Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9388584/Gau-172527.inp" -scrdir="/scratch/9388584/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 172532. 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 27-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=2-ma-14-ts03-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) 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; ---- M003 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.98564 1.56039 -0.12259 1 1.32672 1.84464 -1.1267 1 0.02973 2.05957 0.06955 1 1.7114 1.9346 0.60838 6 0.8476 0.03561 0.00512 6 -0.28997 -0.52822 -0.89789 1 -0.00776 -1.50981 -1.29571 1 -0.49591 0.12417 -1.75637 6 -1.50547 -0.66972 0.03664 1 -0.80891 -0.52399 1.10443 1 -1.88593 -1.69145 0.12991 6 -2.60139 0.36959 -0.024 1 -3.14933 0.28102 -0.9761 1 -3.32868 0.24015 0.78573 1 -2.20571 1.3896 0.02961 6 2.19491 -0.65229 -0.23863 1 2.10304 -1.73452 -0.09754 1 2.54725 -0.45931 -1.26017 1 2.95276 -0.27808 0.45927 8 0.42792 -0.29609 1.34673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5363 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.558 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5323 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4443 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0961 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2832 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5116 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1021 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0961 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0954 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0953 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2733 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4127 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1556 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.7762 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0574 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.0566 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.1227 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.6916 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 109.3446 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 112.7891 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 104.0699 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 107.4672 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 110.271 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 112.0348 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 104.9436 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2589 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.9523 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 112.4059 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 93.7894 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.3311 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 119.0002 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 102.9348 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4176 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 113.1624 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 109.8688 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.7308 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 112.1106 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.3874 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.2603 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.2703 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.4479 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.5696 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.6948 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.6942 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.2596 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.0954 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -66.4303 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 60.4752 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 178.6819 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.1845 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -178.9101 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -60.7034 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.4483 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -59.6463 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 58.5604 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 144.2233 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 24.8377 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -97.4125 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 18.4551 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -100.9305 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 136.8194 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -97.7089 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 142.9056 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 20.6554 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 177.1793 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -62.4706 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 57.2913 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -56.2845 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 64.0656 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -176.1725 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 57.8349 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 178.1851 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -62.0531 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -13.6646 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -119.6952 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 102.2136 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 104.9148 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -1.1158 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -139.207 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -135.6734 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 118.2961 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) -19.7952 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 69.4127 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -171.5035 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -49.7542 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) 176.0894 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) -64.8268 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) 56.9224 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -69.1363 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 49.9475 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 171.6967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 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 0.985638 1.560385 -0.122591 2 1 0 1.326722 1.844641 -1.126695 3 1 0 0.029733 2.059569 0.069551 4 1 0 1.711396 1.934604 0.608375 5 6 0 0.847604 0.035608 0.005119 6 6 0 -0.289966 -0.528224 -0.897893 7 1 0 -0.007761 -1.509810 -1.295713 8 1 0 -0.495906 0.124169 -1.756365 9 6 0 -1.505474 -0.669718 0.036636 10 1 0 -0.808906 -0.523991 1.104429 11 1 0 -1.885928 -1.691449 0.129910 12 6 0 -2.601393 0.369586 -0.023999 13 1 0 -3.149330 0.281017 -0.976096 14 1 0 -3.328677 0.240146 0.785731 15 1 0 -2.205713 1.389601 0.029611 16 6 0 2.194914 -0.652286 -0.238628 17 1 0 2.103045 -1.734520 -0.097543 18 1 0 2.547247 -0.459307 -1.260174 19 1 0 2.952758 -0.278075 0.459270 20 8 0 0.427922 -0.296088 1.346731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097891 0.000000 3 H 1.095380 1.777464 0.000000 4 H 1.095936 1.779476 1.770293 0.000000 5 C 1.536329 2.187043 2.183915 2.171691 0.000000 6 C 2.567206 2.880368 2.781156 3.512807 1.558012 7 H 3.433534 3.614105 3.821756 4.294769 2.193657 8 H 2.631902 2.584276 2.712202 3.707000 2.217135 9 C 3.347290 3.961903 3.131605 4.178233 2.456716 10 H 3.011742 3.892202 2.906728 3.555655 2.065347 11 H 4.345581 4.940051 4.212308 5.130100 3.235815 12 C 3.780809 4.338411 3.128517 4.631342 3.465252 13 H 4.411713 4.743695 3.789864 5.373226 4.122922 14 H 4.602325 5.282473 3.886146 5.320242 4.253530 15 H 3.199540 3.744623 2.334025 3.996966 3.340156 16 C 2.524228 2.788739 3.483840 2.764634 1.532271 17 H 3.479314 3.804238 4.326853 3.756884 2.172562 18 H 2.794973 2.610685 3.801418 3.149751 2.175935 19 H 2.754643 3.108891 3.763049 2.541488 2.176310 20 O 2.432375 3.392403 2.709034 2.677398 1.444326 6 7 8 9 10 6 C 0.000000 7 H 1.096089 0.000000 8 H 1.097726 1.766458 0.000000 9 C 1.539748 2.173489 2.205524 0.000000 10 H 2.068480 2.715576 2.949953 1.283209 0.000000 11 H 2.226335 2.364932 2.964231 1.094248 1.863497 12 C 2.629154 3.446203 2.737590 1.511578 2.298878 13 H 2.972701 3.630244 2.770213 2.152158 3.233297 14 H 3.557913 4.292230 3.807925 2.170959 2.652305 15 H 2.865031 3.872217 2.777493 2.175127 2.601565 16 C 2.573840 2.589315 3.185423 3.710653 3.292901 17 H 2.796822 2.437541 3.600134 3.764733 3.374845 18 H 2.861079 2.762768 3.138061 4.260345 4.106007 19 H 3.524163 3.655381 4.118752 4.495313 3.824503 20 O 2.368034 2.940315 3.264855 2.365157 1.280778 11 12 13 14 15 11 H 0.000000 12 C 2.187108 0.000000 13 H 2.590378 1.102074 0.000000 14 H 2.498537 1.096065 1.771403 0.000000 15 H 3.099224 1.095385 1.769412 1.775954 0.000000 16 C 4.227168 4.908650 5.475021 5.688216 4.858680 17 H 3.995685 5.154067 5.694005 5.846630 5.323692 18 H 4.806615 5.359448 5.751501 6.261106 5.260479 19 H 5.051632 5.612629 6.293516 6.311225 5.438343 20 O 2.963374 3.390984 4.304104 3.835923 3.392991 16 17 18 19 20 16 C 0.000000 17 H 1.095251 0.000000 18 H 1.097696 1.781908 0.000000 19 H 1.096094 1.775749 1.775886 0.000000 20 O 2.400521 2.638380 3.363649 2.676324 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.985638 1.560385 -0.122591 2 1 0 1.326722 1.844641 -1.126695 3 1 0 0.029733 2.059569 0.069551 4 1 0 1.711396 1.934604 0.608375 5 6 0 0.847604 0.035608 0.005119 6 6 0 -0.289966 -0.528224 -0.897893 7 1 0 -0.007761 -1.509810 -1.295713 8 1 0 -0.495906 0.124169 -1.756365 9 6 0 -1.505474 -0.669718 0.036636 10 1 0 -0.808906 -0.523991 1.104429 11 1 0 -1.885928 -1.691449 0.129910 12 6 0 -2.601393 0.369586 -0.023999 13 1 0 -3.149330 0.281017 -0.976096 14 1 0 -3.328677 0.240146 0.785731 15 1 0 -2.205713 1.389601 0.029611 16 6 0 2.194914 -0.652286 -0.238628 17 1 0 2.103045 -1.734520 -0.097543 18 1 0 2.547247 -0.459307 -1.260174 19 1 0 2.952758 -0.278075 0.459270 20 8 0 0.427922 -0.296088 1.346731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2475897 1.7071351 1.6095835 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.8319569612 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 = 330.8195123622 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.67D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 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) = -311.619346779 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0071 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.10992771D+03 **** Warning!!: The largest beta MO coefficient is 0.10743660D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 5.36D-14 1.59D-09 XBig12= 1.46D-01 1.46D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 6.94D-03 2.07D-02. 57 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 2.08D-04 2.48D-03. 57 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 2.92D-06 1.67D-04. 57 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 3.31D-08 1.58D-05. 57 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 4.26D-10 1.96D-06. 57 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 4.83D-12 2.41D-07. 37 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 5.11D-14 1.67D-08. 17 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 1.11D-14 6.33D-09. 16 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 1.09D-14 9.12D-09. 7 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 4.11D-15 3.31D-09. 6 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 4.81D-15 4.78D-09. 6 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 5.24D-15 4.55D-09. 6 vectors produced by pass 13 Test12= 5.36D-14 1.59D-09 XBig12= 5.30D-15 4.00D-09. 6 vectors produced by pass 14 Test12= 5.36D-14 1.59D-09 XBig12= 1.48D-14 5.95D-09. 6 vectors produced by pass 15 Test12= 5.36D-14 1.59D-09 XBig12= 7.75D-15 5.03D-09. 6 vectors produced by pass 16 Test12= 5.36D-14 1.59D-09 XBig12= 2.45D-14 7.74D-09. 6 vectors produced by pass 17 Test12= 5.36D-14 1.59D-09 XBig12= 1.33D-14 5.70D-09. 6 vectors produced by pass 18 Test12= 5.36D-14 1.59D-09 XBig12= 1.71D-14 7.73D-09. 4 vectors produced by pass 19 Test12= 5.36D-14 1.59D-09 XBig12= 5.95D-15 3.54D-09. 4 vectors produced by pass 20 Test12= 5.36D-14 1.59D-09 XBig12= 7.19D-15 3.74D-09. 4 vectors produced by pass 21 Test12= 5.36D-14 1.59D-09 XBig12= 1.68D-14 7.51D-09. 1 vectors produced by pass 22 Test12= 5.36D-14 1.59D-09 XBig12= 1.76D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 537 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.25464 -10.34161 -10.31696 -10.29105 -10.29077 Alpha occ. eigenvalues -- -10.27234 -10.27082 -1.10028 -0.90061 -0.86677 Alpha occ. eigenvalues -- -0.79435 -0.78385 -0.69930 -0.62608 -0.59823 Alpha occ. eigenvalues -- -0.55925 -0.54065 -0.50936 -0.50506 -0.50193 Alpha occ. eigenvalues -- -0.47773 -0.47027 -0.45645 -0.43659 -0.42674 Alpha occ. eigenvalues -- -0.42606 -0.39378 -0.34927 -0.32888 Alpha virt. eigenvalues -- 0.02907 0.03625 0.03857 0.04163 0.05084 Alpha virt. eigenvalues -- 0.05513 0.05723 0.06268 0.06465 0.07570 Alpha virt. eigenvalues -- 0.07850 0.08253 0.08977 0.10526 0.11196 Alpha virt. eigenvalues -- 0.11446 0.11722 0.12385 0.12396 0.12825 Alpha virt. eigenvalues -- 0.13308 0.13710 0.14193 0.14436 0.14816 Alpha virt. eigenvalues -- 0.15163 0.15736 0.16307 0.16944 0.17315 Alpha virt. eigenvalues -- 0.17600 0.17951 0.18661 0.19242 0.20087 Alpha virt. eigenvalues -- 0.20627 0.21090 0.22152 0.22575 0.23055 Alpha virt. eigenvalues -- 0.23921 0.23981 0.24303 0.25217 0.26102 Alpha virt. eigenvalues -- 0.26752 0.27297 0.28126 0.28446 0.28834 Alpha virt. eigenvalues -- 0.29202 0.30065 0.30810 0.31441 0.32017 Alpha virt. eigenvalues -- 0.32212 0.32634 0.33299 0.33679 0.33868 Alpha virt. eigenvalues -- 0.34605 0.34949 0.35382 0.35758 0.36283 Alpha virt. eigenvalues -- 0.36743 0.37211 0.37602 0.38170 0.38547 Alpha virt. eigenvalues -- 0.38668 0.38892 0.39432 0.40456 0.40529 Alpha virt. eigenvalues -- 0.41126 0.41345 0.41760 0.41937 0.42359 Alpha virt. eigenvalues -- 0.42662 0.42973 0.44067 0.44235 0.44698 Alpha virt. eigenvalues -- 0.45486 0.45740 0.46500 0.46886 0.47345 Alpha virt. eigenvalues -- 0.47748 0.48319 0.48887 0.49758 0.50258 Alpha virt. eigenvalues -- 0.50847 0.51126 0.51803 0.52842 0.53284 Alpha virt. eigenvalues -- 0.53860 0.54485 0.54827 0.55211 0.55746 Alpha virt. eigenvalues -- 0.56187 0.56213 0.56507 0.57924 0.58230 Alpha virt. eigenvalues -- 0.59134 0.59838 0.60566 0.61199 0.61295 Alpha virt. eigenvalues -- 0.61864 0.62243 0.62522 0.63775 0.64449 Alpha virt. eigenvalues -- 0.65581 0.65672 0.66352 0.66747 0.67979 Alpha virt. eigenvalues -- 0.68585 0.69942 0.71188 0.71434 0.71630 Alpha virt. eigenvalues -- 0.73335 0.74172 0.74863 0.75259 0.75528 Alpha virt. eigenvalues -- 0.76552 0.77561 0.78388 0.78886 0.79433 Alpha virt. eigenvalues -- 0.79745 0.80346 0.80775 0.81752 0.82197 Alpha virt. eigenvalues -- 0.82565 0.83150 0.83551 0.84358 0.84957 Alpha virt. eigenvalues -- 0.85633 0.86055 0.86726 0.87095 0.87974 Alpha virt. eigenvalues -- 0.88375 0.89138 0.89871 0.90728 0.91071 Alpha virt. eigenvalues -- 0.92508 0.92765 0.93894 0.94218 0.95004 Alpha virt. eigenvalues -- 0.95262 0.95771 0.96965 0.97495 0.98129 Alpha virt. eigenvalues -- 0.98675 0.99262 0.99430 1.00478 1.01129 Alpha virt. eigenvalues -- 1.01885 1.02489 1.03383 1.04242 1.04960 Alpha virt. eigenvalues -- 1.05456 1.06321 1.07082 1.08481 1.08675 Alpha virt. eigenvalues -- 1.08988 1.09931 1.10136 1.11718 1.12252 Alpha virt. eigenvalues -- 1.12358 1.13500 1.14308 1.14583 1.15257 Alpha virt. eigenvalues -- 1.15324 1.17009 1.17400 1.18109 1.18988 Alpha virt. eigenvalues -- 1.19237 1.20129 1.21278 1.21570 1.22723 Alpha virt. eigenvalues -- 1.23952 1.24478 1.24935 1.25626 1.26026 Alpha virt. eigenvalues -- 1.26949 1.27556 1.28725 1.29591 1.30142 Alpha virt. eigenvalues -- 1.30869 1.31982 1.32999 1.33870 1.34720 Alpha virt. eigenvalues -- 1.35793 1.36498 1.37773 1.38619 1.39161 Alpha virt. eigenvalues -- 1.39776 1.41120 1.41727 1.41799 1.43127 Alpha virt. eigenvalues -- 1.44009 1.44686 1.45630 1.45827 1.46913 Alpha virt. eigenvalues -- 1.47492 1.47785 1.48237 1.49311 1.50810 Alpha virt. eigenvalues -- 1.51846 1.52489 1.53404 1.54442 1.55217 Alpha virt. eigenvalues -- 1.55598 1.56907 1.57495 1.58301 1.58723 Alpha virt. eigenvalues -- 1.58889 1.59507 1.59791 1.60450 1.61066 Alpha virt. eigenvalues -- 1.61832 1.62540 1.63357 1.63762 1.64949 Alpha virt. eigenvalues -- 1.65832 1.66332 1.67294 1.67991 1.68531 Alpha virt. eigenvalues -- 1.68928 1.70011 1.70752 1.70924 1.71773 Alpha virt. eigenvalues -- 1.72782 1.73178 1.73926 1.75079 1.76174 Alpha virt. eigenvalues -- 1.76622 1.77622 1.78457 1.79194 1.79997 Alpha virt. eigenvalues -- 1.81402 1.82914 1.83788 1.84467 1.84640 Alpha virt. eigenvalues -- 1.86034 1.86813 1.87333 1.87948 1.89615 Alpha virt. eigenvalues -- 1.90789 1.91811 1.92196 1.92680 1.94603 Alpha virt. eigenvalues -- 1.95388 1.96096 1.97072 1.98520 1.99479 Alpha virt. eigenvalues -- 2.00166 2.01359 2.02360 2.03032 2.03452 Alpha virt. eigenvalues -- 2.04614 2.05425 2.07562 2.08384 2.09208 Alpha virt. eigenvalues -- 2.09741 2.10764 2.11677 2.13121 2.13716 Alpha virt. eigenvalues -- 2.14763 2.15116 2.17057 2.18459 2.19165 Alpha virt. eigenvalues -- 2.20195 2.21898 2.22898 2.23495 2.23847 Alpha virt. eigenvalues -- 2.25043 2.26159 2.27965 2.29591 2.30399 Alpha virt. eigenvalues -- 2.32831 2.33805 2.35162 2.36356 2.36985 Alpha virt. eigenvalues -- 2.39042 2.41804 2.42144 2.43526 2.45927 Alpha virt. eigenvalues -- 2.46936 2.49139 2.53469 2.55135 2.59249 Alpha virt. eigenvalues -- 2.61677 2.62437 2.67241 2.70753 2.73009 Alpha virt. eigenvalues -- 2.73821 2.79045 2.82703 2.84467 2.87262 Alpha virt. eigenvalues -- 2.88724 2.91866 2.94759 2.97172 3.01623 Alpha virt. eigenvalues -- 3.02762 3.06403 3.09811 3.11840 3.13443 Alpha virt. eigenvalues -- 3.16285 3.18302 3.20322 3.23534 3.24459 Alpha virt. eigenvalues -- 3.26842 3.28558 3.30865 3.33033 3.34070 Alpha virt. eigenvalues -- 3.35170 3.36859 3.37053 3.37859 3.39116 Alpha virt. eigenvalues -- 3.40352 3.41430 3.43709 3.44375 3.45014 Alpha virt. eigenvalues -- 3.46929 3.47776 3.49064 3.49760 3.51237 Alpha virt. eigenvalues -- 3.51628 3.52526 3.52873 3.54296 3.56163 Alpha virt. eigenvalues -- 3.57035 3.57785 3.58294 3.59315 3.61164 Alpha virt. eigenvalues -- 3.62003 3.63697 3.64496 3.65011 3.66063 Alpha virt. eigenvalues -- 3.66224 3.68251 3.68460 3.70261 3.72121 Alpha virt. eigenvalues -- 3.73465 3.74087 3.76188 3.77602 3.78623 Alpha virt. eigenvalues -- 3.78875 3.80112 3.81065 3.82305 3.83871 Alpha virt. eigenvalues -- 3.84958 3.85318 3.86335 3.88274 3.89446 Alpha virt. eigenvalues -- 3.90186 3.91202 3.92185 3.93592 3.94063 Alpha virt. eigenvalues -- 3.95662 3.97010 3.97550 3.99666 4.00633 Alpha virt. eigenvalues -- 4.01511 4.02502 4.03240 4.04329 4.05258 Alpha virt. eigenvalues -- 4.05937 4.06856 4.07921 4.10243 4.11376 Alpha virt. eigenvalues -- 4.12661 4.13874 4.14371 4.17735 4.18728 Alpha virt. eigenvalues -- 4.19215 4.21195 4.23321 4.24058 4.24538 Alpha virt. eigenvalues -- 4.27158 4.29015 4.30268 4.31034 4.32282 Alpha virt. eigenvalues -- 4.33721 4.37189 4.39365 4.39809 4.40923 Alpha virt. eigenvalues -- 4.42515 4.44829 4.45474 4.46048 4.48087 Alpha virt. eigenvalues -- 4.50857 4.51561 4.53242 4.55364 4.55957 Alpha virt. eigenvalues -- 4.58025 4.58923 4.60094 4.61404 4.62460 Alpha virt. eigenvalues -- 4.64488 4.64991 4.66039 4.67252 4.67635 Alpha virt. eigenvalues -- 4.69903 4.72151 4.72509 4.74402 4.76924 Alpha virt. eigenvalues -- 4.77635 4.79399 4.82148 4.84311 4.85511 Alpha virt. eigenvalues -- 4.86845 4.89317 4.90514 4.91771 4.93598 Alpha virt. eigenvalues -- 4.94368 4.96263 4.97176 4.98363 5.00296 Alpha virt. eigenvalues -- 5.01183 5.02343 5.02789 5.04256 5.05540 Alpha virt. eigenvalues -- 5.07524 5.09200 5.11129 5.13673 5.14535 Alpha virt. eigenvalues -- 5.14699 5.16156 5.17197 5.19928 5.22122 Alpha virt. eigenvalues -- 5.22731 5.23538 5.25888 5.28017 5.28965 Alpha virt. eigenvalues -- 5.31187 5.32004 5.35860 5.36197 5.38894 Alpha virt. eigenvalues -- 5.39962 5.41388 5.42716 5.45815 5.46503 Alpha virt. eigenvalues -- 5.47662 5.49727 5.52139 5.52984 5.53913 Alpha virt. eigenvalues -- 5.56958 5.57867 5.61420 5.64239 5.67648 Alpha virt. eigenvalues -- 5.75405 5.77051 5.79102 5.80519 5.82129 Alpha virt. eigenvalues -- 5.86342 5.88087 5.91348 5.93110 5.94359 Alpha virt. eigenvalues -- 5.95002 5.97988 5.99856 6.03564 6.06579 Alpha virt. eigenvalues -- 6.09933 6.14279 6.22990 6.32114 6.37501 Alpha virt. eigenvalues -- 6.47390 6.53777 6.56335 6.56813 6.59302 Alpha virt. eigenvalues -- 6.63185 6.68608 6.73167 6.74770 6.76288 Alpha virt. eigenvalues -- 6.82568 6.85422 6.95231 7.12473 7.22225 Alpha virt. eigenvalues -- 7.23261 7.52399 7.57104 7.73292 8.01566 Alpha virt. eigenvalues -- 15.31804 16.72723 17.53242 17.71312 18.37164 Alpha virt. eigenvalues -- 18.96322 19.23230 Beta occ. eigenvalues -- -19.24136 -10.34176 -10.31000 -10.29121 -10.29094 Beta occ. eigenvalues -- -10.27215 -10.27084 -1.06844 -0.88693 -0.85997 Beta occ. eigenvalues -- -0.79218 -0.78334 -0.68610 -0.61855 -0.56999 Beta occ. eigenvalues -- -0.55311 -0.53660 -0.50498 -0.50208 -0.49198 Beta occ. eigenvalues -- -0.47469 -0.46549 -0.44613 -0.43459 -0.42362 Beta occ. eigenvalues -- -0.41008 -0.37894 -0.33603 Beta virt. eigenvalues -- -0.04773 0.03021 0.03693 0.03910 0.04220 Beta virt. eigenvalues -- 0.05162 0.05603 0.05756 0.06304 0.06507 Beta virt. eigenvalues -- 0.07611 0.07904 0.08308 0.09006 0.10662 Beta virt. eigenvalues -- 0.11285 0.11505 0.11818 0.12423 0.12449 Beta virt. eigenvalues -- 0.12872 0.13363 0.13741 0.14253 0.14472 Beta virt. eigenvalues -- 0.14892 0.15265 0.15795 0.16371 0.16996 Beta virt. eigenvalues -- 0.17394 0.17644 0.18046 0.18756 0.19328 Beta virt. eigenvalues -- 0.20193 0.20709 0.21279 0.22219 0.22707 Beta virt. eigenvalues -- 0.23334 0.24075 0.24168 0.24502 0.25264 Beta virt. eigenvalues -- 0.26396 0.26881 0.27450 0.28399 0.28613 Beta virt. eigenvalues -- 0.29003 0.29361 0.30154 0.30914 0.31595 Beta virt. eigenvalues -- 0.32173 0.32366 0.32673 0.33486 0.33792 Beta virt. eigenvalues -- 0.33941 0.34787 0.35025 0.35467 0.35918 Beta virt. eigenvalues -- 0.36513 0.36845 0.37404 0.37715 0.38225 Beta virt. eigenvalues -- 0.38649 0.38890 0.38982 0.39605 0.40556 Beta virt. eigenvalues -- 0.40679 0.41225 0.41406 0.41839 0.42115 Beta virt. eigenvalues -- 0.42460 0.42786 0.43083 0.44252 0.44369 Beta virt. eigenvalues -- 0.44822 0.45640 0.45892 0.46557 0.46990 Beta virt. eigenvalues -- 0.47474 0.47925 0.48519 0.48972 0.49967 Beta virt. eigenvalues -- 0.50358 0.50981 0.51184 0.51818 0.53028 Beta virt. eigenvalues -- 0.53410 0.53949 0.54531 0.54849 0.55298 Beta virt. eigenvalues -- 0.55822 0.56224 0.56373 0.56636 0.58000 Beta virt. eigenvalues -- 0.58344 0.59185 0.59947 0.60693 0.61300 Beta virt. eigenvalues -- 0.61477 0.61925 0.62523 0.62637 0.63935 Beta virt. eigenvalues -- 0.64539 0.65657 0.65899 0.66400 0.67075 Beta virt. eigenvalues -- 0.68062 0.68833 0.69998 0.71258 0.71550 Beta virt. eigenvalues -- 0.71713 0.73426 0.74235 0.74936 0.75340 Beta virt. eigenvalues -- 0.75542 0.76632 0.77755 0.78437 0.78987 Beta virt. eigenvalues -- 0.79557 0.79812 0.80422 0.80831 0.81833 Beta virt. eigenvalues -- 0.82253 0.82654 0.83307 0.83622 0.84450 Beta virt. eigenvalues -- 0.85019 0.85715 0.86121 0.86773 0.87180 Beta virt. eigenvalues -- 0.88029 0.88429 0.89208 0.89907 0.90768 Beta virt. eigenvalues -- 0.91134 0.92661 0.92798 0.94048 0.94331 Beta virt. eigenvalues -- 0.95091 0.95291 0.95895 0.97168 0.97557 Beta virt. eigenvalues -- 0.98214 0.98879 0.99383 0.99572 1.00540 Beta virt. eigenvalues -- 1.01193 1.01966 1.02547 1.03449 1.04329 Beta virt. eigenvalues -- 1.05078 1.05523 1.06412 1.07196 1.08561 Beta virt. eigenvalues -- 1.08838 1.09059 1.10015 1.10289 1.11777 Beta virt. eigenvalues -- 1.12330 1.12464 1.13552 1.14376 1.14627 Beta virt. eigenvalues -- 1.15278 1.15418 1.17172 1.17441 1.18122 Beta virt. eigenvalues -- 1.19075 1.19306 1.20181 1.21347 1.21754 Beta virt. eigenvalues -- 1.22906 1.23996 1.24571 1.24952 1.25738 Beta virt. eigenvalues -- 1.26128 1.27096 1.27608 1.28792 1.29682 Beta virt. eigenvalues -- 1.30182 1.30926 1.32095 1.33097 1.33918 Beta virt. eigenvalues -- 1.34876 1.35870 1.36556 1.37844 1.38664 Beta virt. eigenvalues -- 1.39220 1.39833 1.41184 1.41766 1.41907 Beta virt. eigenvalues -- 1.43178 1.44063 1.44789 1.45744 1.45945 Beta virt. eigenvalues -- 1.47042 1.47545 1.47920 1.48369 1.49426 Beta virt. eigenvalues -- 1.50922 1.51914 1.52619 1.53557 1.54563 Beta virt. eigenvalues -- 1.55291 1.55715 1.57042 1.57560 1.58434 Beta virt. eigenvalues -- 1.58838 1.58933 1.59611 1.59939 1.60601 Beta virt. eigenvalues -- 1.61246 1.61957 1.62859 1.63418 1.63887 Beta virt. eigenvalues -- 1.65146 1.65908 1.66390 1.67338 1.68012 Beta virt. eigenvalues -- 1.68615 1.69095 1.70209 1.70812 1.70997 Beta virt. eigenvalues -- 1.71884 1.72913 1.73316 1.74016 1.75234 Beta virt. eigenvalues -- 1.76387 1.76941 1.77741 1.78530 1.79342 Beta virt. eigenvalues -- 1.80223 1.81558 1.82963 1.83924 1.84739 Beta virt. eigenvalues -- 1.84859 1.86160 1.86989 1.87478 1.88131 Beta virt. eigenvalues -- 1.89974 1.90900 1.92062 1.92434 1.92880 Beta virt. eigenvalues -- 1.94715 1.95541 1.96305 1.97264 1.98727 Beta virt. eigenvalues -- 1.99615 2.00384 2.01621 2.02483 2.03248 Beta virt. eigenvalues -- 2.03758 2.04915 2.05637 2.07649 2.08596 Beta virt. eigenvalues -- 2.09362 2.10050 2.10934 2.11803 2.13374 Beta virt. eigenvalues -- 2.13921 2.14878 2.15301 2.17253 2.18528 Beta virt. eigenvalues -- 2.19348 2.20302 2.22102 2.23099 2.23727 Beta virt. eigenvalues -- 2.23946 2.25250 2.26449 2.28097 2.29837 Beta virt. eigenvalues -- 2.30584 2.33110 2.33934 2.35535 2.36666 Beta virt. eigenvalues -- 2.37343 2.39436 2.41979 2.42368 2.43680 Beta virt. eigenvalues -- 2.46228 2.47166 2.49498 2.53880 2.55480 Beta virt. eigenvalues -- 2.59526 2.61981 2.62917 2.67803 2.71144 Beta virt. eigenvalues -- 2.73856 2.74698 2.79477 2.83582 2.85031 Beta virt. eigenvalues -- 2.87892 2.89226 2.92264 2.94991 2.97875 Beta virt. eigenvalues -- 3.01995 3.03138 3.07112 3.09995 3.12000 Beta virt. eigenvalues -- 3.13777 3.16720 3.18825 3.20672 3.23806 Beta virt. eigenvalues -- 3.24703 3.27137 3.28805 3.31360 3.33292 Beta virt. eigenvalues -- 3.34433 3.35353 3.37109 3.37369 3.38174 Beta virt. eigenvalues -- 3.39498 3.40461 3.41801 3.43841 3.44543 Beta virt. eigenvalues -- 3.45145 3.47252 3.48002 3.49214 3.50125 Beta virt. eigenvalues -- 3.51362 3.51894 3.52676 3.53172 3.54552 Beta virt. eigenvalues -- 3.56427 3.57201 3.57957 3.58463 3.59504 Beta virt. eigenvalues -- 3.61520 3.62185 3.63946 3.64777 3.65317 Beta virt. eigenvalues -- 3.66264 3.66601 3.68392 3.68610 3.70373 Beta virt. eigenvalues -- 3.72647 3.73622 3.74360 3.76358 3.77909 Beta virt. eigenvalues -- 3.78912 3.79251 3.80417 3.81252 3.82481 Beta virt. eigenvalues -- 3.84293 3.85414 3.85854 3.86578 3.88503 Beta virt. eigenvalues -- 3.89652 3.90459 3.91672 3.92392 3.93662 Beta virt. eigenvalues -- 3.94284 3.95991 3.97446 3.97746 3.99819 Beta virt. eigenvalues -- 4.00848 4.01702 4.02623 4.03706 4.04553 Beta virt. eigenvalues -- 4.05552 4.06205 4.07090 4.08051 4.10836 Beta virt. eigenvalues -- 4.11474 4.12784 4.14070 4.14784 4.17908 Beta virt. eigenvalues -- 4.19005 4.19499 4.21569 4.23561 4.24262 Beta virt. eigenvalues -- 4.24808 4.27408 4.29400 4.30814 4.31404 Beta virt. eigenvalues -- 4.32935 4.34287 4.37534 4.39670 4.40128 Beta virt. eigenvalues -- 4.41050 4.42770 4.45012 4.45620 4.46358 Beta virt. eigenvalues -- 4.48226 4.51103 4.51720 4.53511 4.55574 Beta virt. eigenvalues -- 4.56242 4.58135 4.59270 4.60396 4.61651 Beta virt. eigenvalues -- 4.62651 4.64716 4.65203 4.66206 4.67592 Beta virt. eigenvalues -- 4.67940 4.69988 4.72284 4.72643 4.74546 Beta virt. eigenvalues -- 4.77129 4.77725 4.79687 4.82341 4.84382 Beta virt. eigenvalues -- 4.85609 4.87109 4.89514 4.90825 4.91964 Beta virt. eigenvalues -- 4.93831 4.94630 4.96499 4.97350 4.98595 Beta virt. eigenvalues -- 5.00555 5.01395 5.02608 5.03019 5.04482 Beta virt. eigenvalues -- 5.05713 5.07754 5.09336 5.11247 5.13900 Beta virt. eigenvalues -- 5.14756 5.14877 5.16267 5.17537 5.20143 Beta virt. eigenvalues -- 5.22294 5.22834 5.23661 5.26125 5.28195 Beta virt. eigenvalues -- 5.29133 5.31382 5.32252 5.35956 5.36376 Beta virt. eigenvalues -- 5.39017 5.40174 5.41482 5.42797 5.46065 Beta virt. eigenvalues -- 5.46696 5.47855 5.49900 5.52483 5.53179 Beta virt. eigenvalues -- 5.53944 5.57050 5.58153 5.61621 5.64422 Beta virt. eigenvalues -- 5.67902 5.75526 5.77403 5.79294 5.80655 Beta virt. eigenvalues -- 5.82330 5.86589 5.88251 5.91634 5.93314 Beta virt. eigenvalues -- 5.94716 5.95134 5.98403 6.00384 6.04316 Beta virt. eigenvalues -- 6.07010 6.10209 6.14545 6.23618 6.33146 Beta virt. eigenvalues -- 6.38046 6.48021 6.53885 6.56452 6.56982 Beta virt. eigenvalues -- 6.60058 6.63317 6.68809 6.73842 6.76153 Beta virt. eigenvalues -- 6.78268 6.84430 6.88128 6.97021 7.14889 Beta virt. eigenvalues -- 7.26088 7.27263 7.54072 7.60104 7.76862 Beta virt. eigenvalues -- 8.06223 15.33308 16.73305 17.53269 17.71333 Beta virt. eigenvalues -- 18.37649 18.96381 19.23309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.577624 0.381177 0.363637 0.487041 -0.168828 -0.078625 2 H 0.381177 0.350403 -0.023928 0.015671 0.031961 0.009301 3 H 0.363637 -0.023928 0.388595 -0.019632 -0.087463 -0.055981 4 H 0.487041 0.015671 -0.019632 0.360678 -0.038666 0.009055 5 C -0.168828 0.031961 -0.087463 -0.038666 5.411641 -0.056369 6 C -0.078625 0.009301 -0.055981 0.009055 -0.056369 6.066555 7 H 0.030645 0.001423 0.001781 0.002635 0.036138 0.432966 8 H -0.036309 0.003048 -0.013449 0.000268 0.048257 0.273809 9 C -0.025464 -0.004229 0.003746 -0.004323 0.169093 -0.045474 10 H -0.019611 -0.000734 -0.004091 0.003053 -0.026372 0.100752 11 H -0.002473 0.000163 -0.000604 0.001151 -0.001078 -0.111149 12 C -0.022547 -0.000304 -0.002108 0.001087 -0.009220 0.093501 13 H 0.000921 -0.000322 0.000522 0.000047 -0.003348 0.017580 14 H -0.003852 -0.000406 -0.000645 -0.000566 0.000269 0.005980 15 H -0.006039 0.000761 -0.003281 -0.000059 0.015190 -0.032035 16 C -0.120131 -0.024783 0.012509 -0.039962 -0.545778 -0.023901 17 H -0.005027 0.000002 0.002011 -0.004218 -0.090632 -0.037241 18 H -0.001187 -0.003319 0.002554 -0.001919 -0.023318 -0.008499 19 H -0.036534 -0.002591 -0.000453 -0.009256 -0.046463 -0.001217 20 O 0.127064 -0.003768 0.040687 -0.006055 -0.534144 0.040622 7 8 9 10 11 12 1 C 0.030645 -0.036309 -0.025464 -0.019611 -0.002473 -0.022547 2 H 0.001423 0.003048 -0.004229 -0.000734 0.000163 -0.000304 3 H 0.001781 -0.013449 0.003746 -0.004091 -0.000604 -0.002108 4 H 0.002635 0.000268 -0.004323 0.003053 0.001151 0.001087 5 C 0.036138 0.048257 0.169093 -0.026372 -0.001078 -0.009220 6 C 0.432966 0.273809 -0.045474 0.100752 -0.111149 0.093501 7 H 0.484110 -0.041411 -0.072365 0.001559 -0.008275 0.017446 8 H -0.041411 