 C(13) Bbb -0.2954 -39.638 -14.144 -13.222 0.7514 0.6232 -0.2168 Bcc 0.6022 80.807 28.834 26.954 -0.6410 0.7674 -0.0155 Baa -0.1013 -54.030 -19.279 -18.022 0.3063 0.0492 0.9507 6 H(1) Bbb -0.0736 -39.248 -14.005 -13.092 0.9504 -0.0720 -0.3025 Bcc 0.1748 93.278 33.284 31.114 0.0536 0.9962 -0.0688 Baa -0.0261 -3.500 -1.249 -1.167 0.3848 0.1405 0.9122 7 C(13) Bbb -0.0087 -1.161 -0.414 -0.387 0.8177 -0.5104 -0.2663 Bcc 0.0347 4.661 1.663 1.555 0.4282 0.8484 -0.3113 Baa -0.0082 -4.390 -1.567 -1.464 -0.5009 0.2041 0.8411 8 H(1) Bbb -0.0024 -1.285 -0.459 -0.429 0.1474 0.9777 -0.1495 Bcc 0.0106 5.675 2.025 1.893 0.8528 -0.0491 0.5199 Baa -0.0069 -0.930 -0.332 -0.310 0.5611 0.5534 0.6155 9 C(13) Bbb -0.0060 -0.799 -0.285 -0.266 -0.1622 0.8027 -0.5739 Bcc 0.0129 1.728 0.617 0.576 0.8117 -0.2222 -0.5402 Baa -0.0030 -1.623 -0.579 -0.541 0.1806 -0.2704 0.9457 10 H(1) Bbb -0.0015 -0.800 -0.286 -0.267 0.2117 0.9496 0.2311 Bcc 0.0045 2.424 0.865 0.808 0.9605 -0.1585 -0.2287 Baa -0.0040 -2.130 -0.760 -0.710 0.4453 -0.4840 0.7533 11 H(1) Bbb -0.0025 -1.351 -0.482 -0.451 0.4906 0.8357 0.2469 Bcc 0.0065 3.481 1.242 1.161 0.7490 -0.2596 -0.6096 Baa -0.0031 -0.415 -0.148 -0.138 0.3596 0.4725 0.8046 12 C(13) Bbb -0.0017 -0.234 -0.084 -0.078 0.4355 0.6776 -0.5926 Bcc 0.0048 0.649 0.232 0.217 0.8252 -0.5636 -0.0379 Baa -0.0032 -1.681 -0.600 -0.561 0.7569 0.6525 -0.0354 13 H(1) Bbb -0.0031 -1.663 -0.593 -0.555 0.0775 -0.0358 0.9964 Bcc 0.0063 3.344 1.193 1.115 -0.6489 0.7569 0.0776 Baa -0.0014 -0.769 -0.274 -0.256 0.2028 0.0229 0.9789 14 H(1) Bbb -0.0012 -0.655 -0.234 -0.218 0.5441 0.8286 -0.1321 Bcc 0.0027 1.423 0.508 0.475 0.8141 -0.5594 -0.1556 Baa -0.0023 -1.229 -0.438 -0.410 -0.1146 0.2681 0.9565 15 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.5180 0.8378 -0.1727 Bcc 0.0041 2.191 0.782 0.731 0.8477 -0.4757 0.2349 Baa -0.2946 21.317 7.606 7.111 0.0474 0.0939 0.9945 16 O(17) Bbb -0.2736 19.795 7.063 6.603 0.9730 0.2209 -0.0672 Bcc 0.5682 -41.112 -14.670 -13.713 -0.2260 0.9708 -0.0809 Baa -0.0388 2.806 1.001 0.936 0.4033 0.9150 -0.0044 17 O(17) Bbb -0.0091 0.655 0.234 0.219 -0.0460 0.0251 0.9986 Bcc 0.0478 -3.461 -1.235 -1.155 0.9139 -0.4026 0.0522 Baa -0.0045 -2.396 -0.855 -0.799 0.1360 0.8180 -0.5589 18 H(1) Bbb -0.0041 -2.163 -0.772 -0.722 -0.5595 0.5290 0.6381 Bcc 0.0085 4.560 1.627 1.521 0.8176 0.2259 0.5296 Baa -0.2081 15.055 5.372 5.022 0.7022 -0.3920 -0.5944 19 O(17) Bbb -0.1386 10.030 3.579 3.346 0.0100 0.8401 -0.5423 Bcc 0.3467 -25.085 -8.951 -8.368 0.7120 0.3748 0.5938 Baa -1.0083 72.961 26.034 24.337 0.2199 -0.2195 0.9505 20 O(17) Bbb -0.9969 72.133 25.739 24.061 0.8269 -0.4751 -0.3010 Bcc 2.0052 -145.093 -51.773 -48.398 0.5176 0.8522 0.0770 --------------------------------------------------------------------------------- 1\1\GINC-NODE218\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-0.9754338109,-0.7558082407,1.6026991438\H,-0.4100560223 ,-1.686255614,1.699285332\H,-0.7457797954,-0.1209499245,2.4563962792\H ,-2.0348751555,-0.996820731,1.6163940125\C,-0.5995751745,-0.042798452, 0.3382152262\H,-1.0737509949,1.1829366186,0.3315302648\C,0.811406297,0 .571043737,0.2103215387\H,1.1422349599,0.7799057459,1.2343261441\C,1.8 633750626,-0.2192517818,-0.5430846251\H,2.7582397826,0.4025073338,-0.5 965768123\H,1.5229137569,-0.3818861402,-1.564899286\C,2.1898905835,-1. 5490411193,0.1258435274\H,1.3355883376,-2.2253344174,0.0993300743\H,3. 0147456061,-2.0409682782,-0.3869604649\H,2.4822624275,-1.4096707898,1. 1680319677\O,-0.8967378811,-0.6792782851,-0.8477119978\O,-2.2395380332 ,-1.1481934435,-0.8386408984\H,-2.6435321407,-0.5418063601,-1.46937498 04\O,0.5832315412,1.7921261754,-0.4716707799\O,-0.5443153463,2.3228559 671,0.1523043341\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8110238\S 2=0.759784\S2-1=0.\S2A=0.750047\RMSD=3.930e-09\RMSF=1.678e-06\Dipole=- 0.0348996,-0.9705582,0.3555022\Quadrupole=5.2365049,-7.629595,2.393090 1,-1.1488205,1.8061381,-0.0814328\PG=C01 [X(C5H11O4)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 6 days 16 hours 11 minutes 8.4 seconds. File lengths (MBytes): RWF= 1343 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 10:24:58 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-14-ts093.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.9754338109,-0.7558082407,1.6026991438 H,0,-0.4100560223,-1.686255614,1.699285332 H,0,-0.7457797954,-0.1209499245,2.4563962792 H,0,-2.0348751555,-0.996820731,1.6163940125 C,0,-0.5995751745,-0.042798452,0.3382152262 H,0,-1.0737509949,1.1829366186,0.3315302648 C,0,0.811406297,0.571043737,0.2103215387 H,0,1.1422349599,0.7799057459,1.2343261441 C,0,1.8633750626,-0.2192517818,-0.5430846251 H,0,2.7582397826,0.4025073338,-0.5965768123 H,0,1.5229137569,-0.3818861402,-1.564899286 C,0,2.1898905835,-1.5490411193,0.1258435274 H,0,1.3355883376,-2.2253344174,0.0993300743 H,0,3.0147456061,-2.0409682782,-0.3869604649 H,0,2.4822624275,-1.4096707898,1.1680319677 O,0,-0.8967378811,-0.6792782851,-0.8477119978 O,0,-2.2395380332,-1.1481934435,-0.8386408984 H,0,-2.6435321407,-0.5418063601,-1.4693749804 O,0,0.5832315412,1.7921261754,-0.4716707799 O,0,-0.5443153463,2.3228559671,0.1523043341 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4995 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3143 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.544 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3783 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2696 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5162 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4171 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5239 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0914 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4223 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9637 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3937 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5471 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3249 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4645 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9792 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.3405 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1298 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9354 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.2051 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 116.8676 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.6217 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.3958 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.0188 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.4441 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 105.9121 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 117.9029 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 103.6085 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 110.7384 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.5102 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 108.7664 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.2421 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.0931 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.6668 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.186 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.0647 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.3927 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.2741 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.478 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.4158 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.5793 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.2073 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.7294 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 110.5047 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 100.6114 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.0596 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.3633 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -168.0427 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -68.6643 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 64.2153 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -48.6496 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 50.7288 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -176.3916 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 71.6927 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 171.0712 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -56.0493 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 126.6506 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 6.1873 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -102.1651 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -25.8793 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 98.7046 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -141.114 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 86.8569 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -148.5592 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -28.3779 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -162.4549 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -37.871 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 82.3104 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 48.1851 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) -79.8186 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -174.0847 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 19.0476 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 175.5515 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) 59.7779 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -63.1895 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -62.2927 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -178.0663 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 58.9663 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) 58.0927 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -57.6809 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 179.3517 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 43.6516 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -68.9946 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 169.864 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 66.1166 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -174.4519 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -54.7397 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -174.2456 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -54.8142 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 64.8981 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -56.1215 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 63.3099 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) -176.9778 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 108.9151 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -35.4651 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 -0.975434 -0.755808 1.602699 2 1 0 -0.410056 -1.686256 