Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307058/Gau-58575.inp" -scrdir="/scratch/10307058/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 58580. 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 3-Jul-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-mp-15-p12-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ---- M012 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.25988 -1.57845 -1.68753 6 1.0322 -1.54434 -0.91277 1 1.00197 -2.48531 -0.35217 1 2.00903 -1.46505 -1.40107 6 0.81815 -0.36609 0.04635 6 -0.60221 -0.36988 0.6571 1 -0.63099 0.34169 1.49843 1 -0.75705 -1.35896 1.12775 6 -1.71589 -0.06733 -0.29473 1 -1.50562 -0.00845 -1.35952 6 -3.13507 -0.07296 0.17089 1 -3.2564 0.4779 1.11586 1 -3.50003 -1.09797 0.36842 1 -3.81122 0.37007 -0.56887 6 1.88648 -0.34671 1.144 1 1.76536 -1.2072 1.81322 1 1.80894 0.56794 1.73911 1 2.8882 -0.38872 0.70277 8 0.9978 0.77234 -0.83723 8 0.7724 2.00474 -0.09729 1 -0.13556 2.21963 -0.38524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.095 estimate D2E/DX2 ! ! R4 R(2,5) 1.5343 estimate D2E/DX2 ! ! R5 R(5,6) 1.5461 estimate D2E/DX2 ! ! R6 R(5,15) 1.5318 estimate D2E/DX2 ! ! R7 R(5,19) 1.4522 estimate D2E/DX2 ! ! R8 R(6,7) 1.1023 estimate D2E/DX2 ! ! R9 R(6,8) 1.1062 estimate D2E/DX2 ! ! R10 R(6,9) 1.4959 estimate D2E/DX2 ! ! R11 R(9,10) 1.0869 estimate D2E/DX2 ! ! R12 R(9,11) 1.4936 estimate D2E/DX2 ! ! R13 R(11,12) 1.1005 estimate D2E/DX2 ! ! R14 R(11,13) 1.1058 estimate D2E/DX2 ! ! R15 R(11,14) 1.0957 estimate D2E/DX2 ! ! R16 R(15,16) 1.0968 estimate D2E/DX2 ! ! R17 R(15,17) 1.094 estimate D2E/DX2 ! ! R18 R(15,18) 1.0954 estimate D2E/DX2 ! ! R19 R(19,20) 1.455 estimate D2E/DX2 ! ! R20 R(20,21) 0.9765 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4176 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.427 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.5924 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3582 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.6216 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3428 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.9144 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.1219 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.7947 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.9574 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.849 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.8634 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.8994 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.388 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.5998 estimate D2E/DX2 ! ! A16 A(7,6,8) 104.4057 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.6123 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.3249 estimate D2E/DX2 ! ! A19 A(6,9,10) 119.3573 estimate D2E/DX2 ! ! A20 A(6,9,11) 120.5477 estimate D2E/DX2 ! ! A21 A(10,9,11) 119.3002 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.7492 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.886 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.9826 estimate D2E/DX2 ! ! A25 A(12,11,13) 105.9137 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.0166 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.96 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.504 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.5452 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.4057 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.4328 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.462 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.4215 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.5966 estimate D2E/DX2 ! ! A35 A(19,20,21) 100.3969 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.0817 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 178.7416 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.3366 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.0394 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 58.6205 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.5423 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.6991 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -60.641 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.2808 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 167.1215 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 54.6162 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -69.0002 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 42.3702 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -70.1351 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 166.2485 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -79.9879 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 167.5069 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 43.8904 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -67.676 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.2801 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 52.3141 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.522 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.5219 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.5121 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.549 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.4071 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.559 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 177.6405 