0.390558 0.043392 -0.010378 0.003230 -0.016753 9 C -0.072365 0.043392 6.186113 0.132321 0.250263 -0.061388 10 H 0.001559 -0.010378 0.132321 0.420717 -0.029511 0.016358 11 H -0.008275 0.003230 0.250263 -0.029511 0.675679 -0.119742 12 C 0.017446 -0.016753 -0.061388 0.016358 -0.119742 5.860975 13 H 0.002966 -0.008129 -0.023756 0.003424 -0.016388 0.453980 14 H -0.002479 0.002373 0.003935 -0.007866 -0.029231 0.470329 15 H 0.003455 0.001175 -0.003075 -0.000504 0.016002 0.267740 16 C -0.064961 0.030957 -0.009762 -0.019349 -0.001604 -0.007060 17 H -0.020179 0.005726 0.006343 -0.006010 -0.002458 -0.002169 18 H -0.000705 -0.002291 0.003332 0.001483 -0.001226 -0.000339 19 H -0.000620 0.001680 0.001449 -0.002879 -0.000032 -0.000180 20 O -0.019770 0.003049 -0.159175 0.104492 -0.025610 0.016116 13 14 15 16 17 18 1 C 0.000921 -0.003852 -0.006039 -0.120131 -0.005027 -0.001187 2 H -0.000322 -0.000406 0.000761 -0.024783 0.000002 -0.003319 3 H 0.000522 -0.000645 -0.003281 0.012509 0.002011 0.002554 4 H 0.000047 -0.000566 -0.000059 -0.039962 -0.004218 -0.001919 5 C -0.003348 0.000269 0.015190 -0.545778 -0.090632 -0.023318 6 C 0.017580 0.005980 -0.032035 -0.023901 -0.037241 -0.008499 7 H 0.002966 -0.002479 0.003455 -0.064961 -0.020179 -0.000705 8 H -0.008129 0.002373 0.001175 0.030957 0.005726 -0.002291 9 C -0.023756 0.003935 -0.003075 -0.009762 0.006343 0.003332 10 H 0.003424 -0.007866 -0.000504 -0.019349 -0.006010 0.001483 11 H -0.016388 -0.029231 0.016002 -0.001604 -0.002458 -0.001226 12 C 0.453980 0.470329 0.267740 -0.007060 -0.002169 -0.000339 13 H 0.362549 0.020390 -0.013294 -0.001156 -0.000211 0.000068 14 H 0.020390 0.391262 -0.036161 0.002544 0.000284 0.000118 15 H -0.013294 -0.036161 0.385554 -0.001295 -0.000283 -0.000372 16 C -0.001156 0.002544 -0.001295 6.886252 0.464180 0.378515 17 H -0.000211 0.000284 -0.000283 0.464180 0.361375 -0.006246 18 H 0.000068 0.000118 -0.000372 0.378515 -0.006246 0.359829 19 H -0.000116 0.000119 0.000302 0.466442 0.015038 0.003301 20 O 0.001233 -0.004693 0.005267 0.036502 0.033814 -0.002049 19 20 1 C -0.036534 0.127064 2 H -0.002591 -0.003768 3 H -0.000453 0.040687 4 H -0.009256 -0.006055 5 C -0.046463 -0.534144 6 C -0.001217 0.040622 7 H -0.000620 -0.019770 8 H 0.001680 0.003049 9 C 0.001449 -0.159175 10 H -0.002879 0.104492 11 H -0.000032 -0.025610 12 C -0.000180 0.016116 13 H -0.000116 0.001233 14 H 0.000119 -0.004693 15 H 0.000302 0.005267 16 C 0.466442 0.036502 17 H 0.015038 0.033814 18 H 0.003301 -0.002049 19 H 0.343569 0.004711 20 O 0.004711 9.291979 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002086 -0.003243 -0.002951 0.003361 -0.000884 -0.001626 2 H -0.003243 0.002963 -0.001009 -0.001051 0.001294 0.001072 3 H -0.002951 -0.001009 0.000609 0.001224 0.003054 -0.002517 4 H 0.003361 -0.001051 0.001224 0.000649 -0.004244 0.000483 5 C -0.000884 0.001294 0.003054 -0.004244 0.032348 -0.057066 6 C -0.001626 0.001072 -0.002517 0.000483 -0.057066 0.060911 7 H -0.002282 -0.000004 -0.000459 0.000058 -0.008042 0.006779 8 H 0.001438 -0.000145 0.000855 -0.000185 0.014639 -0.012974 9 C -0.004904 -0.000411 0.002831 0.000237 0.102511 -0.094861 10 H 0.003993 0.000046 -0.000584 0.000265 -0.028343 0.024307 11 H 0.000318 0.000020 0.000198 -0.000043 -0.012541 0.014619 12 C 0.000131 -0.000019 -0.000544 -0.000063 -0.009444 0.014804 13 H -0.000240 -0.000034 -0.000072 0.000016 -0.000661 0.000544 14 H 0.000047 -0.000003 0.000073 -0.000009 0.001575 -0.001481 15 H -0.000066 0.000170 -0.000519 -0.000107 -0.003427 0.004219 16 C 0.013500 0.000042 0.001445 -0.000391 0.000054 -0.002781 17 H -0.000155 -0.000118 0.000373 -0.000294 0.001781 -0.007875 18 H 0.001562 -0.000095 -0.000418 0.000582 -0.000863 0.006373 19 H -0.000546 0.000103 0.000357 -0.000442 0.000729 -0.002947 20 O -0.013026 -0.000099 -0.002355 0.001045 -0.050401 0.039057 7 8 9 10 11 12 1 C -0.002282 0.001438 -0.004904 0.003993 0.000318 0.000131 2 H -0.000004 -0.000145 -0.000411 0.000046 0.000020 -0.000019 3 H -0.000459 0.000855 0.002831 -0.000584 0.000198 -0.000544 4 H 0.000058 -0.000185 0.000237 0.000265 -0.000043 -0.000063 5 C -0.008042 0.014639 0.102511 -0.028343 -0.012541 -0.009444 6 C 0.006779 -0.012974 -0.094861 0.024307 0.014619 0.014804 7 H 0.001410 0.000078 -0.001173 0.000380 0.001136 -0.000630 8 H 0.000078 0.002215 0.006231 0.000327 -0.002177 -0.000123 9 C -0.001173 0.006231 0.743224 -0.069698 0.033206 -0.030015 10 H 0.000380 0.000327 -0.069698 -0.112087 0.011560 0.006635 11 H 0.001136 -0.002177 0.033206 0.011560 -0.037737 0.005213 12 C -0.000630 -0.000123 -0.030015 0.006635 0.005213 -0.007143 13 H -0.000164 0.000772 -0.005412 -0.000838 0.002411 0.011753 14 H 0.000022 -0.000057 -0.001612 0.001172 -0.001364 0.002116 15 H 0.000087 -0.000803 -0.004271 0.002258 -0.000141 0.000262 16 C 0.003787 -0.003949 -0.005826 0.003285 -0.000843 0.000879 17 H 0.000374 0.000154 0.003926 -0.000493 -0.000252 -0.000437 18 H 0.000091 -0.000841 -0.003802 0.000915 -0.000018 0.000596 19 H -0.000013 0.000135 0.002185 -0.000428 0.000061 -0.000254 20 O 0.002980 -0.004300 -0.135820 0.009827 0.004929 0.007666 13 14 15 16 17 18 1 C -0.000240 0.000047 -0.000066 0.013500 -0.000155 0.001562 2 H -0.000034 -0.000003 0.000170 0.000042 -0.000118 -0.000095 3 H -0.000072 0.000073 -0.000519 0.001445 0.000373 -0.000418 4 H 0.000016 -0.000009 -0.000107 -0.000391 -0.000294 0.000582 5 C -0.000661 0.001575 -0.003427 0.000054 0.001781 -0.000863 6 C 0.000544 -0.001481 0.004219 -0.002781 -0.007875 0.006373 7 H -0.000164 0.000022 0.000087 0.003787 0.000374 0.000091 8 H 0.000772 -0.000057 -0.000803 -0.003949 0.000154 -0.000841 9 C -0.005412 -0.001612 -0.004271 -0.005826 0.003926 -0.003802 10 H -0.000838 0.001172 0.002258 0.003285 -0.000493 0.000915 11 H 0.002411 -0.001364 -0.000141 -0.000843 -0.000252 -0.000018 12 C 0.011753 0.002116 0.000262 0.000879 -0.000437 0.000596 13 H 0.014290 0.000424 0.000085 0.000133 -0.000020 0.000032 14 H 0.000424 0.003099 -0.000209 -0.000008 -0.000003 0.000009 15 H 0.000085 -0.000209 0.005942 0.000103 -0.000017 0.000044 16 C 0.000133 -0.000008 0.000103 0.009857 0.000320 0.000072 17 H -0.000020 -0.000003 -0.000017 0.000320 0.005010 -0.003799 18 H 0.000032 0.000009 0.000044 0.000072 -0.003799 0.004688 19 H -0.000005 -0.000005 -0.000029 -0.000228 0.002094 -0.002031 20 O 0.000547 -0.000922 0.003130 -0.010621 0.000527 -0.002907 19 20 1 C -0.000546 -0.013026 2 H 0.000103 -0.000099 3 H 0.000357 -0.002355 4 H -0.000442 0.001045 5 C 0.000729 -0.050401 6 C -0.002947 0.039057 7 H -0.000013 0.002980 8 H 0.000135 -0.004300 9 C 0.002185 -0.135820 10 H -0.000428 0.009827 11 H 0.000061 0.004929 12 C -0.000254 0.007666 13 H -0.000005 0.000547 14 H -0.000005 -0.000922 15 H -0.000029 0.003130 16 C -0.000228 -0.010621 17 H 0.002094 0.000527 18 H -0.002031 -0.002907 19 H 0.001317 0.003283 20 O 0.003283 0.722563 Mulliken charges and spin densities: 1 2 1 C -1.441482 -0.007658 2 H 0.270473 -0.000522 3 H 0.395594 -0.000408 4 H 0.243971 0.001092 5 C 1.919130 -0.017930 6 C -0.599630 -0.010959 7 H 0.215641 0.004417 8 H 0.321196 0.001291 9 C -0.390975 0.536548 10 H 0.343147 -0.147502 11 H 0.402895 0.018554 12 C -0.955721 0.001384 13 H 0.203042 0.023563 14 H 0.188296 0.002864 15 H 0.400951 0.006711 16 C -1.418159 0.008830 17 H 0.285902 0.001095 18 H 0.302270 0.000190 19 H 0.263731 0.003335 20 O -0.950275 0.575105 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.531444 -0.007496 5 C 1.919130 -0.017930 6 C -0.062792 -0.005251 9 C 0.011921 0.555101 12 C -0.163431 0.034522 16 C -0.566255 0.013450 20 O -0.607128 0.427603 APT charges: 1 1 C -2.209712 2 H 0.668064 3 H 0.491835 4 H 0.681749 5 C 1.349362 6 C -1.183370 7 H 0.533265 8 H 0.619052 9 C -0.471292 10 H 0.478699 11 H 0.740944 12 C -2.215786 13 H 0.721999 14 H 0.793807 15 H 0.413365 16 C -2.517637 17 H 0.589810 18 H 0.629232 19 H 0.735184 20 O -0.848568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.368065 5 C 1.349362 6 C -0.031053 9 C 0.269651 12 C -0.286615 16 C -0.563411 20 O -0.369869 Electronic spatial extent (au): = 908.9428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1978 Y= 0.0549 Z= -2.0570 Tot= 2.3809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5757 YY= -45.4883 ZZ= -49.4049 XY= 0.9501 XZ= -1.3327 YZ= 0.6958 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2472 YY= 0.3347 ZZ= -3.5819 XY= 0.9501 XZ= -1.3327 YZ= 0.6958 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5749 YYY= -4.2223 ZZZ= -2.7988 XYY= -1.2375 XXY= -0.6842 XXZ= 3.5247 XZZ= -2.0938 YZZ= 1.1544 YYZ= 1.0490 XYZ= 1.2167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -774.9445 YYYY= -268.6993 ZZZZ= -197.4920 XXXY= 5.6011 XXXZ= 4.2422 YYYX= 0.0223 YYYZ= 1.6449 ZZZX= -3.4951 ZZZY= -2.0039 XXYY= -176.3735 XXZZ= -156.1231 YYZZ= -78.5760 XXYZ= 0.0056 YYXZ= 0.3240 ZZXY= 2.8017 N-N= 3.308195123622D+02 E-N=-1.386098396497D+03 KE= 3.094213066145D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.775 1.629 81.652 5.401 -0.158 86.617 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00201 -2.25808 -0.80574 -0.75322 2 H(1) -0.00018 -0.79514 -0.28373 -0.26523 3 H(1) -0.00010 -0.45845 -0.16359 -0.15292 4 H(1) 0.00016 0.72834 0.25989 0.24295 5 C(13) 0.00293 3.29804 1.17682 1.10011 6 C(13) -0.01155 -12.98065 -4.63182 -4.32988 7 H(1) 0.00089 3.98125 1.42061 1.32800 8 H(1) 0.00085 3.79092 1.35269 1.26451 9 C(13) 0.08015 90.10228 32.15073 30.05489 10 H(1) -0.01724 -77.06409 -27.49838 -25.70581 11 H(1) -0.00304 -13.58264 -4.84662 -4.53068 12 C(13) -0.00899 -10.10189 -3.60460 -3.36963 13 H(1) 0.01673 74.79515 26.68877 24.94898 14 H(1) 0.00243 10.85320 3.87269 3.62024 15 H(1) 0.00285 12.73438 4.54394 4.24773 16 C(13) 0.01015 11.41376 4.07271 3.80722 17 H(1) -0.00019 -0.86440 -0.30844 -0.28833 18 H(1) 0.00168 7.48872 2.67216 2.49797 19 H(1) 0.00033 1.49098 0.53202 0.49734 20 O(17) 0.05340 -32.37026 -11.55051 -10.79756 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002703 0.002968 -0.000265 2 Atom -0.000876 0.000546 0.000330 3 Atom -0.003596 0.006901 -0.003305 4 Atom -0.001122 0.004913 -0.003791 5 Atom -0.002846 -0.013674 0.016519 6 Atom 0.013631 -0.016096 0.002465 7 Atom 0.000356 -0.004127 0.003771 8 Atom -0.001604 -0.005327 0.006931 9 Atom -0.122658 -0.295055 0.417713 10 Atom 0.110710 -0.108414 -0.002296 11 Atom -0.023223 0.031659 -0.008436 12 Atom 0.008549 -0.008292 -0.000257 13 Atom 0.002283 -0.003106 0.000823 14 Atom 0.009429 -0.004519 -0.004910 15 Atom -0.003029 0.008653 -0.005625 16 Atom 0.008276 -0.008516 0.000240 17 Atom 0.001866 -0.000066 -0.001800 18 Atom 0.001190 -0.002973 0.001783 19 Atom 0.009377 -0.005977 -0.003400 20 Atom 2.006546 -1.088714 -0.917831 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004111 -0.001083 -0.007205 2 Atom 0.002196 -0.001612 -0.003246 3 Atom 0.001383 0.000766 -0.004622 4 Atom 0.005605 -0.001157 -0.002907 5 Atom 0.006844 -0.008555 -0.000634 6 Atom 0.008550 0.002630 0.000506 7 Atom -0.002804 -0.004883 0.006631 8 Atom 0.002326 -0.003151 -0.005267 9 Atom 0.073467 0.378772 0.139632 10 Atom 0.044709 0.124514 0.023256 11 Atom 0.027461 0.011028 -0.008023 12 Atom -0.012744 0.017946 -0.006614 13 Atom -0.004514 0.006466 -0.000563 14 Atom -0.005757 -0.003651 0.002087 15 Atom -0.006400 0.002066 -0.002326 16 Atom -0.007291 -0.014057 0.006571 17 Atom -0.005332 -0.004291 0.003995 18 Atom -0.000054 -0.003734 -0.000291 19 Atom 0.000346 -0.003208 0.000174 20 Atom 0.394264 0.832322 0.103198 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0069 -0.931 -0.332 -0.311 -0.4629 0.6389 0.6145 1 C(13) Bbb -0.0030 -0.404 -0.144 -0.135 0.8350 0.0816 0.5441 Bcc 0.0099 1.335 0.476 0.445 0.2975 0.7650 -0.5712 Baa -0.0029 -1.573 -0.561 -0.525 -0.3495 0.7461 0.5667 2 H(1) Bbb -0.0020 -1.063 -0.379 -0.355 0.8366 -0.0238 0.5473 Bcc 0.0049 2.637 0.941 0.880 0.4218 0.6654 -0.6159 Baa -0.0058 -3.085 -1.101 -1.029 -0.4970 0.3445 0.7964 3 H(1) Bbb -0.0030 -1.592 -0.568 -0.531 0.8638 0.1091 0.4919 Bcc 0.0088 4.678 1.669 1.560 0.0825 0.9324 -0.3518 Baa -0.0050 -2.662 -0.950 -0.888 -0.5009 0.4925 0.7117 4 H(1) Bbb -0.0040 -2.144 -0.765 -0.715 0.7128 -0.2318 0.6620 Bcc 0.0090 4.806 1.715 1.603 0.4910 0.8389 -0.2350 Baa -0.0173 -2.324 -0.829 -0.775 -0.4747 0.8740 -0.1037 5 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 0.7972 0.4769 0.3701 Bcc 0.0200 2.689 0.960 0.897 -0.3729 -0.0931 0.9232 Baa -0.0184 -2.467 -0.880 -0.823 -0.2587 0.9659 0.0092 6 C(13) Bbb 0.0020 0.262 0.094 0.088 -0.1792 -0.0573 0.9821 Bcc 0.0164 2.204 0.787 0.735 0.9492 0.2525 0.1880 Baa -0.0079 -4.213 -1.503 -1.405 0.0040 0.8701 -0.4929 7 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 0.8769 0.2339 0.4200 Bcc 0.0106 5.670 2.023 1.891 -0.4807 0.4339 0.7620 Baa -0.0075 -4.008 -1.430 -1.337 -0.2102 0.9324 0.2941 8 H(1) Bbb -0.0026 -1.381 -0.493 -0.460 0.9280 0.0957 0.3601 Bcc 0.0101 5.389 1.923 1.798 -0.3076 -0.3486 0.8853 Baa -0.3221 -43.225 -15.424 -14.418 -0.3366 0.9416 -0.0054 9 C(13) Bbb -0.3173 -42.580 -15.194 -14.203 0.8263 0.2925 -0.4814 Bcc 0.6394 85.805 30.617 28.621 0.4517 0.1665 0.8765 Baa -0.1172 -62.540 -22.316 -20.861 -0.2052 0.9784 0.0244 10 H(1) Bbb -0.0819 -43.707 -15.596 -14.579 -0.5169 -0.1295 0.8462 Bcc 0.1991 106.247 37.911 35.440 0.8311 0.1611 0.5323 Baa -0.0402 -21.431 -7.647 -7.149 0.8461 -0.3667 -0.3868 11 H(1) Bbb -0.0031 -1.643 -0.586 -0.548 0.3818 -0.0894 0.9199 Bcc 0.0432 23.074 8.233 7.697 0.3719 0.9260 -0.0644 Baa -0.0166 -2.222 -0.793 -0.741 0.6384 0.6249 -0.4494 12 C(13) Bbb -0.0116 -1.551 -0.554 -0.517 -0.1851 0.6914 0.6984 Bcc 0.0281 3.773 1.346 1.259 0.7471 -0.3627 0.5571 Baa -0.0071 -3.799 -1.355 -1.267 0.6212 0.6339 -0.4608 13 H(1) Bbb -0.0021 -1.131 -0.403 -0.377 -0.2381 0.7128 0.6597 Bcc 0.0092 4.929 1.759 1.644 0.7466 -0.3001 0.5937 Baa -0.0070 -3.752 -1.339 -1.252 0.1783 0.8374 -0.5167 14 H(1) Bbb -0.0055 -2.910 -1.038 -0.971 0.3685 0.4300 0.8242 Bcc 0.0125 6.662 2.377 2.222 0.9124 -0.3373 -0.2320 Baa -0.0069 -3.701 -1.321 -1.235 -0.6476 -0.1545 0.7461 15 H(1) Bbb -0.0050 -2.689 -0.960 -0.897 0.6447 0.4108 0.6447 Bcc 0.0120 6.390 2.280 2.132 -0.4061 0.8985 -0.1664 Baa -0.0120 -1.616 -0.577 -0.539 -0.0463 0.8578 -0.5118 16 C(13) Bbb -0.0100 -1.338 -0.477 -0.446 0.6536 0.4134 0.6339 Bcc 0.0220 2.954 1.054 0.985 0.7554 -0.3052 -0.5798 Baa -0.0050 -2.679 -0.956 -0.894 -0.0054 -0.6312 0.7756 17 H(1) Bbb -0.0044 -2.328 -0.831 -0.777 0.7395 0.5196 0.4280 Bcc 0.0094 5.007 1.787 1.670 0.6731 -0.5759 -0.4639 Baa -0.0030 -1.626 -0.580 -0.543 0.1980 0.9573 0.2107 18 H(1) Bbb -0.0022 -1.168 -0.417 -0.389 0.7080 -0.2883 0.6446 Bcc 0.0052 2.794 0.997 0.932 -0.6779 -0.0216 0.7349 Baa -0.0060 -3.210 -1.145 -1.071 -0.0484 0.9910 -0.1251 19 H(1) Bbb -0.0041 -2.202 -0.786 -0.734 0.2258 0.1328 0.9651 Bcc 0.0101 5.412 1.931 1.805 0.9730 0.0184 -0.2302 Baa -1.1392 82.432 29.414 27.496 -0.2642 0.6936 0.6701 20 O(17) Bbb -1.1370 82.272 29.357 27.443 0.0956 0.7102 -0.6974 Bcc 2.2762 -164.704 -58.771 -54.939 0.9597 0.1202 0.2540 --------------------------------------------------------------------------------- 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 -0.000105619 -0.000969201 -0.000199958 2 1 -0.001286346 -0.001642447 0.003477726 3 1 0.002653226 -0.002342492 -0.000570383 4 1 -0.002407529 -0.001837333 -0.002416324 5 6 -0.002839827 -0.001727365 0.005041997 6 6 0.000080393 0.000513246 0.001612184 7 1 -0.000771201 0.003526389 0.001966470 8 1 0.000627723 -0.001938402 0.003482260 9 6 0.000996242 0.000385679 -0.002636492 10 1 0.008348494 0.001698807 0.000821149 11 1 0.001652187 0.004013721 -0.000301251 12 6 0.000077828 0.000081138 -0.000360610 13 1 0.002752596 -0.000001697 0.003666773 14 1 0.003241317 0.000162805 -0.002942255 15 1 -0.000559243 -0.003791840 -0.000140301 16 6 -0.000897041 0.000581547 -0.000454105 17 1 -0.000317250 0.003820322 -0.000459308 18 1 -0.001692650 -0.000469953 0.003547670 19 1 -0.003107526 -0.000828444 -0.002211501 20 8 -0.006445775 0.000765518 -0.010923740 ------------------------------------------------------------------- Cartesian Forces: Max 0.010923740 RMS 0.002833674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027414334 RMS 0.004794589 Search for a saddle point. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.44936 0.00170 0.00234 0.00285 0.00339 Eigenvalues --- 0.00841 0.02433 0.03551 0.03838 0.04086 Eigenvalues --- 0.04258 0.04393 0.04407 0.04465 0.04508 Eigenvalues --- 0.04564 0.04875 0.06454 0.07229 0.08517 Eigenvalues --- 0.08731 0.11123 0.11833 0.11922 0.12229 Eigenvalues --- 0.12599 0.13105 0.13872 0.14107 0.14471 Eigenvalues --- 0.14659 0.14866 0.17029 0.19332 0.21223 Eigenvalues --- 0.23572 0.26058 0.26710 0.29606 0.30513 Eigenvalues --- 0.31742 0.32280 0.32577 0.32729 0.32863 Eigenvalues --- 0.32941 0.32978 0.33131 0.33304 0.33509 Eigenvalues --- 0.33589 0.33668 0.38660 0.49430 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 -0.72268 0.38587 0.26302 0.15314 -0.13521 A14 A21 A23 A11 D39 1 -0.12703 -0.11741 -0.11384 0.10412 -0.10249 RFO step: Lambda0=1.865953825D-03 Lambda=-3.47051837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03292398 RMS(Int)= 0.00025026 Iteration 2 RMS(Cart)= 0.00031809 RMS(Int)= 0.00002838 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07471 -0.00401 0.00000 -0.01215 -0.01215 2.06256 R2 2.06997 -0.00348 0.00000 -0.01084 -0.01084 2.05913 R3 2.07102 -0.00383 0.00000 -0.01106 -0.01106 2.05995 R4 2.90324 -0.00687 0.00000 -0.01761 -0.01761 2.88564 R5 2.94422 -0.01669 0.00000 -0.02665 -0.02665 2.91756 R6 2.89557 -0.00675 0.00000 -0.01790 -0.01790 2.87767 R7 2.72938 -0.00845 0.00000 -0.03461 -0.03461 2.69477 R8 2.07131 -0.00407 0.00000 -0.01197 -0.01197 2.05934 R9 2.07440 -0.00399 0.00000 -0.01187 -0.01187 2.06253 R10 2.90970 -0.01442 0.00000 -0.02073 -0.02073 2.88898 R11 2.42491 0.00541 0.00000 -0.07280 -0.07280 2.35212 R12 2.06783 -0.00435 0.00000 -0.01196 -0.01196 2.05587 R13 2.85647 -0.00644 0.00000 -0.01374 -0.01374 2.84273 R14 2.08262 -0.00454 0.00000 -0.01438 -0.01438 2.06823 R15 2.07126 -0.00434 0.00000 -0.01280 -0.01280 2.05847 R16 2.06998 -0.00374 0.00000 -0.01143 -0.01143 2.05855 R17 2.06972 -0.00381 0.00000 -0.01105 -0.01105 2.05867 R18 2.07434 -0.00393 0.00000 -0.01192 -0.01192 2.06242 R19 2.07132 -0.00384 0.00000 -0.01109 -0.01109 2.06022 A1 1.88973 0.00074 0.00000 0.00264 0.00263 1.89235 A2 1.89216 0.00060 0.00000 0.00296 0.00296 1.89512 A3 1.94003 -0.00060 0.00000 -0.00354 -0.00355 1.93649 A4 1.88105 0.00076 0.00000 0.00343 0.00343 1.88448 A5 1.93832 -0.00096 0.00000 -0.00398 -0.00399 1.93433 A6 1.92085 -0.00045 0.00000 -0.00109 -0.00109 1.91976 A7 1.95691 0.00132 0.00000 -0.00419 -0.00421 1.95271 A8 1.93193 -0.00211 0.00000 -0.00259 -0.00262 1.92932 A9 1.90842 0.00143 0.00000 0.00412 0.00412 1.91255 A10 1.96854 0.00234 0.00000 -0.00265 -0.00267 1.96587 A11 1.81636 -0.00643 0.00000 0.00233 0.00234 1.81870 A12 1.87566 0.00339 0.00000 0.00399 0.00400 1.87965 A13 1.92459 0.00770 0.00000 0.00054 0.00056 1.92515 A14 1.95538 0.00832 0.00000 -0.00067 -0.00068 1.95469 A15 1.83161 -0.02741 0.00000 -0.01017 -0.01018 1.82143 A16 1.87202 -0.00440 0.00000 0.00435 0.00434 1.87636 A17 1.91903 0.00688 0.00000 0.00529 0.00528 1.92431 A18 1.96185 0.00935 0.00000 0.00064 0.00061 1.96246 A19 1.63693 -0.00620 0.00000 0.02010 0.02008 1.65701 A20 1.99545 0.00072 0.00000 0.00015 0.00001 1.99546 A21 2.07695 0.00091 0.00000 -0.01567 -0.01576 2.06119 A22 1.79655 0.00116 0.00000 0.01221 0.01217 1.80872 A23 1.92715 0.00325 0.00000 -0.00848 -0.00836 1.91879 A24 1.97506 -0.00041 0.00000 -0.00055 -0.00065 1.97441 A25 1.91757 -0.00059 0.00000 -0.00190 -0.00190 1.91567 A26 1.95007 -0.00039 0.00000 -0.00069 -0.00069 1.94938 A27 1.95670 -0.00100 0.00000 -0.00695 -0.00696 1.94974 A28 1.87426 0.00069 0.00000 0.00608 0.00608 1.88034 A29 1.87205 0.00071 0.00000 0.00264 0.00263 1.87467 A30 1.88967 0.00072 0.00000 0.00154 0.00153 1.89120 A31 1.92768 -0.00064 0.00000 -0.00319 -0.00320 1.92448 A32 1.92980 -0.00043 0.00000 -0.00431 -0.00431 1.92549 A33 1.93199 -0.00074 0.00000 -0.00154 -0.00154 1.93044 A34 1.89707 0.00053 0.00000 0.00217 0.00215 1.89923 A35 1.88949 0.00074 0.00000 0.00441 0.00441 1.89389 A36 1.88662 0.00061 0.00000 0.00284 0.00283 1.88945 D1 -1.15943 -0.00283 0.00000 0.00892 0.00892 -1.15051 D2 1.05549 -0.00036 0.00000 0.00009 0.00009 1.05558 D3 3.11859 0.00341 0.00000 0.00597 0.00597 3.12456 D4 0.94570 -0.00295 0.00000 0.00718 0.00718 0.95287 D5 -3.12257 -0.00048 0.00000 -0.00165 -0.00165 -3.12422 D6 -1.05947 0.00328 0.00000 0.00422 0.00423 -1.05525 D7 3.02724 -0.00290 0.00000 0.00823 0.00822 3.03547 D8 -1.04102 -0.00043 0.00000 -0.00061 -0.00060 -1.04163 D9 1.02207 0.00334 0.00000 0.00527 0.00527 1.02734 D10 2.51717 0.00265 0.00000 0.01213 0.01213 2.52930 D11 0.43350 -0.00240 0.00000 0.00672 0.00673 0.44023 D12 -1.70017 -0.00083 0.00000 0.01290 0.01290 -1.68727 D13 0.32210 0.00255 0.00000 0.02116 0.02115 0.34325 D14 -1.76157 -0.00250 0.00000 0.01574 0.01574 -1.74583 D15 2.38795 -0.00092 0.00000 0.02192 0.02192 2.40986 D16 -1.70534 0.00119 0.00000 0.01632 0.01631 -1.68903 D17 2.49417 -0.00386 0.00000 0.01090 0.01091 2.50508 D18 0.36050 -0.00229 0.00000 0.01709 0.01708 0.37759 D19 3.09236 0.00025 0.00000 0.00424 0.00424 3.09660 D20 -1.09032 0.00021 0.00000 0.00206 0.00206 -1.08826 D21 0.99992 0.00021 0.00000 0.00181 0.00181 1.00173 D22 -0.98235 0.00215 0.00000 -0.00551 -0.00551 -0.98786 D23 1.11816 0.00211 0.00000 -0.00769 -0.00769 1.11047 D24 -3.07479 0.00211 0.00000 -0.00794 -0.00794 -3.08273 D25 1.00941 -0.00235 0.00000 -0.00170 -0.00171 1.00770 D26 3.10992 -0.00238 0.00000 -0.00388 -0.00388 3.10603 D27 -1.08303 -0.00238 0.00000 -0.00414 -0.00414 -1.08717 D28 -0.23849 -0.00058 0.00000 -0.01723 -0.01717 -0.25566 D29 -2.08907 0.00102 0.00000 -0.04072 -0.04072 -2.12980 D30 1.78396 -0.00041 0.00000 -0.01969 -0.01973 1.76423 D31 1.83111 -0.00339 0.00000 -0.01963 -0.01958 1.81153 D32 -0.01947 -0.00179 0.00000 -0.04312 -0.04314 -0.06261 D33 -2.42962 -0.00322 0.00000 -0.02209 -0.02215 -2.45177 D34 -2.36795 0.00180 0.00000 -0.01014 -0.01008 -2.37803 D35 2.06466 0.00340 0.00000 -0.03363 -0.03364 2.03102 D36 -0.34549 0.00196 0.00000 -0.01260 -0.01265 -0.35814 D37 1.21148 0.00220 0.00000 -0.01584 -0.01583 1.19565 D38 -2.99330 0.00242 0.00000 -0.00993 -0.00993 -3.00323 D39 -0.86838 0.00234 0.00000 -0.01344 -0.01343 -0.88181 D40 3.07334 -0.00294 0.00000 -0.00484 -0.00481 3.06852 D41 -1.13144 -0.00272 0.00000 0.00107 0.00109 -1.13035 D42 0.99348 -0.00280 0.00000 -0.00244 -0.00242 0.99107 D43 -1.20666 0.00035 0.00000 0.00458 0.00456 -1.20210 D44 0.87175 0.00057 0.00000 0.01050 0.01047 0.88221 D45 2.99667 0.00049 0.00000 0.00699 0.00696 3.00363 Item Value Threshold Converged? Maximum Force 0.027414 0.000450 NO RMS Force 0.004795 0.000300 NO Maximum Displacement 0.136008 0.001800 NO RMS Displacement 0.032975 0.001200 NO Predicted change in Energy=-8.283610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952217 1.543479 -0.120948 2 1 0 1.280752 1.824684 -1.123083 3 1 0 -0.005537 2.024691 0.075170 4 1 0 1.674348 1.924806 0.601127 5 6 0 0.834555 0.026610 0.009557 6 6 0 -0.285210 -0.542991 -0.887846 7 1 0 0.000188 -1.521481 -1.273425 8 1 0 -0.489364 0.100954 -1.745114 9 6 0 -1.489627 -0.672357 0.044792 10 1 0 -0.829053 -0.541974 1.091638 11 1 0 -1.892401 -1.680201 0.119603 12 6 0 -2.555997 0.386436 -0.024114 13 1 0 -3.086346 0.315858 -0.978890 14 1 0 -3.289954 0.271078 0.772479 15 1 0 -2.133741 1.388496 0.040902 16 6 0 2.181733 -0.637407 -0.241648 17 1 0 2.102966 -1.715054 -0.102820 18 1 0 2.518846 -0.437388 -1.260213 19 1 0 2.933356 -0.253512 0.448478 20 8 0 0.426195 -0.308871 1.334022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091461 0.000000 3 H 1.089642 1.769281 0.000000 4 H 1.090081 1.771396 1.763128 0.000000 5 C 1.527013 2.171413 2.168499 2.158323 0.000000 6 C 2.544152 2.848413 2.756557 3.485245 1.543907 7 H 3.410064 3.585982 3.793953 4.265402 2.176877 8 H 2.607096 2.547838 2.692265 3.675995 2.199354 9 C 3.301515 3.908215 3.078557 4.131042 2.427266 10 H 2.998733 3.867472 2.880825 3.548609 2.064407 11 H 4.306022 4.888495 4.157938 5.094079 3.218944 12 C 3.695360 4.242279 3.032916 4.544593 3.409758 13 H 4.307332 4.622650 3.677300 5.267768 4.053906 14 H 4.518100 5.186347 3.787980 5.235310 4.201593 15 H 3.094083 3.633715 2.221524 3.886260 3.265960 16 C 2.506499 2.765969 3.459955 2.744566 1.522797 17 H 3.455805 3.774482 4.296877 3.732002 2.157519 18 H 2.770575 2.582373 3.770622 3.123736 2.159733 19 H 2.734655 3.085418 3.737200 2.520610 2.162426 20 O 2.413470 3.364474 2.686375 2.661641 1.426013 6 7 8 9 10 6 C 0.000000 7 H 1.089755 0.000000 8 H 1.091445 1.759104 0.000000 9 C 1.528780 2.162927 2.191415 0.000000 10 H 2.052833 2.690836 2.928465 1.244687 0.000000 11 H 2.211620 2.355336 2.935676 1.087921 1.836062 12 C 2.601219 3.425639 2.704499 1.504306 2.255922 13 H 2.931258 3.604061 2.716173 2.138692 3.180933 14 H 3.528154 4.268961 3.769684 2.158883 2.611313 15 H 2.830244 3.840453 2.748017 2.159170 2.555968 16 C 2.551919 2.570076 3.152831 3.682682 3.294175 17 H 2.773694 2.414428 3.565836 3.743758 3.376326 18 H 2.830643 2.742092 3.094231 4.222097 4.092746 19 H 3.496960 3.629900 4.080749 4.461073 3.827870 20 O 2.344698 2.907006 3.238408 2.337651 1.299513 11 12 13 14 15 11 H 0.000000 12 C 2.175316 0.000000 13 H 2.572244 1.094463 0.000000 14 H 2.487346 1.089294 1.763733 0.000000 15 H 3.079178 1.089336 1.760110 1.766538 0.000000 16 C 4.220958 4.851974 5.404155 5.638542 4.775712 17 H 4.001705 5.111593 5.641016 5.813300 5.253795 18 H 4.786185 5.287783 5.662570 6.194830 5.164622 19 H 5.042968 5.546700 6.212759 6.253780 5.342077 20 O 2.954868 3.349844 4.251798 3.802819 3.332639 16 17 18 19 20 16 C 0.000000 17 H 1.089404 0.000000 18 H 1.091388 1.773399 0.000000 19 H 1.090224 1.769063 1.767840 0.000000 20 O 2.381719 2.617905 3.335530 2.659532 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.943053 1.551857 -0.116053 2 1 0 1.271349 1.837462 -1.117022 3 1 0 -0.017750 2.027015 0.079910 4 1 0 1.661950 1.935562 0.607986 5 6 0 0.834013 0.034010 0.010512 6 6 0 -0.281174 -0.539834 -0.889884 7 1 0 0.010436 -1.515687 -1.277493 8 1 0 -0.487864 0.105053 -1.745835 9 6 0 -1.486121 -0.678510 0.040729 10 1 0 -0.827776 -0.546911 1.088828 11 1 0 -1.883143 -1.688856 0.112465 12 6 0 -2.558519 0.374250 -0.027047 13 1 0 -3.087116 0.302980 -0.982742 14 1 0 -3.292906 0.252650 0.768221 15 1 0 -2.142176 1.378577 0.041058 16 6 0 2.185371 -0.621554 -0.240444 17 1 0 2.112665 -1.699983 -0.104408 18 1 0 2.522739 -0.417042 -1.258032 19 1 0 2.933790 -0.235030 0.451695 20 8 0 0.425758 -0.307138 1.333561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3046627 1.7516151 1.6477615 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8569493463 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 = 333.8443427912 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.48D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001641 0.000380 -0.002963 Ang= -0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -311.620120826 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, 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 -0.000027665 0.000122148 -0.000019199 2 1 -0.000019925 0.000015027 -0.000030628 3 1 0.000136114 0.000023589 0.000013345 4 1 0.000029831 -0.000002358 0.000004966 5 6 0.000238347 0.000446785 0.000027042 6 6 -0.000121999 -0.000213989 -0.000187864 7 1 0.000082527 -0.000080346 0.000168500 8 1 0.000020434 -0.000140121 -0.000128948 9 6 -0.000752515 0.000192404 -0.000651656 10 1 0.000970843 -0.000101990 0.000936991 11 1 -0.000116964 -0.000012440 -0.000201012 12 6 -0.000130055 0.000017790 -0.000034062 13 1 -0.000019147 0.000019146 -0.000058164 14 1 -0.000025981 -0.000008508 0.000031916 15 1 -0.000075272 0.000002778 0.000024021 16 6 0.000112416 -0.000011666 -0.000070598 17 1 -0.000000266 -0.000018818 0.000010544 18 1 -0.000006486 -0.000002461 -0.000029209 19 1 0.000015385 0.000028215 0.000007566 20 8 -0.000309624 -0.000275187 0.000186448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970843 RMS 0.000246287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293685 RMS 0.000171305 Search for a saddle point. Step number 2 out of a maximum of 110 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 --- -0.44281 0.00131 0.00173 0.00234 0.00337 Eigenvalues --- 0.00843 0.02408 0.03551 0.03839 0.04103 Eigenvalues --- 0.04258 0.04392 0.04408 0.04471 0.04512 Eigenvalues --- 0.04574 0.04866 0.06453 0.07241 0.08517 Eigenvalues --- 0.08730 0.11125 0.11833 0.11923 0.12227 Eigenvalues --- 0.12605 0.13109 0.13872 0.14113 0.14479 Eigenvalues --- 0.14658 0.14876 0.17033 0.19340 0.21221 Eigenvalues --- 0.23581 0.26061 0.26720 0.29638 0.30639 Eigenvalues --- 0.31753 0.32282 0.32578 0.32730 0.32864 Eigenvalues --- 0.32947 0.32983 0.33140 0.33320 0.33516 Eigenvalues --- 0.33589 0.33684 0.38677 0.49837 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 -0.71997 0.38879 0.26265 0.15638 -0.13488 A14 A21 A23 D39 A11 1 -0.12750 -0.11599 -0.11048 -0.10362 0.10348 RFO step: Lambda0=3.744412375D-06 Lambda=-8.24541859D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03130774 RMS(Int)= 0.00038189 Iteration 2 RMS(Cart)= 0.00052252 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06256 0.00003 0.00000 -0.00006 -0.00006 2.06250 R2 2.05913 -0.00011 0.00000 -0.00113 -0.00113 2.05800 R3 2.05995 0.00002 0.00000 0.00005 0.00005 2.06000 R4 2.88564 0.00017 0.00000 0.00080 0.00080 2.88643 R5 2.91756 0.00029 0.00000 -0.00092 -0.00092 2.91664 R6 2.87767 0.00012 0.00000 0.00099 0.00099 2.87866 R7 2.69477 0.00033 0.00000 0.00007 0.00007 2.69485 R8 2.05934 0.00003 0.00000 0.00029 0.00029 2.05963 R9 2.06253 0.00001 0.00000 0.00002 0.00002 2.06255 R10 2.88898 0.00014 0.00000 0.00130 0.00130 2.89028 R11 2.35212 0.00129 0.00000 0.00509 0.00509 2.35721 R12 2.05587 0.00004 0.00000 0.00019 0.00019 2.05606 R13 2.84273 0.00020 0.00000 0.00146 0.00146 2.84419 R14 2.06823 0.00006 0.00000 0.00002 0.00002 2.06826 R15 2.05847 0.00004 0.00000 0.00006 0.00006 2.05853 R16 2.05855 -0.00002 0.00000 -0.00074 -0.00074 2.05780 R17 2.05867 0.00002 0.00000 -0.00009 -0.00009 2.05859 R18 2.06242 0.00003 0.00000 -0.00002 -0.00002 2.06241 R19 2.06022 0.00002 0.00000 -0.00007 -0.00007 2.06016 A1 1.89235 -0.00004 0.00000 -0.00010 -0.00010 1.89225 A2 1.89512 0.00001 0.00000 -0.00050 -0.00050 1.89461 A3 1.93649 -0.00001 0.00000 -0.00098 -0.00098 1.93551 A4 1.88448 -0.00004 0.00000 -0.00093 -0.00093 1.88355 A5 1.93433 0.00011 0.00000 0.00342 0.00342 1.93775 A6 1.91976 -0.00004 0.00000 -0.00097 -0.00097 1.91879 A7 1.95271 0.00024 0.00000 0.00531 0.00531 1.95801 A8 1.92932 -0.00021 0.00000 -0.00331 -0.00330 1.92601 A9 1.91255 0.00010 0.00000 0.00434 0.00435 1.91690 A10 1.96587 -0.00003 0.00000 -0.00236 -0.00236 1.96351 A11 1.81870 -0.00022 0.00000 -0.00485 -0.00486 1.81384 A12 1.87965 0.00012 0.00000 0.00094 0.00094 1.88059 A13 1.92515 0.00002 0.00000 -0.01187 -0.01191 1.91324 A14 1.95469 0.00006 0.00000 0.00967 0.00962 1.96432 A15 1.82143 -0.00017 0.00000 0.00022 0.00013 1.82157 A16 1.87636 -0.00003 0.00000 0.00139 0.00146 1.87782 A17 1.92431 0.00001 0.00000 -0.00948 -0.00953 1.91478 A18 1.96246 0.00011 0.00000 0.00929 0.00925 1.97171 A19 1.65701 -0.00036 0.00000 -0.00500 -0.00500 1.65201 A20 1.99546 -0.00016 0.00000 -0.00436 -0.00438 1.99108 A21 2.06119 0.00040 0.00000 0.00398 0.00396 2.06515 A22 1.80872 0.00006 0.00000 0.01219 0.01220 1.82092 A23 1.91879 0.00024 0.00000 0.00344 0.00345 1.92224 A24 1.97441 -0.00021 0.00000 -0.00709 -0.00709 1.96731 A25 1.91567 