1.699285 3 1 0 -0.745780 -0.120950 2.456396 4 1 0 -2.034875 -0.996821 1.616394 5 6 0 -0.599575 -0.042798 0.338215 6 1 0 -1.073751 1.182937 0.331530 7 6 0 0.811406 0.571044 0.210322 8 1 0 1.142235 0.779906 1.234326 9 6 0 1.863375 -0.219252 -0.543085 10 1 0 2.758240 0.402507 -0.596577 11 1 0 1.522914 -0.381886 -1.564899 12 6 0 2.189891 -1.549041 0.125844 13 1 0 1.335588 -2.225334 0.099330 14 1 0 3.014746 -2.040968 -0.386960 15 1 0 2.482262 -1.409671 1.168032 16 8 0 -0.896738 -0.679278 -0.847712 17 8 0 -2.239538 -1.148193 -0.838641 18 1 0 -2.643532 -0.541806 -1.469375 19 8 0 0.583232 1.792126 -0.471671 20 8 0 -0.544315 2.322856 0.152304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093029 0.000000 3 H 1.088386 1.770906 0.000000 4 H 1.086596 1.766983 1.770458 0.000000 5 C 1.499524 2.142284 2.124659 2.145690 0.000000 6 H 2.320403 3.247077 2.514506 2.706654 1.314273 7 C 2.625271 2.967218 2.819315 3.540700 1.544030 8 H 2.641711 2.950889 2.422725 3.660159 2.124561 9 C 3.598766 3.514088 3.976712 4.523750 2.621822 10 H 4.485402 4.435314 4.676837 5.461622 3.513838 11 H 4.051572 4.011565 4.624487 4.812134 2.870851 12 C 3.581843 3.042083 4.011120 4.513904 3.177261 13 H 3.124172 2.428526 3.783687 3.894965 2.926668 14 H 4.640249 4.025855 5.090452 5.531938 4.193075 15 H 3.545721 2.953682 3.706877 4.558070 3.471982 16 O 2.452869 2.781737 3.354348 2.732766 1.378345 17 O 2.777061 3.174521 3.760826 2.468197 2.301384 18 H 3.502283 4.042102 4.380669 3.177967 2.773833 19 O 3.636539 4.218864 3.741618 4.358064 2.328496 20 O 3.430405 4.299320 3.364761 3.922446 2.373592 6 7 8 9 10 6 H 0.000000 7 C 1.985679 0.000000 8 H 2.426534 1.096201 0.000000 9 C 3.370132 1.516188 2.162764 0.000000 10 H 4.019279 2.114155 2.471054 1.090976 0.000000 11 H 3.576001 2.136756 3.054560 1.089252 1.754694 12 C 4.261146 2.530240 2.783938 1.523948 2.157186 13 H 4.180328 2.847247 3.218240 2.171549 3.068188 14 H 5.256006 3.469014 3.753957 2.160713 2.465828 15 H 4.479574 2.762644 2.567940 2.174405 2.544405 16 O 2.211287 2.366537 3.259066 2.814719 3.819973 17 O 2.857014 3.655730 4.410345 4.217130 5.238421 18 H 2.946559 3.999552 4.836213 4.612404 5.552715 19 O 1.939545 1.417117 2.060947 2.385269 2.584048 20 O 1.269583 2.215896 2.529015 3.569713 3.892998 11 12 13 14 15 11 H 0.000000 12 C 2.160028 0.000000 13 H 2.490593 1.089912 0.000000 14 H 2.523025 1.088736 1.757851 0.000000 15 H 3.073370 1.091358 1.767001 1.760703 0.000000 16 O 2.541164 3.351354 2.875841 4.167277 4.001792 17 O 3.907777 4.550906 3.849877 5.348697 5.137169 18 H 4.170608 5.188566 4.596575 5.952748 5.829483 19 O 2.608540 3.755233 4.126993 4.540050 4.067732 20 O 3.812854 4.740060 4.921675 5.656915 4.911581 16 17 18 19 20 16 O 0.000000 17 O 1.422349 0.000000 18 H 1.859208 0.963713 0.000000 19 O 2.905091 4.092453 4.105443 0.000000 20 O 3.183873 3.987974 3.904209 1.393693 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 -0.960326 -0.794283 1.605709 2 1 0 -0.393579 -1.726822 1.668009 3 1 0 -0.720827 -0.184868 2.475099 4 1 0 -2.019462 -1.036274 1.624702 5 6 0 -0.599581 -0.043854 0.358595 6 1 0 -1.074160 1.181236 0.393836 7 6 0 0.809619 0.574414 0.232386 8 1 0 1.152414 0.753035 1.258175 9 6 0 1.852880 -0.192522 -0.556437 10 1 0 2.746872 0.431123 -0.601981 11 1 0 1.500466 -0.325007 -1.578553 12 6 0 2.187632 -1.541351 0.068878 13 1 0 1.333275 -2.217108 0.032364 14 1 0 3.006539 -2.017329 -0.467948 15 1 0 2.492207 -1.432755 1.111233 16 8 0 -0.910492 -0.645082 -0.842110 17 8 0 -2.252956 -1.114920 -0.831167 18 1 0 -2.664521 -0.490358 -1.438849 19 8 0 0.573079 1.815034 -0.410366 20 8 0 -0.547202 2.326307 0.242283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585601 1.4370196 1.0282973 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 513.4345050666 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 = 513.4222839652 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811023770 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.87307046D+02 **** Warning!!: The largest beta MO coefficient is 0.86544834D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.63D+01 3.15D+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= 1.52D+01 4.15D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D+00 1.21D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-02 1.51D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.16D-04 1.32D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.81D-06 2.23D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.10D-08 2.25D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 7.73D-10 1.86D-06. 10 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 7.60D-12 1.94D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.28D-14 2.42D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.20D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 89.98 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 -- -19.35404 -19.33594 -19.31620 -19.30536 -10.37540 Alpha occ. eigenvalues -- -10.35831 -10.29765 -10.29554 -10.28628 -1.27566 Alpha occ. eigenvalues -- -1.24558 -1.05911 -0.98367 -0.89752 -0.86927 Alpha occ. eigenvalues -- -0.79532 -0.73459 -0.68927 -0.64583 -0.63524 Alpha occ. eigenvalues -- -0.59817 -0.59428 -0.55086 -0.54422 -0.53226 Alpha occ. eigenvalues -- -0.51786 -0.50365 -0.48935 -0.47757 -0.46338 Alpha occ. eigenvalues -- -0.45839 -0.43370 -0.42082 -0.41704 -0.40328 Alpha occ. eigenvalues -- -0.33903 -0.31322 Alpha virt. eigenvalues -- 0.02777 0.03220 0.03692 0.04210 0.05201 Alpha virt. eigenvalues -- 0.05626 0.05719 0.06325 0.06737 0.07487 Alpha virt. eigenvalues -- 0.08286 0.08513 0.09844 0.10975 0.11363 Alpha virt. eigenvalues -- 0.11665 0.11878 0.12066 0.12261 0.13021 Alpha virt. eigenvalues -- 0.13410 0.13749 0.14494 0.14986 0.15178 Alpha virt. eigenvalues -- 0.15520 0.16063 0.16140 0.17047 0.17581 Alpha virt. eigenvalues -- 0.18257 0.18673 0.18763 0.19777 0.20205 Alpha virt. eigenvalues -- 0.20644 0.21009 0.21443 0.22481 0.23338 Alpha virt. eigenvalues -- 0.24168 0.24836 0.25157 0.25600 0.25928 Alpha virt. eigenvalues -- 0.26794 0.27080 0.27387 0.27850 0.28295 Alpha virt. eigenvalues -- 0.28468 0.28934 0.29250 0.29566 0.30677 Alpha virt. eigenvalues -- 0.31218 0.31856 0.32494 0.32944 0.33351 Alpha virt. eigenvalues -- 0.33515 0.34368 0.34795 0.35061 0.35513 Alpha virt. eigenvalues -- 0.35686 0.36595 0.37556 0.37613 0.38174 Alpha virt. eigenvalues -- 0.38389 0.39104 0.39378 0.39418 0.39837 Alpha virt. eigenvalues -- 0.41036 0.41178 0.41650 0.42413 0.42733 Alpha virt. eigenvalues -- 0.43154 0.43735 0.44193 0.44431 0.45027 Alpha virt. eigenvalues -- 0.45285 0.45786 0.46486 0.47178 0.47445 Alpha virt. eigenvalues -- 0.48349 0.49099 0.49613 0.49985 0.50211 Alpha virt. eigenvalues -- 0.50403 0.51495 0.52324 0.52614 0.53528 Alpha virt. eigenvalues -- 0.54244 0.54670 0.55152 0.55319 0.55536 Alpha virt. eigenvalues -- 0.55796 0.57525 0.57977 0.58314 0.58742 Alpha virt. eigenvalues -- 0.59212 0.60382 0.60936 0.61094 0.61854 Alpha virt. eigenvalues -- 0.62770 0.63010 0.64551 0.65115 0.65539 Alpha virt. eigenvalues -- 0.66194 0.67096 0.67425 0.68450 0.69731 Alpha virt. eigenvalues -- 0.70145 0.70472 0.71669 0.73139 0.73612 Alpha virt. eigenvalues -- 0.74007 0.74283 0.75300 0.75940 0.76768 Alpha virt. eigenvalues -- 0.77390 0.77615 0.78649 0.79807 0.80240 Alpha virt. eigenvalues -- 0.80923 0.81631 0.81966 0.82216 0.83597 Alpha virt. eigenvalues -- 0.83978 0.84657 0.84962 0.85829 0.86374 Alpha virt. eigenvalues -- 0.87062 0.87744 0.88454 0.89578 0.90081 Alpha virt. eigenvalues -- 0.90202 0.90830 0.91143 0.91766 0.92451 Alpha virt. eigenvalues -- 0.92561 0.94025 0.94808 0.95160 0.95588 Alpha virt. eigenvalues -- 0.96517 0.97102 0.98098 0.98114 0.98942 Alpha virt. eigenvalues -- 0.99100 1.00077 1.00534 1.00913 1.02191 Alpha virt. eigenvalues -- 1.02726 1.03561 1.03641 1.04119 1.05014 Alpha virt. eigenvalues -- 1.06432 1.06692 1.07295 1.07778 1.08703 Alpha virt. eigenvalues -- 1.08979 1.10254 1.10748 1.11498 1.12224 Alpha virt. eigenvalues -- 1.13195 1.14142 1.14557 1.14915 1.15401 Alpha virt. eigenvalues -- 1.16500 1.16729 1.17254 1.17658 1.18435 Alpha virt. eigenvalues -- 1.19930 1.20465 1.21326 1.21807 1.22015 Alpha virt. eigenvalues -- 1.22819 1.23582 1.24315 1.25702 1.26355 Alpha virt. eigenvalues -- 1.27524 1.28463 1.29259 1.30657 1.31709 Alpha virt. eigenvalues -- 1.31977 1.32833 1.33563 1.34689 1.34926 Alpha virt. eigenvalues -- 1.36197 1.36660 1.37135 1.37857 1.39924 Alpha virt. eigenvalues -- 1.41086 1.41835 1.42493 1.43434 1.43549 Alpha virt. eigenvalues -- 1.44315 1.45320 1.46166 1.46621 1.46740 Alpha virt. eigenvalues -- 1.48085 1.48506 1.49219 1.49642 1.50559 Alpha virt. eigenvalues -- 1.52207 1.53194 1.53491 1.53714 1.54078 Alpha virt. eigenvalues -- 1.54717 1.55446 1.56753 1.57246 1.57449 Alpha virt. eigenvalues -- 1.57956 1.59748 1.60220 1.61438 1.61924 Alpha virt. eigenvalues -- 1.62594 1.63137 1.63810 1.64305 1.64741 Alpha virt. eigenvalues -- 1.65821 1.67301 1.67556 1.68364 1.69109 Alpha virt. eigenvalues -- 1.69739 1.70533 1.71019 1.72275 1.72695 Alpha virt. eigenvalues -- 1.73544 1.74167 1.75102 1.76397 1.77706 Alpha virt. eigenvalues -- 1.78272 1.78407 1.80033 1.80299 1.81884 Alpha virt. eigenvalues -- 1.82631 1.83830 1.85289 1.85345 1.86573 Alpha virt. eigenvalues -- 1.87102 1.87819 1.88886 1.89655 1.90519 Alpha virt. eigenvalues -- 1.91729 1.92572 1.93596 1.94004 1.95806 Alpha virt. eigenvalues -- 1.96369 1.97175 2.00271 2.00364 2.01522 Alpha virt. eigenvalues -- 2.03564 2.04038 2.04652 2.05553 2.06314 Alpha virt. eigenvalues -- 2.06720 2.09262 2.10159 2.12055 2.12765 Alpha virt. eigenvalues -- 2.13089 2.14197 2.15174 2.15587 2.16147 Alpha virt. eigenvalues -- 2.17461 2.18462 2.19597 2.20354 2.22402 Alpha virt. eigenvalues -- 2.23329 2.24007 2.24217 2.25536 2.27540 Alpha virt. eigenvalues -- 2.27990 2.30350 2.31767 2.31846 2.32999 Alpha virt. eigenvalues -- 2.34795 2.35507 2.35672 2.37045 2.37702 Alpha virt. eigenvalues -- 2.38989 2.40448 2.43173 2.44141 2.45093 Alpha virt. eigenvalues -- 2.45781 2.48305 2.50089 2.51126 2.52315 Alpha virt. eigenvalues -- 2.55202 2.55551 2.56839 2.58204 2.58789 Alpha virt. eigenvalues -- 2.59920 2.62727 2.63789 2.65063 2.67953 Alpha virt. eigenvalues -- 2.70133 2.71037 2.71515 2.74574 2.75581 Alpha virt. eigenvalues -- 2.78594 2.79660 2.80833 2.82643 2.85025 Alpha virt. eigenvalues -- 2.86588 2.88440 2.89632 2.90930 2.92643 Alpha virt. eigenvalues -- 2.95344 2.97587 2.98686 3.01137 3.02586 Alpha virt. eigenvalues -- 3.04024 3.07835 3.08582 3.11389 3.13134 Alpha virt. eigenvalues -- 3.15057 3.17082 3.19548 3.19936 3.22487 Alpha virt. eigenvalues -- 3.24217 3.25709 3.25843 3.27721 3.30351 Alpha virt. eigenvalues -- 3.32422 3.33374 3.34267 3.34625 3.37035 Alpha virt. eigenvalues -- 3.38056 3.39076 3.40681 3.41414 3.43069 Alpha virt. eigenvalues -- 3.44254 3.45333 3.47068 3.48913 3.49121 Alpha virt. eigenvalues -- 3.50878 3.51408 3.52358 3.54236 3.55766 Alpha virt. eigenvalues -- 3.57669 3.58735 3.59753 3.60610 3.61780 Alpha virt. eigenvalues -- 3.63184 3.65314 3.66699 3.67997 3.68515 Alpha virt. eigenvalues -- 3.70711 3.71359 3.72275 3.74348 3.75095 Alpha virt. eigenvalues -- 3.75259 3.77170 3.78106 3.79270 3.79528 Alpha virt. eigenvalues -- 3.81575 3.83432 3.85192 3.86547 3.87030 Alpha virt. eigenvalues -- 3.87844 3.88419 3.90608 3.93327 3.94378 Alpha virt. eigenvalues -- 3.94948 3.95834 3.96809 3.99341 4.00148 Alpha virt. eigenvalues -- 4.02658 4.03666 4.04728 4.05272 4.06893 Alpha virt. eigenvalues -- 4.07737 4.08766 4.09245 4.11308 4.11531 Alpha virt. eigenvalues -- 4.14212 4.14663 4.15837 4.16752 4.18131 Alpha virt. eigenvalues -- 4.19992 4.20869 4.24711 4.26570 4.28176 Alpha virt. eigenvalues -- 4.29402 4.30588 4.31680 4.32842 4.34753 Alpha virt. eigenvalues -- 4.37090 4.37503 4.38608 4.39056 4.41498 Alpha virt. eigenvalues -- 4.43662 4.44213 4.46836 4.47598 4.48270 Alpha virt. eigenvalues -- 4.49794 4.52254 4.54336 4.55362 4.56505 Alpha virt. eigenvalues -- 4.58415 4.60162 4.60364 4.63596 4.64289 Alpha virt. eigenvalues -- 4.65601 4.66610 4.68408 4.69967 4.71127 Alpha virt. eigenvalues -- 4.71882 4.73033 4.74599 4.78311 4.79526 Alpha virt. eigenvalues -- 4.79910 4.82272 4.85050 4.86118 4.87164 Alpha virt. eigenvalues -- 4.89709 4.91145 4.93963 4.95939 4.96625 Alpha virt. eigenvalues -- 4.97913 5.00573 5.00999 5.02424 5.04398 Alpha virt. eigenvalues -- 5.06359 5.08620 5.09027 5.10506 5.10903 Alpha virt. eigenvalues -- 5.13799 5.14571 5.15213 5.16708 5.19019 Alpha virt. eigenvalues -- 5.19806 5.21894 5.22977 5.25762 5.27882 Alpha virt. eigenvalues -- 5.28926 5.31343 5.33124 5.34022 5.37032 Alpha virt. eigenvalues -- 5.40342 5.41384 5.42774 5.43726 5.46497 Alpha virt. eigenvalues -- 5.48091 5.51201 5.53577 5.55125 5.60601 Alpha virt. eigenvalues -- 5.61970 5.64909 5.68338 5.71113 5.72065 Alpha virt. eigenvalues -- 5.76547 5.80959 5.84617 5.89135 5.90252 Alpha virt. eigenvalues -- 5.92279 5.93733 5.96012 5.97835 6.01981 Alpha virt. eigenvalues -- 6.03328 6.04455 6.07741 6.12001 6.14729 Alpha virt. eigenvalues -- 6.16091 6.22312 6.24303 6.27737 6.29428 Alpha virt. eigenvalues -- 6.35883 6.40246 6.45130 6.46655 6.49593 Alpha virt. eigenvalues -- 6.50627 6.56000 6.58496 6.58998 6.60847 Alpha virt. eigenvalues -- 6.63269 6.64247 6.67033 6.67828 6.69911 Alpha virt. eigenvalues -- 6.72827 6.75592 6.77408 6.79797 6.80749 Alpha virt. eigenvalues -- 6.88784 6.90925 6.92605 6.93695 6.97928 Alpha virt. eigenvalues -- 7.00022 7.00463 7.02271 7.05577 7.06962 Alpha virt. eigenvalues -- 7.11844 7.13194 7.15228 7.20306 7.21675 Alpha virt. eigenvalues -- 7.27415 7.32323 7.34652 7.38530 7.43807 Alpha virt. eigenvalues -- 7.48761 7.56859 7.63856 7.67224 7.72198 Alpha virt. eigenvalues -- 7.80969 7.93708 8.00897 8.23357 8.37766 Alpha virt. eigenvalues -- 8.41717 14.10824 15.17171 15.41093 15.81576 Alpha virt. eigenvalues -- 17.10506 17.36521 18.16435 18.75226 19.23107 Beta occ. eigenvalues -- -19.35114 -19.33579 -19.31472 -19.29371 -10.36912 Beta occ. eigenvalues -- -10.35842 -10.29762 -10.29548 -10.28628 -1.27073 Beta occ. eigenvalues -- -1.23265 -1.05376 -0.96522 -0.89015 -0.86374 Beta occ. eigenvalues -- -0.79030 -0.72942 -0.68536 -0.63226 -0.62195 Beta occ. eigenvalues -- -0.59174 -0.58606 -0.54720 -0.53537 -0.52873 Beta occ. eigenvalues -- -0.51163 -0.49812 -0.48454 -0.46528 -0.45915 Beta occ. eigenvalues -- -0.44574 -0.42305 -0.41418 -0.41024 -0.38709 Beta occ. eigenvalues -- -0.32041 Beta virt. eigenvalues -- -0.05423 0.02861 0.03266 0.03753 0.04277 Beta virt. eigenvalues -- 0.05242 0.05670 0.05784 0.06413 0.06802 Beta virt. eigenvalues -- 0.07568 0.08491 0.08636 0.09947 0.11056 Beta virt. eigenvalues -- 0.11433 0.11731 0.11948 0.12147 0.12317 Beta virt. eigenvalues -- 0.13157 0.13578 0.13824 0.14675 0.15042 Beta virt. eigenvalues -- 0.15341 0.15584 0.16147 0.16226 0.17146 Beta virt. eigenvalues -- 0.17652 0.18306 0.18754 0.18860 0.19931 Beta virt. eigenvalues -- 0.20574 0.20800 0.21253 0.21539 0.22685 Beta virt. eigenvalues -- 0.23581 0.24402 0.25011 0.25476 0.25660 Beta virt. eigenvalues -- 0.26032 0.26941 0.27217 0.27554 0.28002 Beta virt. eigenvalues -- 0.28540 0.28803 0.29113 0.29420 0.29838 Beta virt. eigenvalues -- 0.30822 0.31303 0.32021 0.32560 0.32997 Beta virt. eigenvalues -- 0.33403 0.33645 0.34580 0.34881 0.35278 Beta virt. eigenvalues -- 0.35588 0.36050 0.36648 0.37631 0.37698 Beta virt. eigenvalues -- 0.38476 0.38603 0.39167 0.39415 0.39459 Beta virt. eigenvalues -- 0.40056 0.41138 0.41244 0.41779 0.42533 Beta virt. eigenvalues -- 0.42796 0.43263 0.43898 0.44316 0.44602 Beta virt. eigenvalues -- 0.45159 0.45383 0.45876 0.46602 0.47389 Beta virt. eigenvalues -- 0.47519 0.48410 0.49222 0.49763 0.50016 Beta virt. eigenvalues -- 0.50356 0.50520 0.51582 0.52521 0.52764 Beta virt. eigenvalues -- 0.53553 0.54323 0.54742 0.55251 0.55397 Beta virt. eigenvalues -- 0.55604 0.55926 0.57703 0.58001 0.58440 Beta virt. eigenvalues -- 0.58844 0.59400 0.60455 0.61093 0.61145 Beta virt. eigenvalues -- 0.61942 0.62910 0.63114 0.64699 0.65187 Beta virt. eigenvalues -- 0.65619 0.66282 0.67195 0.67476 0.68671 Beta virt. eigenvalues -- 0.69792 0.70232 0.70547 0.71819 0.73213 Beta virt. eigenvalues -- 0.73782 0.74043 0.74355 0.75375 0.76007 Beta virt. eigenvalues -- 0.76890 0.77450 0.77769 0.78799 0.79894 Beta virt. eigenvalues -- 0.80289 0.80968 0.81682 0.82082 0.82315 Beta virt. eigenvalues -- 0.83677 0.84064 0.84702 0.85091 0.85890 Beta virt. eigenvalues -- 0.86436 0.87154 0.87786 0.88513 0.89631 Beta virt. eigenvalues -- 0.90139 0.90314 0.90979 0.91294 0.91891 Beta virt. eigenvalues -- 0.92519 0.92612 0.94117 0.95005 0.95200 Beta virt. eigenvalues -- 0.95663 0.96609 0.97168 0.98198 0.98377 Beta virt. eigenvalues -- 0.99069 0.99182 1.00274 1.00742 1.00994 Beta virt. eigenvalues -- 1.02270 1.02779 1.03647 1.03694 1.04210 Beta virt. eigenvalues -- 1.05065 1.06492 1.06856 1.07376 1.07821 Beta virt. eigenvalues -- 1.08910 1.09102 1.10337 1.10931 1.11566 Beta virt. eigenvalues -- 1.12314 1.13274 1.14207 1.14645 1.14968 Beta virt. eigenvalues -- 1.15444 1.16570 1.16820 1.17338 1.17721 Beta virt. eigenvalues -- 1.18586 1.20002 1.20520 1.21413 1.21867 Beta virt. eigenvalues -- 1.22085 1.22881 1.23698 1.24411 1.25848 Beta virt. eigenvalues -- 1.26409 1.27588 1.28535 1.29305 1.30741 Beta virt. eigenvalues -- 1.31794 1.32047 1.33012 1.33612 1.34906 Beta virt. eigenvalues -- 1.34950 1.36233 1.36779 1.37189 1.37915 Beta virt. eigenvalues -- 1.40023 1.41198 1.41959 1.42602 1.43569 Beta virt. eigenvalues -- 1.43620 1.44431 1.45430 1.46297 1.46705 Beta virt. eigenvalues -- 1.46871 1.48173 1.48582 1.49334 1.49745 Beta virt. eigenvalues -- 1.50676 1.52295 1.53289 1.53719 1.53853 Beta virt. eigenvalues -- 1.54163 1.54818 1.55597 1.56810 1.57403 Beta virt. eigenvalues -- 1.57535 1.58027 1.59806 1.60317 1.61533 Beta virt. eigenvalues -- 1.62038 1.62688 1.63317 1.63890 1.64458 Beta virt. eigenvalues -- 1.64892 1.65939 1.67444 1.67679 1.68538 Beta virt. eigenvalues -- 1.69207 1.69875 1.70750 1.71116 1.72408 Beta virt. eigenvalues -- 1.72862 1.73618 1.74258 1.75224 1.76578 Beta virt. eigenvalues -- 1.77785 1.78449 1.78599 1.80212 1.80524 Beta virt. eigenvalues -- 1.82052 1.82773 1.83960 1.85439 1.85575 Beta virt. eigenvalues -- 1.86690 1.87238 1.88020 1.89075 1.89798 Beta virt. eigenvalues -- 1.90607 1.91904 1.92843 1.93731 1.94158 Beta virt. eigenvalues -- 1.95920 1.96496 1.97313 2.00441 2.00586 Beta virt. eigenvalues -- 2.01824 2.03824 2.04125 2.05009 2.05824 Beta virt. eigenvalues -- 2.06537 2.06902 2.09533 2.10271 2.12172 Beta virt. eigenvalues -- 2.12856 2.13230 2.14394 2.15340 2.15761 Beta virt. eigenvalues -- 2.16266 2.17658 2.18697 2.19701 2.20535 Beta virt. eigenvalues -- 2.22585 2.23505 2.24234 2.24348 2.25760 Beta virt. eigenvalues -- 2.27686 2.28345 2.30549 2.31965 2.32071 Beta virt. eigenvalues -- 2.33221 2.35106 2.35701 2.36087 2.37305 Beta virt. eigenvalues -- 2.37857 2.39167 2.40787 2.43575 2.44310 Beta virt. eigenvalues -- 2.45332 2.46012 2.48443 2.50321 2.51544 Beta virt. eigenvalues -- 2.52643 2.55481 2.55794 2.57163 2.58496 Beta virt. eigenvalues -- 2.59002 2.60242 2.62921 2.64035 2.65411 Beta virt. eigenvalues -- 2.68193 2.70405 2.71258 2.71737 2.74835 Beta virt. eigenvalues -- 2.75775 2.78864 2.79913 2.81173 2.82873 Beta virt. eigenvalues -- 2.85353 2.86830 2.88721 2.89847 2.91330 Beta virt. eigenvalues -- 2.92992 2.95935 2.98024 2.99063 3.01620 Beta virt. eigenvalues -- 3.02955 3.04279 3.08035 3.08853 3.11662 Beta virt. eigenvalues -- 3.13392 3.15312 3.17379 3.19844 3.20325 Beta virt. eigenvalues -- 3.22713 3.24421 3.26104 3.26167 3.27996 Beta virt. eigenvalues -- 3.30651 3.32727 3.33573 3.34471 3.34913 Beta virt. eigenvalues -- 3.37139 3.38409 3.39275 3.40876 3.41680 Beta virt. eigenvalues -- 3.43186 3.44638 3.45725 3.47393 3.49222 Beta virt. eigenvalues -- 3.49403 3.50981 3.51732 3.52773 3.54440 Beta virt. eigenvalues -- 3.56065 3.57919 3.58946 3.59891 3.60775 Beta virt. eigenvalues -- 3.62030 3.63498 3.65684 3.66934 3.68243 Beta virt. eigenvalues -- 3.68645 3.70857 3.71574 3.72483 3.74553 Beta virt. eigenvalues -- 3.75285 3.75474 3.77414 3.78365 3.79417 Beta virt. eigenvalues -- 3.79686 3.81695 3.83707 3.85585 3.86778 Beta virt. eigenvalues -- 3.87493 3.88339 3.88723 3.90903 3.93555 Beta virt. eigenvalues -- 3.94581 3.95433 3.96080 3.97108 3.99659 Beta virt. eigenvalues -- 4.00370 4.02909 4.03818 4.04989 4.05654 Beta virt. eigenvalues -- 4.07069 4.08068 4.08943 4.09810 4.11656 Beta virt. eigenvalues -- 4.11886 4.14522 4.14975 4.16062 4.17024 Beta virt. eigenvalues -- 4.18367 4.20242 4.21171 4.25179 4.26884 Beta virt. eigenvalues -- 4.28445 4.29605 4.30711 4.31920 4.33230 Beta virt. eigenvalues -- 4.35078 4.37401 4.37939 4.38987 4.39458 Beta virt. eigenvalues -- 4.41713 4.44004 4.44449 4.47066 4.47922 Beta virt. eigenvalues -- 4.48557 4.50101 4.52584 4.54579 4.55517 Beta virt. eigenvalues -- 4.56742 4.58587 4.60304 4.60660 4.63797 Beta virt. eigenvalues -- 4.64396 4.65821 4.66827 4.68657 4.70217 Beta virt. eigenvalues -- 4.71247 4.71971 4.73234 4.74795 4.78453 Beta virt. eigenvalues -- 4.79663 4.80178 4.82376 4.85417 4.86332 Beta virt. eigenvalues -- 4.87305 4.89936 4.91486 4.94016 4.96106 Beta virt. eigenvalues -- 4.96767 4.98017 5.00800 5.01154 5.02650 Beta virt. eigenvalues -- 5.04593 5.06579 5.08795 5.09256 5.10765 Beta virt. eigenvalues -- 5.11077 5.14076 5.14705 5.15362 5.16840 Beta virt. eigenvalues -- 5.19099 5.20016 5.22078 5.23182 5.25890 Beta virt. eigenvalues -- 5.28173 5.29136 5.31448 5.33256 5.34126 Beta virt. eigenvalues -- 5.37174 5.40465 5.41584 5.42869 5.43858 Beta virt. eigenvalues -- 5.46691 5.48407 5.51339 5.53733 5.55277 Beta virt. eigenvalues -- 5.60730 5.62361 5.65163 5.68498 5.71364 Beta virt. eigenvalues -- 5.72343 5.76983 5.81126 5.84857 5.89467 Beta virt. eigenvalues -- 5.91016 5.92468 5.93902 5.96270 5.97929 Beta virt. eigenvalues -- 6.02121 6.03656 6.04627 6.07999 6.12396 Beta virt. eigenvalues -- 6.15407 6.16414 6.23097 6.24924 6.27947 Beta virt. eigenvalues -- 6.29929 6.36054 6.40579 6.45323 6.47271 Beta virt. eigenvalues -- 6.49729 6.50934 6.56732 6.58791 6.60012 Beta virt. eigenvalues -- 6.61958 6.63876 