0.00001 0.00000 -0.00125 -0.00125 1.91442 A26 1.94938 -0.00003 0.00000 -0.00183 -0.00183 1.94754 A27 1.94974 0.00010 0.00000 0.00398 0.00398 1.95372 A28 1.88034 0.00001 0.00000 0.00032 0.00032 1.88066 A29 1.87467 -0.00004 0.00000 -0.00019 -0.00019 1.87448 A30 1.89120 -0.00004 0.00000 -0.00108 -0.00108 1.89012 A31 1.92448 0.00000 0.00000 0.00027 0.00027 1.92475 A32 1.92549 -0.00001 0.00000 -0.00155 -0.00155 1.92394 A33 1.93044 -0.00001 0.00000 0.00064 0.00064 1.93108 A34 1.89923 0.00000 0.00000 0.00010 0.00010 1.89933 A35 1.89389 0.00001 0.00000 0.00062 0.00062 1.89451 A36 1.88945 0.00001 0.00000 -0.00006 -0.00006 1.88939 D1 -1.15051 -0.00001 0.00000 0.01435 0.01436 -1.13615 D2 1.05558 -0.00002 0.00000 0.01272 0.01272 1.06830 D3 3.12456 0.00006 0.00000 0.01456 0.01455 3.13911 D4 0.95287 0.00001 0.00000 0.01586 0.01587 0.96874 D5 -3.12422 0.00000 0.00000 0.01422 0.01422 -3.11000 D6 -1.05525 0.00008 0.00000 0.01606 0.01605 -1.03919 D7 3.03547 0.00000 0.00000 0.01624 0.01625 3.05172 D8 -1.04163 0.00000 0.00000 0.01461 0.01461 -1.02702 D9 1.02734 0.00008 0.00000 0.01645 0.01644 1.04378 D10 2.52930 -0.00002 0.00000 0.05094 0.05092 2.58022 D11 0.44023 -0.00004 0.00000 0.05087 0.05089 0.49112 D12 -1.68727 -0.00010 0.00000 0.03412 0.03412 -1.65315 D13 0.34325 0.00008 0.00000 0.05301 0.05299 0.39624 D14 -1.74583 0.00006 0.00000 0.05294 0.05296 -1.69286 D15 2.40986 0.00000 0.00000 0.03618 0.03619 2.44606 D16 -1.68903 0.00008 0.00000 0.05592 0.05588 -1.63314 D17 2.50508 0.00006 0.00000 0.05584 0.05585 2.56094 D18 0.37759 0.00001 0.00000 0.03909 0.03908 0.41667 D19 3.09660 -0.00003 0.00000 -0.00789 -0.00789 3.08871 D20 -1.08826 -0.00003 0.00000 -0.00858 -0.00858 -1.09684 D21 1.00173 -0.00003 0.00000 -0.00925 -0.00925 0.99248 D22 -0.98786 0.00011 0.00000 -0.00526 -0.00526 -0.99311 D23 1.11047 0.00011 0.00000 -0.00595 -0.00595 1.10452 D24 -3.08273 0.00010 0.00000 -0.00662 -0.00661 -3.08934 D25 1.00770 -0.00010 0.00000 -0.01183 -0.01183 0.99587 D26 3.10603 -0.00011 0.00000 -0.01252 -0.01253 3.09351 D27 -1.08717 -0.00011 0.00000 -0.01319 -0.01319 -1.10036 D28 -0.25566 -0.00017 0.00000 -0.03872 -0.03872 -0.29438 D29 -2.12980 -0.00002 0.00000 -0.04888 -0.04888 -2.17868 D30 1.76423 0.00003 0.00000 -0.03640 -0.03640 1.72783 D31 1.81153 -0.00023 0.00000 -0.05718 -0.05716 1.75437 D32 -0.06261 -0.00009 0.00000 -0.06734 -0.06732 -0.12993 D33 -2.45177 -0.00003 0.00000 -0.05485 -0.05484 -2.50660 D34 -2.37803 -0.00019 0.00000 -0.05578 -0.05579 -2.43382 D35 2.03102 -0.00004 0.00000 -0.06594 -0.06596 1.96506 D36 -0.35814 0.00001 0.00000 -0.05345 -0.05347 -0.41161 D37 1.19565 0.00001 0.00000 -0.01322 -0.01322 1.18243 D38 -3.00323 0.00000 0.00000 -0.01481 -0.01481 -3.01803 D39 -0.88181 -0.00001 0.00000 -0.01468 -0.01468 -0.89649 D40 3.06852 -0.00006 0.00000 -0.01502 -0.01501 3.05351 D41 -1.13035 -0.00007 0.00000 -0.01661 -0.01660 -1.14695 D42 0.99107 -0.00008 0.00000 -0.01648 -0.01647 0.97460 D43 -1.20210 0.00005 0.00000 -0.00192 -0.00192 -1.20402 D44 0.88221 0.00004 0.00000 -0.00351 -0.00351 0.87870 D45 3.00363 0.00003 0.00000 -0.00338 -0.00338 3.00025 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.115550 0.001800 NO RMS Displacement 0.031320 0.001200 NO Predicted change in Energy=-4.151810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928969 1.538107 -0.113293 2 1 0 1.236931 1.827374 -1.119625 3 1 0 -0.028391 2.010195 0.102612 4 1 0 1.660538 1.922913 0.597384 5 6 0 0.831218 0.018876 0.010966 6 6 0 -0.281575 -0.568586 -0.882747 7 1 0 0.008224 -1.562991 -1.221971 8 1 0 -0.471650 0.039807 -1.768753 9 6 0 -1.495617 -0.672413 0.041696 10 1 0 -0.832037 -0.565922 1.092544 11 1 0 -1.928157 -1.669275 0.096171 12 6 0 -2.538400 0.410855 -0.024624 13 1 0 -3.055818 0.366099 -0.988031 14 1 0 -3.285833 0.296173 0.759482 15 1 0 -2.099887 1.403682 0.063678 16 6 0 2.188065 -0.622446 -0.250156 17 1 0 2.129376 -1.701007 -0.108864 18 1 0 2.511627 -0.418285 -1.272279 19 1 0 2.939276 -0.223721 0.431907 20 8 0 0.431066 -0.333578 1.333570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091430 0.000000 3 H 1.089045 1.768707 0.000000 4 H 1.090106 1.771070 1.762072 0.000000 5 C 1.527435 2.171060 2.170870 2.158012 0.000000 6 C 2.548653 2.846506 2.772209 3.488576 1.543420 7 H 3.419612 3.607599 3.810973 4.265176 2.167893 8 H 2.635750 2.556562 2.753345 3.700124 2.205743 9 C 3.284667 3.881291 3.058243 4.123812 2.427548 10 H 2.997019 3.860335 2.874402 3.557023 2.068385 11 H 4.300505 4.870575 4.140972 5.102329 3.235933 12 C 3.647082 4.178358 2.978963 4.506029 3.392527 13 H 4.244678 4.536555 3.613567 5.213562 4.028350 14 H 4.479809 5.131375 3.739021 5.209524 4.193719 15 H 3.036998 3.565680 2.158812 3.833437 3.242197 16 C 2.504405 2.768077 3.459468 2.734129 1.523323 17 H 3.454397 3.777244 4.298104 3.721746 2.158141 18 H 2.770473 2.586723 3.773530 3.114675 2.159074 19 H 2.728116 3.084189 3.729056 2.504115 2.163320 20 O 2.417545 3.367090 2.686937 2.673074 1.426053 6 7 8 9 10 6 C 0.000000 7 H 1.089907 0.000000 8 H 1.091456 1.760174 0.000000 9 C 1.529468 2.156738 2.198521 0.000000 10 H 2.050559 2.656533 2.946830 1.247382 0.000000 11 H 2.209305 2.344859 2.918959 1.088022 1.847059 12 C 2.605559 3.437295 2.729673 1.505080 2.261378 13 H 2.929358 3.628287 2.719176 2.138474 3.184754 14 H 3.531329 4.270065 3.791744 2.158297 2.622069 15 H 2.844612 3.859815 2.805194 2.162359 2.558388 16 C 2.549941 2.565299 3.133496 3.695563 3.305610 17 H 2.773799 2.399446 3.542739 3.771107 3.391426 18 H 2.824235 2.753164 3.058802 4.224821 4.098082 19 H 3.495874 3.622158 4.067772 4.474580 3.844002 20 O 2.339904 2.867236 3.252494 2.344324 1.306717 11 12 13 14 15 11 H 0.000000 12 C 2.171158 0.000000 13 H 2.567072 1.094476 0.000000 14 H 2.479163 1.089326 1.763973 0.000000 15 H 3.077923 1.088943 1.759680 1.765556 0.000000 16 C 4.261347 4.843351 5.387020 5.641523 4.752917 17 H 4.062834 5.123982 5.650849 5.836715 5.249336 18 H 4.811373 5.267531 5.629608 6.184581 5.135212 19 H 5.088639 5.533177 6.189125 6.255364 5.308220 20 O 2.980130 3.349120 4.247086 3.813332 3.322111 16 17 18 19 20 16 C 0.000000 17 H 1.089359 0.000000 18 H 1.091380 1.773422 0.000000 19 H 1.090188 1.769392 1.767764 0.000000 20 O 2.382997 2.614333 3.335619 2.667617 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.909570 1.554576 -0.117802 2 1 0 1.215734 1.843922 -1.124660 3 1 0 -0.053918 2.015612 0.094696 4 1 0 1.635075 1.950982 0.592717 5 6 0 0.830330 0.034722 0.011898 6 6 0 -0.273546 -0.569695 -0.881568 7 1 0 0.029091 -1.561690 -1.216613 8 1 0 -0.469526 0.033050 -1.770143 9 6 0 -1.487859 -0.685091 0.041145 10 1 0 -0.827514 -0.566566 1.092742 11 1 0 -1.908176 -1.687004 0.098552 12 6 0 -2.543794 0.384985 -0.030985 13 1 0 -3.058905 0.330315 -0.995116 14 1 0 -3.291151 0.263975 0.752242 15 1 0 -2.117709 1.383462 0.054410 16 6 0 2.195441 -0.590774 -0.244499 17 1 0 2.149799 -1.669451 -0.099327 18 1 0 2.518281 -0.386393 -1.266807 19 1 0 2.940466 -0.180313 0.437389 20 8 0 0.432199 -0.317781 1.335099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2935543 1.7606875 1.6526950 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.9536313639 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 = 333.9410010321 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.49D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001638 0.000009 -0.003060 Ang= 0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -311.620122516 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 0.000031797 -0.000034578 0.000012240 2 1 0.000030053 0.000013138 -0.000010763 3 1 0.000054434 0.000019353 -0.000006592 4 1 -0.000001377 0.000012036 0.000019942 5 6 -0.000147413 0.000275415 -0.000189951 6 6 0.000252333 -0.000704334 0.000457658 7 1 -0.000065631 0.000043770 -0.000328203 8 1 -0.000028209 0.000279615 0.000158938 9 6 0.000241232 0.000446141 0.000217637 10 1 -0.000620209 -0.000226669 -0.000556506 11 1 0.000163384 -0.000070063 0.000282041 12 6 0.000041253 -0.000011536 -0.000025220 13 1 -0.000047127 -0.000014729 0.000005425 14 1 -0.000018699 -0.000016213 -0.000003610 15 1 -0.000069294 -0.000004516 -0.000013174 16 6 -0.000059150 -0.000063502 0.000108888 17 1 0.000018606 -0.000023368 -0.000006634 18 1 0.000015134 0.000020589 -0.000004554 19 1 0.000012679 -0.000021784 0.000025715 20 8 0.000196204 0.000081236 -0.000143279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704334 RMS 0.000199520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817021 RMS 0.000131058 Search for a saddle point. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.44374 0.00169 0.00232 0.00291 0.00348 Eigenvalues --- 0.00848 0.02424 0.03552 0.03842 0.04103 Eigenvalues --- 0.04259 0.04394 0.04409 0.04471 0.04512 Eigenvalues --- 0.04574 0.04862 0.06453 0.07243 0.08517 Eigenvalues --- 0.08730 0.11125 0.11833 0.11923 0.12228 Eigenvalues --- 0.12605 0.13109 0.13874 0.14114 0.14483 Eigenvalues --- 0.14658 0.14877 0.17034 0.19343 0.21221 Eigenvalues --- 0.23582 0.26061 0.26720 0.29639 0.30634 Eigenvalues --- 0.31754 0.32282 0.32578 0.32730 0.32864 Eigenvalues --- 0.32947 0.32984 0.33141 0.33321 0.33516 Eigenvalues --- 0.33589 0.33682 0.38678 0.49848 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 0.71992 -0.38879 -0.26267 -0.15600 0.13671 A14 A21 A23 D39 A11 1 0.12936 0.11638 0.11082 0.10411 -0.10308 RFO step: Lambda0=2.666519162D-06 Lambda=-4.54622594D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01624537 RMS(Int)= 0.00009753 Iteration 2 RMS(Cart)= 0.00012864 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06250 0.00002 0.00000 0.00008 0.00008 2.06259 R2 2.05800 -0.00004 0.00000 0.00039 0.00039 2.05838 R3 2.06000 0.00002 0.00000 0.00003 0.00003 2.06004 R4 2.88643 0.00002 0.00000 -0.00042 -0.00042 2.88602 R5 2.91664 0.00009 0.00000 0.00082 0.00082 2.91747 R6 2.87866 0.00001 0.00000 -0.00011 -0.00011 2.87855 R7 2.69485 -0.00021 0.00000 0.00017 0.00017 2.69502 R8 2.05963 0.00004 0.00000 -0.00012 -0.00012 2.05951 R9 2.06255 0.00003 0.00000 0.00015 0.00015 2.06270 R10 2.89028 0.00019 0.00000 -0.00030 -0.00030 2.88997 R11 2.35721 -0.00082 0.00000 -0.00211 -0.00211 2.35510 R12 2.05606 0.00001 0.00000 0.00010 0.00010 2.05616 R13 2.84419 0.00003 0.00000 -0.00067 -0.00067 2.84352 R14 2.06826 0.00002 0.00000 0.00007 0.00007 2.06833 R15 2.05853 0.00001 0.00000 0.00005 0.00005 2.05857 R16 2.05780 -0.00003 0.00000 0.00033 0.00033 2.05814 R17 2.05859 0.00002 0.00000 0.00007 0.00007 2.05866 R18 2.06241 0.00001 0.00000 0.00007 0.00007 2.06248 R19 2.06016 0.00002 0.00000 0.00008 0.00008 2.06024 A1 1.89225 -0.00002 0.00000 0.00010 0.00010 1.89235 A2 1.89461 -0.00001 0.00000 0.00014 0.00014 1.89475 A3 1.93551 0.00000 0.00000 0.00040 0.00040 1.93590 A4 1.88355 -0.00003 0.00000 0.00025 0.00025 1.88380 A5 1.93775 0.00006 0.00000 -0.00111 -0.00111 1.93664 A6 1.91879 -0.00001 0.00000 0.00025 0.00025 1.91904 A7 1.95801 0.00012 0.00000 -0.00155 -0.00155 1.95646 A8 1.92601 -0.00002 0.00000 0.00127 0.00127 1.92728 A9 1.91690 -0.00002 0.00000 -0.00142 -0.00142 1.91548 A10 1.96351 -0.00007 0.00000 0.00082 0.00082 1.96433 A11 1.81384 0.00005 0.00000 0.00178 0.00178 1.81562 A12 1.88059 -0.00006 0.00000 -0.00097 -0.00097 1.87962 A13 1.91324 -0.00005 0.00000 0.00648 0.00647 1.91970 A14 1.96432 -0.00030 0.00000 -0.00566 -0.00567 1.95865 A15 1.82157 0.00060 0.00000 0.00047 0.00045 1.82201 A16 1.87782 0.00009 0.00000 -0.00084 -0.00082 1.87700 A17 1.91478 -0.00010 0.00000 0.00534 0.00533 1.92011 A18 1.97171 -0.00024 0.00000 -0.00514 -0.00516 1.96655 A19 1.65201 0.00013 0.00000 0.00216 0.00216 1.65418 A20 1.99108 -0.00006 0.00000 0.00108 0.00107 1.99215 A21 2.06515 0.00008 0.00000 -0.00043 -0.00043 2.06472 A22 1.82092 -0.00015 0.00000 -0.00828 -0.00828 1.81264 A23 1.92224 -0.00002 0.00000 0.00129 0.00129 1.92353 A24 1.96731 0.00001 0.00000 0.00263 0.00263 1.96994 A25 1.91442 0.00001 0.00000 0.00052 0.00052 1.91494 A26 1.94754 -0.00003 0.00000 0.00043 0.00043 1.94797 A27 1.95372 0.00010 0.00000 -0.00106 -0.00106 1.95266 A28 1.88066 -0.00002 0.00000 -0.00034 -0.00034 1.88032 A29 1.87448 -0.00003 0.00000 0.00007 0.00007 1.87455 A30 1.89012 -0.00002 0.00000 0.00039 0.00039 1.89051 A31 1.92475 0.00003 0.00000 -0.00001 -0.00001 1.92475 A32 1.92394 0.00000 0.00000 0.00067 0.00067 1.92461 A33 1.93108 0.00001 0.00000 -0.00035 -0.00035 1.93073 A34 1.89933 -0.00001 0.00000 -0.00002 -0.00002 1.89931 A35 1.89451 -0.00002 0.00000 -0.00031 -0.00031 1.89420 A36 1.88939 0.00000 0.00000 0.00001 0.00001 1.88940 D1 -1.13615 0.00003 0.00000 -0.00502 -0.00502 -1.14117 D2 1.06830 0.00001 0.00000 -0.00413 -0.00413 1.06418 D3 3.13911 -0.00009 0.00000 -0.00542 -0.00542 3.13368 D4 0.96874 0.00005 0.00000 -0.00538 -0.00538 0.96336 D5 -3.11000 0.00003 0.00000 -0.00448 -0.00448 -3.11448 D6 -1.03919 -0.00007 0.00000 -0.00578 -0.00578 -1.04497 D7 3.05172 0.00005 0.00000 -0.00561 -0.00561 3.04611 D8 -1.02702 0.00002 0.00000 -0.00471 -0.00471 -1.03174 D9 1.04378 -0.00008 0.00000 -0.00601 -0.00601 1.03777 D10 2.58022 -0.00017 0.00000 -0.02559 -0.02560 2.55462 D11 0.49112 -0.00006 0.00000 -0.02529 -0.02528 0.46584 D12 -1.65315 0.00001 0.00000 -0.01606 -0.01606 -1.66920 D13 0.39624 -0.00017 0.00000 -0.02672 -0.02672 0.36952 D14 -1.69286 -0.00006 0.00000 -0.02641 -0.02640 -1.71926 D15 2.44606 0.00000 0.00000 -0.01718 -0.01718 2.42888 D16 -1.63314 -0.00010 0.00000 -0.02700 -0.02701 -1.66016 D17 2.56094 0.00001 0.00000 -0.02670 -0.02669 2.53425 D18 0.41667 0.00008 0.00000 -0.01747 -0.01747 0.39920 D19 3.08871 -0.00004 0.00000 0.00430 0.00430 3.09300 D20 -1.09684 -0.00004 0.00000 0.00469 0.00469 -1.09215 D21 0.99248 -0.00004 0.00000 0.00491 0.00491 0.99739 D22 -0.99311 0.00004 0.00000 0.00386 0.00387 -0.98925 D23 1.10452 0.00005 0.00000 0.00426 0.00426 1.10879 D24 -3.08934 0.00005 0.00000 0.00448 0.00448 -3.08486 D25 0.99587 0.00003 0.00000 0.00588 0.00588 1.00175 D26 3.09351 0.00003 0.00000 0.00627 0.00627 3.09978 D27 -1.10036 0.00003 0.00000 0.00649 0.00649 -1.09386 D28 -0.29438 -0.00010 0.00000 0.01711 0.01711 -0.27727 D29 -2.17868 0.00001 0.00000 0.02506 0.02506 -2.15363 D30 1.72783 -0.00002 0.00000 0.01988 0.01988 1.74771 D31 1.75437 0.00011 0.00000 0.02743 0.02744 1.78181 D32 -0.12993 0.00023 0.00000 0.03538 0.03539 -0.09454 D33 -2.50660 0.00019 0.00000 0.03020 0.03021 -2.47639 D34 -2.43382 0.00000 0.00000 0.02670 0.02669 -2.40713 D35 1.96506 0.00012 0.00000 0.03465 0.03464 1.99970 D36 -0.41161 0.00008 0.00000 0.02947 0.02946 -0.38215 D37 1.18243 -0.00003 0.00000 0.00468 0.00468 1.18711 D38 -3.01803 -0.00007 0.00000 0.00486 0.00486 -3.01317 D39 -0.89649 -0.00006 0.00000 0.00491 0.00491 -0.89157 D40 3.05351 0.00016 0.00000 0.00805 0.00805 3.06156 D41 -1.14695 0.00011 0.00000 0.00823 0.00823 -1.13872 D42 0.97460 0.00013 0.00000 0.00829 0.00829 0.98288 D43 -1.20402 -0.00003 0.00000 0.00018 0.00018 -1.20384 D44 0.87870 -0.00008 0.00000 0.00037 0.00036 0.87907 D45 3.00025 -0.00006 0.00000 0.00042 0.00042 3.00067 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.057917 0.001800 NO RMS Displacement 0.016246 0.001200 NO Predicted change in Energy=-2.169712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942317 1.541278 -0.116783 2 1 0 1.258450 1.826484 -1.121786 3 1 0 -0.013890 2.019352 0.091971 4 1 0 1.671616 1.923116 0.597846 5 6 0 0.833472 0.023266 0.010391 6 6 0 -0.283306 -0.555912 -0.884511 7 1 0 0.003874 -1.542785 -1.246968 8 1 0 -0.480086 0.070456 -1.756515 9 6 0 -1.493129 -0.670922 0.043866 10 1 0 -0.830456 -0.554211 1.092874 11 1 0 -1.910133 -1.673783 0.109281 12 6 0 -2.549593 0.398330 -0.025297 13 1 0 -3.072464 0.339307 -0.985028 14 1 0 -3.290992 0.281463 0.764231 15 1 0 -2.121944 1.397005 0.051813 16 6 0 2.185403 -0.629992 -0.246264 17 1 0 2.116319 -1.708215 -0.106808 18 1 0 2.515701 -0.427344 -1.266572 19 1 0 2.937110 -0.239334 0.439975 20 8 0 0.429655 -0.321704 1.333951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091473 0.000000 3 H 1.089249 1.768970 0.000000 4 H 1.090125 1.771208 1.762413 0.000000 5 C 1.527214 2.171181 2.170031 2.158013 0.000000 6 C 2.547502 2.847652 2.767325 3.487791 1.543856 7 H 3.416056 3.597444 3.805508 4.265814 2.172947 8 H 2.622073 2.551279 2.726249 3.688521 2.202185 9 C 3.294091 3.894479 3.070510 4.129350 2.428187 10 H 2.999512 3.864707 2.879551 3.555639 2.067343 11 H 4.303975 4.879274 4.151540 5.099540 3.227557 12 C 3.675342 4.212257 3.011852 4.531212 3.403979 13 H 4.279842 4.581181 3.652034 5.245973 4.043152 14 H 4.503802 5.161548 3.769827 5.229741 4.200732 15 H 3.072285 3.604005 2.198368 3.868596 3.259349 16 C 2.505283 2.767680 3.459814 2.737675 1.523264 17 H 3.455081 3.776270 4.297913 3.725703 2.158114 18 H 2.770022 2.584837 3.772372 3.116600 2.159532 19 H 2.731256 3.086195 3.732448 2.510496 2.163052 20 O 2.416228 3.366342 2.686966 2.668995 1.426143 6 7 8 9 10 6 C 0.000000 7 H 1.089846 0.000000 8 H 1.091535 1.759659 0.000000 9 C 1.529308 2.160420 2.194827 0.000000 10 H 2.051689 2.673620 2.938024 1.246264 0.000000 11 H 2.209938 2.349467 2.927217 1.088073 1.840271 12 C 2.604780 3.432288 2.717991 1.504725 2.261210 13 H 2.931027 3.615901 2.718069 2.138571 3.184753 14 H 3.530683 4.269537 3.781518 2.158304 2.619274 15 H 2.840981 3.853349 2.779475 2.161433 2.561053 16 C 2.550955 2.567813 3.142660 3.690182 3.300672 17 H 2.773234 2.406191 3.553382 3.758563 3.384441 18 H 2.827887 2.748430 3.076132 4.224606 4.096321 19 H 3.496508 3.626104 4.074036 4.468802 3.836662 20 O 2.341953 2.886775 3.245366 2.341660 1.303862 11 12 13 14 15 11 H 0.000000 12 C 2.172710 0.000000 13 H 2.569252 1.094515 0.000000 14 H 2.481676 1.089351 1.763804 0.000000 15 H 3.078621 1.089120 1.759902 1.765969 0.000000 16 C 4.241383 4.850408 5.397266 5.642939 4.769780 17 H 4.032394 5.120049 5.646865 5.827224 5.256465 18 H 4.799437 5.280123 5.647531 6.192274 5.155011 19 H 5.065844 5.543194 6.203260 6.258245 5.331257 20 O 2.966908 3.352897 4.251992 3.812034 3.332940 16 17 18 19 20 16 C 0.000000 17 H 1.089397 0.000000 18 H 1.091417 1.773468 0.000000 19 H 1.090230 1.769260 1.767834 0.000000 20 O 2.382179 2.615920 3.335487 2.663327 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.928140 1.553557 -0.115962 2 1 0 1.243158 1.841516 -1.120530 3 1 0 -0.032583 2.023110 0.091396 4 1 0 1.652988 1.941909 0.599685 5 6 0 0.832632 0.034643 0.011153 6 6 0 -0.277665 -0.554500 -0.885308 7 1 0 0.018808 -1.538795 -1.247291 8 1 0 -0.478767 0.070047 -1.757631 9 6 0 -1.487742 -0.680229 0.041347 10 1 0 -0.827635 -0.557570 1.091293 11 1 0 -1.895895 -1.686760 0.106229 12 6 0 -2.553583 0.379571 -0.029393 13 1 0 -3.074536 0.315847 -0.989867 14 1 0 -3.295041 0.256148 0.759081 15 1 0 -2.134953 1.382018 0.048265 16 6 0 2.190690 -0.606566 -0.243529 17 1 0 2.131009 -1.685354 -0.104103 18 1 0 2.520630 -0.401037 -1.263377 19 1 0 2.937908 -0.209197 0.443759 20 8 0 0.430010 -0.313842 1.334156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2995683 1.7542682 1.6485090 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8287411660 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 = 333.8161297271 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.49D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001095 -0.000090 0.001638 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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) = -311.620142784 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 -0.000008023 -0.000009985 -0.000004138 2 1 0.000003165 0.000001585 0.000000754 3 1 -0.000035221 0.000002418 -0.000002615 4 1 -0.000005191 0.000002350 0.000005767 5 6 -0.000000545 -0.000011061 0.000001646 6 6 0.000002275 -0.000000501 -0.000017088 7 1 -0.000001284 0.000002741 -0.000005569 8 1 0.000001239 0.000012012 0.000005648 9 6 -0.000037889 -0.000035722 -0.000033299 10 1 0.000014370 0.000013137 0.000030201 11 1 0.000007149 -0.000003395 0.000007001 12 6 0.000030016 0.000006949 0.000001602 13 1 -0.000000689 -0.000002707 -0.000002875 14 1 -0.000001182 0.000001647 -0.000000232 15 1 0.000027104 0.000014191 -0.000002973 16 6 -0.000001411 0.000000404 0.000006495 17 1 -0.000000096 -0.000001265 0.000000754 18 1 0.000001538 0.000002863 0.000000472 19 1 0.000000973 0.000000144 0.000004354 20 8 0.000003704 0.000004195 0.000004096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037889 RMS 0.000012530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095315 RMS 0.000022192 Search for a saddle point. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.44202 0.00168 0.00232 0.00290 0.00363 Eigenvalues --- 0.00848 0.02419 0.03550 0.03840 0.04106 Eigenvalues --- 0.04259 0.04393 0.04408 0.04472 0.04512 Eigenvalues --- 0.04577 0.04861 0.06453 0.07242 0.08517 Eigenvalues --- 0.08730 0.11125 0.11833 0.11923 0.12227 Eigenvalues --- 0.12607 0.13109 0.13875 0.14114 0.14488 Eigenvalues --- 0.14658 0.14881 0.17039 0.19364 0.21221 Eigenvalues --- 0.23586 0.26063 0.26721 0.29640 0.30639 Eigenvalues --- 0.31753 0.32282 0.32578 0.32730 0.32864 Eigenvalues --- 0.32947 0.32984 0.33141 0.33320 0.33516 Eigenvalues --- 0.33589 0.33689 0.38678 0.49827 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 -0.71949 0.38856 0.26301 0.15637 -0.13524 A14 A21 A23 D39 A11 1 -0.12787 -0.11666 -0.11098 -0.10413 0.10327 RFO step: Lambda0=9.928438849D-09 Lambda=-4.15167406D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126207 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06259 0.00000 0.00000 0.00001 0.00001 2.06259 R2 2.05838 0.00003 0.00000 0.00005 0.00005 2.05844 R3 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R4 2.88602 -0.00001 0.00000 0.00004 0.00004 2.88606 R5 2.91747 -0.00003 0.00000 -0.00001 -0.00001 2.91745 R6 2.87855 0.00000 0.00000 -0.00004 -0.00004 2.87851 R7 2.69502 0.00000 0.00000 -0.00002 -0.00002 2.69500 R8 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R9 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R10 2.88997 -0.00003 0.00000 0.00002 0.00002 2.88999 R11 2.35510 0.00004 0.00000 -0.00004 -0.00004 2.35506 R12 2.05616 0.00000 0.00000 -0.00002 -0.00002 2.05614 R13 2.84352 -0.00002 0.00000 0.00000 0.00000 2.84352 R14 2.06833 0.00000 0.00000 0.00000 0.00000 2.06834 R15 2.05857 0.00000 0.00000 0.00001 0.00001 2.05859 R16 2.05814 0.00002 0.00000 0.00003 0.00003 2.05816 R17 2.05866 0.00000 0.00000 0.00001 0.00001 2.05867 R18 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R19 2.06024 0.00000 0.00000 0.00001 0.00001 2.06025 A1 1.89235 0.00000 0.00000 -0.00005 -0.00005 1.89230 A2 1.89475 0.00000 0.00000 0.00003 0.00003 1.89478 A3 1.93590 0.00000 0.00000 0.00003 0.00003 1.93593 A4 1.88380 0.00001 0.00000 0.00001 0.00001 1.88381 A5 1.93664 -0.00002 0.00000 -0.00002 -0.00002 1.93662 A6 1.91904 0.00001 0.00000 0.00000 0.00000 1.91904 A7 1.95646 -0.00006 0.00000 -0.00024 -0.00024 1.95622 A8 1.92728 0.00003 0.00000 0.00011 0.00011 1.92739 A9 1.91548 0.00000 0.00000 -0.00005 -0.00005 1.91542 A10 1.96433 0.00003 0.00000 0.00017 0.00017 1.96451 A11 1.81562 0.00001 0.00000 0.00006 0.00006 1.81569 A12 1.87962 -0.00002 0.00000 -0.00006 -0.00006 1.87957 A13 1.91970 0.00004 0.00000 0.00020 0.00020 1.91990 A14 1.95865 0.00001 0.00000 -0.00018 -0.00018 1.95847 A15 1.82201 -0.00010 0.00000 -0.00019 -0.00019 1.82183 A16 1.87700 -0.00002 0.00000 0.00011 0.00011 1.87711 A17 1.92011 0.00004 0.00000 0.00021 0.00021 1.92032 A18 1.96655 0.00002 0.00000 -0.00014 -0.00014 1.96641 A19 1.65418 0.00003 0.00000 0.00011 0.00011 1.65429 A20 1.99215 0.00004 0.00000 0.00030 0.00030 1.99245 A21 2.06472 -0.00009 0.00000 -0.00047 -0.00047 2.06425 A22 1.81264 -0.00001 0.00000 0.00022 0.00022 1.81286 A23 1.92353 -0.00001 0.00000 -0.00056 -0.00056 1.92297 A24 1.96994 0.00005 0.00000 0.00035 0.00035 1.97029 A25 1.91494 0.00000 0.00000 0.00006 0.00006 1.91500 A26 1.94797 0.00001 0.00000 0.00010 0.00010 1.94807 A27 1.95266 -0.00003 0.00000 -0.00020 -0.00020 1.95245 A28 1.88032 0.00000 0.00000 0.00000 0.00000 1.88032 A29 1.87455 0.00001 0.00000 0.00003 0.00003 1.87459 A30 1.89051 0.00001 0.00000 0.00002 0.00002 1.89053 A31 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A32 1.92461 0.00000 0.00000 0.00001 0.00001 1.92462 A33 1.93073 0.00000 0.00000 -0.00002 -0.00002 1.93072 A34 1.89931 0.00000 0.00000 0.00001 0.00001 1.89932 A35 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A36 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 D1 -1.14117 -0.00001 0.00000 -0.00111 -0.00111 -1.14228 D2 1.06418 0.00000 0.00000 -0.00098 -0.00098 1.06320 D3 3.13368 0.00001 0.00000 -0.00102 -0.00102 3.13267 D4 0.96336 -0.00002 0.00000 -0.00117 -0.00117 0.96220 D5 -3.11448 0.00000 0.00000 -0.00103 -0.00103 -3.11551 D6 -1.04497 0.00000 0.00000 -0.00107 -0.00107 -1.04604 D7 3.04611 -0.00002 0.00000 -0.00117 -0.00117 3.04494 D8 -1.03174 0.00000 0.00000 -0.00103 -0.00103 -1.03277 D9 1.03777 0.00000 0.00000 -0.00107 -0.00107 1.03670 D10 2.55462 0.00002 0.00000 0.00066 0.00066 2.55528 D11 0.46584 0.00000 0.00000 0.00051 0.00051 0.46635 D12 -1.66920 0.00004 0.00000 0.00090 0.00090 -1.66830 D13 0.36952 0.00000 0.00000 0.00057 0.00057 0.37008 D14 -1.71926 -0.00002 0.00000 0.00041 0.00041 -1.71885 D15 2.42888 0.00002 0.00000 0.00081 0.00081 2.42969 D16 -1.66016 0.00000 0.00000 0.00051 0.00051 -1.65965 D17 2.53425 -0.00002 0.00000 0.00036 0.00036 2.53461 D18 0.39920 0.00001 0.00000 0.00076 0.00076 0.39996 D19 3.09300 0.00001 0.00000 0.00032 0.00032 3.09332 D20 -1.09215 0.00001 0.00000 0.00034 0.00034 -1.09181 D21 0.99739 0.00001 0.00000 0.00033 0.00033 0.99772 D22 -0.98925 -0.00002 0.00000 0.00022 0.00022 -0.98903 D23 1.10879 -0.00002 0.00000 0.00024 0.00024 1.10902 D24 -3.08486 -0.00002 0.00000 0.00023 0.00023 -3.08463 D25 1.00175 0.00000 0.00000 0.00036 0.00036 1.00210 D26 3.09978 0.00000 0.00000 0.00038 0.00038 3.10016 D27 -1.09386 0.00000 0.00000 0.00037 0.00037 -1.09349 D28 -0.27727 -0.00001 0.00000 -0.00072 -0.00072 -0.27800 D29 -2.15363 -0.00002 0.00000 -0.00109 -0.00109 -2.15471 D30 1.74771 -0.00004 0.00000 -0.00148 -0.00148 1.74623 D31 1.78181 0.00000 0.00000 -0.00049 -0.00049 1.78132 D32 -0.09454 -0.00001 0.00000 -0.00085 -0.00085 -0.09540 D33 -2.47639 -0.00002 0.00000 -0.00125 -0.00125 -2.47764 D34 -2.40713 0.00002 0.00000 -0.00030 -0.00030 -2.40743 D35 1.99970 0.00001 0.00000 -0.00066 -0.00066 1.99904 D36 -0.38215 0.00000 0.00000 -0.00106 -0.00106 -0.38321 D37 1.18711 0.00001 0.00000 0.00115 0.00115 1.18825 D38 -3.01317 0.00002 0.00000 0.00125 0.00125 -3.01193 D39 -0.89157 0.00002 0.00000 0.00120 0.00120 -0.89037 D40 3.06156 -0.00001 0.00000 0.00065 0.00065 3.06221 D41 -1.13872 -0.00001 0.00000 0.00075 0.00075 -1.13797 D42 0.98288 -0.00001 0.00000 0.00070 0.00070 0.98358 D43 -1.20384 0.00000 0.00000 0.00078 0.00078 -1.20306 D44 0.87907 0.00000 0.00000 0.00088 0.00088 0.87994 D45 3.00067 0.00000 0.00000 0.00083 0.00083 3.00150 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005353 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-2.026195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940964 1.540900 -0.116761 2 1 0 1.257848 1.826391 -1.121450 3 1 0 -0.015894 2.018167 0.091005 4 1 0 1.669200 1.923355 0.598622 5 6 0 0.833258 0.022776 0.010318 6 6 0 -0.283274 -0.556823 -0.884608 7 1 0 0.003952 -1.543742 -1.246883 8 1 0 -0.479999 0.069503 -1.756662 9 6 0 -1.493173 -0.671383 0.043742 10 1 0 -0.830598 -0.555081 1.092830 11 1 0 -1.911069 -1.673875 0.108981 12 6 0 -2.548303 0.399203 -0.025142 13 1 0 -3.071870 0.340578 -0.984520 14 1 0 -3.289373 0.283704 0.764904 15 1 0 -2.119111 1.397280 0.051338 16 6 0 2.185598 -0.629588 -0.246335 17 1 0 2.117135 -1.707899 -0.107236 18 1 0 2.515948 -0.426401 -1.266521 19 1 0 2.936954 -0.238701 0.440167 20 8 0 0.429734 -0.322506 1.333876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091476 0.000000 3 H 1.089278 1.768966 0.000000 4 H 1.090125 1.771231 1.762443 0.000000 5 C 1.527236 2.171221 2.170058 2.158032 0.000000 6 C 2.547310 2.847957 2.766565 3.487608 1.543849 7 H 3.416164 3.598025 3.804935 4.266111 2.173080 8 H 2.621721 2.551521 2.725170 3.688250 2.202055 9 C 3.293172 3.894183 3.068919 4.128095 2.428015 10 H 2.999112 3.864718 2.879062 3.554698 2.067406 11 H 4.303467 4.879330 4.150083 5.098837 3.227954 12 C 3.672445 4.210171 3.007928 4.527633 3.402633 13 H 4.277454 4.579612 3.648294 5.243021 4.042366 14 H 4.500403 5.159015 3.765391 5.225281 4.199235 15 H 3.068051 3.600474 2.193307 3.863622 3.256904 16 C 2.505378 2.767377 3.459908 2.738272 1.523244 17 H 3.455164 3.776004 4.297985 3.726243 2.158099 18 H 2.769982 2.584364 3.772136 3.117226 2.159520 19 H 2.731506 3.085879 3.732918 2.511333 2.163025 20 O 2.416192 3.366327 2.687390 2.668476 1.426134 6 7 8 9 10 6 C 0.000000 7 H 1.089840 0.000000 8 H 1.091541 1.759728 0.000000 9 C 1.529318 2.160580 2.194741 0.000000 10 H 2.051787 2.673608 2.938134 1.246242 0.000000 11 H 2.210145 2.350023 2.927107 1.088064 1.840402 12 C 2.604424 3.432447 2.717489 1.504726 2.260759 13 H 2.931139 3.616653 2.717991 2.138614 3.184476 14 H 3.530440 4.269992 3.781105 2.158379 2.618525 15 H 2.839860 3.852581 2.778226 2.161301 2.560602 16 C 2.551082 2.568337 3.142487 3.690427 3.300963 17 H 2.773310 2.406509 3.553149 3.759186 3.385007 18 H 2.828165 2.749357 3.076014 4.224910 4.096641 19 H 3.496584 3.626537 4.073895 4.468825 3.836732 20 O 2.341999 2.886698 3.245414 2.341738 1.304083 11 12 13 14 15 11 H 0.000000 12 C 2.172950 0.000000 13 H 2.569285 1.094516 0.000000 14 H 2.482352 1.089356 1.763811 0.000000 15 H 3.078733 1.089134 1.759935 1.765997 0.000000 16 C 4.242578 4.849449 5.396953 5.641987 4.767318 17 H 4.034146 5.119857 5.647270 5.827301 5.254813 18 H 4.800696 5.279137 5.647256 6.191341 5.152314 19 H 5.066827 5.541794 6.202520 6.256637 5.328359 20 O 2.967478 3.352089 4.251573 3.810903 3.331543 16 17 18 19 20 16 C 0.000000 17 H 1.089399 0.000000 18 H 1.091419 1.773480 0.000000 19 H 1.090235 1.769264 1.767841 0.000000 20 O 2.382105 2.615996 3.335438 2.663060 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.926308 1.553638 -0.115881 2 1 0 1.242012 1.841992 -1.120123 3 1 0 -0.035208 2.022078 0.090463 4 1 0 1.649947 1.942818 0.600540 5 6 0 0.832408 0.034592 0.011128 6 6 0 -0.277431 -0.555308 -0.885390 7 1 0 0.019403 -1.539555 -1.247189 8 1 0 -0.478648 0.069140 -1.757765 9 6 0 -1.487575 -0.680970 0.041203 10 1 0 -0.827629 -0.558522 1.091249 11 1 0 -1.896312 -1.687267 0.105891 12 6 0 -2.552422 0.379847 -0.029279 13 1 0 -3.074028 0.316359 -0.989416 14 1 0 -3.293547 0.257560 0.759693 15 1 0 -2.132555 1.381839 0.047768 16 6 0 2.191074 -0.605296 -0.243517 17 1 0 2.132345 -1.684186 -0.104455 18 1 0 2.521025 -0.399120 -1.263232 19 1 0 2.937795 -0.207473 0.444057 20 8 0 0.430154 -0.314335 1.334117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2990332 1.7550596 1.6491229 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8493257508 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 = 333.8367113868 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.49D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000005 -0.000156 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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) = -311.620142972 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 0.000000056 0.000000476 0.000002323 2 1 -0.000000462 0.000000295 0.000001592 3 1 0.000008450 0.000000385 -0.000001144 4 1 -0.000000602 -0.000000323 0.000001102 5 6 -0.000006064 0.000005428 -0.000000151 6 6 0.000000095 0.000005551 0.000000710 7 1 0.000002433 -0.000001282 0.000005343 8 1 0.000002368 -0.000006089 -0.000004618 9 6 0.000008396 0.000012573 0.000006862 10 1 -0.000001919 -0.000009003 -0.000003796 11 1 -0.000001571 0.000000617 -0.000004397 12 6 -0.000008014 -0.000001772 -0.000001425 13 1 0.000000895 -0.000000587 -0.000001910 14 1 -0.000000493 -0.000002013 -0.000003195 15 1 -0.000004594 -0.000004250 -0.000000873 16 6 0.000000131 0.000001417 0.000001598 17 1 0.000000474 0.000001314 0.000001721 18 1 0.000000425 0.000000484 0.000002182 19 1 -0.000000507 0.000001162 0.000001426 20 8 0.000000503 -0.000004382 -0.000003352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012573 RMS 0.000003776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019230 RMS 0.000004474 Search for a saddle point. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.44082 0.00049 0.00212 0.00258 0.00302 Eigenvalues --- 0.00844 0.02423 0.03551 0.03837 0.04184 Eigenvalues --- 0.04260 0.04398 0.04408 0.04476 0.04536 Eigenvalues --- 0.04645 0.04864 0.06453 0.07251 0.08523 Eigenvalues --- 0.08733 0.11127 0.11832 0.11923 0.12227 Eigenvalues --- 0.12619 0.13111 0.13878 0.14118 0.14515 Eigenvalues --- 0.14658 0.14907 0.17062 0.19468 0.21221 Eigenvalues --- 0.23597 0.26063 0.26724 0.29648 0.30640 Eigenvalues --- 0.31752 0.32282 0.32578 0.32730 0.32864 Eigenvalues --- 0.32948 0.32984 0.33142 0.33318 0.33517 Eigenvalues --- 0.33589 0.33703 0.38680 0.49788 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 -0.71917 0.38846 0.26321 0.15671 -0.13517 A14 A21 A23 A11 D39 1 -0.12781 -0.11728 -0.11135 0.10342 -0.10341 RFO step: Lambda0=1.529510685D-10 Lambda=-3.88227778D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059359 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R2 2.05844 -0.00001 0.00000 -0.00005 -0.00005 2.05839 R3 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R4 2.88606 0.00000 0.00000 -0.00002 -0.00002 2.88604 R5 2.91745 0.00000 0.00000 -0.00008 -0.00008 2.91737 R6 2.87851 0.00000 0.00000 0.00003 0.00003 2.87854 R7 2.69500 0.00000 0.00000 -0.00002 -0.00002 2.69499 R8 2.05950 0.00000 0.00000 0.00001 0.00001 2.05951 R9 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R10 2.88999 0.00001 0.00000 -0.00001 -0.00001 2.88998 R11 2.35506 0.00000 0.00000 0.00015 0.00015 2.35520 R12 2.05614 0.00000 0.00000 0.00001 0.00001 2.05615 R13 2.84352 0.00000 0.00000 0.00001 0.00001 2.84353 R14 2.06834 0.00000 0.00000 0.00000 0.00000 2.06833 R15 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 R16 2.05816 0.00000 0.00000 -0.00004 -0.00004 2.05812 R17 2.05867 0.00000 0.00000 0.00000 0.00000 2.05866 R18 2.06248 0.00000 0.00000 -0.00001 -0.00001 2.06248 R19 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A1 1.89230 0.00000 0.00000 -0.00003 -0.00003 1.89227 A2 1.89478 0.00000 0.00000 -0.00001 -0.00001 1.89477 A3 1.93593 0.00000 0.00000 -0.00004 -0.00004 1.93589 A4 1.88381 0.00000 0.00000 -0.00002 -0.00002 1.88379 A5 1.93662 0.00001 0.00000 0.00020 0.00020 1.93682 A6 1.91904 0.00000 0.00000 -0.00010 -0.00010 1.91894 A7 1.95622 0.00001 0.00000 0.00027 0.00027 1.95649 A8 1.92739 -0.00001 0.00000 -0.00016 -0.00016 1.92723 A9 1.91542 0.00000 0.00000 0.00012 0.00012 1.91555 A10 1.96451 0.00000 0.00000 -0.00008 -0.00008 1.96443 A11 1.81569 0.00000 0.00000 -0.00014 -0.00014 1.81555 A12 1.87957 0.00000 0.00000 -0.00002 -0.00002 1.87955 A13 1.91990 -0.00001 0.00000 -0.00034 -0.00034 1.91956 A14 1.95847 0.00000 0.00000 0.00031 0.00031 1.95878 A15 1.82183 0.00001 0.00000 0.00002 0.00002 1.82185 A16 1.87711 0.00000 0.00000 -0.00001 -0.00001 1.87710 A17 1.92032 -0.00001 0.00000 -0.00032 -0.00032 1.92000 A18 1.96641 0.00000 0.00000 0.00031 0.00031 1.96671 A19 1.65429 -0.00001 0.00000 -0.00019 -0.00019 1.65410 A20 1.99245 -0.00001 0.00000 -0.00018 -0.00018 1.99227 A21 2.06425 0.00002 0.00000 0.00037 0.00037 2.06461 A22 1.81286 0.00000 0.00000 0.00004 0.00004 1.81290 A23 1.92297 0.00000 0.00000 0.00025 0.00025 1.92322 A24 1.97029 -0.00001 0.00000 -0.00026 -0.00026 1.97003 A25 1.91500 0.00000 0.00000 -0.00003 -0.00003 1.91496 A26 1.94807 0.00000 0.00000 -0.00009 -0.00009 1.94797 A27 1.95245 0.00000 0.00000 0.00015 0.00015 1.95261 A28 1.88032 0.00000 0.00000 -0.00005 -0.00005 1.88027 A29 1.87459 0.00000 0.00000 0.00003 0.00003 1.87462 A30 1.89053 0.00000 0.00000 -0.00001 -0.00001 1.89052 A31 1.92475 0.00000 0.00000 0.00001 0.00001 1.92476 A32 1.92462 0.00000 0.00000 -0.00001 -0.00001 1.92461 A33 1.93072 0.00000 0.00000 0.00000 0.00000 1.93071 A34 1.89932 0.00000 0.00000 0.00001 0.00001 1.89933 A35 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A36 1.88940 0.00000 0.00000 -0.00001 -0.00001 1.88939 D1 -1.14228 0.00000 0.00000 -0.00085 -0.00085 -1.14313 D2 1.06320 0.00000 0.00000 -0.00088 -0.00088 1.06232 D3 3.13267 0.00000 0.00000 -0.00092 -0.00092 3.13175 D4 0.96220 0.00000 0.00000 -0.00078 -0.00078 0.96141 D5 -3.11551 0.00000 0.00000 -0.00081 -0.00081 -3.11632 D6 -1.04604 0.00000 0.00000 -0.00085 -0.00085 -1.04689 D7 3.04494 0.00000 0.00000 -0.00075 -0.00075 3.04419 D8 -1.03277 0.00000 0.00000 -0.00077 -0.00077 -1.03354 D9 1.03670 0.00000 0.00000 -0.00082 -0.00082 1.03589 D10 2.55528 0.00000 0.00000 0.00099 0.00099 2.55627 D11 0.46635 0.00000 0.00000 0.00103 0.00103 0.46737 D12 -1.66830 -0.00001 0.00000 0.00046 0.00046 -1.66784 D13 0.37008 0.00000 0.00000 0.00105 0.00105 0.37114 D14 -1.71885 0.00000 0.00000 0.00109 0.00109 -1.71776 D15 2.42969 0.00000 0.00000 0.00052 0.00052 2.43021 D16 -1.65965 0.00000 0.00000 0.00119 0.00119 -1.65846 D17 2.53461 0.00001 0.00000 0.00123 0.00123 2.53583 D18 0.39996 0.00000 0.00000 0.00066 0.00066 0.40062 D19 3.09332 0.00000 0.00000 -0.00019 -0.00019 3.09313 D20 -1.09181 0.00000 0.00000 -0.00018 -0.00018 -1.09199 D21 0.99772 0.00000 0.00000 -0.00019 -0.00019 0.99753 D22 -0.98903 0.00000 0.00000 -0.00002 -0.00002 -0.98905 D23 1.10902 0.00000 0.00000 0.00000 0.00000 1.10902 D24 -3.08463 0.00000 0.00000 -0.00002 -0.00002 -3.08465 D25 1.00210 0.00000 0.00000 -0.00024 -0.00024 1.00187 D26 3.10016 0.00000 0.00000 -0.00022 -0.00022 3.09994 D27 -1.09349 0.00000 0.00000 -0.00024 -0.00024 -1.09373 D28 -0.27800 0.00000 0.00000 -0.00073 -0.00073 -0.27873 D29 -2.15471 0.00000 0.00000 -0.00064 -0.00064 -2.15536 D30 1.74623 0.00001 0.00000 -0.00043 -0.00043 1.74580 D31 1.78132 0.00000 0.00000 -0.00128 -0.00128 1.78005 D32 -0.09540 0.00000 0.00000 -0.00119 -0.00119 -0.09658 D33 -2.47764 0.00000 0.00000 -0.00098 -0.00098 -2.47862 D34 -2.40743 -0.00001 0.00000 -0.00130 -0.00130 -2.40873 D35 1.99904 0.00000 0.00000 -0.00121 -0.00121 1.99783 D36 -0.38321 0.00000 0.00000 -0.00100 -0.00100 -0.38421 D37 1.18825 0.00000 0.00000 0.00107 0.00107 1.18933 D38 -3.01193 0.00000 0.00000 0.00094 0.00094 -3.01099 D39 -0.89037 0.00000 0.00000 0.00097 0.00097 -0.88941 D40 3.06221 0.00000 0.00000 0.00121 0.00121 3.06342 D41 -1.13797 0.00000 0.00000 0.00107 0.00107 -1.13690 D42 0.98358 0.00000 0.00000 0.00110 0.00110 0.98468 D43 -1.20306 0.00000 0.00000 0.00125 0.00125 -1.20181 D44 0.87994 0.00000 0.00000 0.00111 0.00111 0.88106 D45 3.00150 0.00000 0.00000 0.00114 0.00114 3.00264 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001869 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-1.933492D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940910 1.540900 -0.116524 2 1 0 1.258643 1.826496 -1.120912 3 1 0 -0.016027 2.018268 0.090502 4 1 0 1.668598 1.923201 0.599497 5 6 0 0.833193 0.022763 0.010276 6 6 0 -0.283210 -0.557031 -0.884613 7 1 0 0.004094 -1.544294 -1.245901 8 1 0 -0.479602 0.068514 -1.757302 9 6 0 -1.493280 -0.671211 0.043553 10 1 0 -0.830539 -0.555495 1.092695 11 1 0 -1.911513 -1.673592 0.108428 12 6 0 -2.548337 0.399468 -0.025069 13 1 0 -3.072665 0.340347 -0.983999 14 1 0 -3.288809 0.284333 0.765592 15 1 0 -2.119130 1.397577 0.050605 16 6 0 2.185636 -0.629355 -0.246549 17 1 0 2.117387 -1.707684 -0.107501 18 1 0 2.515848 -0.426045 -1.266751 19 1 0 2.936989 -0.238370 0.439900 20 8 0 0.429739 -0.322932 1.333739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091474 0.000000 3 H 1.089251 1.768922 0.000000 4 H 1.090124 1.771220 1.762406 0.000000 5 C 1.527227 2.171186 2.170173 2.157951 0.000000 6 C 2.547498 2.848570 2.766658 3.487648 1.543808 7 H 3.416364 3.598853 3.805027 4.266098 2.172798 8 H 2.622581 2.552840 2.725953 3.689055 2.202238 9 C 3.293075 3.894561 3.068840 4.127653 2.428000 10 H 2.999186 3.865051 2.879596 3.554274 2.067369 11 H 4.303474 4.879733 4.150063 5.098556 3.228106 12 C 3.672339 4.210746 3.007734 4.527073 3.402631 13 H 4.278157 4.581225 3.648699 5.243326 4.042916 14 H 4.499735 5.159117 3.764755 5.223922 4.198788 15 H 3.067950 3.600803 2.193146 3.863217 3.256985 16 C 2.505246 2.766773 3.459889 2.738369 1.523259 17 H 3.455066 3.775563 4.298066 3.726202 2.158117 18 H 2.769897 2.583752 3.771895 3.117639 2.159527 19 H 2.731253 3.084907 3.732934 2.511310 2.163036 20 O 2.416284 3.366368 2.688040 2.668145 1.426125 6 7 8 9 10 6 C 0.000000 7 H 1.089845 0.000000 8 H 1.091541 1.759728 0.000000 9 C 1.529313 2.160347 2.194953 0.000000 10 H 2.051662 2.672708 2.938541 1.246320 0.000000 11 H 2.210025 2.349570 2.926816 1.088070 1.840497 12 C 2.604708 3.432718 2.718424 1.504729 2.261013 13 H 2.931932 3.617585 2.719535 2.138591 3.184701 14 H 3.530537 4.270034 3.781959 2.158316 2.618282 15 H 2.840022 3.852742 2.779027 2.161393 2.561427 16 C 2.550992 2.568062 3.142115 3.690573 3.300960 17 H 2.773224 2.405963 3.552615 3.759522 3.385007 18 H 2.828059 2.749513 3.075378 4.224940 4.096590 19 H 3.496507 3.626187 4.073692 4.468973 3.836792 20 O 2.341834 2.885731 3.245715 2.341769 1.304028 11 12 13 14 15 11 H 0.000000 12 C 2.172774 0.000000 13 H 2.568584 1.094514 0.000000 14 H 2.482393 1.089357 1.763781 0.000000 15 H 3.078722 1.089112 1.759934 1.765975 0.000000 16 C 4.243003 4.849539 5.397581 5.641702 4.767364 17 H 4.034826 5.120143 5.647948 5.827295 5.255066 18 H 4.800940 5.279130 5.647901 6.191050 5.152092 19 H 5.067317 5.541826 6.203091 6.256185 5.328434 20 O 2.967682 3.352187 4.251904 3.810402 3.332164 16 17 18 19 20 16 C 0.000000 17 H 1.089397 0.000000 18 H 1.091416 1.773480 0.000000 19 H 1.090235 1.769259 1.767835 0.000000 20 O 2.382095 2.615887 3.335421 2.663156 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.926213 1.553656 -0.115983 2 1 0 1.242783 1.841880 -1.119988 3 1 0 -0.035406 2.022212 0.089475 4 1 0 1.649269 1.942886 0.600997 5 6 0 0.832355 0.034625 0.011130 6 6 0 -0.277307 -0.555738 -0.885233 7 1 0 0.019655 -1.540409 -1.245786 8 1 0 -0.478179 0.067703 -1.758407 9 6 0 -1.487646 -0.680830 0.041174 10 1 0 -0.827563 -0.558676 1.091261 11 1 0 -1.896685 -1.687018 0.105741 12 6 0 -2.552459 0.380023 -0.029348 13 1 0 -3.074792 0.315768 -0.989036 14 1 0 -3.293008 0.258278 0.760250 15 1 0 -2.132616 1.382081 0.046652 16 6 0 2.191152 -0.605031 -0.243485 17 1 0 2.132674 -1.683903 -0.104201 18 1 0 2.520986 -0.398979 -1.263260 19 1 0 2.937835 -0.206908 0.443956 20 8 0 0.430150 -0.314393 1.334101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2990735 1.7550410 1.6490567 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8480455608 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 = 333.8354318431 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.49D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000011 -0.000011 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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) = -311.620142931 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 -0.000000509 -0.000000962 -0.000000528 2 1 -0.000004047 0.000000690 -0.000000968 3 1 -0.000009789 -0.000000037 0.000006370 4 1 0.000002462 0.000000495 -0.000001777 5 6 0.000006708 -0.000005468 0.000001131 6 6 0.000002834 -0.000013799 -0.000007831 7 1 -0.000001593 0.000003437 -0.000011807 8 1 -0.000000695 0.000011186 0.000007180 9 6 -0.000004696 -0.000010367 -0.000000711 10 1 -0.000001812 0.000010183 -0.000003725 11 1 0.000004013 -0.000002142 0.000008077 12 6 0.000006437 -0.000001944 -0.000004305 13 1 0.000003466 0.000001899 -0.000004287 14 1 -0.000003218 -0.000002787 -0.000004208 15 1 0.000004560 0.000003871 0.000002225 16 6 0.000001314 -0.000001034 0.000006587 17 1 0.000000676 -0.000000004 0.000002147 18 1 0.000000648 -0.000000152 0.000000841 19 1 0.000000242 0.000001241 0.000001670 20 8 -0.000007000 0.000005694 0.000003920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013799 RMS 0.000004994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024265 RMS 0.000005502 Search for a saddle point. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.43970 0.00168 0.00228 0.00245 0.00347 Eigenvalues --- 0.00842 0.02420 0.03545 0.03835 0.04186 Eigenvalues --- 0.04261 0.04397 0.04407 0.04476 0.04534 Eigenvalues --- 0.04650 0.04856 0.06452 0.07250 0.08526 Eigenvalues --- 0.08733 0.11127 0.11832 0.11923 0.12227 Eigenvalues --- 0.12619 0.13111 0.13877 0.14118 0.14514 Eigenvalues --- 0.14658 0.14908 0.17063 0.19479 0.21221 Eigenvalues --- 0.23598 0.26064 0.26724 0.29644 0.30639 Eigenvalues --- 0.31750 0.32282 0.32578 0.32730 0.32865 Eigenvalues --- 0.32949 0.32982 0.33140 0.33314 0.33515 Eigenvalues --- 0.33590 0.33722 0.38680 0.49718 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 -0.71898 0.38819 0.26365 0.15688 -0.13528 A14 A21 A23 A11 D39 1 -0.12786 -0.11829 -0.11168 0.10369 -0.10333 RFO step: Lambda0=2.394112686D-11 Lambda=-1.06865184D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062003 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R2 2.05839 0.00001 0.00000 0.00003 0.00003 2.05842 R3 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R4 2.88604 0.00000 0.00000 0.00001 0.00001 2.88605 R5 2.91737 0.00000 0.00000 0.00005 0.00005 2.91743 R6 2.87854 0.00000 0.00000 -0.00002 -0.00002 2.87853 R7 2.69499 0.00000 0.00000 0.00001 0.00001 2.69500 R8 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R9 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R10 2.88998 -0.00001 0.00000 0.00001 0.00001 2.88999 R11 2.35520 0.00000 0.00000 -0.00010 -0.00010 2.35510 R12 2.05615 0.00000 0.00000 -0.00001 -0.00001 2.05615 R13 2.84353 -0.00001 0.00000 -0.00001 -0.00001 2.84352 R14 2.06833 0.00000 0.00000 0.00000 0.00000 2.06834 R15 2.05859 0.00000 0.00000 -0.00001 -0.00001 2.05858 R16 2.05812 0.00001 0.00000 0.00003 0.00003 2.05815 R17 2.05866 0.00000 0.00000 0.00000 0.00000 2.05866 R18 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R19 2.06025 0.00000 0.00000 0.00000 0.00000 2.06024 A1 1.89227 0.00000 0.00000 0.00002 0.00002 1.89230 A2 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A3 1.93589 0.00000 0.00000 0.00002 0.00002 1.93591 A4 1.88379 0.00000 0.00000 0.00001 0.00001 1.88381 A5 1.93682 -0.00001 0.00000 -0.00014 -0.00014 1.93667 A6 1.91894 0.00000 0.00000 0.00008 0.00008 1.91902 A7 1.95649 -0.00002 0.00000 -0.00017 -0.00017 1.95632 A8 1.92723 0.00001 0.00000 0.00010 0.00010 1.92734 A9 1.91555 0.00000 0.00000 -0.00007 -0.00007 1.91548 A10 1.96443 0.00001 0.00000 0.00005 0.00005 1.96447 A11 1.81555 0.00000 0.00000 0.00009 0.00009 1.81565 A12 1.87955 0.00000 0.00000 0.00001 0.00001 1.87955 A13 1.91956 0.00001 0.00000 0.00023 0.00023 1.91979 A14 1.95878 0.00000 0.00000 -0.00021 -0.00021 1.95857 A15 1.82185 -0.00002 0.00000 0.00000 0.00000 1.82185 A16 1.87710 0.00000 0.00000 -0.00001 -0.00001 1.87709 A17 1.92000 0.00001 0.00000 0.00021 0.00021 1.92021 A18 1.96671 0.00000 0.00000 -0.00021 -0.00021 1.96651 A19 1.65410 0.00001 0.00000 0.00013 0.00013 1.65423 A20 1.99227 0.00001 0.00000 0.00010 0.00010 1.99237 A21 2.06461 -0.00002 0.00000 -0.00024 -0.00024 2.06438 A22 1.81290 0.00000 0.00000 -0.00007 -0.00007 1.81283 A23 1.92322 0.00000 0.00000 -0.00011 -0.00011 1.92311 A24 1.97003 0.00001 0.00000 0.00017 0.00017 1.97020 A25 1.91496 0.00000 0.00000 0.00001 0.00001 1.91498 A26 1.94797 0.00000 0.00000 0.00006 0.00006 1.94804 A27 1.95261 0.00000 0.00000 -0.00010 -0.00010 1.95251 A28 1.88027 0.00000 0.00000 0.00005 0.00005 1.88032 A29 1.87462 0.00000 0.00000 -0.00003 -0.00003 1.87458 A30 1.89052 0.00000 0.00000 0.00001 0.00001 1.89053 A31 1.92476 0.00000 0.00000 -0.00001 -0.00001 1.92475 A32 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 A33 1.93071 0.00000 0.00000 0.00000 0.00000 1.93072 A34 1.89933 0.00000 0.00000 -0.00001 -0.00001 1.89932 A35 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A36 1.88939 0.00000 0.00000 0.00000 0.00000 1.88940 D1 -1.14313 0.00000 0.00000 0.00094 0.00094 -1.14220 D2 1.06232 0.00000 0.00000 0.00094 0.00094 1.06326 D3 3.13175 0.00001 0.00000 0.00097 0.00097 3.13272 D4 0.96141 0.00000 0.00000 0.00088 0.00088 0.96230 D5 -3.11632 0.00000 0.00000 0.00089 0.00089 -3.11543 D6 -1.04689 0.00000 0.00000 0.00091 0.00091 -1.04598 D7 3.04419 0.00000 0.00000 0.00087 0.00087 3.04506 D8 -1.03354 0.00000 0.00000 0.00087 0.00087 -1.03267 D9 1.03589 0.00000 0.00000 0.00090 0.00090 1.03678 D10 2.55627 0.00000 0.00000 -0.00079 -0.00079 2.55548 D11 0.46737 0.00000 0.00000 -0.00080 -0.00080 0.46657 D12 -1.66784 0.00001 0.00000 -0.00043 -0.00043 -1.66827 D13 0.37114 0.00000 0.00000 -0.00082 -0.00082 0.37032 D14 -1.71776 -0.00001 0.00000 -0.00083 -0.00083 -1.71859 D15 2.43021 0.00000 0.00000 -0.00046 -0.00046 2.42975 D16 -1.65846 0.00000 0.00000 -0.00090 -0.00090 -1.65936 D17 2.53583 -0.00001 0.00000 -0.00092 -0.00092 2.53492 D18 0.40062 0.00000 0.00000 -0.00054 -0.00054 0.40008 D19 3.09313 0.00000 0.00000 0.00008 0.00008 3.09321 D20 -1.09199 0.00000 0.00000 0.00006 0.00006 -1.09192 D21 0.99753 0.00000 0.00000 0.00007 0.00007 0.99761 D22 -0.98905 -0.00001 0.00000 -0.00004 -0.00004 -0.98909 D23 1.10902 -0.00001 0.00000 -0.00005 -0.00005 1.10897 D24 -3.08465 -0.00001 0.00000 -0.00004 -0.00004 -3.08469 D25 1.00187 0.00000 0.00000 0.00010 0.00010 1.00197 D26 3.09994 0.00000 0.00000 0.00009 0.00009 3.10002 D27 -1.09373 0.00000 0.00000 0.00010 0.00010 -1.09363 D28 -0.27873 0.00000 0.00000 0.00058 0.00058 -0.27815 D29 -2.15536 0.00000 0.00000 0.00056 0.00056 -2.15479 D30 1.74580 -0.00001 0.00000 0.00044 0.00044 1.74624 D31 1.78005 0.00001 0.00000 0.00095 0.00095 1.78099 D32 -0.09658 0.00000 0.00000 0.00093 0.00093 -0.09565 D33 -2.47862 0.00000 0.00000 0.00081 0.00081 -2.47780 D34 -2.40873 0.00001 0.00000 0.00095 0.00095 -2.40778 D35 1.99783 0.00001 0.00000 0.00094 0.00094 1.99876 D36 -0.38421 0.00000 0.00000 0.00082 0.00082 -0.38339 D37 1.18933 0.00000 0.00000 -0.00139 -0.00139 1.18794 D38 -3.01099 0.00000 0.00000 -0.00128 -0.00128 -3.01227 D39 -0.88941 0.00000 0.00000 -0.00129 -0.00129 -0.89070 D40 3.06342 -0.00001 0.00000 -0.00143 -0.00143 3.06199 D41 -1.13690 0.00000 0.00000 -0.00132 -0.00132 -1.13822 D42 0.98468 0.00000 0.00000 -0.00134 -0.00134 0.98334 D43 -1.20181 0.00000 0.00000 -0.00148 -0.00148 -1.20329 D44 0.88106 0.00000 0.00000 -0.00137 -0.00137 0.87968 D45 3.00264 0.00000 0.00000 -0.00139 -0.00139 3.00125 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001982 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-5.342062D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941064 1.540935 -0.116746 2 1 0 1.257901 1.826404 -1.121456 3 1 0 -0.015702 2.018325 0.091099 4 1 0 1.669408 1.923299 0.598576 5 6 0 0.833252 0.022823 0.010311 6 6 0 -0.283268 -0.556814 -0.884583 7 1 0 0.003976 -1.543831 -1.246582 8 1 0 -0.479915 0.069280 -1.756819 9 6 0 -1.493199 -0.671297 0.043734 10 1 0 -0.830561 -0.555119 1.092824 11 1 0 -1.911102 -1.673792 0.108911 12 6 0 -2.548421 0.399200 -0.025126 13 1 0 -3.071789 0.340707 -0.984621 14 1 0 -3.289630 0.283418 0.764746 15 1 0 -2.119396 1.397319 0.051654 16 6 0 2.185585 -0.629557 -0.246374 17 1 0 2.117133 -1.707858 -0.107193 18 1 0 2.515874 -0.426442 -1.266593 19 1 0 2.936980 -0.238619 0.440054 20 8 0 0.429735 -0.322524 1.333850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091475 0.000000 3 H 1.089267 1.768951 0.000000 4 H 1.090125 1.771225 1.762430 0.000000 5 C 1.527230 2.171204 2.170087 2.158014 0.000000 6 C 2.547374 2.847988 2.766746 3.487645 1.543836 7 H 3.416204 3.598120 3.805093 4.266060 2.172989 8 H 2.621982 2.551700 2.725632 3.688477 2.202116 9 C 3.293230 3.894191 3.069088 4.128179 2.428022 10 H 2.999193 3.864758 2.879246 3.554811 2.067395 11 H 4.303516 4.879319 4.150251 5.098910 3.227956 12 C 3.672665 4.210337 3.008278 4.527910 3.402738 13 H 4.277469 4.579545 3.648457 5.243096 4.042311 14 H 4.500794 5.159321 3.765939 5.225789 4.199433 15 H 3.068452 3.600893 2.193793 3.864041 3.257158 16 C 2.505329 2.767329 3.459889 2.738148 1.523250 17 H 3.455124 3.775978 4.297993 3.726106 2.158104 18 H 2.769972 2.584352 3.772147 3.117153 2.159523 19 H 2.731395 3.085764 3.732813 2.511127 2.163031 20 O 2.416230 3.366344 2.687455 2.668545 1.426130 6 7 8 9 10 6 C 0.000000 7 H 1.089842 0.000000 8 H 1.091540 1.759721 0.000000 9 C 1.529317 2.160501 2.194810 0.000000 10 H 2.051748 2.673354 2.938247 1.246266 0.000000 11 H 2.210094 2.349846 2.927038 1.088066 1.840403 12 C 2.604524 3.432500 2.717780 1.504725 2.260881 13 H 2.931109 3.616688 2.718046 2.138600 3.184554 14 H 3.530508 4.269908 3.781355 2.158357 2.618741 15 H 2.840166 3.852855 2.778878 2.161332 2.560693 16 C 2.551046 2.568215 3.142405 3.690441 3.300928 17 H 2.773295 2.406355 3.553047 3.759220 3.384929 18 H 2.828096 2.749290 3.075844 4.224876 4.096588 19 H 3.496557 3.626408 4.073847 4.468866 3.836749 20 O 2.341946 2.886433 3.245491 2.341735 1.304048 11 12 13 14 15 11 H 0.000000 12 C 2.172887 0.000000 13 H 2.569283 1.094516 0.000000 14 H 2.482163 1.089354 1.763809 0.000000 15 H 3.078699 1.089128 1.759928 1.765990 0.000000 16 C 4.242581 4.849547 5.396888 5.642150 4.767589 17 H 4.034171 5.119944 5.647248 5.827396 5.255048 18 H 4.800626 5.279206 5.647124 6.191455 5.152631 19 H 5.066880 5.541916 6.202469 6.256885 5.328610 20 O 2.967477 3.352181 4.251571 3.811132 3.331660 16 17 18 19 20 16 C 0.000000 17 H 1.089398 0.000000 18 H 1.091418 1.773479 0.000000 19 H 1.090235 1.769263 1.767838 0.000000 20 O 2.382097 2.615926 3.335428 2.663116 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.926444 1.553638 -0.115886 2 1 0 1.242117 1.841942 -1.120152 3 1 0 -0.034975 2.022225 0.090519 4 1 0 1.650191 1.942729 0.600474 5 6 0 0.832407 0.034607 0.011132 6 6 0 -0.277422 -0.555328 -0.885353 7 1 0 0.019415 -1.539686 -1.246853 8 1 0 -0.478536 0.068875 -1.757926 9 6 0 -1.487610 -0.680870 0.041197 10 1 0 -0.827608 -0.558537 1.091249 11 1 0 -1.896374 -1.687161 0.105840 12 6 0 -2.552528 0.379875 -0.029295 13 1 0 -3.073927 0.316511 -0.989552 14 1 0 -3.293799 0.257335 0.759498 15 1 0 -2.132810 1.381902 0.048036 16 6 0 2.191056 -0.605329 -0.243518 17 1 0 2.132317 -1.684204 -0.104353 18 1 0 2.520961 -0.399252 -1.263267 19 1 0 2.937817 -0.207454 0.443982 20 8 0 0.430141 -0.314348 1.334105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2990912 1.7549929 1.6490557 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8474572190 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 = 333.8348432481 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.49D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000008 0.000023 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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) = -311.620142981 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 -0.000000732 0.000000116 0.000000891 2 1 0.000000164 0.000000448 0.000001089 3 1 -0.000001738 -0.000000016 0.000000186 4 1 -0.000001026 0.000000350 0.000001402 5 6 0.000000339 -0.000000187 0.000000457 6 6 0.000000487 -0.000000199 -0.000001052 7 1 0.000001101 0.000000232 -0.000000293 8 1 0.000001117 0.000000307 -0.000000144 9 6 0.000000549 -0.000000506 0.000000343 10 1 -0.000001645 -0.000000501 -0.000001274 11 1 0.000000118 -0.000000514 -0.000001829 12 6 0.000000466 -0.000000455 -0.000002027 13 1 0.000000401 -0.000000800 -0.000001942 14 1 -0.000000611 -0.000000845 -0.000002087 15 1 0.000000307 -0.000000187 -0.000001259 16 6 0.000000463 0.000000701 0.000001675 17 1 0.000000432 0.000000534 0.000001365 18 1 0.000000788 0.000000727 0.000001693 19 1 -0.000000272 0.000000771 0.000001956 20 8 -0.000000708 0.000000024 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002619 RMS 0.000000635 Search for a saddle point. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.43905 0.00156 0.00200 0.00236 0.00350 Eigenvalues --- 0.00835 0.02416 0.03549 0.03833 0.04221 Eigenvalues --- 0.04264 0.04402 0.04407 0.04476 0.04543 Eigenvalues --- 0.04746 0.04896 0.06454 0.07269 0.08539 Eigenvalues --- 0.08737 0.11127 0.11832 0.11923 0.12227 Eigenvalues --- 0.12636 0.13117 0.13881 0.14123 0.14543 Eigenvalues --- 0.14658 0.14949 0.17092 0.19631 0.21221 Eigenvalues --- 0.23613 0.26064 0.26732 0.29663 0.30638 Eigenvalues --- 0.31752 0.32282 0.32578 0.32730 0.32864 Eigenvalues --- 0.32948 0.32985 0.33146 0.33317 0.33518 Eigenvalues --- 0.33590 0.33721 0.38692 0.49750 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 -0.71879 0.38860 0.26350 0.15714 -0.13512 A14 A21 A23 D39 A11 1 -0.12768 -0.11765 -0.11177 -0.10368 0.10358 RFO step: Lambda0=8.942568908D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R2 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R3 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R4 2.88605 0.00000 0.00000 0.00000 0.00000 2.88605 R5 2.91743 0.00000 0.00000 0.00000 0.00000 2.91743 R6 2.87853 0.00000 0.00000 0.00000 0.00000 2.87852 R7 2.69500 0.00000 0.00000 0.00000 0.00000 2.69500 R8 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R9 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R10 2.88999 0.00000 0.00000 0.00000 0.00000 2.88999 R11 2.35510 0.00000 0.00000 0.00001 0.00001 2.35511 R12 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R13 2.84352 0.00000 0.00000 0.00000 0.00000 2.84352 R14 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 R15 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R16 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R17 2.05866 0.00000 0.00000 0.00000 0.00000 2.05866 R18 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R19 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A1 1.89230 0.00000 0.00000 0.00000 0.00000 1.89230 A2 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A3 1.93591 0.00000 0.00000 0.00000 0.00000 1.93591 A4 1.88381 0.00000 0.00000 0.00000 0.00000 1.88381 A5 1.93667 0.00000 0.00000 0.00000 0.00000 1.93668 A6 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A7 1.95632 0.00000 0.00000 -0.00001 -0.00001 1.95631 A8 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A9 1.91548 0.00000 0.00000 0.00000 0.00000 1.91548 A10 1.96447 0.00000 0.00000 0.00000 0.00000 1.96448 A11 1.81565 0.00000 0.00000 -0.00001 -0.00001 1.81564 A12 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A13 1.91979 0.00000 0.00000 0.00000 0.00000 1.91979 A14 1.95857 0.00000 0.00000 0.00000 0.00000 1.95858 A15 1.82185 0.00000 0.00000 -0.00001 -0.00001 1.82184 A16 1.87709 0.00000 0.00000 0.00001 0.00001 1.87710 A17 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A18 1.96651 0.00000 0.00000 0.00000 0.00000 1.96651 A19 1.65423 0.00000 0.00000 -0.00001 -0.00001 1.65423 A20 1.99237 0.00000 0.00000 0.00001 0.00001 1.99238 A21 2.06438 0.00000 0.00000 -0.00001 -0.00001 2.06437 A22 1.81283 0.00000 0.00000 0.00001 0.00001 1.81284 A23 1.92311 0.00000 0.00000 -0.00001 -0.00001 1.92310 A24 1.97020 0.00000 0.00000 0.00000 0.00000 1.97020 A25 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A26 1.94804 0.00000 0.00000 0.00000 0.00000 1.94804 A27 1.95251 0.00000 0.00000 0.00000 0.00000 1.95250 A28 1.88032 0.00000 0.00000 0.00000 0.00000 1.88032 A29 1.87458 0.00000 0.00000 0.00000 0.00000 1.87459 A30 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A31 1.92475 0.00000 0.00000 0.00000 0.00000 1.92474 A32 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 A33 1.93072 0.00000 0.00000 0.00000 0.00000 1.93072 A34 1.89932 0.00000 0.00000 0.00000 0.00000 1.89932 A35 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A36 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 D1 -1.14220 0.00000 0.00000 0.00000 0.00000 -1.14220 D2 1.06326 0.00000 0.00000 0.00000 0.00000 1.06326 D3 3.13272 0.00000 0.00000 0.00001 0.00001 3.13272 D4 0.96230 0.00000 0.00000 0.00000 0.00000 0.96230 D5 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D6 -1.04598 0.00000 0.00000 0.00001 0.00001 -1.04597 D7 3.04506 0.00000 0.00000 0.00000 0.00000 3.04506 D8 -1.03267 0.00000 0.00000 0.00000 0.00000 -1.03267 D9 1.03678 0.00000 0.00000 0.00001 0.00001 1.03679 D10 2.55548 0.00000 0.00000 0.00008 0.00008 2.55557 D11 0.46657 0.00000 0.00000 0.00007 0.00007 0.46665 D12 -1.66827 0.00000 0.00000 0.00007 0.00007 -1.66819 D13 0.37032 0.00000 0.00000 0.00008 0.00008 0.37040 D14 -1.71859 0.00000 0.00000 0.00007 0.00007 -1.71852 D15 2.42975 0.00000 0.00000 0.00007 0.00007 2.42982 D16 -1.65936 0.00000 0.00000 0.00008 0.00008 -1.65928 D17 2.53492 0.00000 0.00000 0.00007 0.00007 2.53499 D18 0.40008 0.00000 0.00000 0.00007 0.00007 0.40015 D19 3.09321 0.00000 0.00000 -0.00005 -0.00005 3.09316 D20 -1.09192 0.00000 0.00000 -0.00006 -0.00006 -1.09198 D21 0.99761 0.00000 0.00000 -0.00006 -0.00006 0.99755 D22 -0.98909 0.00000 0.00000 -0.00006 -0.00006 -0.98915 D23 1.10897 0.00000 0.00000 -0.00006 -0.00006 1.10891 D24 -3.08469 0.00000 0.00000 -0.00006 -0.00006 -3.08475 D25 1.00197 0.00000 0.00000 -0.00006 -0.00006 1.00191 D26 3.10002 0.00000 0.00000 -0.00006 -0.00006 3.09996 D27 -1.09363 0.00000 0.00000 -0.00006 -0.00006 -1.09369 D28 -0.27815 0.00000 0.00000 -0.00007 -0.00007 -0.27822 D29 -2.15479 0.00000 0.00000 -0.00008 -0.00008 -2.15487 D30 1.74624 0.00000 0.00000 -0.00008 -0.00008 1.74616 D31 1.78099 0.00000 0.00000 -0.00008 -0.00008 1.78092 D32 -0.09565 0.00000 0.00000 -0.00009 -0.00009 -0.09574 D33 -2.47780 0.00000 0.00000 -0.00009 -0.00009 -2.47789 D34 -2.40778 0.00000 0.00000 -0.00007 -0.00007 -2.40785 D35 1.99876 0.00000 0.00000 -0.00008 -0.00008 1.99868 D36 -0.38339 0.00000 0.00000 -0.00008 -0.00008 -0.38347 D37 1.18794 0.00000 0.00000 0.00004 0.00004 1.18798 D38 -3.01227 0.00000 0.00000 0.00003 0.00003 -3.01224 D39 -0.89070 0.00000 0.00000 0.00003 0.00003 -0.89067 D40 3.06199 0.00000 0.00000 0.00002 0.00002 3.06201 D41 -1.13822 0.00000 0.00000 0.00002 0.00002 -1.13821 D42 0.98334 0.00000 0.00000 0.00002 0.00002 0.98336 D43 -1.20329 0.00000 0.00000 0.00003 0.00003 -1.20326 D44 0.87968 0.00000 0.00000 0.00003 0.00003 0.87971 D45 3.00125 0.00000 0.00000 0.00003 0.00003 3.00128 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.859101D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5272 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5438 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5233 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4261 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0898 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5293 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2463 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0881 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5047 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0894 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4206 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5624 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.9194 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9342 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9632 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.952 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.0887 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.4282 -DE/DX = 0.0 ! ! A9 A(1,5,20) 109.7486 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.5559 -DE/DX = 0.0 ! ! A11 A(6,5,20) 104.0289 -DE/DX = 0.0 ! ! A12 A(16,5,20) 107.6905 