6.64443 6.67638 6.68526 Beta virt. eigenvalues -- 6.70325 6.73831 6.76114 6.78793 6.80017 Beta virt. eigenvalues -- 6.81328 6.89407 6.91224 6.93658 6.94147 Beta virt. eigenvalues -- 6.98320 7.01052 7.01377 7.03192 7.06041 Beta virt. eigenvalues -- 7.08679 7.13086 7.14286 7.16281 7.21585 Beta virt. eigenvalues -- 7.22568 7.28352 7.33581 7.35567 7.39123 Beta virt. eigenvalues -- 7.44850 7.49327 7.58467 7.64499 7.69079 Beta virt. eigenvalues -- 7.72612 7.81308 7.94653 8.02723 8.23465 Beta virt. eigenvalues -- 8.38034 8.42212 14.12305 15.17381 15.41264 Beta virt. eigenvalues -- 15.81912 17.10987 17.36569 18.16535 18.75270 Beta virt. eigenvalues -- 19.23477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.349679 0.379589 0.411523 0.423168 -0.425696 -0.070861 2 H 0.379589 0.394403 -0.012209 -0.007224 0.002998 0.006445 3 H 0.411523 -0.012209 0.383083 -0.004090 0.036978 -0.015495 4 H 0.423168 -0.007224 -0.004090 0.380664 -0.053999 -0.008990 5 C -0.425696 0.002998 0.036978 -0.053999 6.506086 0.317721 6 H -0.070861 0.006445 -0.015495 -0.008990 0.317721 0.482895 7 C -0.114819 -0.058957 -0.010080 0.005171 -0.461644 -0.139576 8 H -0.005143 -0.006877 -0.008604 0.002592 -0.096390 -0.002940 9 C -0.049034 0.008959 -0.015916 0.000490 0.041739 0.006699 10 H 0.008435 0.001507 -0.000269 0.000303 0.010151 -0.004908 11 H -0.014349 0.000126 -0.001892 0.000317 -0.075721 -0.007150 12 C 0.008141 0.003693 0.003301 0.000603 -0.046740 0.002496 13 H -0.004054 -0.003942 0.000854 -0.000121 -0.000955 0.002274 14 H 0.004053 0.002681 0.000477 0.000075 0.006692 0.000157 15 H -0.003403 -0.010758 0.000970 0.000269 -0.012043 0.000245 16 O 0.090578 0.006107 -0.003769 0.001353 -0.277458 -0.029767 17 O 0.006962 -0.012722 0.002247 -0.003521 -0.172209 -0.024585 18 H -0.006261 0.001023 -0.000752 -0.003658 -0.012296 0.024371 19 O 0.008057 0.002654 0.002401 -0.001013 0.118350 0.008887 20 O 0.012294 0.001635 -0.003611 0.007827 -0.129809 -0.030396 7 8 9 10 11 12 1 C -0.114819 -0.005143 -0.049034 0.008435 -0.014349 0.008141 2 H -0.058957 -0.006877 0.008959 0.001507 0.000126 0.003693 3 H -0.010080 -0.008604 -0.015916 -0.000269 -0.001892 0.003301 4 H 0.005171 0.002592 0.000490 0.000303 0.000317 0.000603 5 C -0.461644 -0.096390 0.041739 0.010151 -0.075721 -0.046740 6 H -0.139576 -0.002940 0.006699 -0.004908 -0.007150 0.002496 7 C 6.210480 0.372293 -0.121542 -0.120333 0.030086 0.074915 8 H 0.372293 0.557977 -0.089143 -0.026255 0.014831 0.011583 9 C -0.121542 -0.089143 5.790322 0.497315 0.425945 -0.051427 10 H -0.120333 -0.026255 0.497315 0.512127 -0.039356 -0.071572 11 H 0.030086 0.014831 0.425945 -0.039356 0.551410 -0.022963 12 C 0.074915 0.011583 -0.051427 -0.071572 -0.022963 5.852165 13 H -0.022341 -0.004615 0.018342 0.003187 -0.015804 0.292915 14 H -0.009786 -0.000172 -0.068058 0.005229 -0.025634 0.483353 15 H 0.006235 -0.000231 0.006897 -0.013739 0.005904 0.372264 16 O 0.077733 0.004954 -0.039359 -0.005409 0.008319 0.012524 17 O 0.001590 0.004466 -0.016718 -0.001832 -0.001810 0.005275 18 H 0.004172 0.000965 0.002361 -0.000055 -0.000597 -0.002157 19 O -0.315890 -0.086862 0.061163 0.019295 0.008010 0.005762 20 O 0.021278 0.053574 -0.018592 -0.001309 -0.002609 -0.008013 13 14 15 16 17 18 1 C -0.004054 0.004053 -0.003403 0.090578 0.006962 -0.006261 2 H -0.003942 0.002681 -0.010758 0.006107 -0.012722 0.001023 3 H 0.000854 0.000477 0.000970 -0.003769 0.002247 -0.000752 4 H -0.000121 0.000075 0.000269 0.001353 -0.003521 -0.003658 5 C -0.000955 0.006692 -0.012043 -0.277458 -0.172209 -0.012296 6 H 0.002274 0.000157 0.000245 -0.029767 -0.024585 0.024371 7 C -0.022341 -0.009786 0.006235 0.077733 0.001590 0.004172 8 H -0.004615 -0.000172 -0.000231 0.004954 0.004466 0.000965 9 C 0.018342 -0.068058 0.006897 -0.039359 -0.016718 0.002361 10 H 0.003187 0.005229 -0.013739 -0.005409 -0.001832 -0.000055 11 H -0.015804 -0.025634 0.005904 0.008319 -0.001810 -0.000597 12 C 0.292915 0.483353 0.372264 0.012524 0.005275 -0.002157 13 H 0.411452 -0.025521 0.023898 0.018900 0.003250 -0.000017 14 H -0.025521 0.460522 -0.036529 0.001780 -0.000681 -0.000153 15 H 0.023898 -0.036529 0.405768 0.004532 0.000972 -0.000096 16 O 0.018900 0.001780 0.004532 8.798762 -0.242305 0.040186 17 O 0.003250 -0.000681 0.000972 -0.242305 8.584785 0.181151 18 H -0.000017 -0.000153 -0.000096 0.040186 0.181151 0.613608 19 O 0.002936 0.000439 0.001360 0.001711 0.005126 -0.002009 20 O -0.002241 0.000401 -0.001036 -0.001329 0.005079 -0.001187 19 20 1 C 0.008057 0.012294 2 H 0.002654 0.001635 3 H 0.002401 -0.003611 4 H -0.001013 0.007827 5 C 0.118350 -0.129809 6 H 0.008887 -0.030396 7 C -0.315890 0.021278 8 H -0.086862 0.053574 9 C 0.061163 -0.018592 10 H 0.019295 -0.001309 11 H 0.008010 -0.002609 12 C 0.005762 -0.008013 13 H 0.002936 -0.002241 14 H 0.000439 0.000401 15 H 0.001360 -0.001036 16 O 0.001711 -0.001329 17 O 0.005126 0.005079 18 H -0.002009 -0.001187 19 O 8.924086 -0.207458 20 O -0.207458 8.810381 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.011512 0.008037 -0.006646 0.011182 -0.044044 -0.003760 2 H 0.008037 0.022479 0.004914 -0.009223 -0.002739 -0.000805 3 H -0.006646 0.004914 -0.000500 -0.005081 0.016775 0.002695 4 H 0.011182 -0.009223 -0.005081 0.029416 -0.035436 -0.003475 5 C -0.044044 -0.002739 0.016775 -0.035436 0.833880 0.065614 6 H -0.003760 -0.000805 0.002695 -0.003475 0.065614 -0.051734 7 C 0.023045 0.001399 -0.000376 0.004563 -0.069346 -0.016916 8 H 0.003564 -0.001392 -0.003586 0.002787 -0.035779 -0.006919 9 C 0.001279 -0.001198 -0.000775 0.000610 -0.016482 -0.003355 10 H -0.000390 -0.000080 -0.000011 -0.000017 -0.000796 0.000062 11 H 0.000078 -0.000085 -0.000517 0.000346 -0.011310 -0.001392 12 C 0.000461 -0.001637 -0.000118 0.000618 -0.000233 -0.000002 13 H 0.001086 0.001633 0.000950 -0.001007 0.000243 0.000329 14 H -0.000254 -0.000186 -0.000087 0.000060 -0.000116 -0.000078 15 H -0.000204 -0.000239 -0.000076 0.000099 0.000499 0.000073 16 O 0.000776 0.002211 -0.000339 -0.001383 -0.070782 -0.003196 17 O 0.005987 -0.001752 -0.001180 0.005543 -0.022032 -0.002454 18 H -0.001259 -0.000003 0.000134 -0.000596 0.006221 0.000834 19 O -0.001265 0.000187 0.000258 -0.000924 0.016424 0.003724 20 O 0.006154 -0.000167 -0.003474 0.004580 -0.131909 -0.070203 7 8 9 10 11 12 1 C 0.023045 0.003564 0.001279 -0.000390 0.000078 0.000461 2 H 0.001399 -0.001392 -0.001198 -0.000080 -0.000085 -0.001637 3 H -0.000376 -0.003586 -0.000775 -0.000011 -0.000517 -0.000118 4 H 0.004563 0.002787 0.000610 -0.000017 0.000346 0.000618 5 C -0.069346 -0.035779 -0.016482 -0.000796 -0.011310 -0.000233 6 H -0.016916 -0.006919 -0.003355 0.000062 -0.001392 -0.000002 7 C 0.022108 -0.000281 -0.014504 -0.003880 -0.001701 0.005581 8 H -0.000281 0.010589 0.006630 0.001216 0.002941 -0.000122 9 C -0.014504 0.006630 0.015127 0.002877 0.005939 -0.002177 10 H -0.003880 0.001216 0.002877 0.001546 0.000946 -0.000323 11 H -0.001701 0.002941 0.005939 0.000946 0.003220 -0.001493 12 C 0.005581 -0.000122 -0.002177 -0.000323 -0.001493 0.002871 13 H 0.001619 -0.001749 -0.004342 -0.000518 -0.002299 0.000004 14 H 0.001365 0.000188 0.000120 0.000500 -0.000442 -0.001825 15 H -0.000201 0.000196 0.000226 -0.000118 0.000094 0.000627 16 O 0.011764 0.002448 0.002986 0.000144 0.000409 -0.001036 17 O 0.004124 0.001112 0.000493 -0.000008 0.001282 0.000577 18 H -0.000956 -0.000143 -0.000114 0.000006 -0.000125 0.000021 19 O -0.007029 0.000232 0.004389 0.000342 -0.001281 -0.000322 20 O 0.038902 0.012588 0.003491 -0.000200 0.003244 0.000045 13 14 15 16 17 18 1 C 0.001086 -0.000254 -0.000204 0.000776 0.005987 -0.001259 2 H 0.001633 -0.000186 -0.000239 0.002211 -0.001752 -0.000003 3 H 0.000950 -0.000087 -0.000076 -0.000339 -0.001180 0.000134 4 H -0.001007 0.000060 0.000099 -0.001383 0.005543 -0.000596 5 C 0.000243 -0.000116 0.000499 -0.070782 -0.022032 0.006221 6 H 0.000329 -0.000078 0.000073 -0.003196 -0.002454 0.000834 7 C 0.001619 0.001365 -0.000201 0.011764 0.004124 -0.000956 8 H -0.001749 0.000188 0.000196 0.002448 0.001112 -0.000143 9 C -0.004342 0.000120 0.000226 0.002986 0.000493 -0.000114 10 H -0.000518 0.000500 -0.000118 0.000144 -0.000008 0.000006 11 H -0.002299 -0.000442 0.000094 0.000409 0.001282 -0.000125 12 C 0.000004 -0.001825 0.000627 -0.001036 0.000577 0.000021 13 H 0.002819 0.001248 -0.001000 0.002114 -0.001136 0.000155 14 H 0.001248 -0.001424 0.000867 -0.000213 0.000078 -0.000005 15 H -0.001000 0.000867 -0.001668 -0.000112 0.000072 -0.000007 16 O 0.002114 -0.000213 -0.000112 0.150494 -0.012103 0.000347 17 O -0.001136 0.000078 0.000072 -0.012103 0.016016 -0.001671 18 H 0.000155 -0.000005 -0.000007 0.000347 -0.001671 0.002672 19 O 0.000073 -0.000088 -0.000047 -0.005180 -0.001524 0.000545 20 O -0.001109 0.000101 0.000037 0.013174 0.003473 -0.001533 19 20 1 C -0.001265 0.006154 2 H 0.000187 -0.000167 3 H 0.000258 -0.003474 4 H -0.000924 0.004580 5 C 0.016424 -0.131909 6 H 0.003724 -0.070203 7 C -0.007029 0.038902 8 H 0.000232 0.012588 9 C 0.004389 0.003491 10 H 0.000342 -0.000200 11 H -0.001281 0.003244 12 C -0.000322 0.000045 13 H 0.000073 -0.001109 14 H -0.000088 0.000101 15 H -0.000047 0.000037 16 O -0.005180 0.013174 17 O -0.001524 0.003473 18 H 0.000545 -0.001533 19 O 0.064645 -0.036606 20 O -0.036606 0.610204 Mulliken charges and spin densities: 1 2 1 C -1.008859 -0.007687 2 H 0.300871 0.021355 3 H 0.234854 0.002959 4 H 0.259785 0.002661 5 C 0.724242 0.498653 6 H 0.482478 -0.090957 7 C 0.571014 -0.000718 8 H 0.303995 -0.005482 9 C -0.390442 0.001221 10 H 0.227488 0.001298 11 H 0.162937 -0.002146 12 C -0.926117 0.001516 13 H 0.301602 -0.000885 14 H 0.200675 -0.000191 15 H 0.248523 -0.000880 16 O -0.468043 0.092522 17 O -0.324520 -0.005101 18 H 0.161401 0.004522 19 O -0.557005 0.036553 20 O -0.504878 0.450791 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.213349 0.019288 5 C 0.724242 0.498653 7 C 0.875009 -0.006200 9 C -0.000017 0.000372 12 C -0.175317 -0.000441 16 O -0.468043 0.092522 17 O -0.163119 -0.000580 19 O -0.557005 0.036553 20 O -0.022401 0.359833 APT charges: 1 1 C -0.055966 2 H -0.007620 3 H 0.025969 4 H 0.040666 5 C 0.618632 6 H -0.268291 7 C 0.282214 8 H -0.052570 9 C 0.089426 10 H -0.019169 11 H -0.002079 12 C 0.053006 13 H -0.000274 14 H -0.010516 15 H -0.013903 16 O -0.388003 17 O -0.262706 18 H 0.255769 19 O -0.317894 20 O 0.033309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003048 5 C 0.618632 7 C 0.229644 9 C 0.068178 12 C 0.028313 16 O -0.388003 17 O -0.006937 19 O -0.317894 20 O -0.234982 Electronic spatial extent (au): = 1288.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0773 Y= -2.4927 Z= 0.8310 Tot= 2.6287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9975 YY= -65.3441 ZZ= -51.9534 XY= -1.6113 XZ= 2.3369 YZ= -0.4884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1008 YY= -10.2458 ZZ= 3.1450 XY= -1.6113 XZ= 2.3369 YZ= -0.4884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3809 YYY= -12.6315 ZZZ= -8.5914 XYY= 2.1849 XXY= 4.5484 XXZ= -13.4331 XZZ= -11.1292 YZZ= 1.1924 YYZ= 0.4732 XYZ= 3.3819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.8466 YYYY= -631.7300 ZZZZ= -271.7798 XXXY= 5.9215 XXXZ= 38.6552 YYYX= 12.4176 YYYZ= 0.8629 ZZZX= 22.7380 ZZZY= 7.2996 XXYY= -231.8943 XXZZ= -147.3287 YYZZ= -149.2021 XXYZ= 3.7982 YYXZ= -1.3740 ZZXY= 4.2925 N-N= 5.134222839652D+02 E-N=-2.193650734219D+03 KE= 4.949788204837D+02 Exact polarizability: 93.105 5.165 100.351 -0.095 -0.983 76.471 Approx polarizability: 95.192 3.697 103.931 -1.003 0.398 85.047 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00244 2.73952 0.97753 0.91380 2 H(1) 0.01452 64.91584 23.16358 21.65359 3 H(1) 0.00043 1.93331 0.68985 0.64488 4 H(1) 0.00421 18.79947 6.70812 6.27083 5 C(13) 0.04880 54.86544 19.57735 18.30114 6 H(1) -0.01622 -72.52375 -25.87828 -24.19132 7 C(13) -0.01501 -16.87133 -6.02011 -5.62767 8 H(1) 0.00130 5.79027 2.06611 1.93143 9 C(13) 0.00110 1.23257 0.43981 0.41114 10 H(1) 0.00080 3.59664 1.28337 1.19971 11 H(1) -0.00019 -0.83923 -0.29946 -0.27994 12 C(13) -0.00023 -0.26053 -0.09296 -0.08690 13 H(1) -0.00003 -0.14694 -0.05243 -0.04901 14 H(1) -0.00007 -0.30647 -0.10936 -0.10223 15 H(1) 0.00000 0.00626 0.00223 0.00209 16 O(17) 0.01931 -11.70811 -4.17774 -3.90540 17 O(17) 0.02609 -15.81797 -5.64425 -5.27631 18 H(1) 0.00129 5.75474 2.05343 1.91958 19 O(17) 0.04354 -26.39207 -9.41735 -8.80345 20 O(17) 0.04025 -24.39981 -8.70646 -8.13890 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.015224 0.009746 0.005478 2 Atom -0.004905 0.004584 0.000321 3 Atom -0.007448 -0.004405 0.011853 4 Atom 0.001365 -0.000161 -0.001204 5 Atom 0.073078 0.232962 -0.306040 6 Atom -0.075445 0.172867 -0.097422 7 Atom -0.003278 0.022230 -0.018952 8 Atom 0.005620 -0.002620 -0.003000 9 Atom 0.006147 -0.005321 -0.000827 10 Atom 0.004024 -0.001461 -0.002563 11 Atom 0.002259 -0.002264 0.000005 12 Atom 0.002564 0.000044 -0.002609 13 Atom 0.000815 0.002245 -0.003060 14 Atom 0.001346 -0.000008 -0.001338 15 Atom 0.002437 -0.000503 -0.001934 16 Atom -0.230629 0.519482 -0.288854 17 Atom 0.033623 -0.024721 -0.008902 18 Atom 0.004360 -0.003704 -0.000657 19 Atom 0.073128 -0.081099 0.007970 20 Atom -0.193137 1.182552 -0.989415 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003427 0.001559 -0.026136 2 Atom -0.002943 -0.000686 -0.005379 3 Atom -0.000381 0.000054 -0.003239 4 Atom 0.007125 -0.007224 -0.005663 5 Atom -0.441769 0.007155 -0.012332 6 Atom 0.012844 -0.008982 -0.018323 7 Atom 0.014816 -0.011901 -0.013692 8 Atom 0.000049 0.008236 -0.001332 9 Atom -0.003699 -0.008594 0.001927 10 Atom -0.000844 -0.001591 0.000613 11 Atom -0.001447 -0.004625 0.001965 12 Atom -0.003292 -0.000595 -0.000371 13 Atom -0.004626 -0.000472 0.000552 14 Atom -0.001775 -0.000536 0.000334 15 Atom -0.002368 0.001232 -0.000788 16 Atom -0.184745 0.014401 -0.068086 17 Atom -0.031899 0.002764 -0.001075 18 Atom 0.002279 0.005489 0.001707 19 Atom 0.148624 0.234152 0.091835 20 Atom 1.324681 0.117222 0.199313 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0190 -2.550 -0.910 -0.851 0.3155 0.6586 0.6831 1 C(13) Bbb -0.0151 -2.025 -0.723 -0.676 0.9462 -0.1635 -0.2794 Bcc 0.0341 4.575 1.633 1.526 -0.0724 0.7345 -0.6748 Baa -0.0067 -3.557 -1.269 -1.187 0.8268 0.4036 0.3918 2 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 -0.5407 0.3783 0.7513 Bcc 0.0086 4.567 1.630 1.523 -0.1550 0.8331 -0.5310 Baa -0.0075 -4.003 -1.428 -1.335 0.9893 0.1440 0.0214 3 H(1) Bbb -0.0050 -2.653 -0.947 -0.885 -0.1454 0.9714 0.1875 Bcc 0.0125 6.656 2.375 2.220 0.0063 -0.1886 0.9820 Baa -0.0073 -3.891 -1.389 -1.298 0.7045 -0.1535 0.6929 4 H(1) Bbb -0.0062 -3.303 -1.179 -1.102 -0.3031 0.8177 0.4894 Bcc 0.0135 7.195 2.567 2.400 0.6417 0.5548 -0.5295 Baa -0.3068 -41.169 -14.690 -13.732 0.1567 0.1506 0.9761 5 C(13) Bbb -0.2954 -39.638 -14.144 -13.222 0.7514 0.6232 -0.2168 Bcc 0.6022 80.807 28.834 26.954 -0.6410 0.7674 -0.0155 Baa -0.1013 -54.030 -19.279 -18.022 0.3063 0.0492 0.9507 6 H(1) Bbb -0.0736 -39.248 -14.005 -13.092 0.9504 -0.0720 -0.3025 Bcc 0.1748 93.278 33.284 31.114 0.0536 0.9962 -0.0688 Baa -0.0261 -3.500 -1.249 -1.167 0.3848 0.1405 0.9122 7 C(13) Bbb -0.0087 -1.161 -0.414 -0.387 0.8177 -0.5104 -0.2663 Bcc 0.0347 4.661 1.663 1.555 0.4282 0.8484 -0.3113 Baa -0.0082 -4.390 -1.567 -1.464 -0.5009 0.2041 0.8411 8 H(1) Bbb -0.0024 -1.285 -0.459 -0.429 0.1474 0.9777 -0.1495 Bcc 0.0106 5.675 2.025 1.893 0.8528 -0.0491 0.5199 Baa -0.0069 -0.930 -0.332 -0.310 0.5611 0.5534 0.6155 9 C(13) Bbb -0.0060 -0.799 -0.285 -0.266 -0.1622 0.8027 -0.5739 Bcc 0.0129 1.728 0.617 0.576 0.8117 -0.2222 -0.5402 Baa -0.0030 -1.623 -0.579 -0.541 0.1806 -0.2704 0.9457 10 H(1) Bbb -0.0015 -0.800 -0.286 -0.267 0.2117 0.9496 0.2311 Bcc 0.0045 2.424 0.865 0.808 0.9605 -0.1585 -0.2287 Baa -0.0040 -2.130 -0.760 -0.710 0.4453 -0.4840 0.7533 11 H(1) Bbb -0.0025 -1.351 -0.482 -0.451 0.4906 0.8357 0.2469 Bcc 0.0065 3.481 1.242 1.161 0.7490 -0.2596 -0.6096 Baa -0.0031 -0.415 -0.148 -0.138 0.3596 0.4725 0.8046 12 C(13) Bbb -0.0017 -0.234 -0.084 -0.078 0.4355 0.6776 -0.5926 Bcc 0.0048 0.649 0.232 0.217 0.8252 -0.5636 -0.0379 Baa -0.0032 -1.681 -0.600 -0.561 0.7569 0.6525 -0.0354 13 H(1) Bbb -0.0031 -1.663 -0.593 -0.555 0.0775 -0.0358 0.9964 Bcc 0.0063 3.344 1.193 1.115 -0.6489 0.7569 0.0776 Baa -0.0014 -0.769 -0.274 -0.256 0.2028 0.0229 0.9789 14 H(1) Bbb -0.0012 -0.655 -0.234 -0.218 0.5441 0.8286 -0.1321 Bcc 0.0027 1.423 0.508 0.475 0.8141 -0.5594 -0.1556 Baa -0.0023 -1.229 -0.438 -0.410 -0.1146 0.2681 0.9565 15 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.5180 0.8378 -0.1727 Bcc 0.0041 2.191 0.782 0.731 0.8477 -0.4757 0.2349 Baa -0.2946 21.317 7.606 7.111 0.0474 0.0939 0.9945 16 O(17) Bbb -0.2736 19.795 7.063 6.603 0.9730 0.2209 -0.0672 Bcc 0.5682 -41.112 -14.670 -13.713 -0.2260 0.9708 -0.0809 Baa -0.0388 2.806 1.001 0.936 0.4033 0.9150 -0.0044 17 O(17) Bbb -0.0091 0.655 0.234 0.219 -0.0460 0.0250 0.9986 Bcc 0.0478 -3.461 -1.235 -1.155 0.9139 -0.4026 0.0522 Baa -0.0045 -2.396 -0.855 -0.799 0.1360 0.8180 -0.5589 18 H(1) Bbb -0.0041 -2.163 -0.772 -0.722 -0.5595 0.5290 0.6381 Bcc 0.0085 4.560 1.627 1.521 0.8176 0.2259 0.5296 Baa -0.2081 15.055 5.372 5.022 0.7022 -0.3920 -0.5944 19 O(17) Bbb -0.1386 10.030 3.579 3.346 0.0100 0.8401 -0.5423 Bcc 0.3467 -25.085 -8.951 -8.368 0.7120 0.3748 0.5938 Baa -1.0083 72.961 26.034 24.337 0.2199 -0.2195 0.9505 20 O(17) Bbb -0.9969 72.133 25.739 24.061 0.8269 -0.4751 -0.3010 Bcc 2.0052 -145.093 -51.773 -48.398 0.5176 0.8522 0.0770 --------------------------------------------------------------------------------- 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 ----2083.1005 -6.2953 -0.0004 0.0006 0.0009 2.7690 Low frequencies --- 6.6776 68.0388 100.6312 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 29.7152654 52.6503230 53.5809140 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 -- -2083.1004 68.0268 100.6304 Red. masses -- 1.1210 4.1965 2.5999 Frc consts -- 2.8660 0.0114 0.0155 IR Inten -- 1341.4452 6.4210 5.7262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.07 -0.13 0.00 -0.10 0.04 -0.05 2 1 0.01 0.01 -0.01 0.10 -0.12 -0.05 -0.23 -0.04 -0.10 3 1 0.00 0.00 0.00 0.05 -0.17 0.03 0.03 -0.01 -0.05 4 1 0.00 -0.01 0.01 0.08 -0.17 -0.01 -0.13 0.18 0.00 5 6 0.03 -0.05 -0.01 0.03 -0.07 0.02 -0.06 0.02 -0.04 6 1 0.18 0.98 -0.07 0.00 -0.08 0.06 0.01 0.05 -0.01 7 6 -0.01 0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.05 -0.03 8 1 0.00 -0.01 0.00 0.01 0.03 -0.03 0.01 -0.12 -0.03 9 6 0.00 0.00 0.00 0.03 -0.02 0.01 -0.06 -0.06 -0.09 10 1 -0.01 0.01 0.01 -0.04 0.06 -0.12 -0.14 0.03 -0.30 11 1 0.00 0.00 0.00 -0.02 -0.17 0.04 -0.19 -0.25 -0.02 12 6 0.00 0.00 0.00 0.20 0.08 0.14 0.17 0.08 0.08 13 1 0.00 0.00 0.00 0.27 -0.01 0.27 0.21 0.01 0.41 14 1 0.00 0.00 0.00 0.22 0.11 0.15 0.08 0.04 -0.02 15 1 0.00 0.00 0.00 0.25 0.24 0.11 0.41 0.30 -0.01 16 8 0.00 0.01 0.01 -0.04 -0.01 0.01 -0.08 0.04 -0.05 17 8 0.00 0.00 0.00 -0.15 0.29 -0.03 -0.03 -0.11 0.01 18 1 0.00 0.00 -0.01 -0.02 0.48 0.08 -0.10 -0.21 -0.04 19 8 0.03 -0.01 -0.01 -0.06 -0.08 -0.07 0.05 0.01 0.05 20 8 -0.04 -0.03 0.02 -0.05 -0.08 -0.05 0.10 0.03 0.10 4 5 6 A A A Frequencies -- 122.4141 177.9228 192.1276 Red. masses -- 2.5192 1.3560 2.7129 Frc consts -- 0.0222 0.0253 0.0590 IR Inten -- 3.4832 0.1153 0.5382 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.15 -0.08 0.09 0.00 -0.02 -0.04 0.03 -0.06 2 1 -0.12 -0.30 -0.39 0.52 0.27 0.22 -0.01 0.05 -0.02 3 1 0.42 -0.39 0.00 -0.35 0.22 -0.05 -0.06 0.07 -0.08 4 1 0.04 0.09 0.10 0.20 -0.49 -0.19 -0.03 0.01 -0.06 5 6 0.01 0.02 0.00 -0.01 0.01 -0.04 -0.03 -0.01 -0.08 6 1 0.04 0.04 0.11 0.00 0.02 0.00 0.00 -0.01 -0.11 7 6 0.00 0.03 -0.03 -0.01 0.00 -0.04 -0.01 -0.03 0.01 8 1 -0.02 0.09 -0.03 -0.02 -0.02 -0.03 -0.12 -0.08 0.05 9 6 0.02 -0.01 0.05 -0.02 -0.03 -0.01 0.15 0.09 0.09 10 1 0.05 -0.04 0.10 -0.01 -0.04 -0.03 0.12 0.14 0.35 11 1 0.09 -0.02 0.03 -0.01 -0.08 -0.01 0.34 0.23 0.01 12 6 -0.07 -0.01 0.11 -0.04 0.00 0.07 0.11 0.01 -0.06 13 1 -0.06 -0.02 -0.05 -0.01 -0.03 0.00 0.18 -0.07 -0.44 14 1 0.04 0.00 0.27 0.04 0.01 0.18 0.32 0.20 0.09 15 1 -0.27 -0.01 0.17 -0.15 0.05 0.10 -0.21 -0.16 0.05 16 8 -0.07 0.17 -0.05 -0.04 0.01 -0.03 -0.12 -0.05 -0.04 17 8 0.02 -0.07 0.07 -0.02 -0.03 -0.01 -0.14 -0.02 0.12 18 1 -0.15 -0.12 0.13 -0.07 0.00 0.05 -0.16 -0.11 0.04 19 8 -0.03 -0.01 -0.08 0.00 0.02 0.00 0.08 0.00 0.05 20 8 0.03 0.04 0.00 0.03 0.01 0.06 0.03 0.00 -0.04 7 8 9 A A A Frequencies -- 212.8782 233.6216 251.8568 Red. masses -- 2.7204 1.0936 2.7404 Frc consts -- 0.0726 0.0352 0.1024 IR Inten -- 5.9399 107.7011 3.6828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 -0.01 0.02 0.00 -0.11 0.03 0.09 2 1 0.24 0.08 0.07 -0.05 0.00 0.00 -0.10 0.05 0.17 3 1 -0.33 -0.05 0.06 0.04 0.02 -0.02 -0.21 0.07 0.09 4 1 0.04 -0.40 -0.16 -0.02 0.07 0.03 -0.11 0.01 -0.01 5 6 -0.05 0.04 0.08 0.00 -0.01 -0.02 -0.04 0.01 0.09 6 1 0.00 0.06 0.05 0.00 -0.01 -0.03 0.03 0.06 0.15 7 6 -0.02 -0.01 0.11 0.00 0.00 0.00 -0.02 -0.02 -0.02 8 1 -0.03 0.01 0.11 0.00 -0.02 0.00 0.02 0.11 -0.05 9 6 -0.03 -0.01 0.08 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.06 0.02 0.05 0.01 0.00 0.00 -0.03 0.06 0.04 11 1 -0.10 0.05 0.09 0.00 0.00 0.00 0.05 0.02 -0.02 12 6 0.09 -0.05 -0.09 -0.01 0.00 0.01 0.09 0.00 -0.06 13 1 0.06 -0.02 0.13 -0.02 0.02 0.02 0.25 -0.19 -0.46 14 1 -0.10 -0.04 -0.39 -0.02 -0.01 0.00 0.40 0.26 0.18 15 1 0.43 -0.13 -0.18 0.01 0.01 0.00 -0.32 -0.08 0.07 16 8 -0.04 0.17 0.01 0.00 -0.02 -0.02 0.01 0.07 0.06 17 8 0.04 -0.04 0.01 0.02 -0.04 -0.03 0.05 -0.03 -0.09 18 1 -0.10 -0.01 0.14 -0.25 0.57 0.77 0.00 0.12 0.09 19 8 0.04 -0.05 0.01 0.01 0.01 0.02 -0.10 -0.11 -0.14 20 8 -0.02 0.04 -0.18 -0.01 0.00 -0.01 0.10 0.02 0.09 10 11 12 A A A Frequencies -- 273.5536 325.6104 337.5695 Red. masses -- 1.7744 2.8544 4.9177 Frc consts -- 0.0782 0.1783 0.3302 IR Inten -- 0.2188 1.3498 3.6210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.21 0.08 0.12 0.02 0.20 0.04 2 1 -0.01 0.04 0.10 0.16 0.04 -0.04 -0.04 0.18 0.31 3 1 -0.10 0.08 -0.03 0.57 0.10 0.01 0.06 0.43 -0.13 4 1 -0.02 0.00 -0.06 0.19 0.17 0.51 0.00 0.31 0.11 5 6 0.01 -0.02 -0.02 -0.09 0.02 0.00 0.08 -0.01 -0.05 6 1 0.02 -0.01 0.05 -0.04 0.07 -0.01 -0.07 -0.28 0.02 7 6 0.01 0.02 -0.04 -0.07 -0.02 0.02 0.06 -0.06 -0.02 8 1 -0.06 0.12 -0.03 -0.12 -0.02 0.03 0.09 -0.09 -0.03 9 6 0.12 0.05 0.07 -0.01 -0.01 0.08 0.07 -0.11 -0.02 10 1 0.14 0.03 0.25 -0.03 0.02 0.16 0.08 -0.13 -0.03 11 1 0.26 0.14 0.01 0.06 0.03 0.05 0.09 -0.14 -0.02 12 6 -0.01 -0.01 0.00 0.05 -0.05 -0.01 0.08 -0.12 0.01 13 1 -0.21 0.22 0.36 0.06 -0.07 0.02 0.10 -0.15 -0.05 14 1 -0.36 -0.26 -0.31 0.00 0.01 -0.13 0.14 -0.08 0.07 15 1 0.43 -0.05 -0.12 0.15 -0.12 -0.03 -0.01 -0.12 0.04 16 8 -0.02 0.00 -0.02 -0.08 -0.01 0.00 -0.02 0.25 -0.14 17 8 -0.02 -0.01 0.01 -0.07 -0.06 -0.20 0.07 0.03 0.06 18 1 -0.04 -0.01 0.02 -0.01 0.00 -0.18 -0.10 -0.16 -0.01 19 8 -0.08 -0.04 -0.10 0.01 0.00 0.02 -0.08 -0.01 0.06 20 8 0.05 -0.02 0.10 0.01 0.04 0.00 -0.22 -0.19 0.03 13 14 15 A A A Frequencies -- 394.8104 472.8322 581.9480 Red. masses -- 3.8163 4.9150 2.8586 Frc consts -- 0.3505 0.6474 0.5704 IR Inten -- 0.8493 4.9504 2.