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.9959 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.218 -DE/DX = 0.0 ! ! A15 A(5,6,9) 104.3841 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5495 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0201 -DE/DX = 0.0 ! ! A18 A(8,6,9) 112.6725 -DE/DX = 0.0 ! ! A19 A(6,9,10) 94.7806 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.1546 -DE/DX = 0.0 ! ! A21 A(6,9,12) 118.2801 -DE/DX = 0.0 ! ! A22 A(10,9,11) 103.8675 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.186 -DE/DX = 0.0 ! ! A24 A(11,9,12) 112.8843 -DE/DX = 0.0 ! ! A25 A(9,12,13) 109.7202 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.6144 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.8703 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7342 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.4057 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.3193 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.2799 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.2723 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.622 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.8231 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.5297 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.2545 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.443 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 60.9204 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 179.4914 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.1356 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -178.5011 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -59.9301 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.469 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -59.1677 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 59.4033 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 146.4184 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 26.7327 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -95.5846 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 21.2176 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -98.4681 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 139.2145 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -95.0742 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 145.2401 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 22.9227 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 177.2278 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -62.5625 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 57.1587 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -56.6707 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 63.539 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -176.7398 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 57.4086 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 177.6183 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -62.6605 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -15.937 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -123.4606 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 100.0521 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 102.0434 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -5.4802 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -141.9675 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -137.9557 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 114.5206 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -21.9667 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 68.064 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -172.5904 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -51.0335 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) 175.439 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) -65.2154 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) 56.3415 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -68.9435 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 50.4022 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 171.9591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941064 1.540935 -0.116746 2 1 0 1.257901 1.826404 -1.121456 3 1 0 -0.015702 2.018325 0.091099 4 1 0 1.669408 1.923299 0.598576 5 6 0 0.833252 0.022823 0.010311 6 6 0 -0.283268 -0.556814 -0.884583 7 1 0 0.003976 -1.543831 -1.246582 8 1 0 -0.479915 0.069280 -1.756819 9 6 0 -1.493199 -0.671297 0.043734 10 1 0 -0.830561 -0.555119 1.092824 11 1 0 -1.911102 -1.673792 0.108911 12 6 0 -2.548421 0.399200 -0.025126 13 1 0 -3.071789 0.340707 -0.984621 14 1 0 -3.289630 0.283418 0.764746 15 1 0 -2.119396 1.397319 0.051654 16 6 0 2.185585 -0.629557 -0.246374 17 1 0 2.117133 -1.707858 -0.107193 18 1 0 2.515874 -0.426442 -1.266593 19 1 0 2.936980 -0.238619 0.440054 20 8 0 0.429735 -0.322524 1.333850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091475 0.000000 3 H 1.089267 1.768951 0.000000 4 H 1.090125 1.771225 1.762430 0.000000 5 C 1.527230 2.171204 2.170087 2.158014 0.000000 6 C 2.547374 2.847988 2.766746 3.487645 1.543836 7 H 3.416204 3.598120 3.805093 4.266060 2.172989 8 H 2.621982 2.551700 2.725632 3.688477 2.202116 9 C 3.293230 3.894191 3.069088 4.128179 2.428022 10 H 2.999193 3.864758 2.879246 3.554811 2.067395 11 H 4.303516 4.879319 4.150251 5.098910 3.227956 12 C 3.672665 4.210337 3.008278 4.527910 3.402738 13 H 4.277469 4.579545 3.648457 5.243096 4.042311 14 H 4.500794 5.159321 3.765939 5.225789 4.199433 15 H 3.068452 3.600893 2.193793 3.864041 3.257158 16 C 2.505329 2.767329 3.459889 2.738148 1.523250 17 H 3.455124 3.775978 4.297993 3.726106 2.158104 18 H 2.769972 2.584352 3.772147 3.117153 2.159523 19 H 2.731395 3.085764 3.732813 2.511127 2.163031 20 O 2.416230 3.366344 2.687455 2.668545 1.426130 6 7 8 9 10 6 C 0.000000 7 H 1.089842 0.000000 8 H 1.091540 1.759721 0.000000 9 C 1.529317 2.160501 2.194810 0.000000 10 H 2.051748 2.673354 2.938247 1.246266 0.000000 11 H 2.210094 2.349846 2.927038 1.088066 1.840403 12 C 2.604524 3.432500 2.717780 1.504725 2.260881 13 H 2.931109 3.616688 2.718046 2.138600 3.184554 14 H 3.530508 4.269908 3.781355 2.158357 2.618741 15 H 2.840166 3.852855 2.778878 2.161332 2.560693 16 C 2.551046 2.568215 3.142405 3.690441 3.300928 17 H 2.773295 2.406355 3.553047 3.759220 3.384929 18 H 2.828096 2.749290 3.075844 4.224876 4.096588 19 H 3.496557 3.626408 4.073847 4.468866 3.836749 20 O 2.341946 2.886433 3.245491 2.341735 1.304048 11 12 13 14 15 11 H 0.000000 12 C 2.172887 0.000000 13 H 2.569283 1.094516 0.000000 14 H 2.482163 1.089354 1.763809 0.000000 15 H 3.078699 1.089128 1.759928 1.765990 0.000000 16 C 4.242581 4.849547 5.396888 5.642150 4.767589 17 H 4.034171 5.119944 5.647248 5.827396 5.255048 18 H 4.800626 5.279206 5.647124 6.191455 5.152631 19 H 5.066880 5.541916 6.202469 6.256885 5.328610 20 O 2.967477 3.352181 4.251571 3.811132 3.331660 16 17 18 19 20 16 C 0.000000 17 H 1.089398 0.000000 18 H 1.091418 1.773479 0.000000 19 H 1.090235 1.769263 1.767838 0.000000 20 O 2.382097 2.615926 3.335428 2.663116 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.926444 1.553638 -0.115886 2 1 0 1.242117 1.841942 -1.120152 3 1 0 -0.034975 2.022225 0.090519 4 1 0 1.650191 1.942729 0.600474 5 6 0 0.832407 0.034607 0.011132 6 6 0 -0.277422 -0.555328 -0.885353 7 1 0 0.019415 -1.539686 -1.246853 8 1 0 -0.478536 0.068875 -1.757926 9 6 0 -1.487610 -0.680870 0.041197 10 1 0 -0.827608 -0.558537 1.091249 11 1 0 -1.896374 -1.687161 0.105840 12 6 0 -2.552528 0.379875 -0.029295 13 1 0 -3.073927 0.316511 -0.989552 14 1 0 -3.293799 0.257335 0.759498 15 1 0 -2.132810 1.381902 0.048036 16 6 0 2.191056 -0.605329 -0.243518 17 1 0 2.132317 -1.684204 -0.104353 18 1 0 2.520961 -0.399252 -1.263267 19 1 0 2.937817 -0.207454 0.443982 20 8 0 0.430141 -0.314348 1.334105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2990912 1.7549929 1.6490557 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.25913 -10.33795 -10.31003 -10.28645 -10.28569 Alpha occ. eigenvalues -- -10.27034 -10.26800 -1.11030 -0.90361 -0.86999 Alpha occ. eigenvalues -- -0.79596 -0.78667 -0.70037 -0.62730 -0.60285 Alpha occ. eigenvalues -- -0.56132 -0.54492 -0.51119 -0.50585 -0.50331 Alpha occ. eigenvalues -- -0.47959 -0.47168 -0.45880 -0.43706 -0.42840 Alpha occ. eigenvalues -- -0.42704 -0.39369 -0.35153 -0.33362 Alpha virt. eigenvalues -- 0.02955 0.03628 0.03859 0.04170 0.05115 Alpha virt. eigenvalues -- 0.05527 0.05729 0.06299 0.06438 0.07603 Alpha virt. eigenvalues -- 0.07854 0.08274 0.09094 0.10552 0.11254 Alpha virt. eigenvalues -- 0.11458 0.11705 0.12389 0.12411 0.12862 Alpha virt. eigenvalues -- 0.13338 0.13743 0.14213 0.14474 0.14904 Alpha virt. eigenvalues -- 0.15230 0.15679 0.16404 0.16962 0.17391 Alpha virt. eigenvalues -- 0.17518 0.18093 0.18806 0.19347 0.20135 Alpha virt. eigenvalues -- 0.20784 0.21242 0.22284 0.22761 0.23296 Alpha virt. eigenvalues -- 0.24000 0.24226 0.24639 0.25485 0.26312 Alpha virt. eigenvalues -- 0.26907 0.27387 0.28183 0.28579 0.29048 Alpha virt. eigenvalues -- 0.29347 0.30130 0.30915 0.31698 0.32256 Alpha virt. eigenvalues -- 0.32487 0.32725 0.33556 0.33778 0.34125 Alpha virt. eigenvalues -- 0.34800 0.35069 0.35556 0.35972 0.36471 Alpha virt. eigenvalues -- 0.37069 0.37276 0.37836 0.38300 0.38719 Alpha virt. eigenvalues -- 0.38981 0.39185 0.39644 0.40748 0.40903 Alpha virt. eigenvalues -- 0.41373 0.41481 0.41903 0.42252 0.42537 Alpha virt. eigenvalues -- 0.42977 0.43289 0.44309 0.44516 0.44980 Alpha virt. eigenvalues -- 0.45635 0.45955 0.46681 0.47135 0.47633 Alpha virt. eigenvalues -- 0.47921 0.48744 0.49280 0.50221 0.50411 Alpha virt. eigenvalues -- 0.51149 0.51573 0.51967 0.53257 0.53783 Alpha virt. eigenvalues -- 0.54111 0.54684 0.55118 0.55330 0.55950 Alpha virt. eigenvalues -- 0.56533 0.56665 0.56836 0.58188 0.58486 Alpha virt. eigenvalues -- 0.59637 0.60158 0.61157 0.61550 0.61840 Alpha virt. eigenvalues -- 0.62295 0.62575 0.63171 0.64035 0.64841 Alpha virt. eigenvalues -- 0.65981 0.66057 0.66533 0.67216 0.68316 Alpha virt. eigenvalues -- 0.68892 0.70319 0.71210 0.71722 0.71928 Alpha virt. eigenvalues -- 0.73464 0.74529 0.74749 0.75524 0.75842 Alpha virt. eigenvalues -- 0.76675 0.77648 0.78578 0.79085 0.79565 Alpha virt. eigenvalues -- 0.80031 0.80793 0.80968 0.81941 0.82651 Alpha virt. eigenvalues -- 0.82848 0.83654 0.83996 0.84483 0.85192 Alpha virt. eigenvalues -- 0.85857 0.86732 0.87351 0.87377 0.88359 Alpha virt. eigenvalues -- 0.88713 0.89301 0.89827 0.91124 0.91243 Alpha virt. eigenvalues -- 0.92906 0.93214 0.93969 0.94300 0.95416 Alpha virt. eigenvalues -- 0.95589 0.96406 0.97154 0.97960 0.98449 Alpha virt. eigenvalues -- 0.99056 0.99583 0.99906 1.01204 1.01361 Alpha virt. eigenvalues -- 1.02253 1.03131 1.03890 1.04833 1.05499 Alpha virt. eigenvalues -- 1.05777 1.07163 1.07665 1.08952 1.09323 Alpha virt. eigenvalues -- 1.09457 1.10642 1.10972 1.12114 1.12409 Alpha virt. eigenvalues -- 1.12964 1.13746 1.15014 1.15310 1.15847 Alpha virt. eigenvalues -- 1.16175 1.17470 1.18028 1.18477 1.19833 Alpha virt. eigenvalues -- 1.19871 1.20642 1.22089 1.22265 1.23291 Alpha virt. eigenvalues -- 1.24641 1.25007 1.25554 1.26214 1.26609 Alpha virt. eigenvalues -- 1.27531 1.28413 1.29317 1.30124 1.31224 Alpha virt. eigenvalues -- 1.31786 1.32276 1.33796 1.34337 1.35211 Alpha virt. eigenvalues -- 1.36576 1.37109 1.38476 1.38857 1.39250 Alpha virt. eigenvalues -- 1.40110 1.41811 1.42427 1.43067 1.43751 Alpha virt. eigenvalues -- 1.44936 1.45716 1.46372 1.46770 1.47304 Alpha virt. eigenvalues -- 1.47755 1.48504 1.48748 1.49887 1.51389 Alpha virt. eigenvalues -- 1.52180 1.53334 1.54272 1.55303 1.55839 Alpha virt. eigenvalues -- 1.56275 1.57435 1.57710 1.58884 1.59182 Alpha virt. eigenvalues -- 1.59518 1.60435 1.60552 1.61594 1.61677 Alpha virt. eigenvalues -- 1.63082 1.63201 1.64000 1.64272 1.65697 Alpha virt. eigenvalues -- 1.66122 1.66910 1.67723 1.68652 1.68862 Alpha virt. eigenvalues -- 1.69200 1.70310 1.71426 1.71645 1.72287 Alpha virt. eigenvalues -- 1.73622 1.74355 1.75168 1.75760 1.77388 Alpha virt. eigenvalues -- 1.78202 1.78469 1.79410 1.79948 1.81214 Alpha virt. eigenvalues -- 1.82389 1.83884 1.84332 1.85171 1.86028 Alpha virt. eigenvalues -- 1.86859 1.87209 1.88554 1.89617 1.90873 Alpha virt. eigenvalues -- 1.91932 1.92837 1.93424 1.93750 1.95590 Alpha virt. eigenvalues -- 1.95918 1.97071 1.97555 1.99399 2.00432 Alpha virt. eigenvalues -- 2.00749 2.02025 2.03591 2.04286 2.05010 Alpha virt. eigenvalues -- 2.05903 2.06646 2.08805 2.09759 2.10552 Alpha virt. eigenvalues -- 2.11391 2.12223 2.12567 2.14035 2.15031 Alpha virt. eigenvalues -- 2.16158 2.16273 2.17697 2.18980 2.20381 Alpha virt. eigenvalues -- 2.21059 2.22632 2.23741 2.24408 2.24895 Alpha virt. eigenvalues -- 2.26381 2.27378 2.28991 2.30006 2.32025 Alpha virt. eigenvalues -- 2.33371 2.34978 2.35950 2.37591 2.37828 Alpha virt. eigenvalues -- 2.40018 2.42717 2.42969 2.44202 2.47232 Alpha virt. eigenvalues -- 2.47800 2.49691 2.54518 2.55855 2.59185 Alpha virt. eigenvalues -- 2.61758 2.63862 2.68009 2.71077 2.73642 Alpha virt. eigenvalues -- 2.75635 2.80826 2.83494 2.86226 2.87425 Alpha virt. eigenvalues -- 2.90890 2.93657 2.95815 2.98442 3.02766 Alpha virt. eigenvalues -- 3.03810 3.06598 3.10514 3.12974 3.13678 Alpha virt. eigenvalues -- 3.16830 3.19260 3.20713 3.23657 3.25218 Alpha virt. eigenvalues -- 3.26818 3.28816 3.31760 3.33167 3.35297 Alpha virt. eigenvalues -- 3.35867 3.37377 3.38186 3.38836 3.39919 Alpha virt. eigenvalues -- 3.41602 3.42244 3.44070 3.44839 3.46642 Alpha virt. eigenvalues -- 3.47798 3.48299 3.49904 3.50667 3.52299 Alpha virt. eigenvalues -- 3.52447 3.53030 3.53884 3.55550 3.57527 Alpha virt. eigenvalues -- 3.57814 3.58542 3.59116 3.59925 3.61989 Alpha virt. eigenvalues -- 3.62681 3.64546 3.65503 3.66651 3.66705 Alpha virt. eigenvalues -- 3.67908 3.69313 3.69662 3.71541 3.73512 Alpha virt. eigenvalues -- 3.74597 3.75227 3.76499 3.78185 3.79379 Alpha virt. eigenvalues -- 3.79958 3.81773 3.82310 3.83334 3.85424 Alpha virt. eigenvalues -- 3.86103 3.86371 3.88091 3.89071 3.90368 Alpha virt. eigenvalues -- 3.91759 3.93031 3.93430 3.95014 3.95894 Alpha virt. eigenvalues -- 3.97500 3.98394 3.99243 4.00841 4.02073 Alpha virt. eigenvalues -- 4.03427 4.04021 4.04576 4.06334 4.06821 Alpha virt. eigenvalues -- 4.07748 4.08151 4.09796 4.12043 4.12627 Alpha virt. eigenvalues -- 4.15091 4.15453 4.16003 4.18856 4.20537 Alpha virt. eigenvalues -- 4.21204 4.23128 4.25534 4.26154 4.26728 Alpha virt. eigenvalues -- 4.29003 4.31382 4.32986 4.33141 4.34547 Alpha virt. eigenvalues -- 4.35899 4.38935 4.41131 4.42067 4.42829 Alpha virt. eigenvalues -- 4.44102 4.46413 4.46940 4.48065 4.49961 Alpha virt. eigenvalues -- 4.52782 4.53138 4.54617 4.56729 4.58211 Alpha virt. eigenvalues -- 4.60331 4.61115 4.62064 4.63192 4.64268 Alpha virt. eigenvalues -- 4.66361 4.67292 4.68076 4.68423 4.69507 Alpha virt. eigenvalues -- 4.72156 4.73849 4.74902 4.76767 4.79411 Alpha virt. eigenvalues -- 4.79628 4.82031 4.84798 4.86377 4.88310 Alpha virt. eigenvalues -- 4.89247 4.91574 4.92705 4.93919 4.94954 Alpha virt. eigenvalues -- 4.97298 4.99351 5.00105 5.00885 5.02673 Alpha virt. eigenvalues -- 5.03317 5.04158 5.05630 5.06295 5.08052 Alpha virt. eigenvalues -- 5.09092 5.11551 5.13066 5.15794 5.16426 Alpha virt. eigenvalues -- 5.17228 5.18405 5.20124 5.23017 5.24253 Alpha virt. eigenvalues -- 5.25150 5.26313 5.27869 5.30304 5.31646 Alpha virt. eigenvalues -- 5.33245 5.35460 5.38327 5.39149 5.41706 Alpha virt. eigenvalues -- 5.42187 5.43937 5.45475 5.49443 5.49988 Alpha virt. eigenvalues -- 5.50320 5.52670 5.55020 5.57063 5.57431 Alpha virt. eigenvalues -- 5.59257 5.61146 5.63878 5.67933 5.70890 Alpha virt. eigenvalues -- 5.78380 5.80435 5.83033 5.83695 5.85054 Alpha virt. eigenvalues -- 5.89958 5.90904 5.94350 5.96103 5.97677 Alpha virt. eigenvalues -- 5.98191 6.01780 6.03108 6.06787 6.12365 Alpha virt. eigenvalues -- 6.13879 6.17788 6.25110 6.34742 6.40871 Alpha virt. eigenvalues -- 6.48981 6.55618 6.56722 6.57274 6.61818 Alpha virt. eigenvalues -- 6.63612 6.69470 6.74128 6.75000 6.77205 Alpha virt. eigenvalues -- 6.83500 6.85203 6.95798 7.13911 7.21243 Alpha virt. eigenvalues -- 7.23106 7.53769 7.56100 7.73373 8.01884 Alpha virt. eigenvalues -- 15.55881 17.00543 17.78546 17.95687 18.58296 Alpha virt. eigenvalues -- 19.21703 19.44918 Beta occ. eigenvalues -- -19.24469 -10.33819 -10.30369 -10.28652 -10.28581 Beta occ. eigenvalues -- -10.27007 -10.26801 -1.07583 -0.89034 -0.86288 Beta occ. eigenvalues -- -0.79389 -0.78595 -0.68806 -0.61918 -0.57423 Beta occ. eigenvalues -- -0.55569 -0.54047 -0.50669 -0.50316 -0.49289 Beta occ. eigenvalues -- -0.47642 -0.46721 -0.44850 -0.43505 -0.42393 Beta occ. eigenvalues -- -0.40994 -0.37942 -0.33734 Beta virt. eigenvalues -- -0.04889 0.03052 0.03694 0.03903 0.04220 Beta virt. eigenvalues -- 0.05185 0.05610 0.05755 0.06326 0.06474 Beta virt. eigenvalues -- 0.07640 0.07900 0.08321 0.09117 0.10684 Beta virt. eigenvalues -- 0.11334 0.11508 0.11798 0.12430 0.12446 Beta virt. eigenvalues -- 0.12898 0.13388 0.13770 0.14270 0.14508 Beta virt. eigenvalues -- 0.14970 0.15330 0.15732 0.16458 0.17015 Beta virt. eigenvalues -- 0.17437 0.17561 0.18180 0.18889 0.19436 Beta virt. eigenvalues -- 0.20236 0.20829 0.21414 0.22359 0.22890 Beta virt. eigenvalues -- 0.23469 0.24167 0.24391 0.24912 0.25511 Beta virt. eigenvalues -- 0.26578 0.27031 0.27555 0.28409 0.28728 Beta virt. eigenvalues -- 0.29194 0.29505 0.30216 0.31001 0.31823 Beta virt. eigenvalues -- 0.32401 0.32591 0.32807 0.33703 0.33877 Beta virt. eigenvalues -- 0.34199 0.34979 0.35177 0.35613 0.36079 Beta virt. eigenvalues -- 0.36735 0.37158 0.37455 0.37947 0.38378 Beta virt. eigenvalues -- 0.38747 0.39179 0.39289 0.39809 0.40872 Beta virt. eigenvalues -- 0.41012 0.41437 0.41571 0.42005 0.42428 Beta virt. eigenvalues -- 0.42634 0.43104 0.43368 0.44492 0.44626 Beta virt. eigenvalues -- 0.45071 0.45781 0.46103 0.46759 0.47271 Beta virt. eigenvalues -- 0.47714 0.48159 0.48896 0.49368 0.50407 Beta virt. eigenvalues -- 0.50509 0.51310 0.51609 0.51985 0.53435 Beta virt. eigenvalues -- 0.53885 0.54181 0.54729 0.55140 0.55400 Beta virt. eigenvalues -- 0.56072 0.56626 0.56715 0.57004 0.58265 Beta virt. eigenvalues -- 0.58584 0.59706 0.60232 0.61290 0.61706 Beta virt. eigenvalues -- 0.62015 0.62327 0.62777 0.63307 0.64190 Beta virt. eigenvalues -- 0.64942 0.66016 0.66311 0.66587 0.67494 Beta virt. eigenvalues -- 0.68380 0.69206 0.70401 0.71368 0.71771 Beta virt. eigenvalues -- 0.72006 0.73576 0.74589 0.74786 0.75591 Beta virt. eigenvalues -- 0.75895 0.76755 0.77829 0.78620 0.79185 Beta virt. eigenvalues -- 0.79682 0.80083 0.80857 0.81015 0.82032 Beta virt. eigenvalues -- 0.82688 0.82936 0.83771 0.84096 0.84575 Beta virt. eigenvalues -- 0.85269 0.85926 0.86812 0.87384 0.87476 Beta virt. eigenvalues -- 0.88400 0.88779 0.89365 0.89857 0.91150 Beta virt. eigenvalues -- 0.91316 0.92969 0.93329 0.94134 0.94420 Beta virt. eigenvalues -- 0.95467 0.95635 0.96524 0.97333 0.98044 Beta virt. eigenvalues -- 0.98538 0.99294 0.99691 1.00021 1.01254 Beta virt. eigenvalues -- 1.01408 1.02332 1.03182 1.03959 1.04920 Beta virt. eigenvalues -- 1.05562 1.05878 1.07247 1.07765 1.09127 Beta virt. eigenvalues -- 1.09385 1.09537 1.10792 1.11043 1.12187 Beta virt. eigenvalues -- 1.12502 1.13076 1.13847 1.15072 1.15341 Beta virt. eigenvalues -- 1.15891 1.16214 1.17670 1.18085 1.18495 Beta virt. eigenvalues -- 1.19875 1.19984 1.20677 1.22218 1.22391 Beta virt. eigenvalues -- 1.23437 1.24661 1.25132 1.25602 1.26375 Beta virt. eigenvalues -- 1.26634 1.27660 1.28472 1.29396 1.30196 Beta virt. eigenvalues -- 1.31253 1.31837 1.32425 1.33881 1.34388 Beta virt. eigenvalues -- 1.35392 1.36632 1.37185 1.38510 1.38934 Beta virt. eigenvalues -- 1.39312 1.40142 1.41890 1.42523 1.43140 Beta virt. eigenvalues -- 1.43804 1.44989 1.45751 1.46581 1.46860 Beta virt. eigenvalues -- 1.47432 1.47836 1.48597 1.48864 1.50002 Beta virt. eigenvalues -- 1.51517 1.52256 1.53452 1.54396 1.55417 Beta virt. eigenvalues -- 1.55889 1.56382 1.57497 1.57805 1.58968 Beta virt. eigenvalues -- 1.59330 1.59599 1.60551 1.60623 1.61700 Beta virt. eigenvalues -- 1.61895 1.63291 1.63365 1.64096 1.64446 Beta virt. eigenvalues -- 1.65799 1.66206 1.66968 1.67794 1.68703 Beta virt. eigenvalues -- 1.68936 1.69308 1.70475 1.71483 1.71731 Beta virt. eigenvalues -- 1.72376 1.73768 1.74459 1.75223 1.75910 Beta virt. eigenvalues -- 1.77600 1.78460 1.78626 1.79486 1.80137 Beta virt. eigenvalues -- 1.81421 1.82533 1.83980 1.84462 1.85326 Beta virt. eigenvalues -- 1.86301 1.87007 1.87414 1.88654 1.89793 Beta virt. eigenvalues -- 1.91227 1.92059 1.93090 1.93698 1.93878 Beta virt. eigenvalues -- 1.95710 1.96095 1.97241 1.97762 1.99595 Beta virt. eigenvalues -- 2.00567 2.01034 2.02253 2.03719 2.04512 Beta virt. eigenvalues -- 2.05177 2.06167 2.07012 2.08989 2.09906 Beta virt. eigenvalues -- 2.10726 2.11572 2.12350 2.12731 2.14277 Beta virt. eigenvalues -- 2.15307 2.16282 2.16419 2.17889 2.19048 Beta virt. eigenvalues -- 2.20584 2.21153 2.22886 2.23955 2.24573 Beta virt. eigenvalues -- 2.24980 2.26521 2.27672 2.29085 2.30366 Beta virt. eigenvalues -- 2.32243 2.33494 2.35205 2.36217 2.37838 Beta virt. eigenvalues -- 2.38215 2.40420 2.42908 2.43135 2.44321 Beta virt. eigenvalues -- 2.47438 2.48254 2.49963 2.54879 2.56215 Beta virt. eigenvalues -- 2.59439 2.62014 2.64416 2.68699 2.71551 Beta virt. eigenvalues -- 2.74560 2.76400 2.81366 2.84309 2.86768 Beta virt. eigenvalues -- 2.88120 2.91371 2.94023 2.96087 2.99208 Beta virt. eigenvalues -- 3.03246 3.04213 3.07199 3.10690 3.13172 Beta virt. eigenvalues -- 3.14052 3.17269 3.19832 3.21025 3.23942 Beta virt. eigenvalues -- 3.25430 3.27093 3.28967 3.32253 3.33317 Beta virt. eigenvalues -- 3.35590 3.36170 3.37604 3.38541 3.39089 Beta virt. eigenvalues -- 3.40218 3.41815 3.42560 3.44204 3.45006 Beta virt. eigenvalues -- 3.46766 3.48061 3.48583 3.50049 3.50907 Beta virt. eigenvalues -- 3.52539 3.52666 3.53211 3.54073 3.55794 Beta virt. eigenvalues -- 3.57768 3.58015 3.58657 3.59324 3.60068 Beta virt. eigenvalues -- 3.62185 3.63061 3.64730 3.65753 3.66847 Beta virt. eigenvalues -- 3.67045 3.68148 3.69485 3.69789 3.71674 Beta virt. eigenvalues -- 3.73966 3.74794 3.75612 3.76629 3.78435 Beta virt. eigenvalues -- 3.79690 3.80250 3.82064 3.82494 3.83600 Beta virt. eigenvalues -- 3.85909 3.86340 3.86846 3.88281 3.89351 Beta virt. eigenvalues -- 3.90492 3.91975 3.93463 3.93660 3.95130 Beta virt. eigenvalues -- 3.96112 3.97803 3.98709 3.99480 4.00966 Beta virt. eigenvalues -- 4.02277 4.03639 4.04179 4.04897 4.06558 Beta virt. eigenvalues -- 4.07141 4.07976 4.08413 4.09889 4.12517 Beta virt. eigenvalues -- 4.12776 4.15224 4.15623 4.16374 4.19053 Beta virt. eigenvalues -- 4.20738 4.21565 4.23437 4.25752 4.26425 Beta virt. eigenvalues -- 4.26937 4.29211 4.31713 4.33292 4.33844 Beta virt. eigenvalues -- 4.35335 4.36301 4.39324 4.41442 4.42322 Beta virt. eigenvalues -- 4.43001 4.44303 4.46600 4.47205 4.48208 Beta virt. eigenvalues -- 4.50157 4.53036 4.53266 4.54791 4.56924 Beta virt. eigenvalues -- 4.58443 4.60429 4.61432 4.62337 4.63406 Beta virt. eigenvalues -- 4.64457 4.66697 4.67512 4.68180 4.68683 Beta virt. eigenvalues -- 4.69816 4.72242 4.73994 4.75033 4.76899 Beta virt. eigenvalues -- 4.79565 4.79762 4.82282 4.84961 4.86468 Beta virt. eigenvalues -- 4.88495 4.89398 4.91765 4.93038 4.94083 Beta virt. eigenvalues -- 4.95198 4.97468 4.99588 5.00342 5.01037 Beta virt. eigenvalues -- 5.02922 5.03497 5.04302 5.05928 5.06596 Beta virt. eigenvalues -- 5.08174 5.09381 5.11674 5.13193 5.16033 Beta virt. eigenvalues -- 5.16636 5.17411 5.18500 5.20436 5.23215 Beta virt. eigenvalues -- 5.24454 5.25244 5.26438 5.28076 5.30499 Beta virt. eigenvalues -- 5.31790 5.33424 5.35688 5.38435 5.39341 Beta virt. eigenvalues -- 5.41832 5.42345 5.44013 5.45578 5.49635 Beta virt. eigenvalues -- 5.50219 5.50494 5.52857 5.55395 5.57239 Beta virt. eigenvalues -- 5.57473 5.59391 5.61411 5.64088 5.68126 Beta virt. eigenvalues -- 5.71118 5.78495 5.80720 5.83206 5.83878 Beta virt. eigenvalues -- 5.85312 5.90177 5.91063 5.94680 5.96256 Beta virt. eigenvalues -- 5.98148 5.98355 6.02204 6.03647 6.07657 Beta virt. eigenvalues -- 6.12799 6.14114 6.18111 6.25756 6.35749 Beta virt. eigenvalues -- 6.41281 6.49501 6.55713 6.56823 6.57482 Beta virt. eigenvalues -- 6.62589 6.63909 6.69677 6.75214 6.76495 Beta virt. eigenvalues -- 6.79420 6.85475 6.87979 6.97877 7.16470 Beta virt. eigenvalues -- 7.25468 7.27426 7.55684 7.58880 7.77388 Beta virt. eigenvalues -- 8.07065 15.57526 17.01057 17.78568 17.95711 Beta virt. eigenvalues -- 18.58727 19.21748 19.45026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.638610 0.379129 0.365582 0.490914 -0.217203 -0.083275 2 H 0.379129 0.356608 -0.029016 0.017689 0.040564 0.009666 3 H 0.365582 -0.029016 0.409262 -0.027553 -0.105298 -0.064922 4 H 0.490914 0.017689 -0.027553 0.366876 -0.037275 0.012431 5 C -0.217203 0.040564 -0.105298 -0.037275 5.555366 -0.113806 6 C -0.083275 0.009666 -0.064922 0.012431 -0.113806 6.148964 7 H 0.031816 0.001616 0.001807 0.002632 0.041116 0.443418 8 H -0.032927 0.002775 -0.013282 0.000913 0.048173 0.262081 9 C -0.027101 -0.005848 0.007959 -0.005125 0.165474 -0.080534 10 H -0.024142 -0.000890 -0.003835 0.002846 -0.029047 0.100238 11 H -0.001739 0.000194 -0.000415 0.001337 -0.004941 -0.116999 12 C -0.023784 0.000089 -0.005581 0.001355 -0.010957 0.111955 13 H 0.001161 -0.000568 0.000273 0.000039 -0.004053 0.018927 14 H -0.004401 -0.000482 -0.001270 -0.000646 0.000561 0.007477 15 H -0.008889 0.000795 -0.003197 -0.000402 0.017098 -0.032123 16 C -0.115261 -0.025768 0.013336 -0.040955 -0.615871 -0.005672 17 H -0.006898 -0.000248 0.002429 -0.004791 -0.097878 -0.037802 18 H 0.000988 -0.003825 0.002661 -0.002217 -0.022637 -0.009790 19 H -0.035660 -0.002908 -0.000106 -0.009962 -0.046944 -0.001526 20 O 0.139548 -0.004501 0.047481 -0.009727 -0.612201 0.053150 7 8 9 10 11 12 1 C 0.031816 -0.032927 -0.027101 -0.024142 -0.001739 -0.023784 2 H 0.001616 0.002775 -0.005848 -0.000890 0.000194 0.000089 3 H 0.001807 -0.013282 0.007959 -0.003835 -0.000415 -0.005581 4 H 0.002632 0.000913 -0.005125 0.002846 0.001337 0.001355 5 C 0.041116 0.048173 0.165474 -0.029047 -0.004941 -0.010957 6 C 0.443418 0.262081 -0.080534 0.100238 -0.116999 0.111955 7 H 0.480798 -0.037231 -0.083028 0.000297 -0.005896 0.018063 8 H -0.037231 0.382370 0.049278 -0.009300 0.000963 -0.016038 9 C -0.083028 0.049278 6.234171 0.159137 0.281184 -0.100327 10 H 0.000297 -0.009300 0.159137 0.415490 -0.034106 0.013388 11 H -0.005896 0.000963 0.281184 -0.034106 0.673119 -0.122401 12 C 0.018063 -0.016038 -0.100327 0.013388 -0.122401 5.896875 13 H 0.003108 -0.008969 -0.024452 0.002770 -0.017500 0.461585 14 H -0.002697 0.002496 0.004359 -0.008339 -0.029996 0.482304 15 H 0.003915 0.001131 0.000380 -0.000740 0.015695 0.245918 16 C -0.066816 0.029086 -0.007829 -0.020612 -0.000915 -0.009931 17 H -0.021959 0.005958 0.007025 -0.006222 -0.002699 -0.002634 18 H -0.001702 -0.001876 0.004006 0.001517 -0.001235 -0.000407 19 H -0.000603 0.001492 0.001925 -0.002817 0.000024 -0.000375 20 O -0.020748 0.004845 -0.164127 0.098962 -0.023624 0.017364 13 14 15 16 17 18 1 C 0.001161 -0.004401 -0.008889 -0.115261 -0.006898 0.000988 2 H -0.000568 -0.000482 0.000795 -0.025768 -0.000248 -0.003825 3 H 0.000273 -0.001270 -0.003197 0.013336 0.002429 0.002661 4 H 0.000039 -0.000646 -0.000402 -0.040955 -0.004791 -0.002217 5 C -0.004053 0.000561 0.017098 -0.615871 -0.097878 -0.022637 6 C 0.018927 0.007477 -0.032123 -0.005672 -0.037802 -0.009790 7 H 0.003108 -0.002697 0.003915 -0.066816 -0.021959 -0.001702 8 H -0.008969 0.002496 0.001131 0.029086 0.005958 -0.001876 9 C -0.024452 0.004359 0.000380 -0.007829 0.007025 0.004006 10 H 0.002770 -0.008339 -0.000740 -0.020612 -0.006222 0.001517 11 H -0.017500 -0.029996 0.015695 -0.000915 -0.002699 -0.001235 12 C 0.461585 0.482304 0.245918 -0.009931 -0.002634 -0.000407 13 H 0.370194 0.022311 -0.014122 -0.001280 -0.000236 0.000087 14 H 0.022311 0.397647 -0.043145 0.002864 0.000312 0.000134 15 H -0.014122 -0.043145 0.388255 -0.001862 -0.000395 -0.000442 16 C -0.001280 0.002864 -0.001862 6.945967 0.474435 0.379137 17 H -0.000236 0.000312 -0.000395 0.474435 0.368526 -0.005483 18 H 0.000087 0.000134 -0.000442 0.379137 -0.005483 0.360521 19 H -0.000131 0.000141 0.000279 0.467387 0.016344 0.003714 20 O 0.001234 -0.006243 0.008050 0.032039 0.035425 -0.002284 19 20 1 C -0.035660 0.139548 2 H -0.002908 -0.004501 3 H -0.000106 0.047481 4 H -0.009962 -0.009727 5 C -0.046944 -0.612201 6 C -0.001526 0.053150 7 H -0.000603 -0.020748 8 H 0.001492 0.004845 9 C 0.001925 -0.164127 10 H -0.002817 0.098962 11 H 0.000024 -0.023624 12 C -0.000375 0.017364 13 H -0.000131 0.001234 14 H 0.000141 -0.006243 15 H 0.000279 0.008050 16 C 0.467387 0.032039 17 H 0.016344 0.035425 18 H 0.003714 -0.002284 19 H 0.345474 0.003242 20 O 0.003242 9.371789 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.003543 -0.003508 -0.003455 0.004361 0.000515 -0.002325 2 H -0.003508 0.003475 -0.001252 -0.001153 0.001635 0.000838 3 H -0.003455 -0.001252 0.000879 0.001482 0.003035 -0.002938 4 H 0.004361 -0.001153 0.001482 0.000613 -0.005111 0.000897 5 C 0.000515 0.001635 0.003035 -0.005111 0.036112 -0.059810 6 C -0.002325 0.000838 -0.002938 0.000897 -0.059810 0.074588 7 H -0.002647 0.000028 -0.000563 0.000118 -0.010095 0.008067 8 H 0.001799 -0.000043 0.001019 -0.000314 0.017835 -0.018029 9 C -0.003509 -0.000099 0.003221 -0.000337 0.101780 -0.093054 10 H 0.003517 -0.000035 -0.000783 0.000552 -0.026019 0.024813 11 H 0.000600 0.000047 0.000252 -0.000054 -0.016369 0.015936 12 C -0.000089 -0.000092 -0.000731 0.000083 -0.009455 0.014742 13 H -0.000215 -0.000041 -0.000137 0.000027 -0.001139 0.001107 14 H 0.000006 -0.000010 0.000083 -0.000014 0.001968 -0.001668 15 H -0.000456 0.000191 -0.000600 -0.000121 -0.003160 0.004399 16 C 0.014218 -0.000260 0.001937 -0.000787 0.002313 -0.005145 17 H -0.000106 -0.000128 0.000514 -0.000446 0.000921 -0.009656 18 H 0.001693 -0.000208 -0.000563 0.000799 0.000182 0.007490 19 H -0.000528 0.000151 0.000508 -0.000747 -0.000544 -0.003409 20 O -0.014611 -0.000012 -0.002623 0.001085 -0.066233 0.041238 7 8 9 10 11 12 1 C -0.002647 0.001799 -0.003509 0.003517 0.000600 -0.000089 2 H 0.000028 -0.000043 -0.000099 -0.000035 0.000047 -0.000092 3 H -0.000563 0.001019 0.003221 -0.000783 0.000252 -0.000731 4 H 0.000118 -0.000314 -0.000337 0.000552 -0.000054 0.000083 5 C -0.010095 0.017835 0.101780 -0.026019 -0.016369 -0.009455 6 C 0.008067 -0.018029 -0.093054 0.024813 0.015936 0.014742 7 H 0.000819 -0.000035 -0.002082 0.000480 0.001538 -0.000633 8 H -0.000035 0.004071 0.007456 -0.000005 -0.003260 -0.000269 9 C -0.002082 0.007456 0.693629 -0.073383 0.026268 -0.032455 10 H 0.000480 -0.000005 -0.073383 -0.110370 0.014096 0.007304 11 H 0.001538 -0.003260 0.026268 0.014096 -0.032259 0.004718 12 C -0.000633 -0.000269 -0.032455 0.007304 0.004718 -0.002735 13 H -0.000157 0.000670 -0.004414 -0.000763 0.002485 0.009929 14 H 0.000015 0.000013 -0.000709 0.001242 -0.001889 0.001892 15 H 0.000062 -0.000989 -0.004764 0.001993 0.000429 0.000201 16 C 0.004549 -0.004418 -0.005492 0.003235 -0.000971 0.000844 17 H 0.000358 0.000435 0.004603 -0.000677 -0.000372 -0.000557 18 H 0.000046 -0.001117 -0.004245 0.000998 0.000041 0.000698 19 H -0.000048 0.000239 0.002404 -0.000511 0.000029 -0.000315 20 O 0.003410 -0.004823 -0.128203 0.006868 0.007677 0.007521 13 14 15 16 17 18 1 C -0.000215 0.000006 -0.000456 0.014218 -0.000106 0.001693 2 H -0.000041 -0.000010 0.000191 -0.000260 -0.000128 -0.000208 3 H -0.000137 0.000083 -0.000600 0.001937 0.000514 -0.000563 4 H 0.000027 -0.000014 -0.000121 -0.000787 -0.000446 0.000799 5 C -0.001139 0.001968 -0.003160 0.002313 0.000921 0.000182 6 C 0.001107 -0.001668 0.004399 -0.005145 -0.009656 0.007490 7 H -0.000157 0.000015 0.000062 0.004549 0.000358 0.000046 8 H 0.000670 0.000013 -0.000989 -0.004418 0.000435 -0.001117 9 C -0.004414 -0.000709 -0.004764 -0.005492 0.004603 -0.004245 10 H -0.000763 0.001242 0.001993 0.003235 -0.000677 0.000998 11 H 0.002485 -0.001889 0.000429 -0.000971 -0.000372 0.000041 12 C 0.009929 0.001892 0.000201 0.000844 -0.000557 0.000698 13 H 0.011387 0.000753 0.000203 0.000165 -0.000039 0.000055 14 H 0.000753 0.002592 -0.000780 0.000000 0.000003 0.000004 15 H 0.000203 -0.000780 0.006670 0.000161 -0.000017 0.000048 16 C 0.000165 0.000000 0.000161 0.013707 0.000930 -0.000239 17 H -0.000039 0.000003 -0.000017 0.000930 0.006508 -0.004740 18 H 0.000055 0.000004 0.000048 -0.000239 -0.004740 0.005796 19 H -0.000016 -0.000001 -0.000026 0.000088 0.002746 -0.002518 20 O 0.000768 -0.001284 0.003286 -0.011680 0.001246 -0.003742 19 20 1 C -0.000528 -0.014611 2 H 0.000151 -0.000012 3 H 0.000508 -0.002623 4 H -0.000747 0.001085 5 C -0.000544 -0.066233 6 C -0.003409 0.041238 7 H -0.000048 0.003410 8 H 0.000239 -0.004823 9 C 0.002404 -0.128203 10 H -0.000511 0.006868 11 H 0.000029 0.007677 12 C -0.000315 0.007521 13 H -0.000016 0.000768 14 H -0.000001 -0.001284 15 H -0.000026 0.003286 16 C 0.000088 -0.011680 17 H 0.002746 0.001246 18 H -0.002518 -0.003742 19 H 0.001794 0.004468 20 O 0.004468 0.787066 Mulliken charges and spin densities: 1 2 1 C -1.466468 -0.008283 2 H 0.264929 -0.000475 3 H 0.403685 -0.000715 4 H 0.241621 0.000932 5 C 2.049759 -0.031641 6 C -0.621858 -0.001917 7 H 0.212094 0.003230 8 H 0.328060 0.000233 9 C -0.416527 0.486618 10 H 0.345403 -0.147447 11 H 0.389950 0.018943 12 C -0.956462 0.000600 13 H 0.189623 0.020630 14 H 0.176612 0.002216 15 H 0.423799 0.006730 16 C -1.431479 0.013154 17 H 0.276789 0.001526 18 H 0.299132 0.000478 19 H 0.261011 0.003764 20 O -0.969674 0.631425 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.556233 -0.008542 5 C 2.049759 -0.031641 6 C -0.081703 0.001546 9 C 0.318826 0.358114 12 C -0.166428 0.030177 16 C -0.594548 0.018922 20 O -0.969674 0.631425 Electronic spatial extent (au): = 890.3069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0417 Y= 0.0783 Z= -1.9753 Tot= 2.2345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8315 YY= -45.5069 ZZ= -49.1347 XY= 0.9511 XZ= -1.2491 YZ= 0.7319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9929 YY= 0.3174 ZZ= -3.3103 XY= 0.9511 XZ= -1.2491 YZ= 0.7319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6273 YYY= -4.3693 ZZZ= -2.5264 XYY= -0.9992 XXY= -0.7969 XXZ= 3.4651 XZZ= -1.8686 YZZ= 1.2291 YYZ= 1.0575 XYZ= 1.1570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.9123 YYYY= -266.9257 ZZZZ= -193.3862 XXXY= 5.9172 XXXZ= 3.9522 YYYX= 0.0040 YYYZ= 1.7039 ZZZX= -3.0220 ZZZY= -2.2400 XXYY= -172.2434 XXZZ= -152.2363 YYZZ= -77.6146 XXYZ= 0.1301 YYXZ= 0.3213 ZZXY= 2.7195 N-N= 3.338348432481D+02 E-N=-1.392301818849D+03 KE= 3.096804341727D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00217 -2.43756 -0.86978 -0.81308 2 H(1) -0.00024 -1.07170 -0.38241 -0.35748 3 H(1) -0.00012 -0.54645 -0.19499 -0.18228 4 H(1) 0.00007 0.32001 0.11419 0.10674 5 C(13) -0.00038 -0.43151 -0.15398 -0.14394 6 C(13) -0.00827 -9.30071 -3.31872 -3.10238 7 H(1) 0.00049 2.18012 0.77792 0.72721 8 H(1) 0.00047 2.10399 0.75075 0.70181 9 C(13) 0.07877 88.55623 31.59906 29.53918 10 H(1) -0.01390 -62.14417 -22.17459 -20.72906 11 H(1) -0.00230 -10.30157 -3.67586 -3.43623 12 C(13) -0.00781 -8.78351 -3.13418 -2.92986 13 H(1) 0.01489 66.56318 23.75140 22.20309 14 H(1) 0.00202 9.03263 3.22307 3.01296 15 H(1) 0.00262 11.70016 4.17491 3.90275 16 C(13) 0.01325 14.89711 5.31566 4.96914 17 H(1) -0.00024 -1.06852 -0.38128 -0.35642 18 H(1) 0.00199 8.89465 3.17383 2.96694 19 H(1) 0.00021 0.93920 0.33513 0.31328 20 O(17) 0.05629 -34.12555 -12.17685 -11.38306 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003341 0.003653 -0.000312 2 Atom -0.001214 0.000742 0.000472 3 Atom -0.003940 0.007392 -0.003452 4 Atom -0.001656 0.005697 -0.004041 5 Atom -0.004563 -0.014125 0.018688 6 Atom 0.013798 -0.017054 0.003256 7 Atom -0.000148 -0.003791 0.003938 8 Atom -0.001726 -0.005663 0.007389 9 Atom -0.108568 -0.273462 0.382030 10 Atom 0.108199 -0.106639 -0.001560 11 Atom -0.019445 0.027490 -0.008044 12 Atom 0.007536 -0.007321 -0.000215 13 Atom 0.001771 -0.002865 0.001094 14 Atom 0.008993 -0.004218 -0.004775 15 Atom -0.002684 0.008122 -0.005438 16 Atom 0.011097 -0.010706 -0.000391 17 Atom 0.001828 0.000035 -0.001863 18 Atom 0.000913 -0.003294 0.002381 19 Atom 0.010247 -0.006591 -0.003656 20 Atom 2.188463 -1.187112 -1.001351 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003828 -0.001051 -0.007946 2 Atom 0.002115 -0.001565 -0.003591 3 Atom 0.000779 0.000996 -0.005016 4 Atom 0.005720 -0.001269 -0.003239 5 Atom 0.005650 -0.013003 -0.003737 6 Atom 0.011036 0.007006 0.002027 7 Atom -0.002708 -0.004114 0.007175 8 Atom 0.002202 -0.002369 -0.005013 9 Atom 0.057754 0.344944 0.108929 10 Atom 0.045012 0.120409 0.022131 11 Atom 0.026799 0.010582 -0.006176 12 Atom -0.012886 0.017159 -0.007153 13 Atom -0.004339 0.006131 -0.000732 14 Atom -0.005638 -0.003028 0.001859 15 Atom -0.006049 0.002213 -0.002335 16 Atom -0.009106 -0.017645 0.007428 17 Atom -0.005824 -0.004964 0.004291 18 Atom -0.000021 -0.004053 -0.000593 19 Atom 0.000971 -0.003488 0.000059 20 Atom 0.436005 0.912310 0.114855 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -0.975 -0.348 -0.325 -0.4358 0.6246 0.6480 1 C(13) Bbb -0.0036 -0.477 -0.170 -0.159 0.8638 0.0881 0.4961 Bcc 0.0108 1.452 0.518 0.484 0.2527 0.7760 -0.5779 Baa -0.0031 -1.658 -0.592 -0.553 -0.3309 0.7346 0.5924 2 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 0.8661 -0.0129 0.4997 Bcc 0.0053 2.804 1.001 0.935 0.3747 0.6784 -0.6319 Baa -0.0061 -3.254 -1.161 -1.086 -0.4907 0.3284 0.8071 3 H(1) Bbb -0.0033 -1.743 -0.622 -0.581 0.8709 0.1557 0.4662 Bcc 0.0094 4.998 1.783 1.667 0.0274 0.9316 -0.3624 Baa -0.0053 -2.814 -1.004 -0.939 -0.4859 0.4708 0.7364 4 H(1) Bbb -0.0044 -2.355 -0.840 -0.786 0.7442 -0.2189 0.6310 Bcc 0.0097 5.169 1.844 1.724 0.4582 0.8547 -0.2440 Baa -0.0169 -2.272 -0.811 -0.758 -0.4884 0.8682 -0.0872 5 C(13) Bbb -0.0084 -1.129 -0.403 -0.377 0.7663 0.4746 0.4331 Bcc 0.0253 3.401 1.213 1.134 -0.4174 -0.1447 0.8971 Baa -0.0206 -2.764 -0.986 -0.922 -0.3072 0.9516 0.0094 6 C(13) Bbb 0.0002 0.022 0.008 0.007 -0.3692 -0.1283 0.9205 Bcc 0.0204 2.742 0.978 0.915 0.8771 0.2793 0.3907 Baa -0.0081 -4.313 -1.539 -1.439 0.0334 0.8632 -0.5038 7 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 0.9071 0.1854 0.3779 Bcc 0.0105 5.601 1.999 1.868 -0.4196 0.4696 0.7768 Baa -0.0077 -4.102 -1.464 -1.368 -0.2359 0.9326 0.2730 8 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.9393 0.1469 0.3100 Bcc 0.0099 5.256 1.876 1.753 -0.2490 -0.3296 0.9107 Baa -0.2917 -39.140 -13.966 -13.056 -0.2917 0.9565 -0.0053 9 C(13) Bbb -0.2862 -38.402 -13.703 -12.810 0.8419 0.2542 -0.4760 Bcc 0.5779 77.543 27.669 25.865 0.4540 0.1433 0.8794 Baa -0.1158 -61.771 -22.041 -20.604 -0.2179 0.9751 0.0408 10 H(1) Bbb -0.0781 -41.691 -14.876 -13.907 -0.5109 -0.1495 0.8465 Bcc 0.1939 103.461 36.918 34.511 0.8316 0.1636 0.5308 Baa -0.0368 -19.621 -7.001 -6.545 0.8356 -0.3860 -0.3908 11 H(1) Bbb -0.0029 -1.550 -0.553 -0.517 0.3671 -0.1367 0.9201 Bcc 0.0397 21.171 7.554 7.062 0.4086 0.9123 -0.0275 Baa -0.0160 -2.142 -0.764 -0.715 0.6554 0.6187 -0.4331 12 C(13) Bbb -0.0114 -1.530 -0.546 -0.510 -0.1769 0.6833 0.7084 Bcc 0.0274 3.672 1.310 1.225 0.7342 -0.3877 0.5573 Baa -0.0067 -3.599 -1.284 -1.201 0.6386 0.6310 -0.4405 13 H(1) Bbb -0.0020 -1.078 -0.385 -0.360 -0.2492 0.7111 0.6574 Bcc 0.0088 4.677 1.669 1.560 0.7281 -0.3101 0.6114 Baa -0.0067 -3.570 -1.274 -1.191 0.2097 0.8463 -0.4897 14 H(1) Bbb -0.0051 -2.729 -0.974 -0.910 0.3437 0.4051 0.8472 Bcc 0.0118 6.299 2.248 2.101 0.9154 -0.3460 -0.2059 Baa -0.0068 -3.618 -1.291 -1.207 -0.6061 -0.1229 0.7859 15 H(1) Bbb -0.0046 -2.454 -0.876 -0.819 0.6802 0.4321 0.5922 Bcc 0.0114 6.072 2.167 2.025 -0.4123 0.8934 -0.1783 Baa -0.0146 -1.958 -0.699 -0.653 -0.0282 0.8710 -0.4905 16 C(13) Bbb -0.0129 -1.734 -0.619 -0.578 0.6366 0.3940 0.6630 Bcc 0.0275 3.692 1.317 1.231 0.7707 -0.2936 -0.5655 Baa -0.0054 -2.876 -1.026 -0.959 0.3257 -0.3463 0.8798 17 H(1) Bbb -0.0050 -2.646 -0.944 -0.883 0.6690 0.7419 0.0443 Bcc 0.0103 5.522 1.970 1.842 0.6681 -0.5741 -0.4733 Baa -0.0035 -1.853 -0.661 -0.618 0.2538 0.9289 0.2697 18 H(1) Bbb -0.0023 -1.235 -0.441 -0.412 0.7266 -0.3671 0.5807 Bcc 0.0058 3.088 1.102 1.030 -0.6385 -0.0486 0.7681 Baa -0.0067 -3.562 -1.271 -1.188 -0.0798 0.9906 -0.1113 19 H(1) Bbb -0.0044 -2.372 -0.846 -0.791 0.2212 0.1265 0.9670 Bcc 0.0111 5.934 2.117 1.979 0.9720 0.0525 -0.2292 Baa -1.2444 90.041 32.129 30.034 -0.2822 0.4583 0.8428 20 O(17) Bbb -1.2419 89.866 32.066 29.976 0.0142 0.8804 -0.4740 Bcc 2.4863 -179.907 -64.195 -60.010 0.9593 0.1218 0.2549 --------------------------------------------------------------------------------- 1\1\GINC-NODE359\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M003\\0,2\C,0.9410642668,1.5409352973,-0.1167462233\H,1.2579007381,1. 8264036729,-1.1214556433\H,-0.0157024282,2.0183245625,0.0910994111\H,1 .6694075975,1.9232991539,0.5985764236\C,0.8332515778,0.022823006,0.010 3105079\C,-0.2832680854,-0.5568138351,-0.8845829207\H,0.003975833,-1.5 438308841,-1.2465823192\H,-0.4799149881,0.069280208,-1.7568194979\C,-1 .4931990214,-0.6712966651,0.0437335393\H,-0.8305605751,-0.5551193974,1 .0928241037\H,-1.9111017056,-1.6737923742,0.1089112264\C,-2.5484214543 ,0.3991996905,-0.0251261386\H,-3.0717887525,0.340707097,-0.984621034\H ,-3.2896298184,0.283418259,0.76474574\H,-2.1193958297,1.3973190457,0.0 516541553\C,2.1855847192,-0.6295573244,-0.2463741161\H,2.117133257,-1. 7078576227,-0.1071931349\H,2.515874461,-0.426441816,-1.2665928613\H,2. 9369797236,-0.2386185531,0.4400543509\O,0.4297354847,-0.3225235207,1.3 338504312\\Version=EM64L-G09RevD.01\State=2-A\HF=-311.620143\S2=0.7589 9\S2-1=0.\S2A=0.750037\RMSD=8.589e-09\RMSF=9.498e-07\Dipole=-0.4106732 ,0.0346304,-0.7765371\Quadrupole=2.23525,0.2230943,-2.4583443,0.689592 1,-0.9304384,0.5518848\PG=C01 [X(C6H13O1)]\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 6 days 6 hours 2 minutes 49.7 seconds. File lengths (MBytes): RWF= 843 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 10:58:28 2018. 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: "2-ma-14-ts03-avtz.chk" ---- M003 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.9410642668,1.5409352973,-0.1167462233 H,0,1.2579007381,1.8264036729,-1.1214556433 H,0,-0.0157024282,2.0183245625,0.0910994111 H,0,1.6694075975,1.9232991539,0.5985764236 C,0,0.8332515778,0.022823006,0.0103105079 C,0,-0.2832680854,-0.5568138351,-0.8845829207 H,0,0.003975833,-1.5438308841,-1.2465823192 H,0,-0.4799149881,0.069280208,-1.7568194979 C,0,-1.4931990214,-0.6712966651,0.0437335393 H,0,-0.8305605751,-0.5551193974,1.0928241037 H,0,-1.9111017056,-1.6737923742,0.1089112264 C,0,-2.5484214543,0.3991996905,-0.0251261386 H,0,-3.0717887525,0.340707097,-0.984621034 H,0,-3.2896298184,0.283418259,0.76474574 H,0,-2.1193958297,1.3973190457,0.0516541553 C,0,2.1855847192,-0.6295573244,-0.2463741161 H,0,2.117133257,-1.7078576227,-0.1071931349 H,0,2.515874461,-0.426441816,-1.2665928613 H,0,2.9369797236,-0.2386185531,0.4400543509 O,0,0.4297354847,-0.3225235207,1.3338504312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5272 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5438 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5233 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4261 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0898 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5293 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2463 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5047 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0914 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4206 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5624 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.9194 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9342 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.9632 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.952 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.0887 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.4282 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 109.7486 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 112.5559 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 104.0289 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 107.6905 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.9959 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 112.218 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 104.3841 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.5495 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0201 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 112.6725 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 94.7806 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.1546 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 118.2801 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 103.8675 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.186 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 112.8843 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 109.7202 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.6144 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.8703 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7342 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.4057 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.3193 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.2799 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.2723 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.622 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.8231 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.5297 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.2545 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.443 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 60.9204 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 179.4914 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.1356 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -178.5011 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -59.9301 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.469 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -59.1677 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 59.4033 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 146.4184 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 26.7327 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -95.5846 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 21.2176 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -98.4681 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 139.2145 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -95.0742 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 145.2401 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 22.9227 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 177.2278 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -62.5625 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 57.1587 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -56.6707 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 63.539 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -176.7398 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 57.4086 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 177.6183 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -62.6605 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -15.937 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -123.4606 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 100.0521 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 102.0434 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -5.4802 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -141.9675 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -137.9557 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 114.5206 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) -21.9667 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 68.064 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -172.5904 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -51.0335 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) 175.439 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) -65.2154 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) 56.3415 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -68.9435 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 50.4022 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 171.9591 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 0.941064 1.540935 -0.116746 2 1 0 1.257901 1.826404 -1.121456 3 1 0 -0.015702 2.018325 0.091099 4 1 0 1.669408 1.923299 0.598576 5 6 0 0.833252 0.022823 0.010311 6 6 0 -0.283268 -0.556814 -0.884583 7 1 0 0.003976 -1.543831 -1.246582 8 1 0 -0.479915 0.069280 -1.756819 9 6 0 -1.493199 -0.671297 0.043734 10 1 0 -0.830561 -0.555119 1.092824 11 1 0 -1.911102 -1.673792 0.108911 12 6 0 -2.548421 0.399200 -0.025126 13 1 0 -3.071789 0.340707 -0.984621 14 1 0 -3.289630 0.283418 0.764746 15 1 0 -2.119396 1.397319 0.051654 16 6 0 2.185585 -0.629557 -0.246374 17 1 0 2.117133 -1.707858 -0.107193 18 1 0 2.515874 -0.426442 -1.266593 19 1 0 2.936980 -0.238619 0.440054 20 8 0 0.429735 -0.322524 1.333850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091475 0.000000 3 H 1.089267 1.768951 0.000000 4 H 1.090125 1.771225 1.762430 0.000000 5 C 1.527230 2.171204 2.170087 2.158014 0.000000 6 C 2.547374 2.847988 2.766746 3.487645 1.543836 7 H 3.416204 3.598120 3.805093 4.266060 2.172989 8 H 2.621982 2.551700 2.725632 3.688477 2.202116 9 C 3.293230 3.894191 3.069088 4.128179 2.428022 10 H 2.999193 3.864758 2.879246 3.554811 2.067395 11 H 4.303516 4.879319 4.150251 5.098910 3.227956 12 C 3.672665 4.210337 3.008278 4.527910 3.402738 13 H 4.277469 4.579545 3.648457 5.243096 4.042311 14 H 4.500794 5.159321 3.765939 5.225789 4.199433 15 H 3.068452 3.600893 2.193793 3.864041 3.257158 16 C 2.505329 2.767329 3.459889 2.738148 1.523250 17 H 3.455124 3.775978 4.297993 3.726106 2.158104 18 H 2.769972 2.584352 3.772147 3.117153 2.159523 19 H 2.731395 3.085764 3.732813 2.511127 2.163031 20 O 2.416230 3.366344 2.687455 2.668545 1.426130 6 7 8 9 10 6 C 0.000000 7 H 1.089842 0.000000 8 H 1.091540 1.759721 0.000000 9 C 1.529317 2.160501 2.194810 0.000000 10 H 2.051748 2.673354 2.938247 1.246266 0.000000 11 H 2.210094 2.349846 2.927038 1.088066 1.840403 12 C 2.604524 3.432500 2.717780 1.504725 2.260881 13 H 2.931109 3.616688 2.718046 2.138600 3.184554 14 H 3.530508 4.269908 3.781355 2.158357 2.618741 15 H 2.840166 3.852855 2.778878 2.161332 2.560693 16 C 2.551046 2.568215 3.142405 3.690441 3.300928 17 H 2.773295 2.406355 3.553047 3.759220 3.384929 18 H 2.828096 2.749290 3.075844 4.224876 4.096588 19 H 3.496557 3.626408 4.073847 4.468866 3.836749 20 O 2.341946 2.886433 3.245491 2.341735 1.304048 11 12 13 14 15 11 H 0.000000 12 C 2.172887 0.000000 13 H 2.569283 1.094516 0.000000 14 H 2.482163 1.089354 1.763809 0.000000 15 H 3.078699 1.089128 1.759928 1.765990 0.000000 16 C 4.242581 4.849547 5.396888 5.642150 4.767589 17 H 4.034171 5.119944 5.647248 5.827396 5.255048 18 H 4.800626 5.279206 5.647124 6.191455 5.152631 19 H 5.066880 5.541916 6.202469 6.256885 5.328610 20 O 2.967477 3.352181 4.251571 3.811132 3.331660 16 17 18 19 20 16 C 0.000000 17 H 1.089398 0.000000 18 H 1.091418 1.773479 0.000000 19 H 1.090235 1.769263 1.767838 0.000000 20 O 2.382097 2.615926 3.335428 2.663116 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 0.926444 1.553638 -0.115886 2 1 0 1.242117 1.841942 -1.120152 3 1 0 -0.034975 2.022225 0.090519 4 1 0 1.650191 1.942729 0.600474 5 6 0 0.832407 0.034607 0.011132 6 6 0 -0.277422 -0.555328 -0.885353 7 1 0 0.019415 -1.539686 -1.246853 8 1 0 -0.478536 0.068875 -1.757926 9 6 0 -1.487610 -0.680870 0.041197 10 1 0 -0.827608 -0.558537 1.091249 11 1 0 -1.896374 -1.687161 0.105840 12 6 0 -2.552528 0.379875 -0.029295 13 1 0 -3.073927 0.316511 -0.989552 14 1 0 -3.293799 0.257335 0.759498 15 1 0 -2.132810 1.381902 0.048036 16 6 0 2.191056 -0.605329 -0.243518 17 1 0 2.132317 -1.684204 -0.104353 18 1 0 2.520961 -0.399252 -1.263267 19 1 0 2.937817 -0.207454 0.443982 20 8 0 0.430141 -0.314348 1.334105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2990912 1.7549929 1.6490557 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8474572190 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 = 333.8348432481 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.49D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts03-avtz.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 = 0.7590 S= 0.5045 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) = -311.620142981 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.11637575D+03 **** Warning!!: The largest beta MO coefficient is 0.11555887D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.36D-14 1.59D-09 XBig12= 7.61D+01 3.01D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 5.96D+00 2.52D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 2.77D-01 9.56D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 4.35D-03 6.00D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 5.20D-05 1.00D-03. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 5.40D-07 9.77D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 5.85D-09 5.68D-06. 33 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 5.10D-11 4.17D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 4.95D-13 4.17D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 6.44D-15 4.32D-09. 3 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 2.35D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 462 with 63 vectors. Isotropic polarizability for W= 0.000000 84.19 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.25913 -10.33795 -10.31003 -10.28645 -10.28569 Alpha occ. eigenvalues -- -10.27034 -10.26800 -1.11030 -0.90361 -0.86999 Alpha occ. eigenvalues -- -0.79596 -0.78667 -0.70037 -0.62730 -0.60285 Alpha occ. eigenvalues -- -0.56132 -0.54492 -0.51119 -0.50585 -0.50331 Alpha occ. eigenvalues -- -0.47959 -0.47168 -0.45880 -0.43706 -0.42840 Alpha occ. eigenvalues -- -0.42704 -0.39369 -0.35153 -0.33362 Alpha virt. eigenvalues -- 0.02955 0.03628 0.03859 0.04170 0.05115 Alpha virt. eigenvalues -- 0.05527 0.05729 0.06299 0.06438 0.07603 Alpha virt. eigenvalues -- 0.07854 0.08274 0.09094 0.10552 0.11254 Alpha virt. eigenvalues -- 0.11458 0.11705 0.12389 0.12411 0.12862 Alpha virt. eigenvalues -- 0.13338 0.13743 0.14213 0.14474 0.14904 Alpha virt. eigenvalues -- 0.15230 0.15679 0.16404 0.16962 0.17391 Alpha virt. eigenvalues -- 0.17518 0.18093 0.18806 0.19347 0.20135 Alpha virt. eigenvalues -- 0.20784 0.21242 0.22284 0.22761 0.23296 Alpha virt. eigenvalues -- 0.24000 0.24226 0.24639 0.25485 0.26312 Alpha virt. eigenvalues -- 0.26907 0.27387 0.28183 0.28579 0.29048 Alpha virt. eigenvalues -- 0.29347 0.30130 0.30915 0.31698 0.32256 Alpha virt. eigenvalues -- 0.32487 0.32725 0.33556 0.33778 0.34125 Alpha virt. eigenvalues -- 0.34800 0.35069 0.35556 0.35972 0.36471 Alpha virt. eigenvalues -- 0.37069 0.37276 0.37836 0.38300 0.38719 Alpha virt. eigenvalues -- 0.38981 0.39185 0.39644 0.40748 0.40903 Alpha virt. eigenvalues -- 0.41373 0.41481 0.41903 0.42252 0.42537 Alpha virt. eigenvalues -- 0.42977 0.43289 0.44309 0.44516 0.44980 Alpha virt. eigenvalues -- 0.45635 0.45955 0.46681 0.47135 0.47633 Alpha virt. eigenvalues -- 0.47921 0.48744 0.49280 0.50221 0.50411 Alpha virt. eigenvalues -- 0.51149 0.51573 0.51967 0.53257 0.53783 Alpha virt. eigenvalues -- 0.54111 0.54684 0.55118 0.55330 0.55950 Alpha virt. eigenvalues -- 0.56533 0.56665 0.56836 0.58188 0.58486 Alpha virt. eigenvalues -- 0.59637 0.60158 0.61157 0.61550 0.61840 Alpha virt. eigenvalues -- 0.62295 0.62575 0.63171 0.64035 0.64841 Alpha virt. eigenvalues -- 0.65981 0.66057 0.66533 0.67216 0.68316 Alpha virt. eigenvalues -- 0.68892 0.70319 0.71210 0.71722 0.71928 Alpha virt. eigenvalues -- 0.73464 0.74529 0.74749 0.75524 0.75842 Alpha virt. eigenvalues -- 0.76675 0.77648 0.78578 0.79085 0.79565 Alpha virt. eigenvalues -- 0.80031 0.80793 0.80968 0.81941 0.82651 Alpha virt. eigenvalues -- 0.82848 0.83654 0.83995 0.84483 0.85192 Alpha virt. eigenvalues -- 0.85857 0.86732 0.87351 0.87377 0.88359 Alpha virt. eigenvalues -- 0.88713 0.89301 0.89827 0.91124 0.91243 Alpha virt. eigenvalues -- 0.92906 0.93214 0.93969 0.94300 0.95416 Alpha virt. eigenvalues -- 0.95589 0.96406 0.97154 0.97960 0.98449 Alpha virt. eigenvalues -- 0.99056 0.99583 0.99906 1.01204 1.01361 Alpha virt. eigenvalues -- 1.02253 1.03131 1.03890 1.04833 1.05499 Alpha virt. eigenvalues -- 1.05777 1.07163 1.07665 1.08952 1.09323 Alpha virt. eigenvalues -- 1.09457 1.10642 1.10972 1.12114 1.12409 Alpha virt. eigenvalues -- 1.12964 1.13746 1.15014 1.15310 1.15847 Alpha virt. eigenvalues -- 1.16175 1.17470 1.18028 1.18477 1.19833 Alpha virt. eigenvalues -- 1.19871 1.20642 1.22089 1.22265 1.23291 Alpha virt. eigenvalues -- 1.24641 1.25007 1.25554 1.26214 1.26609 Alpha virt. eigenvalues -- 1.27531 1.28413 1.29317 1.30124 1.31224 Alpha virt. eigenvalues -- 1.31786 1.32276 1.33796 1.34337 1.35211 Alpha virt. eigenvalues -- 1.36576 1.37109 1.38476 1.38857 1.39250 Alpha virt. eigenvalues -- 1.40110 1.41811 1.42427 1.43067 1.43751 Alpha virt. eigenvalues -- 1.44936 1.45716 1.46372 1.46770 1.47304 Alpha virt. eigenvalues -- 1.47755 1.48504 1.48748 1.49887 1.51389 Alpha virt. eigenvalues -- 1.52180 1.53334 1.54272 1.55303 1.55839 Alpha virt. eigenvalues -- 1.56275 1.57435 1.57710 1.58884 1.59182 Alpha virt. eigenvalues -- 1.59518 1.60435 1.60552 1.61594 1.61677 Alpha virt. eigenvalues -- 1.63082 1.63201 1.64000 1.64272 1.65697 Alpha virt. eigenvalues -- 1.66122 1.66910 1.67723 1.68652 1.68862 Alpha virt. eigenvalues -- 1.69200 1.70310 1.71426 1.71645 1.72287 Alpha virt. eigenvalues -- 1.73622 1.74355 1.75168 1.75760 1.77388 Alpha virt. eigenvalues -- 1.78202 1.78469 1.79410 1.79948 1.81214 Alpha virt. eigenvalues -- 1.82389 1.83884 1.84332 1.85171 1.86028 Alpha virt. eigenvalues -- 1.86859 1.87209 1.88554 1.89617 1.90873 Alpha virt. eigenvalues -- 1.91932 1.92837 1.93424 1.93750 1.95590 Alpha virt. eigenvalues -- 1.95918 1.97071 1.97555 1.99399 2.00432 Alpha virt. eigenvalues -- 2.00749 2.02025 2.03591 2.04286 2.05010 Alpha virt. eigenvalues -- 2.05903 2.06646 2.08805 2.09759 2.10552 Alpha virt. eigenvalues -- 2.11391 2.12223 2.12567 2.14035 2.15031 Alpha virt. eigenvalues -- 2.16158 2.16273 2.17697 2.18980 2.20381 Alpha virt. eigenvalues -- 2.21059 2.22632 2.23741 2.24408 2.24895 Alpha virt. eigenvalues -- 2.26381 2.27378 2.28991 2.30006 2.32025 Alpha virt. eigenvalues -- 2.33371 2.34978 2.35950 2.37591 2.37828 Alpha virt. eigenvalues -- 2.40018 2.42717 2.42969 2.44202 2.47232 Alpha virt. eigenvalues -- 2.47800 2.49691 2.54518 2.55855 2.59185 Alpha virt. eigenvalues -- 2.61758 2.63862 2.68009 2.71077 2.73642 Alpha virt. eigenvalues -- 2.75635 2.80826 2.83494 2.86226 2.87425 Alpha virt. eigenvalues -- 2.90890 2.93657 2.95815 2.98442 3.02766 Alpha virt. eigenvalues -- 3.03810 3.06598 3.10514 3.12974 3.13678 Alpha virt. eigenvalues -- 3.16830 3.19260 3.20713 3.23657 3.25218 Alpha virt. eigenvalues -- 3.26818 3.28816 3.31760 3.33167 3.35297 Alpha virt. eigenvalues -- 3.35867 3.37377 3.38186 3.38836 3.39919 Alpha virt. eigenvalues -- 3.41602 3.42244 3.44070 3.44839 3.46642 Alpha virt. eigenvalues -- 3.47798 3.48299 3.49904 3.50667 3.52299 Alpha virt. eigenvalues -- 3.52447 3.53030 3.53884 3.55550 3.57527 Alpha virt. eigenvalues -- 3.57814 3.58542 3.59116 3.59925 3.61989 Alpha virt. eigenvalues -- 3.62681 3.64546 3.65503 3.66651 3.66705 Alpha virt. eigenvalues -- 3.67908 3.69313 3.69662 3.71541 3.73512 Alpha virt. eigenvalues -- 3.74597 3.75227 3.76499 3.78185 3.79379 Alpha virt. eigenvalues -- 3.79958 3.81773 3.82310 3.83334 3.85424 Alpha virt. eigenvalues -- 3.86103 3.86371 3.88091 3.89071 3.90368 Alpha virt. eigenvalues -- 3.91759 3.93031 3.93430 3.95014 3.95894 Alpha virt. eigenvalues -- 3.97500 3.98394 3.99243 4.00841 4.02073 Alpha virt. eigenvalues -- 4.03427 4.04021 4.04576 4.06334 4.06821 Alpha virt. eigenvalues -- 4.07748 4.08151 4.09796 4.12043 4.12627 Alpha virt. eigenvalues -- 4.15091 4.15453 4.16003 4.18856 4.20537 Alpha virt. eigenvalues -- 4.21204 4.23128 4.25534 4.26154 4.26728 Alpha virt. eigenvalues -- 4.29003 4.31382 4.32986 4.33141 4.34547 Alpha virt. eigenvalues -- 4.35899 4.38935 4.41131 4.42067 4.42829 Alpha virt. eigenvalues -- 4.44102 4.46413 4.46940 4.48065 4.49961 Alpha virt. eigenvalues -- 4.52782 4.53138 4.54617 4.56729 4.58211 Alpha virt. eigenvalues -- 4.60331 4.61115 4.62064 4.63192 4.64268 Alpha virt. eigenvalues -- 4.66361 4.67292 4.68076 4.68423 4.69507 Alpha virt. eigenvalues -- 4.72156 4.73849 4.74902 4.76767 4.79411 Alpha virt. eigenvalues -- 4.79628 4.82031 4.84798 4.86377 4.88310 Alpha virt. eigenvalues -- 4.89247 4.91574 4.92705 4.93919 4.94954 Alpha virt. eigenvalues -- 4.97298 4.99351 5.00105 5.00885 5.02673 Alpha virt. eigenvalues -- 5.03317 5.04158 5.05630 5.06295 5.08052 Alpha virt. eigenvalues -- 5.09092 5.11551 5.13066 5.15794 5.16426 Alpha virt. eigenvalues -- 5.17228 5.18405 5.20124 5.23017 5.24253 Alpha virt. eigenvalues -- 5.25150 5.26313 5.27869 5.30304 5.31646 Alpha virt. eigenvalues -- 5.33245 5.35460 5.38327 5.39149 5.41706 Alpha virt. eigenvalues -- 5.42187 5.43937 5.45475 5.49443 5.49988 Alpha virt. eigenvalues -- 5.50320 5.52670 5.55020 5.57063 5.57431 Alpha virt. eigenvalues -- 5.59257 5.61146 5.63878 5.67933 5.70890 Alpha virt. eigenvalues -- 5.78380 5.80435 5.83033 5.83695 5.85054 Alpha virt. eigenvalues -- 5.89958 5.90904 5.94350 5.96103 5.97677 Alpha virt. eigenvalues -- 5.98191 6.01780 6.03108 6.06787 6.12365 Alpha virt. eigenvalues -- 6.13879 6.17788 6.25110 6.34742 6.40871 Alpha virt. eigenvalues -- 6.48981 6.55618 6.56722 6.57274 6.61818 Alpha virt. eigenvalues -- 6.63612 6.69470 6.74128 6.75000 6.77205 Alpha virt. eigenvalues -- 6.83500 6.85203 6.95798 7.13911 7.21243 Alpha virt. eigenvalues -- 7.23106 7.53769 7.56100 7.73373 8.01884 Alpha virt. eigenvalues -- 15.55881 17.00543 17.78546 17.95687 18.58296 Alpha virt. eigenvalues -- 19.21703 19.44918 Beta occ. eigenvalues -- -19.24469 -10.33819 -10.30369 -10.28652 -10.28581 Beta occ. eigenvalues -- -10.27007 -10.26801 -1.07583 -0.89034 -0.86288 Beta occ. eigenvalues -- -0.79389 -0.78595 -0.68806 -0.61918 -0.57423 Beta occ. eigenvalues -- -0.55569 -0.54047 -0.50669 -0.50316 -0.49289 Beta occ. eigenvalues -- -0.47642 -0.46721 -0.44850 -0.43505 -0.42393 Beta occ. eigenvalues -- -0.40994 -0.37942 -0.33734 Beta