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.14 0.07 0.08 -0.05 0.01 0.01 -0.01 2 1 -0.07 -0.04 0.30 0.12 0.11 0.02 -0.12 -0.06 0.15 3 1 -0.07 0.06 0.09 0.24 0.23 -0.20 -0.08 0.04 -0.01 4 1 -0.04 0.02 0.10 0.08 0.07 0.21 -0.03 0.14 -0.17 5 6 0.03 -0.09 0.09 -0.03 -0.04 -0.11 0.14 -0.05 0.01 6 1 0.09 -0.13 0.10 -0.05 0.00 -0.11 0.09 -0.15 0.01 7 6 0.08 -0.07 -0.01 -0.13 -0.08 0.14 0.14 0.18 0.12 8 1 0.15 -0.18 -0.01 -0.22 -0.04 0.16 0.03 0.37 0.12 9 6 0.09 0.13 -0.14 -0.20 0.11 0.10 -0.08 0.03 0.11 10 1 0.09 0.14 -0.05 -0.27 0.21 0.05 -0.03 -0.08 -0.36 11 1 0.11 0.17 -0.14 -0.30 0.18 0.12 -0.50 -0.08 0.26 12 6 -0.13 0.20 0.02 -0.08 0.16 -0.03 -0.01 0.00 -0.01 13 1 -0.26 0.37 0.08 -0.03 0.09 -0.03 0.05 -0.07 -0.13 14 1 -0.17 -0.09 0.20 -0.07 0.25 -0.08 0.03 0.17 -0.11 15 1 -0.22 0.34 0.03 -0.06 0.13 -0.04 0.00 -0.17 0.01 16 8 -0.10 0.10 0.02 0.09 0.01 -0.15 -0.06 -0.01 -0.04 17 8 -0.05 -0.05 -0.11 0.09 0.08 0.12 -0.11 -0.06 -0.05 18 1 -0.06 -0.07 -0.11 0.01 -0.03 0.07 -0.09 -0.04 -0.05 19 8 0.10 -0.09 0.06 0.01 -0.24 -0.02 0.03 0.05 -0.08 20 8 0.03 -0.11 -0.09 0.13 -0.09 0.01 0.03 -0.10 0.02 16 17 18 A A A Frequencies -- 621.6230 679.0578 771.9740 Red. masses -- 4.3040 5.4026 1.8799 Frc consts -- 0.9799 1.4678 0.6601 IR Inten -- 12.2653 2.8384 1.4367 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 -0.20 -0.08 -0.10 0.16 0.07 0.04 -0.08 2 1 0.19 0.19 -0.68 -0.02 -0.07 0.11 -0.15 -0.08 0.11 3 1 0.02 -0.23 0.05 -0.02 -0.10 0.15 -0.13 0.04 -0.02 4 1 0.09 -0.09 -0.27 -0.06 -0.15 0.27 0.01 0.25 -0.41 5 6 -0.09 0.28 0.03 -0.13 -0.01 0.01 0.16 -0.05 0.03 6 1 -0.13 -0.01 -0.10 -0.06 -0.17 -0.16 0.09 -0.09 0.15 7 6 0.05 0.01 0.02 -0.14 0.07 -0.20 -0.05 -0.06 -0.06 8 1 0.09 0.02 0.01 -0.20 0.11 -0.20 0.01 -0.12 -0.06 9 6 0.02 0.01 -0.01 -0.12 0.00 0.07 -0.12 -0.02 0.03 10 1 0.01 0.03 0.02 -0.11 0.01 0.39 -0.07 -0.05 0.48 11 1 0.02 0.04 -0.01 0.24 0.07 -0.06 0.23 0.23 -0.12 12 6 -0.01 0.03 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 13 1 -0.04 0.07 0.00 0.13 -0.17 0.04 0.16 -0.23 0.16 14 1 -0.03 -0.02 0.01 0.03 0.23 -0.15 0.06 0.24 -0.06 15 1 -0.02 0.05 0.00 0.13 -0.02 -0.04 0.10 0.19 -0.06 16 8 -0.02 0.01 0.20 0.02 0.04 -0.01 -0.02 0.02 0.07 17 8 -0.01 -0.03 -0.04 0.08 0.04 0.03 -0.02 -0.02 -0.02 18 1 0.05 0.08 0.03 0.02 0.00 0.03 0.03 0.02 -0.02 19 8 0.04 -0.08 -0.01 0.20 0.23 -0.10 0.00 0.00 0.01 20 8 -0.02 -0.24 0.04 0.05 -0.27 0.02 0.00 0.02 -0.01 19 20 21 A A A Frequencies -- 842.1164 940.6214 963.8943 Red. masses -- 1.5062 2.0954 1.6908 Frc consts -- 0.6293 1.0923 0.9256 IR Inten -- 14.7258 5.9544 14.1938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.00 0.03 0.13 -0.06 -0.03 -0.06 2 1 0.07 0.04 -0.07 -0.02 0.00 -0.24 0.12 0.08 0.05 3 1 0.05 -0.05 0.05 -0.14 -0.35 0.43 0.17 0.21 -0.28 4 1 -0.01 -0.12 0.16 0.02 -0.09 -0.17 -0.03 -0.09 0.32 5 6 -0.03 0.04 0.00 0.06 0.12 0.03 -0.05 -0.05 -0.03 6 1 -0.03 0.05 -0.07 -0.01 0.07 -0.04 0.02 -0.05 0.03 7 6 0.09 0.07 0.09 0.04 -0.05 -0.06 0.11 0.03 -0.05 8 1 0.16 0.11 0.06 0.24 -0.15 -0.10 0.18 -0.05 -0.06 9 6 -0.03 -0.03 -0.06 -0.02 -0.04 0.04 0.01 -0.05 0.04 10 1 0.15 -0.25 0.31 -0.05 0.00 0.07 0.18 -0.29 0.01 11 1 0.12 0.41 -0.16 0.15 -0.26 0.02 0.10 -0.19 0.03 12 6 -0.02 -0.03 -0.03 -0.04 0.09 0.03 -0.08 0.09 0.02 13 1 0.16 -0.28 0.30 0.01 0.04 -0.18 0.13 -0.16 -0.09 14 1 0.15 0.04 0.16 -0.10 0.32 -0.27 -0.04 0.51 -0.30 15 1 0.03 0.45 -0.09 0.10 -0.25 0.02 0.17 -0.10 -0.04 16 8 0.03 -0.02 -0.07 0.07 -0.02 -0.13 -0.04 0.00 0.06 17 8 -0.04 -0.01 0.01 -0.08 -0.02 0.01 0.04 0.01 0.00 18 1 -0.05 -0.02 0.00 -0.09 -0.03 0.00 0.05 0.02 0.00 19 8 -0.01 -0.02 -0.01 0.00 -0.05 0.01 0.01 -0.04 0.02 20 8 0.00 0.00 0.01 -0.03 0.02 0.01 -0.03 0.04 0.01 22 23 24 A A A Frequencies -- 1005.2564 1015.8190 1037.1467 Red. masses -- 6.0603 4.4492 6.5722 Frc consts -- 3.6083 2.7050 4.1652 IR Inten -- 27.0139 7.1270 13.6927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 -0.05 -0.04 -0.09 0.04 -0.03 0.05 2 1 0.04 0.05 -0.26 0.13 0.09 0.13 -0.16 -0.14 0.15 3 1 -0.04 -0.24 0.26 0.21 0.31 -0.40 -0.15 -0.02 0.09 4 1 0.03 -0.12 -0.06 -0.04 -0.02 0.32 -0.01 0.14 -0.20 5 6 0.06 0.00 -0.03 -0.01 -0.02 0.03 -0.02 0.00 -0.07 6 1 -0.01 -0.21 -0.10 0.02 -0.14 0.12 -0.21 -0.31 -0.11 7 6 0.06 -0.19 0.11 0.01 -0.14 0.06 -0.10 0.30 -0.16 8 1 -0.04 -0.01 0.10 0.09 -0.05 0.00 -0.32 0.15 -0.03 9 6 0.01 -0.10 0.09 -0.02 -0.07 0.04 -0.01 0.13 -0.07 10 1 -0.05 -0.02 0.06 -0.19 0.17 0.14 0.05 0.04 -0.17 11 1 -0.22 0.13 0.15 0.01 -0.01 0.03 -0.03 0.12 -0.07 12 6 0.00 0.09 -0.10 0.03 0.06 -0.05 0.01 -0.12 0.05 13 1 -0.09 0.20 0.05 -0.14 0.27 -0.06 0.09 -0.22 0.09 14 1 0.02 -0.13 0.15 -0.04 -0.19 0.08 0.05 -0.07 0.04 15 1 -0.16 0.36 -0.08 -0.14 0.09 0.00 0.07 -0.12 0.04 16 8 -0.24 -0.09 -0.02 0.25 0.10 0.05 0.05 0.03 0.03 17 8 0.20 0.07 -0.01 -0.22 -0.09 0.01 -0.03 -0.01 0.00 18 1 -0.04 -0.08 0.00 0.05 0.10 0.00 0.03 0.04 0.01 19 8 0.18 0.02 -0.21 0.12 0.05 -0.14 0.26 -0.32 0.00 20 8 -0.20 0.12 0.13 -0.11 0.05 0.07 -0.20 0.12 0.12 25 26 27 A A A Frequencies -- 1060.6601 1093.8619 1124.3940 Red. masses -- 1.9315 1.6871 2.1080 Frc consts -- 1.2803 1.1894 1.5702 IR Inten -- 6.8788 26.1299 2.0893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.02 0.08 -0.10 -0.03 -0.05 0.04 -0.03 2 1 0.19 0.16 -0.21 -0.20 -0.21 0.50 0.14 0.14 -0.21 3 1 0.17 -0.01 -0.06 -0.13 0.24 -0.19 0.14 -0.03 -0.03 4 1 -0.01 -0.21 0.25 -0.03 0.32 -0.10 0.00 -0.16 0.11 5 6 0.06 -0.03 0.03 -0.08 0.13 0.03 0.07 -0.07 0.07 6 1 0.06 -0.07 0.03 -0.07 0.15 0.03 -0.01 -0.10 -0.03 7 6 0.07 -0.04 -0.01 0.05 0.02 0.04 -0.05 0.16 -0.01 8 1 0.41 -0.13 -0.11 0.38 -0.01 -0.06 0.13 0.27 -0.09 9 6 -0.11 0.15 -0.06 -0.05 -0.03 -0.02 -0.06 -0.14 0.01 10 1 -0.25 0.38 0.13 -0.14 0.13 0.20 -0.16 0.02 0.28 11 1 0.02 0.22 -0.11 0.18 -0.04 -0.10 0.34 -0.21 -0.11 12 6 0.03 -0.11 0.11 0.04 0.02 0.02 0.08 0.07 -0.06 13 1 0.02 -0.09 -0.03 -0.08 0.17 -0.11 -0.19 0.41 -0.14 14 1 -0.05 -0.08 -0.04 -0.05 -0.08 -0.04 -0.07 -0.32 0.07 15 1 0.07 -0.36 0.12 -0.04 -0.16 0.06 -0.19 0.02 0.03 16 8 -0.04 -0.02 -0.01 -0.04 -0.05 -0.04 -0.03 -0.01 -0.02 17 8 0.02 0.01 -0.01 0.03 0.02 0.00 0.02 0.01 0.00 18 1 -0.01 -0.02 -0.01 -0.04 -0.02 0.01 -0.02 -0.02 -0.01 19 8 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.05 0.06 20 8 -0.01 0.02 0.00 -0.02 -0.01 0.01 0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1175.6378 1200.8004 1242.4930 Red. masses -- 3.0393 1.6588 2.9659 Frc consts -- 2.4750 1.4093 2.6977 IR Inten -- 7.0495 44.3265 19.2857 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.05 -0.01 0.02 -0.05 -0.10 -0.10 0.00 2 1 0.01 0.04 -0.19 0.08 0.08 -0.04 0.17 0.09 0.31 3 1 0.00 0.03 -0.01 0.06 0.08 -0.10 0.17 0.03 -0.14 4 1 0.04 0.08 -0.24 -0.01 0.03 0.02 -0.09 -0.08 0.52 5 6 -0.06 -0.11 0.16 -0.03 0.04 0.14 0.26 0.23 -0.04 6 1 0.01 -0.05 0.08 0.27 0.04 0.82 0.03 0.04 0.16 7 6 -0.14 0.00 0.20 -0.03 0.00 -0.08 -0.13 -0.01 0.06 8 1 -0.08 0.24 0.14 0.07 0.11 -0.13 -0.46 0.08 0.16 9 6 0.07 -0.01 -0.19 0.03 0.03 0.06 0.05 -0.02 -0.08 10 1 0.17 -0.12 -0.01 0.03 0.02 -0.13 0.00 0.05 -0.02 11 1 0.34 -0.21 -0.26 -0.14 -0.02 0.13 0.12 -0.14 -0.09 12 6 -0.05 0.02 0.09 -0.02 -0.03 -0.04 -0.03 0.00 0.02 13 1 0.11 -0.17 -0.16 0.02 -0.08 0.11 0.04 -0.09 -0.04 14 1 -0.09 0.28 -0.22 0.07 0.00 0.08 -0.01 0.12 -0.06 15 1 0.21 -0.31 0.05 -0.01 0.18 -0.06 0.08 -0.04 -0.01 16 8 0.00 -0.01 -0.06 0.00 -0.06 -0.08 -0.05 -0.04 0.00 17 8 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 -0.02 18 1 -0.07 -0.05 0.00 -0.08 -0.05 0.00 0.00 0.00 -0.01 19 8 0.06 0.04 -0.07 0.03 -0.01 0.02 0.01 -0.01 0.00 20 8 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 1253.3050 1303.6408 1330.6962 Red. masses -- 1.3769 1.3006 1.2566 Frc consts -- 1.2743 1.3023 1.3110 IR Inten -- 0.6253 0.7279 7.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.01 0.01 2 1 -0.06 -0.02 -0.04 0.06 0.03 0.01 -0.07 -0.04 0.01 3 1 -0.07 -0.09 0.13 0.04 0.06 -0.08 -0.05 -0.05 0.07 4 1 0.02 -0.06 0.01 -0.02 0.06 -0.01 0.02 -0.05 -0.01 5 6 -0.04 -0.01 -0.11 0.02 0.02 0.08 -0.03 -0.01 -0.07 6 1 0.26 -0.02 0.65 -0.08 0.04 -0.23 0.06 0.00 0.14 7 6 0.05 0.03 0.02 -0.01 -0.06 -0.07 0.05 -0.05 0.00 8 1 -0.30 -0.21 0.18 -0.14 0.34 -0.10 -0.10 0.74 -0.10 9 6 -0.06 -0.03 -0.05 -0.01 -0.03 -0.02 0.03 -0.06 -0.03 10 1 0.09 -0.23 0.13 0.21 -0.35 0.03 -0.32 0.45 0.07 11 1 0.00 0.23 -0.10 -0.36 0.57 0.02 0.00 0.08 -0.04 12 6 0.05 0.03 0.04 0.05 0.03 0.06 -0.04 -0.01 0.02 13 1 -0.05 0.17 -0.15 -0.03 0.15 -0.17 0.01 -0.07 -0.04 14 1 -0.09 -0.08 -0.08 -0.10 -0.02 -0.11 -0.01 0.15 -0.08 15 1 -0.04 -0.21 0.09 -0.01 -0.18 0.09 0.07 0.06 -0.02 16 8 0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.04 -0.01 -0.08 -0.04 0.01 0.08 0.04 -0.01 19 8 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.04 20 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1377.5935 1410.2717 1414.3477 Red. masses -- 1.4003 1.3992 1.2886 Frc consts -- 1.5657 1.6396 1.5187 IR Inten -- 1.3390 4.0238 17.