virt. eigenvalues -- -0.04889 0.03052 0.03694 0.03903 0.04220 Beta virt. eigenvalues -- 0.05185 0.05610 0.05755 0.06326 0.06474 Beta virt. eigenvalues -- 0.07640 0.07900 0.08321 0.09117 0.10684 Beta virt. eigenvalues -- 0.11334 0.11508 0.11798 0.12430 0.12446 Beta virt. eigenvalues -- 0.12898 0.13388 0.13770 0.14270 0.14508 Beta virt. eigenvalues -- 0.14970 0.15330 0.15732 0.16458 0.17015 Beta virt. eigenvalues -- 0.17437 0.17561 0.18180 0.18889 0.19436 Beta virt. eigenvalues -- 0.20236 0.20829 0.21414 0.22359 0.22890 Beta virt. eigenvalues -- 0.23469 0.24167 0.24391 0.24912 0.25511 Beta virt. eigenvalues -- 0.26578 0.27031 0.27555 0.28409 0.28728 Beta virt. eigenvalues -- 0.29194 0.29505 0.30216 0.31001 0.31823 Beta virt. eigenvalues -- 0.32401 0.32591 0.32807 0.33703 0.33877 Beta virt. eigenvalues -- 0.34199 0.34979 0.35177 0.35613 0.36079 Beta virt. eigenvalues -- 0.36735 0.37158 0.37455 0.37947 0.38378 Beta virt. eigenvalues -- 0.38747 0.39179 0.39289 0.39809 0.40872 Beta virt. eigenvalues -- 0.41012 0.41437 0.41571 0.42005 0.42428 Beta virt. eigenvalues -- 0.42634 0.43104 0.43368 0.44492 0.44626 Beta virt. eigenvalues -- 0.45071 0.45781 0.46103 0.46759 0.47271 Beta virt. eigenvalues -- 0.47714 0.48159 0.48896 0.49368 0.50407 Beta virt. eigenvalues -- 0.50509 0.51310 0.51609 0.51985 0.53435 Beta virt. eigenvalues -- 0.53885 0.54181 0.54729 0.55140 0.55400 Beta virt. eigenvalues -- 0.56072 0.56626 0.56715 0.57004 0.58265 Beta virt. eigenvalues -- 0.58584 0.59706 0.60232 0.61290 0.61706 Beta virt. eigenvalues -- 0.62015 0.62327 0.62777 0.63307 0.64190 Beta virt. eigenvalues -- 0.64942 0.66016 0.66311 0.66587 0.67494 Beta virt. eigenvalues -- 0.68380 0.69206 0.70401 0.71368 0.71771 Beta virt. eigenvalues -- 0.72006 0.73576 0.74589 0.74786 0.75591 Beta virt. eigenvalues -- 0.75895 0.76755 0.77829 0.78620 0.79185 Beta virt. eigenvalues -- 0.79682 0.80083 0.80857 0.81015 0.82032 Beta virt. eigenvalues -- 0.82688 0.82936 0.83771 0.84096 0.84575 Beta virt. eigenvalues -- 0.85269 0.85926 0.86812 0.87384 0.87476 Beta virt. eigenvalues -- 0.88400 0.88779 0.89365 0.89857 0.91150 Beta virt. eigenvalues -- 0.91316 0.92969 0.93329 0.94134 0.94420 Beta virt. eigenvalues -- 0.95467 0.95635 0.96524 0.97333 0.98044 Beta virt. eigenvalues -- 0.98538 0.99294 0.99691 1.00021 1.01254 Beta virt. eigenvalues -- 1.01408 1.02332 1.03182 1.03959 1.04920 Beta virt. eigenvalues -- 1.05562 1.05878 1.07247 1.07765 1.09127 Beta virt. eigenvalues -- 1.09385 1.09537 1.10792 1.11043 1.12187 Beta virt. eigenvalues -- 1.12502 1.13076 1.13847 1.15072 1.15341 Beta virt. eigenvalues -- 1.15891 1.16214 1.17670 1.18085 1.18495 Beta virt. eigenvalues -- 1.19875 1.19984 1.20677 1.22218 1.22391 Beta virt. eigenvalues -- 1.23437 1.24661 1.25132 1.25602 1.26375 Beta virt. eigenvalues -- 1.26634 1.27660 1.28472 1.29396 1.30196 Beta virt. eigenvalues -- 1.31253 1.31837 1.32425 1.33881 1.34388 Beta virt. eigenvalues -- 1.35392 1.36632 1.37185 1.38510 1.38934 Beta virt. eigenvalues -- 1.39312 1.40142 1.41890 1.42523 1.43140 Beta virt. eigenvalues -- 1.43804 1.44989 1.45751 1.46581 1.46860 Beta virt. eigenvalues -- 1.47432 1.47836 1.48597 1.48864 1.50002 Beta virt. eigenvalues -- 1.51517 1.52256 1.53452 1.54396 1.55417 Beta virt. eigenvalues -- 1.55889 1.56382 1.57497 1.57805 1.58968 Beta virt. eigenvalues -- 1.59330 1.59599 1.60551 1.60623 1.61700 Beta virt. eigenvalues -- 1.61895 1.63291 1.63365 1.64096 1.64446 Beta virt. eigenvalues -- 1.65799 1.66206 1.66968 1.67794 1.68703 Beta virt. eigenvalues -- 1.68936 1.69308 1.70475 1.71483 1.71731 Beta virt. eigenvalues -- 1.72376 1.73768 1.74459 1.75223 1.75910 Beta virt. eigenvalues -- 1.77600 1.78460 1.78626 1.79486 1.80137 Beta virt. eigenvalues -- 1.81421 1.82533 1.83980 1.84462 1.85326 Beta virt. eigenvalues -- 1.86301 1.87007 1.87414 1.88654 1.89793 Beta virt. eigenvalues -- 1.91227 1.92059 1.93090 1.93698 1.93878 Beta virt. eigenvalues -- 1.95710 1.96095 1.97241 1.97762 1.99595 Beta virt. eigenvalues -- 2.00567 2.01034 2.02253 2.03719 2.04512 Beta virt. eigenvalues -- 2.05177 2.06167 2.07012 2.08989 2.09906 Beta virt. eigenvalues -- 2.10726 2.11572 2.12350 2.12731 2.14277 Beta virt. eigenvalues -- 2.15307 2.16282 2.16419 2.17889 2.19048 Beta virt. eigenvalues -- 2.20584 2.21153 2.22886 2.23955 2.24573 Beta virt. eigenvalues -- 2.24980 2.26521 2.27672 2.29085 2.30366 Beta virt. eigenvalues -- 2.32243 2.33494 2.35205 2.36217 2.37838 Beta virt. eigenvalues -- 2.38215 2.40420 2.42908 2.43135 2.44321 Beta virt. eigenvalues -- 2.47438 2.48254 2.49963 2.54879 2.56215 Beta virt. eigenvalues -- 2.59439 2.62014 2.64416 2.68699 2.71551 Beta virt. eigenvalues -- 2.74560 2.76400 2.81366 2.84309 2.86768 Beta virt. eigenvalues -- 2.88120 2.91371 2.94023 2.96087 2.99208 Beta virt. eigenvalues -- 3.03246 3.04213 3.07199 3.10690 3.13172 Beta virt. eigenvalues -- 3.14052 3.17269 3.19832 3.21025 3.23942 Beta virt. eigenvalues -- 3.25430 3.27093 3.28967 3.32253 3.33317 Beta virt. eigenvalues -- 3.35590 3.36170 3.37604 3.38541 3.39089 Beta virt. eigenvalues -- 3.40218 3.41815 3.42560 3.44204 3.45006 Beta virt. eigenvalues -- 3.46766 3.48061 3.48583 3.50049 3.50907 Beta virt. eigenvalues -- 3.52539 3.52666 3.53211 3.54073 3.55794 Beta virt. eigenvalues -- 3.57768 3.58015 3.58657 3.59324 3.60068 Beta virt. eigenvalues -- 3.62185 3.63061 3.64730 3.65753 3.66847 Beta virt. eigenvalues -- 3.67045 3.68148 3.69485 3.69789 3.71674 Beta virt. eigenvalues -- 3.73966 3.74794 3.75612 3.76629 3.78435 Beta virt. eigenvalues -- 3.79690 3.80250 3.82064 3.82494 3.83600 Beta virt. eigenvalues -- 3.85909 3.86340 3.86846 3.88281 3.89351 Beta virt. eigenvalues -- 3.90492 3.91975 3.93463 3.93660 3.95130 Beta virt. eigenvalues -- 3.96112 3.97803 3.98709 3.99480 4.00966 Beta virt. eigenvalues -- 4.02277 4.03639 4.04179 4.04897 4.06558 Beta virt. eigenvalues -- 4.07141 4.07976 4.08413 4.09889 4.12517 Beta virt. eigenvalues -- 4.12776 4.15224 4.15623 4.16374 4.19053 Beta virt. eigenvalues -- 4.20738 4.21565 4.23437 4.25752 4.26425 Beta virt. eigenvalues -- 4.26937 4.29211 4.31713 4.33292 4.33844 Beta virt. eigenvalues -- 4.35335 4.36301 4.39324 4.41442 4.42322 Beta virt. eigenvalues -- 4.43001 4.44303 4.46600 4.47205 4.48208 Beta virt. eigenvalues -- 4.50157 4.53036 4.53266 4.54791 4.56924 Beta virt. eigenvalues -- 4.58443 4.60429 4.61432 4.62337 4.63406 Beta virt. eigenvalues -- 4.64457 4.66697 4.67512 4.68180 4.68683 Beta virt. eigenvalues -- 4.69816 4.72242 4.73994 4.75033 4.76899 Beta virt. eigenvalues -- 4.79565 4.79762 4.82282 4.84961 4.86468 Beta virt. eigenvalues -- 4.88495 4.89398 4.91765 4.93038 4.94083 Beta virt. eigenvalues -- 4.95198 4.97468 4.99588 5.00342 5.01037 Beta virt. eigenvalues -- 5.02922 5.03497 5.04302 5.05928 5.06596 Beta virt. eigenvalues -- 5.08174 5.09381 5.11674 5.13193 5.16033 Beta virt. eigenvalues -- 5.16637 5.17411 5.18500 5.20436 5.23215 Beta virt. eigenvalues -- 5.24454 5.25244 5.26438 5.28076 5.30499 Beta virt. eigenvalues -- 5.31790 5.33424 5.35688 5.38435 5.39341 Beta virt. eigenvalues -- 5.41832 5.42345 5.44013 5.45578 5.49635 Beta virt. eigenvalues -- 5.50219 5.50494 5.52857 5.55395 5.57239 Beta virt. eigenvalues -- 5.57473 5.59391 5.61411 5.64088 5.68126 Beta virt. eigenvalues -- 5.71118 5.78495 5.80720 5.83206 5.83878 Beta virt. eigenvalues -- 5.85312 5.90177 5.91063 5.94680 5.96256 Beta virt. eigenvalues -- 5.98148 5.98355 6.02204 6.03647 6.07657 Beta virt. eigenvalues -- 6.12799 6.14114 6.18111 6.25756 6.35749 Beta virt. eigenvalues -- 6.41281 6.49501 6.55713 6.56823 6.57482 Beta virt. eigenvalues -- 6.62589 6.63909 6.69677 6.75214 6.76495 Beta virt. eigenvalues -- 6.79420 6.85475 6.87979 6.97877 7.16470 Beta virt. eigenvalues -- 7.25468 7.27426 7.55684 7.58880 7.77388 Beta virt. eigenvalues -- 8.07065 15.57526 17.01057 17.78568 17.95711 Beta virt. eigenvalues -- 18.58727 19.21748 19.45026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.638610 0.379129 0.365582 0.490914 -0.217203 -0.083275 2 H 0.379129 0.356608 -0.029016 0.017689 0.040564 0.009666 3 H 0.365582 -0.029016 0.409262 -0.027553 -0.105298 -0.064922 4 H 0.490914 0.017689 -0.027553 0.366876 -0.037276 0.012431 5 C -0.217203 0.040564 -0.105298 -0.037276 5.555366 -0.113806 6 C -0.083275 0.009666 -0.064922 0.012431 -0.113806 6.148964 7 H 0.031816 0.001616 0.001807 0.002632 0.041116 0.443418 8 H -0.032927 0.002775 -0.013282 0.000913 0.048173 0.262081 9 C -0.027101 -0.005848 0.007959 -0.005125 0.165474 -0.080534 10 H -0.024142 -0.000890 -0.003835 0.002846 -0.029047 0.100238 11 H -0.001739 0.000194 -0.000415 0.001337 -0.004941 -0.116999 12 C -0.023784 0.000089 -0.005581 0.001355 -0.010957 0.111955 13 H 0.001161 -0.000568 0.000273 0.000039 -0.004053 0.018927 14 H -0.004401 -0.000482 -0.001270 -0.000646 0.000561 0.007477 15 H -0.008889 0.000795 -0.003197 -0.000402 0.017098 -0.032123 16 C -0.115261 -0.025768 0.013336 -0.040955 -0.615871 -0.005672 17 H -0.006898 -0.000248 0.002429 -0.004791 -0.097878 -0.037802 18 H 0.000988 -0.003825 0.002661 -0.002217 -0.022637 -0.009790 19 H -0.035660 -0.002908 -0.000106 -0.009962 -0.046944 -0.001526 20 O 0.139548 -0.004501 0.047481 -0.009727 -0.612201 0.053150 7 8 9 10 11 12 1 C 0.031816 -0.032927 -0.027101 -0.024142 -0.001739 -0.023784 2 H 0.001616 0.002775 -0.005848 -0.000890 0.000194 0.000089 3 H 0.001807 -0.013282 0.007959 -0.003835 -0.000415 -0.005581 4 H 0.002632 0.000913 -0.005125 0.002846 0.001337 0.001355 5 C 0.041116 0.048173 0.165474 -0.029047 -0.004941 -0.010957 6 C 0.443418 0.262081 -0.080534 0.100238 -0.116999 0.111955 7 H 0.480798 -0.037231 -0.083028 0.000297 -0.005896 0.018063 8 H -0.037231 0.382370 0.049278 -0.009300 0.000963 -0.016038 9 C -0.083028 0.049278 6.234172 0.159137 0.281184 -0.100327 10 H 0.000297 -0.009300 0.159137 0.415490 -0.034106 0.013388 11 H -0.005896 0.000963 0.281184 -0.034106 0.673119 -0.122401 12 C 0.018063 -0.016038 -0.100327 0.013388 -0.122401 5.896875 13 H 0.003108 -0.008969 -0.024452 0.002770 -0.017500 0.461585 14 H -0.002697 0.002496 0.004359 -0.008339 -0.029996 0.482304 15 H 0.003915 0.001131 0.000380 -0.000740 0.015695 0.245918 16 C -0.066816 0.029086 -0.007829 -0.020612 -0.000915 -0.009931 17 H -0.021959 0.005958 0.007026 -0.006222 -0.002699 -0.002634 18 H -0.001702 -0.001876 0.004006 0.001517 -0.001235 -0.000407 19 H -0.000603 0.001492 0.001925 -0.002817 0.000024 -0.000375 20 O -0.020748 0.004845 -0.164127 0.098962 -0.023624 0.017364 13 14 15 16 17 18 1 C 0.001161 -0.004401 -0.008889 -0.115261 -0.006898 0.000988 2 H -0.000568 -0.000482 0.000795 -0.025768 -0.000248 -0.003825 3 H 0.000273 -0.001270 -0.003197 0.013336 0.002429 0.002661 4 H 0.000039 -0.000646 -0.000402 -0.040955 -0.004791 -0.002217 5 C -0.004053 0.000561 0.017098 -0.615871 -0.097878 -0.022637 6 C 0.018927 0.007477 -0.032123 -0.005672 -0.037802 -0.009790 7 H 0.003108 -0.002697 0.003915 -0.066816 -0.021959 -0.001702 8 H -0.008969 0.002496 0.001131 0.029086 0.005958 -0.001876 9 C -0.024452 0.004359 0.000380 -0.007829 0.007026 0.004006 10 H 0.002770 -0.008339 -0.000740 -0.020612 -0.006222 0.001517 11 H -0.017500 -0.029996 0.015695 -0.000915 -0.002699 -0.001235 12 C 0.461585 0.482304 0.245918 -0.009931 -0.002634 -0.000407 13 H 0.370194 0.022311 -0.014122 -0.001280 -0.000236 0.000087 14 H 0.022311 0.397647 -0.043145 0.002864 0.000312 0.000134 15 H -0.014122 -0.043145 0.388255 -0.001862 -0.000395 -0.000442 16 C -0.001280 0.002864 -0.001862 6.945966 0.474435 0.379137 17 H -0.000236 0.000312 -0.000395 0.474435 0.368526 -0.005483 18 H 0.000087 0.000134 -0.000442 0.379137 -0.005483 0.360522 19 H -0.000131 0.000141 0.000279 0.467387 0.016344 0.003714 20 O 0.001234 -0.006243 0.008050 0.032039 0.035425 -0.002284 19 20 1 C -0.035660 0.139548 2 H -0.002908 -0.004501 3 H -0.000106 0.047481 4 H -0.009962 -0.009727 5 C -0.046944 -0.612201 6 C -0.001526 0.053150 7 H -0.000603 -0.020748 8 H 0.001492 0.004845 9 C 0.001925 -0.164127 10 H -0.002817 0.098962 11 H 0.000024 -0.023624 12 C -0.000375 0.017364 13 H -0.000131 0.001234 14 H 0.000141 -0.006243 15 H 0.000279 0.008050 16 C 0.467387 0.032039 17 H 0.016344 0.035425 18 H 0.003714 -0.002284 19 H 0.345475 0.003242 20 O 0.003242 9.371789 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.003543 -0.003508 -0.003455 0.004361 0.000515 -0.002325 2 H -0.003508 0.003475 -0.001252 -0.001153 0.001635 0.000838 3 H -0.003455 -0.001252 0.000879 0.001482 0.003035 -0.002938 4 H 0.004361 -0.001153 0.001482 0.000613 -0.005111 0.000897 5 C 0.000515 0.001635 0.003035 -0.005111 0.036112 -0.059810 6 C -0.002325 0.000838 -0.002938 0.000897 -0.059810 0.074588 7 H -0.002647 0.000028 -0.000563 0.000118 -0.010095 0.008067 8 H 0.001799 -0.000043 0.001019 -0.000314 0.017835 -0.018029 9 C -0.003508 -0.000099 0.003221 -0.000337 0.101780 -0.093054 10 H 0.003517 -0.000035 -0.000783 0.000552 -0.026019 0.024813 11 H 0.000600 0.000047 0.000252 -0.000054 -0.016369 0.015936 12 C -0.000089 -0.000092 -0.000731 0.000083 -0.009455 0.014742 13 H -0.000215 -0.000041 -0.000137 0.000027 -0.001139 0.001107 14 H 0.000006 -0.000010 0.000083 -0.000014 0.001968 -0.001668 15 H -0.000456 0.000191 -0.000600 -0.000121 -0.003160 0.004399 16 C 0.014218 -0.000260 0.001937 -0.000787 0.002313 -0.005145 17 H -0.000106 -0.000128 0.000514 -0.000446 0.000921 -0.009656 18 H 0.001693 -0.000208 -0.000563 0.000799 0.000182 0.007490 19 H -0.000528 0.000151 0.000508 -0.000747 -0.000544 -0.003409 20 O -0.014611 -0.000012 -0.002623 0.001085 -0.066233 0.041238 7 8 9 10 11 12 1 C -0.002647 0.001799 -0.003508 0.003517 0.000600 -0.000089 2 H 0.000028 -0.000043 -0.000099 -0.000035 0.000047 -0.000092 3 H -0.000563 0.001019 0.003221 -0.000783 0.000252 -0.000731 4 H 0.000118 -0.000314 -0.000337 0.000552 -0.000054 0.000083 5 C -0.010095 0.017835 0.101780 -0.026019 -0.016369 -0.009455 6 C 0.008067 -0.018029 -0.093054 0.024813 0.015936 0.014742 7 H 0.000819 -0.000035 -0.002082 0.000480 0.001538 -0.000633 8 H -0.000035 0.004071 0.007456 -0.000005 -0.003260 -0.000269 9 C -0.002082 0.007456 0.693629 -0.073383 0.026268 -0.032455 10 H 0.000480 -0.000005 -0.073383 -0.110370 0.014096 0.007304 11 H 0.001538 -0.003260 0.026268 0.014096 -0.032259 0.004718 12 C -0.000633 -0.000269 -0.032455 0.007304 0.004718 -0.002735 13 H -0.000157 0.000670 -0.004414 -0.000763 0.002485 0.009929 14 H 0.000015 0.000013 -0.000709 0.001242 -0.001889 0.001892 15 H 0.000062 -0.000989 -0.004764 0.001993 0.000429 0.000201 16 C 0.004549 -0.004418 -0.005492 0.003235 -0.000971 0.000844 17 H 0.000358 0.000435 0.004603 -0.000677 -0.000372 -0.000557 18 H 0.000046 -0.001117 -0.004245 0.000998 0.000041 0.000698 19 H -0.000048 0.000239 0.002404 -0.000511 0.000029 -0.000315 20 O 0.003410 -0.004823 -0.128203 0.006868 0.007677 0.007521 13 14 15 16 17 18 1 C -0.000215 0.000006 -0.000456 0.014218 -0.000106 0.001693 2 H -0.000041 -0.000010 0.000191 -0.000260 -0.000128 -0.000208 3 H -0.000137 0.000083 -0.000600 0.001937 0.000514 -0.000563 4 H 0.000027 -0.000014 -0.000121 -0.000787 -0.000446 0.000799 5 C -0.001139 0.001968 -0.003160 0.002313 0.000921 0.000182 6 C 0.001107 -0.001668 0.004399 -0.005145 -0.009656 0.007490 7 H -0.000157 0.000015 0.000062 0.004549 0.000358 0.000046 8 H 0.000670 0.000013 -0.000989 -0.004418 0.000435 -0.001117 9 C -0.004414 -0.000709 -0.004764 -0.005492 0.004603 -0.004245 10 H -0.000763 0.001242 0.001993 0.003235 -0.000677 0.000998 11 H 0.002485 -0.001889 0.000429 -0.000971 -0.000372 0.000041 12 C 0.009929 0.001892 0.000201 0.000844 -0.000557 0.000698 13 H 0.011387 0.000753 0.000203 0.000165 -0.000039 0.000055 14 H 0.000753 0.002592 -0.000780 0.000000 0.000003 0.000004 15 H 0.000203 -0.000780 0.006670 0.000161 -0.000017 0.000048 16 C 0.000165 0.000000 0.000161 0.013707 0.000930 -0.000239 17 H -0.000039 0.000003 -0.000017 0.000930 0.006508 -0.004740 18 H 0.000055 0.000004 0.000048 -0.000239 -0.004740 0.005796 19 H -0.000016 -0.000001 -0.000026 0.000088 0.002746 -0.002518 20 O 0.000768 -0.001284 0.003286 -0.011680 0.001246 -0.003742 19 20 1 C -0.000528 -0.014611 2 H 0.000151 -0.000012 3 H 0.000508 -0.002623 4 H -0.000747 0.001085 5 C -0.000544 -0.066233 6 C -0.003409 0.041238 7 H -0.000048 0.003410 8 H 0.000239 -0.004823 9 C 0.002404 -0.128203 10 H -0.000511 0.006868 11 H 0.000029 0.007677 12 C -0.000315 0.007521 13 H -0.000016 0.000768 14 H -0.000001 -0.001284 15 H -0.000026 0.003286 16 C 0.000088 -0.011680 17 H 0.002746 0.001246 18 H -0.002518 -0.003742 19 H 0.001794 0.004468 20 O 0.004468 0.787066 Mulliken charges and spin densities: 1 2 1 C -1.466468 -0.008283 2 H 0.264929 -0.000475 3 H 0.403685 -0.000715 4 H 0.241621 0.000932 5 C 2.049759 -0.031642 6 C -0.621858 -0.001917 7 H 0.212094 0.003230 8 H 0.328060 0.000233 9 C -0.416527 0.486618 10 H 0.345403 -0.147447 11 H 0.389950 0.018943 12 C -0.956462 0.000600 13 H 0.189623 0.020630 14 H 0.176612 0.002216 15 H 0.423799 0.006730 16 C -1.431479 0.013154 17 H 0.276789 0.001526 18 H 0.299132 0.000478 19 H 0.261011 0.003764 20 O -0.969674 0.631424 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.556233 -0.008542 5 C 2.049759 -0.031642 6 C -0.081703 0.001546 9 C 0.318826 0.358114 12 C -0.166428 0.030177 16 C -0.594548 0.018922 20 O -0.969674 0.631424 APT charges: 1 1 C -0.009748 2 H -0.016087 3 H -0.015384 4 H -0.008767 5 C 0.407256 6 C 0.006704 7 H -0.024144 8 H -0.004829 9 C 0.334917 10 H -0.264701 11 H -0.047806 12 C -0.026429 13 H -0.020882 14 H -0.004633 15 H 0.005160 16 C 0.030727 17 H -0.009851 18 H -0.019356 19 H -0.005209 20 O -0.306938 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049986 5 C 0.407256 6 C -0.022269 9 C 0.022410 12 C -0.046784 16 C -0.003689 20 O -0.306938 Electronic spatial extent (au): = 890.3069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0417 Y= 0.0783 Z= -1.9753 Tot= 2.2345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8315 YY= -45.5069 ZZ= -49.1347 XY= 0.9511 XZ= -1.2491 YZ= 0.7319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9929 YY= 0.3174 ZZ= -3.3103 XY= 0.9511 XZ= -1.2491 YZ= 0.7319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6273 YYY= -4.3693 ZZZ= -2.5264 XYY= -0.9992 XXY= -0.7969 XXZ= 3.4651 XZZ= -1.8686 YZZ= 1.2291 YYZ= 1.0575 XYZ= 1.1570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.9123 YYYY= -266.9257 ZZZZ= -193.3862 XXXY= 5.9172 XXXZ= 3.9522 YYYX= 0.0040 YYYZ= 1.7039 ZZZX= -3.0220 ZZZY= -2.2400 XXYY= -172.2434 XXZZ= -152.2364 YYZZ= -77.6146 XXYZ= 0.1301 YYXZ= 0.3213 ZZXY= 2.7195 N-N= 3.338348432481D+02 E-N=-1.392301816566D+03 KE= 3.096804334137D+02 Exact polarizability: 103.579 0.689 75.846 4.173 0.515 73.144 Approx polarizability: 95.353 1.640 80.584 5.213 -0.154 85.232 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00217 -2.43754 -0.86977 -0.81308 2 H(1) -0.00024 -1.07168 -0.38240 -0.35747 3 H(1) -0.00012 -0.54645 -0.19499 -0.18228 4 H(1) 0.00007 0.32001 0.11419 0.10674 5 C(13) -0.00038 -0.43153 -0.15398 -0.14394 6 C(13) -0.00827 -9.30071 -3.31872 -3.10238 7 H(1) 0.00049 2.18009 0.77791 0.72720 8 H(1) 0.00047 2.10399 0.75076 0.70182 9 C(13) 0.07877 88.55624 31.59907 29.53918 10 H(1) -0.01390 -62.14420 -22.17460 -20.72908 11 H(1) -0.00230 -10.30172 -3.67591 -3.43628 12 C(13) -0.00781 -8.78349 -3.13417 -2.92986 13 H(1) 0.01489 66.56321 23.75141 22.20310 14 H(1) 0.00202 9.03269 3.22309 3.01298 15 H(1) 0.00262 11.70005 4.17487 3.90271 16 C(13) 0.01325 14.89706 5.31564 4.96912 17 H(1) -0.00024 -1.06852 -0.38127 -0.35642 18 H(1) 0.00199 8.89461 3.17382 2.96692 19 H(1) 0.00021 0.93919 0.33513 0.31328 20 O(17) 0.05629 -34.12554 -12.17684 -11.38306 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003341 0.003653 -0.000312 2 Atom -0.001214 0.000742 0.000472 3 Atom -0.003940 0.007392 -0.003452 4 Atom -0.001656 0.005697 -0.004041 5 Atom -0.004563 -0.014125 0.018688 6 Atom 0.013798 -0.017054 0.003256 7 Atom -0.000148 -0.003791 0.003938 8 Atom -0.001726 -0.005663 0.007389 9 Atom -0.108568 -0.273462 0.382030 10 Atom 0.108199 -0.106640 -0.001560 11 Atom -0.019445 0.027490 -0.008044 12 Atom 0.007536 -0.007321 -0.000216 13 Atom 0.001771 -0.002865 0.001094 14 Atom 0.008993 -0.004218 -0.004775 15 Atom -0.002684 0.008122 -0.005438 16 Atom 0.011097 -0.010706 -0.000391 17 Atom 0.001828 0.000035 -0.001863 18 Atom 0.000913 -0.003294 0.002381 19 Atom 0.010247 -0.006591 -0.003656 20 Atom 2.188460 -1.187110 -1.001350 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003828 -0.001051 -0.007946 2 Atom 0.002115 -0.001565 -0.003591 3 Atom 0.000779 0.000996 -0.005016 4 Atom 0.005720 -0.001269 -0.003239 5 Atom 0.005650 -0.013003 -0.003737 6 Atom 0.011036 0.007006 0.002027 7 Atom -0.002708 -0.004114 0.007175 8 Atom 0.002202 -0.002369 -0.005013 9 Atom 0.057754 0.344944 0.108929 10 Atom 0.045012 0.120409 0.022131 11 Atom 0.026799 0.010582 -0.006176 12 Atom -0.012887 0.017159 -0.007153 13 Atom -0.004339 0.006131 -0.000732 14 Atom -0.005638 -0.003028 0.001859 15 Atom -0.006049 0.002213 -0.002335 16 Atom -0.009106 -0.017645 0.007428 17 Atom -0.005824 -0.004964 0.004291 18 Atom -0.000021 -0.004053 -0.000593 19 Atom 0.000971 -0.003488 0.000059 20 Atom 0.436012 0.912311 0.114857 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -0.975 -0.348 -0.325 -0.4358 0.6246 0.6480 1 C(13) Bbb -0.0036 -0.477 -0.170 -0.159 0.8638 0.0881 0.4961 Bcc 0.0108 1.452 0.518 0.484 0.2527 0.7760 -0.5779 Baa -0.0031 -1.658 -0.592 -0.553 -0.3309 0.7346 0.5924 2 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 0.8661 -0.0129 0.4997 Bcc 0.0053 2.804 1.001 0.935 0.3747 0.6784 -0.6319 Baa -0.0061 -3.254 -1.161 -1.086 -0.4907 0.3284 0.8071 3 H(1) Bbb -0.0033 -1.743 -0.622 -0.581 0.8709 0.1557 0.4662 Bcc 0.0094 4.998 1.783 1.667 0.0274 0.9316 -0.3624 Baa -0.0053 -2.814 -1.004 -0.939 -0.4859 0.4708 0.7364 4 H(1) Bbb -0.0044 -2.355 -0.840 -0.786 0.7442 -0.2189 0.6310 Bcc 0.0097 5.169 1.844 1.724 0.4582 0.8547 -0.2440 Baa -0.0169 -2.272 -0.811 -0.758 -0.4884 0.8682 -0.0872 5 C(13) Bbb -0.0084 -1.129 -0.403 -0.377 0.7663 0.4746 0.4331 Bcc 0.0253 3.401 1.213 1.134 -0.4174 -0.1447 0.8971 Baa -0.0206 -2.764 -0.986 -0.922 -0.3072 0.9516 0.0094 6 C(13) Bbb 0.0002 0.022 0.008 0.007 -0.3692 -0.1283 0.9205 Bcc 0.0204 2.742 0.978 0.915 0.8771 0.2793 0.3907 Baa -0.0081 -4.313 -1.539 -1.439 0.0334 0.8632 -0.5038 7 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 0.9071 0.1854 0.3779 Bcc 0.0105 5.601 1.999 1.868 -0.4196 0.4696 0.7768 Baa -0.0077 -4.102 -1.464 -1.368 -0.2359 0.9326 0.2730 8 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.9393 0.1469 0.3100 Bcc 0.0099 5.256 1.876 1.753 -0.2490 -0.3296 0.9107 Baa -0.2917 -39.140 -13.966 -13.056 -0.2917 0.9565 -0.0053 9 C(13) Bbb -0.2862 -38.402 -13.703 -12.810 0.8419 0.2542 -0.4760 Bcc 0.5779 77.543 27.669 25.865 0.4540 0.1433 0.8794 Baa -0.1158 -61.771 -22.041 -20.604 -0.2179 0.9751 0.0408 10 H(1) Bbb -0.0781 -41.691 -14.876 -13.907 -0.5109 -0.1495 0.8465 Bcc 0.1939 103.461 36.918 34.511 0.8316 0.1636 0.5308 Baa -0.0368 -19.621 -7.001 -6.545 0.8356 -0.3860 -0.3908 11 H(1) Bbb -0.0029 -1.550 -0.553 -0.517 0.3671 -0.1367 0.9201 Bcc 0.0397 21.171 7.554 7.062 0.4086 0.9123 -0.0275 Baa -0.0160 -2.142 -0.764 -0.715 0.6555 0.6187 -0.4331 12 C(13) Bbb -0.0114 -1.530 -0.546 -0.510 -0.1769 0.6833 0.7084 Bcc 0.0274 3.672 1.310 1.225 0.7342 -0.3877 0.5573 Baa -0.0067 -3.599 -1.284 -1.201 0.6386 0.6310 -0.4405 13 H(1) Bbb -0.0020 -1.078 -0.385 -0.360 -0.2492 0.7111 0.6574 Bcc 0.0088 4.677 1.669 1.560 0.7281 -0.3101 0.6114 Baa -0.0067 -3.570 -1.274 -1.191 0.2097 0.8463 -0.4897 14 H(1) Bbb -0.0051 -2.729 -0.974 -0.910 0.3437 0.4051 0.8472 Bcc 0.0118 6.299 2.248 2.101 0.9154 -0.3460 -0.2059 Baa -0.0068 -3.618 -1.291 -1.207 -0.6061 -0.1229 0.7859 15 H(1) Bbb -0.0046 -2.454 -0.876 -0.819 0.6802 0.4321 0.5922 Bcc 0.0114 6.072 2.167 2.025 -0.4123 0.8934 -0.1783 Baa -0.0146 -1.958 -0.699 -0.653 -0.0282 0.8710 -0.4905 16 C(13) Bbb -0.0129 -1.734 -0.619 -0.578 0.6366 0.3940 0.6630 Bcc 0.0275 3.692 1.317 1.231 0.7707 -0.2936 -0.5655 Baa -0.0054 -2.876 -1.026 -0.959 0.3257 -0.3463 0.8798 17 H(1) Bbb -0.0050 -2.646 -0.944 -0.883 0.6690 0.7419 0.0444 Bcc 0.0103 5.522 1.970 1.842 0.6681 -0.5741 -0.4733 Baa -0.0035 -1.853 -0.661 -0.618 0.2538 0.9289 0.2697 18 H(1) Bbb -0.0023 -1.235 -0.441 -0.412 0.7266 -0.3671 0.5807 Bcc 0.0058 3.088 1.102 1.030 -0.6385 -0.0486 0.7681 Baa -0.0067 -3.562 -1.271 -1.188 -0.0798 0.9906 -0.1113 19 H(1) Bbb -0.0044 -2.372 -0.846 -0.791 0.2212 0.1265 0.9670 Bcc 0.0111 5.934 2.117 1.979 0.9720 0.0525 -0.2292 Baa -1.2444 90.041 32.129 30.034 -0.2822 0.4583 0.8428 20 O(17) Bbb -1.2419 89.866 32.066 29.976 0.0142 0.8804 -0.4740 Bcc 2.4863 -179.907 -64.195 -60.010 0.9593 0.1218 0.2549 --------------------------------------------------------------------------------- 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 ----1762.0850 -7.9963 -0.0008 -0.0005 -0.0001 3.4111 Low frequencies --- 10.1186 100.6868 130.2270 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.9302082 4.2547515 3.4493754 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 -- -1762.0847 100.6829 130.2168 Red. masses -- 1.0798 2.7078 1.9746 Frc consts -- 1.9753 0.0162 0.0197 IR Inten -- 1027.5617 0.9555 0.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.03 -0.04 -0.06 0.00 -0.06 2 1 0.00 0.00 0.00 0.31 -0.03 -0.02 -0.01 -0.04 -0.06 3 1 0.00 0.00 0.00 0.18 0.12 -0.17 -0.08 0.00 -0.14 4 1 0.00 -0.01 0.00 0.13 -0.01 0.02 -0.11 0.04 -0.05 5 6 0.00 0.00 0.00 0.01 0.05 -0.01 -0.03 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 0.14 -0.06 0.02 -0.07 -0.04 7 1 -0.01 0.00 0.01 0.01 0.23 -0.27 0.07 -0.08 0.03 8 1 -0.02 0.00 0.00 -0.08 0.30 0.07 0.04 -0.12 -0.08 9 6 -0.02 0.00 -0.05 0.02 -0.08 -0.05 0.00 -0.08 -0.08 10 1 0.92 0.18 0.31 -0.02 -0.09 -0.05 -0.02 -0.24 -0.06 11 1 0.05 -0.01 0.14 0.11 -0.12 -0.16 -0.14 -0.04 -0.25 12 6 0.01 0.00 0.01 -0.07 -0.15 0.10 0.14 0.08 0.14 13 1 0.01 -0.02 0.00 -0.05 -0.04 0.09 0.24 0.48 0.06 14 1 0.00 0.00 0.00 -0.06 -0.33 0.08 0.04 -0.08 0.02 15 1 0.00 0.00 -0.01 -0.13 -0.14 0.27 0.26 0.00 0.53 16 6 0.00 0.00 0.00 -0.05 -0.12 0.06 0.00 0.04 0.06 17 1 0.00 0.00 0.00 -0.19 -0.11 0.09 0.04 0.04 0.10 18 1 0.01 -0.01 0.00 0.01 -0.19 0.06 0.04 0.02 0.07 19 1 -0.01 0.00 0.00 -0.03 -0.19 0.07 -0.05 0.09 0.09 20 8 -0.05 -0.01 0.00 -0.07 0.13 -0.01 -0.07 0.01 -0.02 4 5 6 A A A Frequencies -- 199.6632 221.6712 249.2486 Red. masses -- 1.1531 1.0523 1.3841 Frc consts -- 0.0271 0.0305 0.0507 IR Inten -- 0.2424 0.0212 0.5600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 0.04 0.02 0.03 0.05 2 1 -0.07 0.00 -0.03 0.34 0.01 0.14 -0.40 0.07 -0.07 3 1 0.01 0.01 0.06 -0.07 0.00 -0.29 0.13 0.06 0.51 4 1 0.05 0.00 -0.06 -0.24 0.00 0.28 0.35 -0.04 -0.25 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.03 0.03 6 6 0.01 0.00 -0.04 0.01 -0.01 0.00 0.01 -0.01 0.01 7 1 0.02 0.01 -0.05 0.03 -0.01 0.02 0.08 0.01 0.01 8 1 0.01 0.01 -0.03 0.03 -0.02 -0.01 -0.01 -0.01 0.01 9 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.01 -0.07 -0.02 10 1 -0.02 -0.07 -0.05 -0.01 -0.03 -0.01 -0.01 -0.09 0.00 11 1 -0.03 -0.01 -0.08 -0.01 0.00 -0.04 -0.02 -0.06 -0.07 12 6 0.03 0.01 0.05 0.02 0.01 0.01 0.08 -0.01 -0.04 13 1 -0.38 -0.26 0.30 -0.11 -0.08 0.08 0.07 -0.01 -0.03 14 1 0.35 0.29 0.40 0.11 0.10 0.11 0.07 0.08 -0.03 15 1 0.12 0.01 -0.43 0.05 0.01 -0.14 0.16 -0.04 -0.09 16 6 0.01 0.01 0.06 -0.01 0.00 -0.03 -0.06 -0.02 -0.06 17 1 -0.02 -0.01 -0.06 0.06 0.05 0.35 -0.06 0.00 0.14 18 1 0.13 0.11 0.11 -0.25 -0.34 -0.18 -0.25 -0.22 -0.16 19 1 -0.07 -0.07 0.18 0.12 0.28 -0.34 0.08 0.08 -0.27 20 8 -0.03 0.00 -0.02 -0.02 0.00 0.00 -0.04 0.05 0.03 7 8 9 A A A Frequencies -- 290.8702 351.8515 380.6995 Red. masses -- 1.6363 2.2302 2.0821 Frc consts -- 0.0816 0.1627 0.1778 IR Inten -- 0.2834 0.1134 0.6990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 0.21 -0.02 0.01 0.06 -0.01 -0.09 2 1 -0.33 -0.06 -0.16 0.23 -0.08 0.00 0.12 -0.21 -0.13 3 1 0.00 -0.07 0.19 0.33 0.20 0.07 0.12 0.15 -0.19 4 1 0.15 0.05 -0.28 0.35 -0.19 -0.04 0.11 0.01 -0.15 5 6 0.04 -0.02 -0.01 -0.02 -0.01 0.01 -0.05 0.00 0.02 6 6 0.02 0.05 -0.04 -0.01 -0.10 0.04 -0.11 0.09 0.01 7 1 -0.04 0.04 -0.06 0.02 -0.17 0.26 -0.10 0.21 -0.30 8 1 0.07 0.09 -0.02 0.07 -0.28 -0.11 -0.27 0.32 0.21 9 6 0.00 0.08 -0.04 -0.09 -0.01 -0.03 -0.02 -0.08 0.09 10 1 0.00 0.06 -0.04 -0.08 -0.02 -0.03 0.01 -0.09 0.08 11 1 0.03 0.07 -0.04 -0.12 0.00 -0.05 -0.01 -0.09 0.08 12 6 -0.10 0.01 0.05 -0.10 0.00 0.03 0.09 -0.01 -0.06 13 1 -0.14 0.03 0.07 -0.15 0.04 0.05 0.20 -0.05 -0.11 14 1 -0.05 -0.14 0.07 -0.07 -0.06 0.05 -0.02 0.21 -0.12 15 1 -0.20 0.05 0.12 -0.11 0.00 0.07 0.24 -0.06 -0.15 16 6 0.07 0.00 0.10 0.06 0.15 -0.04 -0.01 0.10 0.05 17 1 0.16 0.05 0.50 0.28 0.13 -0.09 0.12 0.11 0.15 18 1 -0.01 -0.34 0.00 -0.02 0.26 -0.04 -0.02 0.06 0.04 19 1 0.09 0.31 -0.09 0.02 0.27 -0.06 -0.07 0.26 0.03 20 8 0.02 -0.08 -0.03 -0.08 -0.01 -0.01 0.00 -0.12 0.01 10 11 12 A A A Frequencies -- 408.0680 460.8143 586.0833 Red. masses -- 2.3375 2.6460 3.0310 Frc consts -- 0.2293 0.3311 0.6134 IR Inten -- 2.3202 3.0095 3.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.11 0.04 0.18 -0.07 0.01 -0.10 0.00 2 1 0.05 0.35 0.20 0.08 -0.01 -0.11 0.06 -0.14 0.01 3 1 0.07 0.06 0.28 0.07 0.31 -0.18 0.10 0.06 0.03 4 1 0.06 -0.21 0.23 0.08 0.24 -0.13 0.10 -0.25 0.00 5 6 -0.03 0.04 -0.16 -0.03 0.14 0.04 -0.11 -0.04 -0.03 6 6 -0.10 -0.08 -0.05 0.07 -0.02 0.06 0.06 -0.03 -0.11 7 1 -0.07 -0.10 0.03 0.20 -0.10 0.40 0.02 -0.06 -0.04 8 1 -0.22 -0.18 -0.10 0.12 -0.30 -0.15 0.10 -0.04 -0.12 9 6 -0.01 -0.03 0.09 0.01 0.01 -0.02 0.23 0.16 0.05 10 1 0.05 0.07 0.01 0.04 -0.05 0.00 -0.16 0.32 0.04 11 1 -0.01 -0.02 0.23 0.00 0.01 -0.07 0.34 0.14 0.34 12 6 0.02 -0.01 0.00 -0.01 -0.02 0.00 0.09 -0.05 0.03 13 1 0.12 0.00 -0.05 -0.04 -0.03 0.01 0.09 -0.14 0.04 14 1 -0.05 0.05 -0.07 0.01 -0.06 0.01 0.14 -0.27 0.04 15 1 0.07 -0.03 0.01 -0.06 0.00 0.01 -0.16 0.06 0.08 16 6 0.00 -0.01 0.10 -0.15 -0.03 0.04 -0.17 0.08 0.02 17 1 -0.06 0.02 0.35 -0.43 -0.01 0.06 -0.07 0.07 -0.01 18 1 0.23 -0.24 0.14 -0.08 -0.14 0.04 -0.22 0.14 0.01 19 1 -0.15 0.12 0.20 -0.07 -0.21 0.05 -0.19 0.14 0.00 20 8 0.06 0.03 -0.15 0.06 -0.18 -0.03 -0.10 -0.03 -0.01 13 14 15 A A A Frequencies -- 618.3334 766.7640 807.3453 Red. masses -- 5.2078 1.6621 2.0244 Frc consts -- 1.1731 0.5757 0.7774 IR Inten -- 21.1007 2.8193 7.6121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.02 0.01 0.12 0.00 0.00 -0.11 0.01 2 1 -0.12 0.14 -0.05 0.01 0.09 -0.01 -0.03 -0.13 0.00 3 1 -0.11 -0.08 -0.03 0.02 0.17 -0.03 -0.03 -0.17 0.00 4 1 -0.08 0.34 -0.06 0.02 0.14 -0.02 -0.03 -0.06 0.01 5 6 0.12 0.04 -0.01 0.01 -0.01 0.04 0.02 0.02 0.03 6 6 0.05 0.04 0.10 -0.02 -0.10 -0.12 0.11 0.05 0.10 7 1 0.04 0.03 0.12 -0.02 -0.03 -0.33 0.19 0.10 0.03 8 1 -0.06 -0.02 0.08 -0.08 0.07 0.01 0.17 0.11 0.14 9 6 0.05 0.03 0.19 -0.02 -0.03 -0.03 -0.06 -0.07 -0.02 10 1 -0.29 0.13 0.09 -0.16 0.41 -0.07 -0.10 0.35 -0.04 11 1 0.13 0.00 0.25 0.17 -0.07 0.55 0.23 -0.16 0.35 12 6 0.05 -0.02 0.03 -0.03 0.01 -0.02 -0.06 0.00 -0.02 13 1 0.16 -0.13 -0.02 -0.18 0.31 0.05 -0.19 0.39 0.03 14 1 -0.04 0.07 -0.03 0.09 0.03 0.10 0.03 0.20 0.09 15 1 0.04 -0.01 -0.04 0.17 -0.08 0.14 0.32 -0.16 0.11 16 6 0.21 -0.09 -0.05 0.04 -0.02 0.00 -0.08 0.04 0.02 17 1 0.13 -0.10 -0.13 0.03 -0.03 -0.06 -0.12 0.04 0.00 18 1 0.11 -0.08 -0.09 -0.06 0.01 -0.02 -0.14 0.06 0.01 19 1 0.33 -0.19 -0.13 0.13 -0.07 -0.06 -0.04 0.01 0.00 20 8 -0.36 -0.09 -0.19 0.00 -0.03 0.09 0.03 0.02 -0.15 16 17 18 A A A Frequencies -- 877.7880 912.7846 923.2582 Red. masses -- 1.9439 1.7773 2.1935 Frc consts -- 0.8825 0.8725 1.1016 IR Inten -- 1.4803 0.4510 15.8594 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.01 0.09 -0.07 0.04 0.02 0.05 2 1 0.01 0.06 0.00 0.04 0.43 0.04 -0.09 -0.16 -0.04 3 1 0.00 0.00 0.02 0.02 0.04 0.12 -0.06 -0.12 -0.08 4 1 0.01 0.04 0.00 -0.04 -0.14 0.10 -0.03 0.34 -0.06 5 6 0.03 -0.02 0.04 -0.02 -0.08 -0.05 0.02 -0.02 0.15 6 6 0.13 -0.13 -0.07 0.02 -0.06 0.18 -0.13 -0.03 0.00 7 1 0.13 0.03 -0.51 -0.10 0.06 -0.21 -0.21 -0.06 0.03 8 1 0.05 0.25 0.22 0.00 0.27 0.43 -0.16 -0.05 -0.01 9 6 0.01 -0.05 0.09 0.02 0.03 -0.06 -0.02 0.05 -0.06 10 1 0.14 -0.26 0.04 -0.04 0.05 0.03 0.02 0.06 -0.06 11 1 -0.24 0.03 -0.06 -0.08 0.07 -0.08 -0.17 0.12 0.01 12 6 -0.08 0.10 0.04 0.04 0.00 -0.05 0.10 -0.04 -0.02 13 1 0.10 -0.20 -0.04 -0.20 0.07 0.08 0.00 -0.12 0.04 14 1 -0.25 0.12 -0.11 0.24 -0.31 0.09 0.19 -0.30 0.03 15 1 -0.27 0.19 -0.11 -0.13 0.06 0.11 -0.10 0.03 0.04 16 6 -0.06 0.03 0.05 -0.04 -0.03 -0.01 -0.02 -0.02 0.10 17 1 -0.10 0.02 -0.07 0.19 -0.04 0.02 0.17 -0.07 -0.18 18 1 -0.27 0.10 -0.01 0.04 0.06 0.03 -0.48 0.26 0.00 19 1 0.09 -0.05 -0.07 -0.21 0.17 0.05 0.22 -0.02 -0.17 20 8 0.00 0.01 -0.06 0.00 -0.01 -0.01 0.06 0.04 -0.14 19 20 21 A A A Frequencies -- 943.0437 978.0163 1017.7667 Red. masses -- 1.4279 1.7280 1.3319 Frc consts -- 0.7482 0.9739 0.8129 IR Inten -- 2.0557 6.1498 1.7538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.05 -0.09 0.07 -0.01 0.02 0.03 0.10 2 1 0.12 -0.40 0.01 0.14 -0.03 0.03 -0.10 -0.39 -0.06 3 1 0.11 0.41 -0.07 0.13 0.54 0.00 -0.05 0.01 -0.19 4 1 0.14 -0.24 -0.08 0.10 -0.27 -0.02 0.04 0.44 -0.14 5 6 -0.05 0.06 0.03 -0.13 -0.08 0.06 -0.03 -0.02 0.01 6 6 -0.01 -0.05 0.05 0.04 0.05 -0.01 0.02 -0.01 -0.01 7 1 0.02 0.04 -0.16 -0.05 -0.02 0.10 0.17 0.05 -0.04 8 1 -0.13 0.11 0.18 0.37 0.06 -0.07 -0.03 0.00 0.02 9 6 0.01 0.01 -0.02 -0.02 0.02 0.01 0.02 -0.03 0.01 10 1 0.00 0.01 0.00 0.03 -0.01 0.01 0.00 0.01 0.00 11 1 -0.12 0.06 0.04 0.12 -0.04 -0.04 -0.04 0.00 0.09 12 6 0.02 0.02 -0.03 -0.01 -0.03 0.04 -0.01 0.03 -0.01 13 1 -0.10 -0.01 0.04 0.16 -0.05 -0.05 -0.04 -0.01 0.01 14 1 0.13 -0.22 0.04 -0.15 0.20 -0.05 0.01 -0.06 0.00 15 1 -0.15 0.08 0.06 0.17 -0.10 -0.08 -0.11 0.07 0.01 16 6 0.09 0.03 -0.03 0.04 -0.09 0.02 -0.03 -0.06 -0.09 17 1 -0.31 0.06 0.06 0.39 -0.13 -0.10 0.30 -0.05 0.13 18 1 0.20 -0.23 -0.04 -0.09 0.12 0.01 0.33 -0.01 0.05 19 1 0.19 -0.25 0.02 0.01 0.09 -0.05 -0.42 0.27 0.15 20 8 0.00 0.02 -0.04 0.04 0.03 -0.06 0.00 0.02 -0.02 22 23 24 A A A Frequencies -- 1061.6530 1086.7453 1143.2074 Red. masses -- 1.6440 1.4600 1.8557 Frc consts -- 1.0917 1.0159 1.4289 IR Inten -- 2.7974 5.6549 3.4604 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.03 -0.05 0.00 0.01 0.01 2 1 -0.02 0.01 -0.01 0.02 0.17 0.02 -0.01 -0.03 0.00 3 1 -0.01 -0.04 -0.01 0.00 -0.09 0.09 0.00 0.03 -0.03 4 1 -0.01 0.13 -0.02 -0.04 -0.19 0.08 0.02 0.05 -0.03 5 6 0.05 -0.04 0.02 -0.04 0.05 0.01 0.01 -0.03 -0.03 6 6 0.02 -0.04 0.00 0.04 0.07 -0.03 0.06 0.04 -0.09 7 1 -0.29 -0.08 -0.13 0.44 0.15 0.08 -0.05 -0.03 0.00 8 1 0.44 0.20 0.07 0.03 -0.04 -0.11 0.34 0.06 -0.13 9 6 -0.13 0.07 -0.05 -0.11 -0.06 -0.01 -0.09 0.05 0.18 10 1 -0.11 0.20 -0.10 -0.09 0.20 -0.06 0.18 -0.33 0.11 11 1 -0.17 0.10 0.10 -0.35 0.07 0.41 -0.37 0.14 -0.01 12 6 0.07 -0.09 0.08 0.08 0.03 0.02 0.03 -0.07 -0.12 13 1 0.32 -0.26 -0.05 0.07 -0.26 0.04 -0.33 0.26 0.07 14 1 -0.12 0.05 -0.08 0.04 -0.26 -0.06 0.33 -0.20 0.16 15 1 0.14 -0.10 -0.13 -0.27 0.17 -0.03 0.14 -0.14 0.25 16 6 -0.02 0.07 -0.05 0.02 -0.04 0.00 -0.01 0.01 0.01 17 1 -0.29 0.10 0.15 0.15 -0.05 -0.03 -0.04 0.01 -0.01 18 1 0.22 -0.17 -0.01 0.01 0.04 0.01 -0.03 -0.01 -0.01 19 1 -0.12 -0.05 0.12 0.00 0.04 -0.02 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1192.1501 1215.4388 1237.0175 Red. masses -- 1.4990 2.1556 1.4604 Frc consts -- 1.2552 1.8762 1.3167 IR Inten -- 26.1542 8.4440 14.2616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.05 -0.04 -0.06 0.04 0.01 -0.03 2 1 0.01 -0.20 0.00 -0.06 0.20 -0.01 -0.06 0.17 -0.01 3 1 0.01 0.11 -0.08 -0.03 -0.29 0.14 -0.01 -0.10 0.04 4 1 0.07 -0.03 -0.06 -0.14 -0.07 0.15 -0.08 0.08 0.06 5 6 0.05 0.06 -0.11 -0.12 0.12 0.15 -0.09 -0.07 0.09 6 6 0.07 -0.03 0.01 0.01 -0.08 -0.02 -0.01 0.01 -0.04 7 1 0.17 0.06 -0.14 0.31 0.07 -0.15 0.09 0.00 0.04 8 1 -0.39 -0.05 0.09 -0.29 0.03 0.12 0.04 -0.02 -0.07 9 6 -0.06 0.06 0.01 0.02 0.14 -0.01 0.02 -0.05 0.08 10 1 -0.04 0.49 0.05 0.06 -0.32 0.02 -0.03 0.64 0.16 11 1 -0.25 0.12 -0.41 -0.12 0.20 0.02 -0.02 -0.07 -0.59 12 6 0.01 -0.07 0.03 -0.04 -0.09 0.01 0.00 0.02 -0.02 13 1 0.09 -0.02 -0.03 0.08 0.16 -0.07 -0.08 -0.01 0.03 14 1 -0.03 0.09 0.01 -0.02 0.19 0.06 0.04 -0.04 0.02 15 1 0.18 -0.14 -0.02 0.30 -0.23 -0.02 -0.04 0.03 0.07 16 6 -0.02 -0.04 0.04 0.03 -0.03 -0.05 0.03 0.04 -0.03 17 1 0.15 -0.06 -0.10 0.15 -0.02 0.09 -0.12 0.05 0.07 18 1 -0.16 0.14 0.02 0.24 -0.04 0.01 0.12 -0.13 -0.03 19 1 0.01 0.10 -0.08 -0.05 -0.01 0.03 0.03 -0.12 0.07 20 8 0.00 -0.01 0.03 0.01 0.00 -0.03 0.02 0.00 -0.02 28 29 30 A A A Frequencies -- 1249.4851 1297.8910 1336.6580 Red. masses -- 2.2557 1.8408 1.6242 Frc consts -- 2.0749 1.8269 1.7097 IR Inten -- 4.6145 15.8812 23.0555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.06 0.00 -0.04 -0.01 -0.04 -0.01 0.00 2 1 0.24 0.09 0.07 0.01 -0.12 -0.02 0.12 0.06 0.06 3 1 0.09 0.26 0.18 -0.04 -0.17 0.06 0.05 0.15 0.02 4 1 0.04 -0.34 0.02 0.00 -0.17 0.06 0.05 -0.01 -0.08 5 6 0.22 0.00 0.18 0.02 0.24 0.01 0.12 -0.02 0.00 6 6 0.02 0.04 -0.06 -0.05 -0.07 -0.02 -0.18 -0.05 0.01 7 1 -0.28 -0.10 0.03 -0.40 -0.13 -0.12 0.75 0.23 0.01 8 1 -0.41 -0.21 -0.14 0.56 0.20 0.03 0.45 0.13 -0.01 9 6 0.01 -0.03 0.02 0.00 -0.04 0.04 0.05 0.02 0.01 10 1 -0.02 0.06 -0.03 0.02 0.18 0.02 0.04 0.03 0.00 11 1 -0.13 0.02 -0.04 0.16 -0.12 -0.22 -0.05 0.06 -0.10 12 6 0.00 0.00 -0.02 0.02 0.03 -0.01 -0.03 -0.01 0.00 13 1 -0.07 0.04 0.02 -0.05 -0.03 0.03 0.06 0.03 -0.05 14 1 0.02 -0.02 0.01 0.03 -0.04 -0.01 0.04 0.04 0.06 15 1 -0.01 0.00 0.03 -0.10 0.07 0.04 0.07 -0.05 0.01 16 6 -0.07 -0.02 -0.07 -0.02 -0.07 0.00 -0.02 0.00 0.00 17 1 0.04 0.02 0.21 0.27 -0.08 -0.02 -0.03 0.01 0.05 18 1 0.14 0.09 0.03 0.12 0.14 0.08 -0.02 0.06 0.01 19 1 -0.35 0.17 0.14 -0.02 0.14 -0.11 -0.04 0.02 0.01 20 8 -0.02 0.00 -0.03 -0.01 -0.02 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1371.6587 1403.8170 1414.8807 Red. masses -- 1.3712 1.3286 1.2884 Frc consts -- 1.5200 1.5427 1.5197 IR Inten -- 4.9555 14.1033 8.1262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.10 0.01 0.00 -0.04 0.00 2 1 0.01 0.05 0.02 -0.07 0.35 0.11 -0.03 0.13 0.04 3 1 0.03 0.06 0.01 0.15 0.27 -0.09 0.06 0.12 -0.04 4 1 -0.02 0.04 -0.01 -0.08 0.30 -0.12 -0.04 0.12 -0.04 5 6 0.02 0.00 0.01 -0.03 0.05 0.00 0.00 0.01 0.00 6 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 7 1 0.20 0.06 -0.13 -0.10 -0.03 -0.01 -0.14 -0.04 0.04 8 1 -0.14 -0.07 -0.01 0.04 0.02 0.01 0.01 0.00 0.00 9 6 -0.14 0.07 0.04 0.02 -0.01 0.00 0.05 -0.03 -0.01 10 1 0.01 -0.17 -0.03 0.00 0.02 0.01 -0.01 0.04 0.00 11 1 0.72 -0.29 -0.16 -0.07 0.03 0.02 -0.20 0.07 0.07 12 6 0.03 0.05 -0.01 -0.02 0.01 0.00 -0.10 0.08 -0.02 13 1 0.06 -0.30 0.00 0.03 -0.06 -0.02 0.30 -0.37 -0.19 14 1 0.13 -0.28 0.03 0.02 -0.04 0.03 0.26 -0.28 0.25 15 1 0.12 -0.01 0.09 0.08 -0.03 0.02 0.42 -0.17 0.13 16 6 0.00 0.00 -0.01 0.10 -0.06 -0.02 -0.05 0.02 0.02 17 1 -0.01 0.00 0.03 -0.40 0.00 0.15 0.20 -0.01 -0.09 18 1 -0.01 0.02 0.00 -0.36 0.30 -0.09 0.20 -0.13 0.06 19 1 -0.03 0.00 0.02 -0.27 0.26 0.18 0.15 -0.09 -0.13 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1420.5981 1478.4388 1486.5670 Red. masses -- 1.2484 1.0503 1.0468 Frc consts -- 1.4844 1.3526 1.3630 IR Inten -- 9.8442 0.1947 5.3831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.01 0.03 0.01 0.03 0.00 0.00 0.00 2 1 0.02 0.43 0.17 -0.44 0.11 -0.10 -0.02 0.03 0.00 3 1 0.17 0.33 -0.09 -0.03 0.10 -0.42 0.01 0.03 -0.02 4 1 -0.03 0.37 -0.21 0.05 -0.25 0.13 -0.01 0.02 0.00 5 6 0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 6 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.02 7 1 -0.02 -0.03 0.03 0.01 0.04 -0.06 -0.04 0.08 -0.22 8 1 -0.04 0.04 0.04 0.01 -0.06 -0.05 0.04 -0.20 -0.14 9 6 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 10 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.03 11 1 0.06 -0.02 -0.02 -0.02 0.02 0.02 0.05 -0.04 -0.03 12 6 0.05 -0.03 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.03 13 1 -0.18 0.16 0.11 -0.09 -0.13 0.05 0.35 0.45 -0.21 14 1 -0.15 0.12 -0.15 -0.06 0.10 -0.06 0.25 -0.18 0.24 15 1 -0.18 0.07 -0.06 0.02 -0.02 0.16 -0.20 0.11 -0.47 16 6 -0.07 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 17 1 0.26 -0.01 -0.10 -0.04 0.04 0.38 -0.07 0.01 0.10 18 1 0.27 -0.15 0.08 0.16 0.40 0.13 0.12 0.16 0.07 19 1 0.19 -0.13 -0.17 0.19 -0.12 -0.18 0.10 0.02 -0.13 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1487.8522 1497.2004 1498.6839 Red. masses -- 1.0513 1.0642 1.0537 Frc consts -- 1.3712 1.4055 1.3944 IR Inten -- 1.3514 2.8947 7.6974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.02 0.01 -0.01 0.01 0.00 0.02 2 1 0.15 0.20 0.13 0.25 -0.07 0.06 -0.19 0.10 -0.02 3 1 -0.17 -0.20 -0.24 -0.04 -0.12 0.17 -0.04 0.02 -0.26 4 1 0.35 -0.09 -0.30 0.05 0.10 -0.11 0.08 -0.15 0.01 5 6 -0.01 0.01 0.00 -0.02 -0.01 -0.02 0.01 0.03 0.00 6 6 0.01 -0.01 -0.02 0.01 -0.01 -0.04 -0.01 0.00 0.01 7 1 -0.02 -0.07 0.15 0.03 -0.14 0.36 -0.02 0.04 -0.10 8 1 -0.06 0.13 0.10 -0.09 0.30 0.22 0.06 -0.07 -0.06 9 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 10 1 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.02 11 1 0.05 -0.03 0.00 -0.01 0.00 0.00 -0.03 0.02 -0.01 12 6 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.02 0.03 13 1 0.22 -0.01 -0.13 -0.09 0.08 0.06 -0.14 0.14 0.08 14 1 0.21 0.23 0.22 -0.11 -0.30 -0.13 -0.15 -0.37 -0.18 15 1 -0.22 0.07 0.16 0.20 -0.05 -0.26 0.23 -0.05 -0.35 16 6 0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.01 0.03 -0.01 17 1 0.19 0.02 0.18 -0.04 0.04 0.35 0.29 0.01 0.03 18 1 -0.18 0.00 -0.08 0.06 0.35 0.08 -0.27 -0.21 -0.14 19 1 -0.05 -0.26 0.20 0.15 -0.13 -0.11 -0.14 -0.26 0.31 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 -- 1503.7771 1515.0097 1785.5907 Red. masses -- 1.0766 1.0573 1.0518 Frc consts -- 1.4343 1.4298 1.9758 IR Inten -- 4.3747 7.9137 49.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 2 1 -0.38 -0.07 -0.15 0.03 -0.20 -0.06 0.00 -0.01 0.00 3 1 0.12 0.24 -0.08 0.17 0.16 0.35 0.00 0.01 0.00 4 1 -0.23 -0.09 0.30 -0.31 0.21 0.18 0.00 0.00 0.00 5 6 0.04 0.00 0.00 0.00 0.01 -0.04 0.02 0.01 -0.01 6 6 0.00 -0.02 -0.06 0.00 0.01 0.02 0.00 0.00 -0.02 7 1 0.06 -0.16 0.43 -0.04 0.05 -0.13 0.01 -0.01 0.00 8 1 -0.10 0.37 0.26 0.05 -0.10 -0.07 0.02 0.01 -0.02 9 6 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 10 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.33 -0.10 0.93 11 1 0.06 -0.04 -0.02 -0.02 0.01 0.02 0.01 -0.01 0.05 12 6 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.16 0.13 -0.10 0.04 -0.05 -0.02 0.01 -0.03 0.00 14 1 0.13 0.01 0.13 0.04 0.14 0.06 0.00 0.02 0.00 15 1 -0.14 0.06 -0.09 -0.09 0.02 0.13 -0.01 0.00 0.01 16 6 0.00 0.01 0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 17 1 0.04 -0.01 -0.11 0.29 0.04 0.37 0.00 0.00 0.00 18 1 -0.06 -0.13 -0.04 -0.20 0.13 -0.06 0.00 0.00 0.00 19 1 -0.08 0.03 0.07 0.03 -0.43 0.19 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 3030.1649 3044.7094 3048.8330 Red. masses -- 1.0444 1.0352 1.0370 Frc consts -- 5.6498 5.6544 5.6794 IR Inten -- 16.5497 21.2085 18.0980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.04 -0.01 2 1 0.01 0.01 -0.03 0.12 0.10 -0.37 -0.15 -0.13 0.49 3 1 -0.03 0.02 0.01 -0.25 0.11 0.05 0.35 -0.16 -0.08 4 1 0.02 0.01 0.02 0.21 0.11 0.21 -0.29 -0.15 -0.29 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.04 -0.12 -0.04 8 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.03 0.10 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.04 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.40 0.06 0.74 -0.02 0.00 -0.03 0.02 0.00 0.04 14 1 0.25 0.05 -0.29 -0.01 0.00 0.01 0.01 0.00 -0.01 15 1 -0.15 -0.33 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.01 -0.01 17 1 0.00 0.00 0.00 0.03 0.42 -0.06 0.02 0.30 -0.04 18 1 0.00 0.00 0.00 -0.15 -0.10 0.50 -0.10 -0.07 0.34 19 1 0.00 0.00 0.00 -0.30 -0.17 -0.29 -0.21 -0.12 -0.20 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.8753 3102.5414 3105.6593 Red. masses -- 1.0598 1.0916 1.0978 Frc consts -- 5.8500 6.1906 6.2386 IR Inten -- 28.9364 12.7593 5.5481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 2 1 -0.03 -0.03 0.10 -0.01 -0.01 0.03 -0.02 -0.02 0.07 3 1 0.08 -0.04 -0.02 -0.05 0.03 0.01 -0.03 0.02 0.01 4 1 -0.07 -0.04 -0.07 -0.04 -0.02 -0.04 0.03 0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.07 -0.01 0.04 -0.01 0.02 -0.06 0.01 7 1 -0.16 0.52 0.17 0.08 -0.28 -0.10 -0.15 0.50 0.18 8 1 0.15 -0.46 0.61 0.05 -0.15 0.21 -0.08 0.25 -0.35 9 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.07 0.00 0.15 0.36 -0.02 -0.15 -0.37 0.02 12 6 0.00 0.00 0.00 0.01 0.04 0.06 0.00 0.02 0.05 13 1 0.02 0.00 0.03 -0.19 -0.02 -0.35 -0.15 -0.02 -0.26 14 1 0.02 0.00 -0.02 0.32 0.06 -0.33 0.28 0.05 -0.30 15 1 0.00 0.01 0.00 -0.21 -0.49 -0.03 -0.10 -0.23 -0.01 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.07 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 18 1 -0.02 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.05 -0.03 -0.05 0.02 0.01 0.02 -0.04 -0.02 -0.03 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 -- 3118.0862 3120.0173 3125.4326 Red. masses -- 1.0950 1.1000 1.1012 Frc consts -- 6.2726 6.3087 6.3379 IR Inten -- 18.6287 1.7023 39.3724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.07 2 1 -0.08 -0.07 0.26 -0.11 -0.09 0.33 -0.16 -0.14 0.50 3 1 -0.09 0.04 0.01 -0.11 0.05 0.01 -0.20 0.09 0.03 4 1 0.17 0.09 0.16 0.24 0.13 0.23 0.32 0.17 0.30 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 7 1 -0.11 0.34 0.13 0.08 -0.25 -0.09 0.02 -0.06 -0.02 8 1 -0.04 0.11 -0.16 0.03 -0.10 0.14 0.01 -0.03 0.05 9 6 -0.02 -0.05 0.00 0.01 0.03 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.24 0.60 -0.04 -0.13 -0.31 0.02 -0.03 -0.08 0.01 12 6 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.04 0.01 0.06 -0.01 0.00 -0.01 0.00 0.00 0.01 14 1 -0.21 -0.04 0.22 0.08 0.01 -0.09 -0.01 0.00 0.01 15 1 -0.07 -0.17 -0.02 0.05 0.10 0.01 0.01 0.02 0.00 16 6 0.01 0.00 0.03 0.01 -0.01 0.06 -0.01 0.01 -0.06 17 1 0.00 0.02 0.00 0.02 0.19 -0.01 -0.01 -0.13 0.01 18 1 0.06 0.04 -0.19 0.16 0.10 -0.47 -0.15 -0.09 0.44 19 1 -0.16 -0.09 -0.15 -0.29 -0.16 -0.26 0.29 0.16 0.26 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 -- 3132.5422 3135.1933 3142.5864 Red. masses -- 1.1027 1.1021 1.1000 Frc consts -- 6.3754 6.3829 6.4004 IR Inten -- 18.7510 53.6922 17.8290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 -0.05 0.01 0.00 -0.04 0.01 0.00 2 1 0.02 0.03 -0.10 0.01 0.02 -0.08 0.02 0.02 -0.09 3 1 0.50 -0.24 -0.11 0.39 -0.18 -0.08 0.38 -0.18 -0.08 4 1 0.24 0.13 0.25 0.19 0.11 0.20 0.15 0.08 0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.00 -0.02 -0.01 -0.02 0.08 0.03 0.03 -0.08 -0.03 8 1 0.00 -0.01 0.01 -0.01 0.03 -0.04 0.01 -0.03 0.05 9 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.14 -0.01 0.06 0.15 -0.01 -0.11 -0.29 0.02 12 6 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.05 0.05 -0.02 13 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.04 14 1 0.18 0.03 -0.19 0.14 0.02 -0.16 -0.33 -0.05 0.36 15 1 0.08 0.20 0.02 0.08 0.18 0.02 -0.24 -0.58 -0.05 16 6 0.02 0.05 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 17 1 -0.03 -0.52 0.07 0.03 0.62 -0.08 0.00 0.03 0.00 18 1 -0.04 -0.02 0.15 0.04 0.02 -0.14 0.00 0.00 0.00 19 1 -0.21 -0.11 -0.20 0.28 0.14 0.27 0.02 0.01 0.02 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 419.795981028.346751094.40888 X 0.99991 -0.00510 -0.01235 Y 0.00562 0.99909 0.04218 Z 0.01212 -0.04225 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20632 0.08423 0.07914 Rotational constants (GHZ): 4.29909 1.75499 1.64906 1 imaginary frequencies ignored. Zero-point vibrational energy 461016.4 (Joules/Mol) 110.18557 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.86 187.35 287.27 318.94 358.61 (Kelvin) 418.50 506.24 547.74 587.12 663.01 843.24 889.64 1103.20 1161.59 1262.94 1313.29 1328.36 1356.83 1407.15 1464.34 1527.48 1563.58 1644.82 1715.24 1748.74 1779.79 1797.73 1867.37 1923.15 1973.51 2019.78 2035.70 2043.92 2127.14 2138.84 2140.68 2154.13 2156.27 2163.60 2179.76 2569.06 4359.73 4380.65 4386.59 4403.91 4463.86 4468.35 4486.22 4489.00 4496.79 4507.02 4510.84 4521.48 Zero-point correction= 0.175592 (Hartree/Particle) Thermal correction to Energy= 0.184076 Thermal correction to Enthalpy= 0.185020 Thermal correction to Gibbs Free Energy= 0.142761 Sum of electronic and zero-point Energies= -311.444551 Sum of electronic and thermal Energies= -311.436067 Sum of electronic and thermal Enthalpies= -311.435123 Sum of electronic and thermal Free Energies= -311.477381 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.509 31.771 88.940 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.649 Vibrational 113.732 25.809 20.164 Vibration 1 0.604 1.949 3.441 Vibration 2 0.612 1.923 2.943 Vibration 3 0.638 1.840 2.136 Vibration 4 0.648 1.808 1.945 Vibration 5 0.662 1.764 1.736 Vibration 6 0.687 1.691 1.469 Vibration 7 0.728 1.571 1.158 Vibration 8 0.750 1.511 1.036 Vibration 9 0.773 1.453 0.933 Vibration 10 0.819 1.337 0.764 Vibration 11 0.943 1.061 0.474 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.215980D-65 -65.665586 -151.200599 Total V=0 0.126155D+16 15.100905 34.771118 Vib (Bot) 0.109850D-78 -78.959201 -181.810280 Vib (Bot) 1 0.203809D+01 0.309223 0.712011 Vib (Bot) 2 0.156550D+01 0.194653 0.448205 Vib (Bot) 3 0.998787D+00 -0.000527 -0.001214 Vib (Bot) 4 0.891702D+00 -0.049780 -0.114623 Vib (Bot) 5 0.783319D+00 -0.106061 -0.244215 Vib (Bot) 6 0.657140D+00 -0.182342 -0.419858 Vib (Bot) 7 0.523737D+00 -0.280887 -0.646766 Vib (Bot) 8 0.474698D+00 -0.323583 -0.745077 Vib (Bot) 9 0.434187D+00 -0.362324 -0.834281 Vib (Bot) 10 0.368855D+00 -0.433145 -0.997353 Vib (Bot) 11 0.258415D+00 -0.587682 -1.353188 Vib (Bot) 12 0.236924D+00 -0.625391 -1.440017 Vib (V=0) 0.641637D+02 1.807289 4.161438 Vib (V=0) 1 0.259852D+01 0.414726 0.954943 Vib (V=0) 2 0.214341D+01 0.331105 0.762397 Vib (V=0) 3 0.161695D+01 0.208696 0.480541 Vib (V=0) 4 0.152232D+01 0.182505 0.420234 Vib (V=0) 5 0.142929D+01 0.155122 0.357181 Vib (V=0) 6 0.132573D+01 0.122456 0.281965 Vib (V=0) 7 0.122409D+01 0.087812 0.202194 Vib (V=0) 8 0.118945D+01 0.075345 0.173489 Vib (V=0) 9 0.116221D+01 0.065283 0.150321 Vib (V=0) 10 0.112133D+01 0.049734 0.114517 Vib (V=0) 11 0.106283D+01 0.026464 0.060936 Vib (V=0) 12 0.105329D+01 0.022549 0.051921 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.246051D+06 5.391025 12.413294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000709 0.000000104 0.000000911 2 1 0.000000161 0.000000452 0.000001090 3 1 -0.000001743 -0.000000016 0.000000189 4 1 -0.000001032 0.000000355 0.000001394 5 6 0.000000370 -0.000000205 0.000000467 6 6 0.000000527 -0.000000220 -0.000001021 7 1 0.000001093 0.000000241 -0.000000295 8 1 0.000001107 0.000000320 -0.000000170 9 6 0.000000538 -0.000000567 0.000000359 10 1 -0.000001632 -0.000000502 -0.000001272 11 1 0.000000114 -0.000000503 -0.000001866 12 6 0.000000441 -0.000000443 -0.000001996 13 1 0.000000404 -0.000000807 -0.000001941 14 1 -0.000000601 -0.000000844 -0.000002097 15 1 0.000000313 -0.000000179 -0.000001258 16 6 0.000000474 0.000000676 0.000001656 17 1 0.000000428 0.000000585 0.000001364 18 1 0.000000786 0.000000721 0.000001718 19 1 -0.000000296 0.000000760 0.000001935 20 8 -0.000000743 0.000000071 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002591 RMS 0.000000632 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 --- -0.40600 0.00168 0.00229 0.00291 0.00354 Eigenvalues --- 0.00718 0.02642 0.03762 0.03968 0.04264 Eigenvalues --- 0.04302 0.04442 0.04473 0.04515 0.04606 Eigenvalues --- 0.04679 0.05177 0.06229 0.07381 0.08613 Eigenvalues --- 0.08765 0.10879 0.12044 0.12163 0.12439 Eigenvalues --- 0.12734 0.12918 0.14005 0.14388 0.14707 Eigenvalues --- 0.14899 0.15341 0.17328 0.20846 0.21963 Eigenvalues --- 0.25083 0.27584 0.28210 0.31101 0.32278 Eigenvalues --- 0.33170 0.33481 0.33779 0.33920 0.34021 Eigenvalues --- 0.34134 0.34171 0.34326 0.34486 0.34647 Eigenvalues --- 0.34738 0.34906 0.38127 0.50084 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 -0.70195 0.39019 0.27361 0.15416 -0.13744 A14 A21 D39 A23 D37 1 -0.13556 -0.12771 -0.11102 -0.10696 -0.10679 Angle between quadratic step and forces= 74.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R2 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R3 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R4 2.88605 0.00000 0.00000 0.00000 0.00000 2.88605 R5 2.91743 0.00000 0.00000 0.00000 0.00000 2.91743 R6 2.87853 0.00000 0.00000 0.00000 0.00000 2.87853 R7 2.69500 0.00000 0.00000 0.00000 0.00000 2.69500 R8 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R9 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R10 2.88999 0.00000 0.00000 0.00000 0.00000 2.88999 R11 2.35510 0.00000 0.00000 0.00001 0.00001 2.35511 R12 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R13 2.84352 0.00000 0.00000 0.00000 0.00000 2.84352 R14 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 R15 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R16 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R17 2.05866 0.00000 0.00000 0.00000 0.00000 2.05866 R18 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R19 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A1 1.89230 0.00000 0.00000 0.00000 0.00000 1.89229 A2 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A3 1.93591 0.00000 0.00000 0.00000 0.00000 1.93591 A4 1.88381 0.00000 0.00000 0.00000 0.00000 1.88381 A5 1.93667 0.00000 0.00000 0.00000 0.00000 1.93668 A6 1.91902 0.00000 0.00000 0.00000 0.00000 1.91903 A7 1.95632 0.00000 0.00000 0.00000 0.00000 1.95631 A8 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A9 1.91548 0.00000 0.00000 0.00000 0.00000 1.91548 A10 1.96447 0.00000 0.00000 0.00000 0.00000 1.96448 A11 1.81565 0.00000 0.00000 0.00000 0.00000 1.81564 A12 1.87955 0.00000 0.00000 0.00000 0.00000 1.87956 A13 1.91979 0.00000 0.00000 0.00000 0.00000 1.91979 A14 1.95857 0.00000 0.00000 0.00000 0.00000 1.95857 A15 1.82185 0.00000 0.00000 -0.00001 -0.00001 1.82184 A16 1.87709 0.00000 0.00000 0.00000 0.00000 1.87710 A17 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A18 1.96651 0.00000 0.00000 0.00000 0.00000 1.96651 A19 1.65423 0.00000 0.00000 0.00000 0.00000 1.65423 A20 1.99237 0.00000 0.00000 0.00001 0.00001 1.99238 A21 2.06438 0.00000 0.00000 -0.00001 -0.00001 2.06437 A22 1.81283 0.00000 0.00000 0.00001 0.00001 1.81284 A23 1.92311 0.00000 0.00000 -0.00001 -0.00001 1.92310 A24 1.97020 0.00000 0.00000 0.00000 0.00000 1.97020 A25 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A26 1.94804 0.00000 0.00000 0.00000 0.00000 1.94804 A27 1.95251 0.00000 0.00000 0.00000 0.00000 1.95250 A28 1.88032 0.00000 0.00000 0.00000 0.00000 1.88032 A29 1.87458 0.00000 0.00000 0.00000 0.00000 1.87459 A30 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A31 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A32 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 A33 1.93072 0.00000 0.00000 0.00000 0.00000 1.93072 A34 1.89932 0.00000 0.00000 0.00000 0.00000 1.89932 A35 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A36 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 D1 -1.14220 0.00000 0.00000 -0.00001 -0.00001 -1.14221 D2 1.06326 0.00000 0.00000 -0.00001 -0.00001 1.06325 D3 3.13272 0.00000 0.00000 0.00000 0.00000 3.13271 D4 0.96230 0.00000 0.00000 -0.00001 -0.00001 0.96229 D5 -3.11543 0.00000 0.00000 -0.00001 -0.00001 -3.11544 D6 -1.04598 0.00000 0.00000 -0.00001 -0.00001 -1.04598 D7 3.04506 0.00000 0.00000 -0.00001 -0.00001 3.04505 D8 -1.03267 0.00000 0.00000 -0.00001 -0.00001 -1.03268 D9 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D10 2.55548 0.00000 0.00000 0.00004 0.00004 2.55553 D11 0.46657 0.00000 0.00000 0.00004 0.00004 0.46661 D12 -1.66827 0.00000 0.00000 0.00004 0.00004 -1.66823 D13 0.37032 0.00000 0.00000 0.00004 0.00004 0.37036 D14 -1.71859 0.00000 0.00000 0.00004 0.00004 -1.71856 D15 2.42975 0.00000 0.00000 0.00004 0.00004 2.42979 D16 -1.65936 0.00000 0.00000 0.00004 0.00004 -1.65932 D17 2.53492 0.00000 0.00000 0.00003 0.00003 2.53495 D18 0.40008 0.00000 0.00000 0.00004 0.00004 0.40011 D19 3.09321 0.00000 0.00000 -0.00002 -0.00002 3.09319 D20 -1.09192 0.00000 0.00000 -0.00002 -0.00002 -1.09194 D21 0.99761 0.00000 0.00000 -0.00002 -0.00002 0.99758 D22 -0.98909 0.00000 0.00000 -0.00002 -0.00002 -0.98911 D23 1.10897 0.00000 0.00000 -0.00003 -0.00003 1.10894 D24 -3.08469 0.00000 0.00000 -0.00003 -0.00003 -3.08472 D25 1.00197 0.00000 0.00000 -0.00002 -0.00002 1.00194 D26 3.10002 0.00000 0.00000 -0.00003 -0.00003 3.10000 D27 -1.09363 0.00000 0.00000 -0.00003 -0.00003 -1.09366 D28 -0.27815 0.00000 0.00000 -0.00005 -0.00005 -0.27820 D29 -2.15479 0.00000 0.00000 -0.00006 -0.00006 -2.15485 D30 1.74624 0.00000 0.00000 -0.00006 -0.00006 1.74618 D31 1.78099 0.00000 0.00000 -0.00005 -0.00005 1.78095 D32 -0.09565 0.00000 0.00000 -0.00006 -0.00006 -0.09571 D33 -2.47780 0.00000 0.00000 -0.00007 -0.00007 -2.47787 D34 -2.40778 0.00000 0.00000 -0.00004 -0.00004 -2.40782 D35 1.99876 0.00000 0.00000 -0.00006 -0.00006 1.99871 D36 -0.38339 0.00000 0.00000 -0.00006 -0.00006 -0.38345 D37 1.18794 0.00000 0.00000 0.00005 0.00005 1.18799 D38 -3.01227 0.00000 0.00000 0.00005 0.00005 -3.01222 D39 -0.89070 0.00000 0.00000 0.00005 0.00005 -0.89065 D40 3.06199 0.00000 0.00000 0.00004 0.00004 3.06202 D41 -1.13822 0.00000 0.00000 0.00003 0.00003 -1.13819 D42 0.98334 0.00000 0.00000 0.00003 0.00003 0.98338 D43 -1.20329 0.00000 0.00000 0.00005 0.00005 -1.20324 D44 0.87968 0.00000 0.00000 0.00005 0.00005 0.87973 D45 3.00125 0.00000 0.00000 0.00004 0.00004 3.00130 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-2.106517D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5272 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5438 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5233 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4261 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0898 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5293 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2463 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0881 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5047 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0894 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4206 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5624 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.9194 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9342 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9632 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.952 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.0887 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.4282 -DE/DX = 0.0 ! ! A9 A(1,5,20) 109.7486 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.5559 -DE/DX = 0.0 ! ! A11 A(6,5,20) 104.0289 -DE/DX = 0.0 ! ! A12 A(16,5,20) 107.6905 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.9959 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.218 -DE/DX = 0.0 ! ! A15 A(5,6,9) 104.3841 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5495 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0201 -DE/DX = 0.0 ! ! A18 A(8,6,9) 112.6725 -DE/DX = 0.0 ! ! A19 A(6,9,10) 94.7806 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.1546 -DE/DX = 0.0 ! ! A21 A(6,9,12) 118.2801 -DE/DX = 0.0 ! ! A22 A(10,9,11) 103.8675 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.186 -DE/DX = 0.0 ! ! A24 A(11,9,12) 112.8843 -DE/DX = 0.0 ! ! A25 A(9,12,13) 109.7202 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.6144 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.8703 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7342 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.4057 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.3193 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.2799 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.2723 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.622 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.8231 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.5297 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.2545 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.443 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 60.9204 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 179.4914 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.1356 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -178.5011 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -59.9301 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.469 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -59.1677 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 59.4033 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 146.4184 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 26.7327 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -95.5846 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 21.2176 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -98.4681 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 139.2145 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -95.0742 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 145.2401 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 22.9227 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 177.2278 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -62.5625 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 57.1587 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -56.6707 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 63.539 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -176.7398 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 57.4086 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 177.6183 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -62.6605 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -15.937 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -123.4606 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 100.0521 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 102.0434 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -5.4802 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -141.9675 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -137.9557 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 114.5206 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -21.9667 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 68.064 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -172.5904 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -51.0335 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) 175.439 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) -65.2154 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) 56.3415 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -68.9435 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 50.4022 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 23:33:55 2018.