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 -0.02 0.03 0.08 -0.12 2 1 -0.05 -0.03 0.05 -0.10 -0.03 0.13 -0.25 -0.08 0.47 3 1 -0.02 -0.06 0.06 -0.01 -0.13 0.09 -0.13 -0.42 0.28 4 1 0.01 -0.06 0.03 0.04 -0.12 0.10 0.11 -0.26 0.43 5 6 0.01 0.01 -0.08 0.01 -0.01 -0.04 -0.01 -0.02 0.04 6 1 0.01 0.01 0.11 -0.05 -0.02 0.08 -0.01 -0.01 -0.07 7 6 -0.05 -0.08 0.03 -0.12 0.05 0.03 0.01 -0.01 -0.01 8 1 0.35 0.49 -0.22 0.54 -0.20 -0.15 -0.06 0.01 0.01 9 6 -0.06 0.11 0.01 0.08 -0.08 0.01 -0.01 0.02 0.00 10 1 0.31 -0.44 -0.01 -0.03 0.08 -0.08 0.03 -0.04 0.00 11 1 0.13 -0.30 0.00 -0.26 0.37 0.06 0.03 -0.04 -0.01 12 6 0.03 0.01 -0.03 -0.02 0.02 0.02 0.01 -0.03 0.01 13 1 0.02 0.00 0.12 0.01 0.00 -0.08 -0.09 0.11 -0.01 14 1 0.01 -0.15 0.09 0.00 0.07 -0.01 0.03 0.11 -0.08 15 1 -0.10 -0.10 0.03 0.10 -0.02 -0.01 -0.05 0.10 0.01 16 8 -0.01 0.01 0.02 -0.02 0.01 -0.01 0.02 0.00 0.00 17 8 -0.01 -0.01 0.01 -0.01 -0.03 0.02 0.00 0.01 -0.01 18 1 0.21 0.11 -0.02 0.47 0.23 -0.03 -0.25 -0.12 0.02 19 8 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1425.7979 1431.0869 1481.5609 Red. masses -- 1.2470 1.3324 1.0501 Frc consts -- 1.4936 1.6078 1.3580 IR Inten -- 19.5214 47.2348 7.1416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 -0.05 -0.05 0.00 0.00 2 1 0.05 0.03 -0.05 0.01 0.03 0.12 0.29 0.23 0.44 3 1 0.02 0.03 -0.03 -0.07 -0.11 0.07 0.56 -0.36 0.09 4 1 -0.02 0.05 -0.05 0.01 0.04 0.13 -0.06 0.10 -0.43 5 6 0.00 0.00 0.03 -0.02 0.00 0.09 -0.03 -0.01 -0.02 6 1 0.00 0.01 -0.05 0.00 0.01 -0.12 -0.01 0.01 0.02 7 6 0.02 -0.01 0.00 0.07 -0.01 -0.03 0.01 0.00 0.00 8 1 -0.14 -0.01 0.05 -0.35 -0.02 0.11 0.00 0.01 0.01 9 6 -0.03 0.04 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.04 -0.06 0.00 -0.05 0.04 0.04 -0.01 0.00 0.00 11 1 0.08 -0.11 -0.02 0.06 -0.07 -0.02 0.01 0.01 -0.01 12 6 0.04 -0.11 0.04 -0.02 0.06 -0.03 0.00 0.00 0.00 13 1 -0.28 0.32 -0.18 0.18 -0.20 0.16 -0.03 0.03 0.00 14 1 0.03 0.31 -0.31 -0.02 -0.23 0.21 0.05 0.02 0.05 15 1 -0.11 0.48 0.01 0.03 -0.31 0.00 0.05 -0.03 -0.01 16 8 -0.02 0.00 -0.03 -0.03 0.00 -0.05 0.00 0.00 0.00 17 8 0.00 -0.02 0.02 -0.01 -0.03 0.03 0.00 0.00 0.00 18 1 0.47 0.23 -0.03 0.61 0.30 -0.04 -0.01 -0.01 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 40 41 42 A A A Frequencies -- 1495.2324 1500.6278 1509.6652 Red. masses -- 1.0504 1.0598 1.0597 Frc consts -- 1.3836 1.4061 1.4229 IR Inten -- 1.8399 3.1490 6.9002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.40 0.22 -0.04 -0.16 -0.09 0.01 -0.06 -0.04 -0.05 3 1 -0.35 -0.20 0.20 0.11 0.07 -0.07 -0.03 0.05 -0.02 4 1 -0.12 0.57 0.25 0.05 -0.22 -0.08 0.01 -0.05 0.02 5 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.03 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 7 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 8 1 0.08 0.02 -0.03 -0.04 -0.02 0.01 -0.03 0.03 0.00 9 6 0.00 0.01 -0.01 0.02 0.03 -0.05 -0.04 -0.01 0.03 10 1 0.02 -0.01 0.14 0.06 -0.02 0.58 0.00 -0.08 -0.29 11 1 -0.11 -0.08 0.05 -0.44 -0.32 0.17 0.27 0.16 -0.11 12 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 -0.02 0.00 13 1 0.02 -0.02 -0.25 -0.04 0.05 -0.23 -0.22 0.25 -0.19 14 1 -0.03 -0.11 0.07 0.09 -0.06 0.19 0.32 0.09 0.44 15 1 0.19 0.13 -0.06 0.31 0.05 -0.10 0.54 -0.09 -0.16 16 8 0.00 0.00 0.01 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 -0.05 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1519.9972 1752.7629 3024.5072 Red. masses -- 1.0554 1.0423 1.0830 Frc consts -- 1.4367 1.8866 5.8370 IR Inten -- 11.7116 16.2139 25.7256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.11 0.05 -0.07 -0.01 -0.01 0.03 -0.03 0.05 0.00 3 1 -0.11 -0.01 0.03 0.02 0.01 -0.01 -0.01 -0.03 -0.05 4 1 -0.03 0.15 0.06 0.00 0.00 -0.02 0.03 0.01 0.00 5 6 0.00 -0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 0.92 -0.17 -0.33 0.00 -0.01 0.00 7 6 -0.01 0.01 0.00 -0.03 0.01 0.01 -0.03 -0.02 -0.08 8 1 0.01 0.00 0.00 0.04 0.01 -0.02 0.32 0.17 0.92 9 6 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.02 0.19 0.00 0.00 0.00 -0.04 -0.03 0.00 11 1 -0.18 -0.03 0.04 0.00 0.01 0.00 -0.03 -0.01 -0.06 12 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.25 0.29 0.53 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.32 0.41 0.08 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 -0.14 -0.37 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3047.6050 3051.0821 3071.8083 Red. masses -- 1.0432 1.0378 1.0624 Frc consts -- 5.7088 5.6923 5.9066 IR Inten -- 4.7727 26.4754 15.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 -0.43 0.69 -0.04 0.09 -0.15 0.01 0.00 0.00 0.00 3 1 -0.08 -0.23 -0.32 0.02 0.05 0.07 0.00 0.00 0.00 4 1 0.33 0.06 0.00 -0.08 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 -0.07 0.01 0.01 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.04 10 1 0.01 0.00 0.00 0.01 0.01 0.00 0.70 0.48 -0.02 11 1 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.18 -0.08 -0.48 12 6 0.00 0.01 -0.01 -0.01 0.04 -0.03 0.01 0.00 0.00 13 1 -0.10 -0.08 -0.01 -0.41 -0.31 -0.03 -0.04 -0.03 0.00 14 1 0.07 -0.04 -0.05 0.34 -0.19 -0.23 -0.08 0.04 0.06 15 1 0.04 0.02 0.14 0.19 0.08 0.66 0.00 0.00 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3111.0700 3128.8990 3131.1168 Red. masses -- 1.1002 1.0932 1.1009 Frc consts -- 6.2738 6.3057 6.3592 IR Inten -- 2.0004 6.1957 32.4700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.06 -0.05 0.01 -0.01 -0.01 2 1 0.00 0.00 0.00 -0.26 0.43 -0.03 -0.05 0.08 -0.01 3 1 0.00 0.01 0.01 0.17 0.40 0.57 0.03 0.07 0.10 4 1 -0.01 0.00 0.00 -0.40 -0.11 0.00 -0.08 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 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 0.02 0.01 0.05 0.00 0.00 0.00 0.02 0.01 0.06 9 6 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.04 -0.02 -0.04 10 1 0.26 0.18 -0.02 -0.08 -0.06 0.01 0.25 0.17 -0.02 11 1 0.18 0.07 0.52 -0.05 -0.02 -0.14 0.19 0.07 0.55 12 6 0.03 0.04 0.05 0.01 0.01 0.01 0.01 -0.03 -0.06 13 1 -0.42 -0.32 -0.01 -0.08 -0.07 0.00 0.12 0.09 -0.01 14 1 0.17 -0.08 -0.10 -0.01 0.01 0.01 -0.40 0.23 0.26 15 1 -0.14 -0.05 -0.48 -0.02 -0.01 -0.08 0.14 0.04 0.45 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 -- 3136.1106 3165.5750 3821.5661 Red. masses -- 1.1025 1.1016 1.0683 Frc consts -- 6.3886 6.5041 9.1925 IR Inten -- 26.5259 3.7473 58.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.08 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.04 0.07 -0.01 0.02 -0.07 0.00 0.00 0.00 0.00 3 1 0.02 0.06 0.08 0.11 0.30 0.43 0.00 0.00 0.00 4 1 -0.06 -0.01 0.00 0.82 0.18 -0.02 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 0.01 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 9 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.21 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 0.03 0.22 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.08 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.49 0.39 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.50 -0.30 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.65 -0.63 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.137391255.891881755.07733 X 0.98336 -0.18090 -0.01654 Y 0.18048 0.98328 -0.02427 Z 0.02065 0.02088 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07960 0.06897 0.04935 Rotational constants (GHZ): 1.65856 1.43702 1.02830 1 imaginary frequencies ignored. Zero-point vibrational energy 421187.7 (Joules/Mol) 100.66628 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.88 144.78 176.13 255.99 276.43 (Kelvin) 306.28 336.13 362.37 393.58 468.48 485.69 568.04 680.30 837.29 894.38 977.01 1110.70 1211.62 1353.34 1386.83 1446.34 1461.54 1492.22 1526.05 1573.82 1617.75 1691.48 1727.68 1787.67 1803.22 1875.65 1914.57 1982.05 2029.06 2034.93 2051.40 2059.01 2131.63 2151.30 2159.07 2172.07 2186.93 2521.83 4351.59 4384.82 4389.82 4419.64 4476.13 4501.78 4504.97 4512.16 4554.55 5498.37 Zero-point correction= 0.160422 (Hartree/Particle) Thermal correction to Energy= 0.170968 Thermal correction to Enthalpy= 0.171912 Thermal correction to Gibbs Free Energy= 0.124127 Sum of electronic and zero-point Energies= -497.650602 Sum of electronic and thermal Energies= -497.640056 Sum of electronic and thermal Enthalpies= -497.639111 Sum of electronic and thermal Free Energies= -497.686897 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.284 37.614 100.572 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.263 Vibrational 105.507 31.652 29.318 Vibration 1 0.598 1.969 4.210 Vibration 2 0.604 1.949 3.442 Vibration 3 0.610 1.930 3.062 Vibration 4 0.628 1.869 2.350 Vibration 5 0.634 1.851 2.207 Vibration 6 0.644 1.821 2.019 Vibration 7 0.654 1.789 1.851 Vibration 8 0.664 1.760 1.718 Vibration 9 0.676 1.722 1.574 Vibration 10 0.710 1.624 1.282 Vibration 11 0.718 1.600 1.224 Vibration 12 0.762 1.481 0.982 Vibration 13 0.830 1.310 0.730 Vibration 14 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.804604D-57 -57.094418 -131.464756 Total V=0 0.494751D+17 16.694387 38.440246 Vib (Bot) 0.117616D-70 -70.929533 -163.321286 Vib (Bot) 1 0.303259D+01 0.481814 1.109417 Vib (Bot) 2 0.203917D+01 0.309454 0.712544 Vib (Bot) 3 0.166845D+01 0.222314 0.511897 Vib (Bot) 4 0.112967D+01 0.052951 0.121925 Vib (Bot) 5 0.104090D+01 0.017407 0.040082 Vib (Bot) 6 0.931922D+00 -0.030620 -0.070506 Vib (Bot) 7 0.841721D+00 -0.074832 -0.172306 Vib (Bot) 8 0.774248D+00 -0.111120 -0.255864 Vib (Bot) 9 0.705199D+00 -0.151688 -0.349276 Vib (Bot) 10 0.575375D+00 -0.240049 -0.552733 Vib (Bot) 11 0.550908D+00 -0.258921 -0.596188 Vib (Bot) 12 0.453156D+00 -0.343752 -0.791518 Vib (Bot) 13 0.355879D+00 -0.448697 -1.033163 Vib (Bot) 14 0.261337D+00 -0.582798 -1.341943 Vib (V=0) 0.723221D+03 2.859271 6.583715 Vib (V=0) 1 0.357353D+01 0.553098 1.273555 Vib (V=0) 2 0.259958D+01 0.414903 0.955348 Vib (V=0) 3 0.224176D+01 0.350590 0.807262 Vib (V=0) 4 0.173538D+01 0.239393 0.551224 Vib (V=0) 5 0.165476D+01 0.218734 0.503654 Vib (V=0) 6 0.155758D+01 0.192451 0.443134 Vib (V=0) 7 0.147903D+01 0.169976 0.391385 Vib (V=0) 8 0.142166D+01 0.152796 0.351826 Vib (V=0) 9 0.136447D+01 0.134963 0.310765 Vib (V=0) 10 0.126227D+01 0.101153 0.232912 Vib (V=0) 11 0.124398D+01 0.094812 0.218312 Vib (V=0) 12 0.117480D+01 0.069963 0.161095 Vib (V=0) 13 0.111372D+01 0.046775 0.107704 Vib (V=0) 14 0.106418D+01 0.027014 0.062203 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.554386D+06 5.743813 13.225617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000415 0.000000235 0.000000423 2 1 0.000001274 -0.000001692 -0.000001712 3 1 0.000001375 0.000000363 -0.000000003 4 1 -0.000000604 0.000002182 0.000001260 5 6 0.000002613 0.000000231 0.000004412 6 1 -0.000000985 0.000000094 -0.000006733 7 6 -0.000002208 -0.000000978 0.000000866 8 1 0.000001085 0.000000669 -0.000000945 9 6 -0.000000338 -0.000001052 -0.000000640 10 1 0.000000769 -0.000001189 0.000001634 11 1 0.000001472 0.000000522 -0.000000726 12 6 -0.000002395 -0.000001235 0.000000897 13 1 0.000000779 -0.000001247 0.000002923 14 1 -0.000000587 -0.000001029 0.000000229 15 1 0.000000623 0.000000135 0.000000322 16 8 -0.000001215 0.000002751 -0.000001278 17 8 -0.000000912 -0.000000503 0.000000745 18 1 -0.000000894 -0.000000183 -0.000000558 19 8 0.000000469 -0.000000746 -0.000003517 20 8 -0.000000735 0.000002671 0.000002402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000001675 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004158 RMS 0.000001451 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 --- -0.10527 0.00139 0.00228 0.00317 0.00439 Eigenvalues --- 0.00531 0.00941 0.01469 0.02786 0.03099 Eigenvalues --- 0.03555 0.03840 0.04061 0.04383 0.04438 Eigenvalues --- 0.04597 0.04714 0.04998 0.06579 0.07009 Eigenvalues --- 0.07280 0.10277 0.11054 0.12252 0.12367 Eigenvalues --- 0.12647 0.13124 0.14197 0.14820 0.15476 Eigenvalues --- 0.16247 0.17367 0.19184 0.20613 0.22923 Eigenvalues --- 0.24653 0.27422 0.28782 0.29210 0.30255 Eigenvalues --- 0.30556 0.32393 0.33531 0.33617 0.33737 Eigenvalues --- 0.34031 0.34349 0.34580 0.34766 0.34876 Eigenvalues --- 0.35351 0.35756 0.46461 0.52373 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A35 1 -0.76194 0.55326 0.18613 -0.09586 0.07521 A13 D5 R7 D2 D8 1 0.07176 -0.06938 -0.06754 -0.06069 -0.05610 Angle between quadratic step and forces= 70.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027196 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R2 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R3 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R4 2.83369 0.00000 0.00000 0.00000 0.00000 2.83369 R5 2.48362 0.00000 0.00000 0.00001 0.00001 2.48363 R6 2.91779 0.00000 0.00000 0.00000 0.00000 2.91779 R7 2.60470 0.00000 0.00000 0.00000 0.00000 2.60470 R8 2.39916 0.00000 0.00000 0.00002 0.00002 2.39919 R9 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R10 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R11 2.67796 0.00000 0.00000 0.00000 0.00000 2.67796 R12 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.87984 0.00000 0.00000 0.00001 0.00001 2.87985 R15 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R16 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R17 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R18 2.68785 0.00000 0.00000 0.00000 0.00000 2.68785 R19 1.82115 0.00000 0.00000 0.00000 0.00000 1.82115 R20 2.63370 0.00000 0.00000 0.00001 0.00001 2.63371 A1 1.89450 0.00000 0.00000 0.00002 0.00002 1.89452 A2 1.89063 0.00000 0.00000 -0.00001 -0.00001 1.89061 A3 1.92797 0.00000 0.00000 -0.00002 -0.00002 1.92795 A4 1.90205 0.00000 0.00000 -0.00001 -0.00001 1.90204 A5 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A6 1.93958 0.00000 0.00000 0.00001 0.00001 1.93960 A7 1.93619 0.00000 0.00000 0.00010 0.00010 1.93629 A8 2.08052 0.00000 0.00000 0.00002 0.00002 2.08054 A9 2.03972 0.00000 0.00000 -0.00002 -0.00002 2.03971 A10 1.52929 0.00000 0.00000 -0.00001 -0.00001 1.52927 A11 1.92677 0.00000 0.00000 -0.00008 -0.00008 1.92669 A12 1.88528 0.00000 0.00000 -0.00001 -0.00001 1.88528 A13 2.32904 0.00000 0.00000 -0.00001 -0.00001 2.32903 A14 1.84851 0.00000 0.00000 0.00000 0.00000 1.84852 A15 2.05779 0.00000 0.00000 0.00002 0.00002 2.05781 A16 1.80831 0.00000 0.00000 -0.00002 -0.00002 1.80829 A17 1.93275 0.00000 0.00000 -0.00002 -0.00002 1.93273 A18 1.91131 0.00000 0.00000 -0.00001 -0.00001 1.91130 A19 1.89833 0.00000 0.00000 0.00003 0.00003 1.89836 A20 1.87173 0.00000 0.00000 -0.00001 -0.00001 1.87172 A21 1.90403 0.00000 0.00000 0.00002 0.00002 1.90405 A22 1.96641 0.00000 0.00000 0.00000 0.00000 1.96640 A23 1.87075 0.00000 0.00000 0.00000 0.00000 1.87075 A24 1.92099 0.00000 0.00000 -0.00003 -0.00003 1.92096 A25 1.92672 0.00000 0.00000 0.00002 0.00002 1.92674 A26 1.94210 0.00000 0.00000 0.00004 0.00004 1.94214 A27 1.92820 0.00000 0.00000 -0.00001 -0.00001 1.92820 A28 1.94457 0.00000 0.00000 -0.00001 -0.00001 1.94456 A29 1.87761 0.00000 0.00000 -0.00001 -0.00001 1.87761 A30 1.88857 0.00000 0.00000 -0.00001 -0.00001 1.88857 A31 1.88023 0.00000 0.00000 0.00000 0.00000 1.88023 A32 1.92867 0.00000 0.00000 -0.00001 -0.00001 1.92866 A33 1.75600 0.00000 0.00000 0.00000 0.00000 1.75600 A34 1.81618 0.00000 0.00000 -0.00002 -0.00002 1.81617 A35 1.62950 0.00000 0.00000 -0.00001 -0.00001 1.62948 D1 -2.93290 0.00000 0.00000 -0.00072 -0.00072 -2.93362 D2 -1.19842 0.00000 0.00000 -0.00066 -0.00066 -1.19908 D3 1.12077 0.00000 0.00000 -0.00068 -0.00068 1.12009 D4 -0.84910 0.00000 0.00000 -0.00070 -0.00070 -0.84980 D5 0.88539 0.00000 0.00000 -0.00065 -0.00065 0.88474 D6 -3.07861 0.00000 0.00000 -0.00066 -0.00066 -3.07928 D7 1.25127 0.00000 0.00000 -0.00070 -0.00070 1.25058 D8 2.98575 0.00000 0.00000 -0.00064 -0.00064 2.98511 D9 -0.97824 0.00000 0.00000 -0.00066 -0.00066 -0.97890 D10 2.21047 0.00000 0.00000 0.00010 0.00010 2.21057 D11 0.10799 0.00000 0.00000 0.00007 0.00007 0.10806 D12 -1.78312 0.00000 0.00000 0.00009 0.00009 -1.78303 D13 -0.45168 0.00000 0.00000 -0.00021 -0.00021 -0.45189 D14 1.72272 0.00000 0.00000 -0.00023 -0.00023 1.72249 D15 -2.46290 0.00000 0.00000 -0.00019 -0.00019 -2.46310 D16 1.51594 0.00000 0.00000 -0.00010 -0.00010 1.51584 D17 -2.59285 0.00000 0.00000 -0.00011 -0.00011 -2.59296 D18 -0.49529 0.00000 0.00000 -0.00008 -0.00008 -0.49537 D19 -2.83537 0.00000 0.00000 -0.00019 -0.00019 -2.83556 D20 -0.66097 0.00000 0.00000 -0.00021 -0.00021 -0.66118 D21 1.43659 0.00000 0.00000 -0.00017 -0.00017 1.43641 D22 0.84099 0.00000 0.00000 -0.00017 -0.00017 0.84082 D23 -1.39310 0.00000 0.00000 -0.00022 -0.00022 -1.39331 D24 -3.03835 0.00000 0.00000 -0.00017 -0.00017 -3.03852 D25 0.33244 0.00000 0.00000 -0.00003 -0.00003 0.33242 D26 3.06395 0.00000 0.00000 0.00008 0.00008 3.06403 D27 1.04332 0.00000 0.00000 0.00007 0.00007 1.04339 D28 -1.10287 0.00000 0.00000 0.00003 0.00003 -1.10283 D29 -1.08721 0.00000 0.00000 0.00008 0.00008 -1.08713 D30 -3.10784 0.00000 0.00000 0.00007 0.00007 -3.10777 D31 1.02916 0.00000 0.00000 0.00003 0.00003 1.02919 D32 1.01391 0.00000 0.00000 0.00007 0.00007 1.01398 D33 -1.00672 0.00000 0.00000 0.00006 0.00006 -1.00666 D34 3.13028 0.00000 0.00000 0.00002 0.00002 3.13030 D35 0.76186 0.00000 0.00000 0.00009 0.00009 0.76195 D36 -1.20418 0.00000 0.00000 0.00010 0.00010 -1.20408 D37 2.96469 0.00000 0.00000 0.00011 0.00011 2.96480 D38 1.15395 0.00000 0.00000 -0.00013 -0.00013 1.15382 D39 -3.04476 0.00000 0.00000 -0.00012 -0.00012 -3.04488 D40 -0.95539 0.00000 0.00000 -0.00014 -0.00014 -0.95553 D41 -3.04116 0.00000 0.00000 -0.00016 -0.00016 -3.04132 D42 -0.95669 0.00000 0.00000 -0.00015 -0.00015 -0.95684 D43 1.13269 0.00000 0.00000 -0.00017 -0.00017 1.13251 D44 -0.97951 0.00000 0.00000 -0.00017 -0.00017 -0.97967 D45 1.10497 0.00000 0.00000 -0.00016 -0.00016 1.10481 D46 -3.08885 0.00000 0.00000 -0.00018 -0.00018 -3.08902 D47 1.90093 0.00000 0.00000 0.00029 0.00029 1.90121 D48 -0.61898 0.00000 0.00000 -0.00004 -0.00004 -0.61902 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-5.406704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4995 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3143 -DE/DX = 0.0 ! ! R6 R(5,7) 1.544 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3783 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2696 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5162 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4171 -DE/DX = 0.0 ! ! R12 R(9,10) 1.091 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0893 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5239 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0914 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4223 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9637 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5471 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3249 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4645 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9792 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.3405 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.1298 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9354 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.2051 -DE/DX = 0.0 ! ! A9 A(1,5,16) 116.8676 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.6217 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.3958 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.0188 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.4441 -DE/DX = 0.0 ! ! A14 A(5,7,8) 105.9121 -DE/DX = 0.0 ! ! A15 A(5,7,9) 117.9029 -DE/DX = 0.0 ! ! A16 A(5,7,19) 103.6085 -DE/DX = 0.0 ! ! A17 A(8,7,9) 110.7384 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.5102 -DE/DX = 0.0 ! ! A19 A(9,7,19) 108.7664 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.2421 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.0931 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.6668 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.186 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0647 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.3927 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.2741 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.478 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.4158 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.5793 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2073 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.7294 -DE/DX = 0.0 ! ! A32 A(5,16,17) 110.5047 -DE/DX = 0.0 ! ! A33 A(16,17,18) 100.6114 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.0596 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.3633 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -168.0427 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -68.6643 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 64.2153 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.6496 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 50.7288 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -176.3916 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 71.6927 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 171.0712 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -56.0493 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 126.6506 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 6.1873 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -102.1651 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -25.8793 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 98.7046 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -141.114 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 86.8569 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -148.5592 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -28.3779 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -162.4549 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -37.871 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 82.3104 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 48.1851 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) -79.8186 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -174.0847 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 19.0476 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 175.5515 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) 59.7779 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -63.1895 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -62.2927 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -178.0663 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 58.9663 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) 58.0927 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -57.6809 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 179.3517 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 43.6516 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -68.9946 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 169.864 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 66.1166 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -174.4519 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -54.7397 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -174.2456 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -54.8142 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 64.8981 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -56.1215 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 63.3099 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) -176.9778 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 108.9151 -DE/DX = 0.0 ! ! 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