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 58.4634 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -64.5293 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 8.8598 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 178.5798 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 132.3647 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -57.9154 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -113.2023 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 56.5176 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 46.4256 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -72.1549 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 167.7677 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -143.8486 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 97.5709 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -22.5065 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -100.9734 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.259881 -1.578448 -1.687530 2 6 0 1.032199 -1.544339 -0.912770 3 1 0 1.001971 -2.485310 -0.352165 4 1 0 2.009033 -1.465054 -1.401073 5 6 0 0.818147 -0.366089 0.046350 6 6 0 -0.602213 -0.369884 0.657095 7 1 0 -0.630990 0.341686 1.498428 8 1 0 -0.757049 -1.358959 1.127749 9 6 0 -1.715885 -0.067325 -0.294731 10 1 0 -1.505624 -0.008445 -1.359522 11 6 0 -3.135074 -0.072955 0.170886 12 1 0 -3.256405 0.477898 1.115864 13 1 0 -3.500032 -1.097966 0.368419 14 1 0 -3.811216 0.370065 -0.568866 15 6 0 1.886480 -0.346712 1.143996 16 1 0 1.765359 -1.207203 1.813224 17 1 0 1.808937 0.567938 1.739112 18 1 0 2.888204 -0.388717 0.702771 19 8 0 0.997795 0.772344 -0.837229 20 8 0 0.772401 2.004743 -0.097286 21 1 0 -0.135560 2.219632 -0.385243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094482 0.000000 3 H 1.776597 1.095727 0.000000 4 H 1.776077 1.094957 1.776318 0.000000 5 C 2.188108 1.534276 2.164186 2.172779 0.000000 6 C 2.775085 2.552474 2.840253 3.500580 1.546107 7 H 3.825035 3.483843 3.752754 4.317538 2.170132 8 H 3.001353 2.720201 2.559876 3.749321 2.153243 9 C 2.850795 3.180489 3.638226 4.129486 2.574279 10 H 2.385269 2.999851 3.665742 3.804767 2.739397 11 C 4.152823 4.550324 4.817487 5.556153 3.966030 12 H 4.944881 5.157220 5.391612 6.151006 4.296295 13 H 4.312161 4.730942 4.765710 5.797901 4.391588 14 H 4.649940 5.219376 5.600616 6.159182 4.727728 15 C 3.490063 2.528714 2.755804 2.782640 1.531841 16 H 3.828781 2.842926 2.627780 3.233817 2.174058 17 H 4.329945 3.478148 3.787738 3.746179 2.172444 18 H 3.746609 2.718490 3.011057 2.521429 2.171759 19 O 2.606483 2.318170 3.293572 2.519221 1.452245 20 O 3.953582 3.650821 4.503137 3.907507 2.375620 21 H 4.034568 3.976107 4.840615 4.382705 2.789585 6 7 8 9 10 6 C 0.000000 7 H 1.102271 0.000000 8 H 1.106236 1.745132 0.000000 9 C 1.495921 2.135347 2.147355 0.000000 10 H 2.239092 3.009228 2.927588 1.086948 0.000000 11 C 2.596142 2.864390 2.867821 1.493629 2.236385 12 H 2.823816 2.656636 3.101768 2.158761 3.070716 13 H 3.001798 3.403075 2.858086 2.164525 2.854908 14 H 3.514001 3.793197 3.898200 2.157979 2.466609 15 C 2.535982 2.633851 2.830751 3.889091 4.229468 16 H 2.764622 2.870652 2.618291 4.226329 4.711971 17 H 2.804267 2.462187 3.266647 4.118792 4.573846 18 H 3.490767 3.681207 3.796030 4.721858 4.868612 19 O 2.469355 2.879879 3.388668 2.891956 2.673860 20 O 2.845612 2.698438 3.892868 3.244074 3.291742 21 H 2.830164 2.705614 3.934680 2.781329 2.791169 11 12 13 14 15 11 C 0.000000 12 H 1.100520 0.000000 13 H 1.105831 1.761072 0.000000 14 H 1.095750 1.777008 1.769309 0.000000 15 C 5.122293 5.208650 5.493670 5.992613 0.000000 16 H 5.291317 5.342658 5.461111 6.265805 1.096805 17 H 5.226215 5.104335 5.730549 6.078819 1.093966 18 H 6.054955 6.219155 6.436178 6.861125 1.095397 19 O 4.337215 4.690361 5.018176 4.833263 2.442806 20 O 4.433634 4.475965 5.300695 4.889182 2.882931 21 H 3.816061 3.876420 4.784782 4.118867 3.607401 16 17 18 19 20 16 H 0.000000 17 H 1.777222 0.000000 18 H 1.778709 1.775953 0.000000 19 O 3.395977 2.708739 2.700613 0.000000 20 O 3.866861 2.551700 3.293230 1.455034 0.000000 21 H 4.493323 3.319947 4.138890 1.892994 0.976468 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.259881 -1.578448 -1.687530 2 6 0 1.032199 -1.544339 -0.912770 3 1 0 1.001971 -2.485310 -0.352165 4 1 0 2.009033 -1.465054 -1.401073 5 6 0 0.818147 -0.366089 0.046350 6 6 0 -0.602213 -0.369884 0.657095 7 1 0 -0.630990 0.341686 1.498428 8 1 0 -0.757049 -1.358959 1.127749 9 6 0 -1.715885 -0.067325 -0.294731 10 1 0 -1.505624 -0.008445 -1.359522 11 6 0 -3.135074 -0.072955 0.170886 12 1 0 -3.256405 0.477898 1.115864 13 1 0 -3.500032 -1.097966 0.368419 14 1 0 -3.811216 0.370065 -0.568866 15 6 0 1.886480 -0.346712 1.143996 16 1 0 1.765359 -1.207203 1.813224 17 1 0 1.808937 0.567938 1.739112 18 1 0 2.888204 -0.388717 0.702771 19 8 0 0.997795 0.772344 -0.837229 20 8 0 0.772401 2.004743 -0.097286 21 1 0 -0.135560 2.219632 -0.385243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6483315 1.3646769 1.1594344 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.5838446429 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.5707546104 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794838363 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30509 -19.30338 -10.35300 -10.29916 -10.29230 Alpha occ. eigenvalues -- -10.28644 -10.28138 -10.27375 -1.21216 -1.01408 Alpha occ. eigenvalues -- -0.90369 -0.86128 -0.79327 -0.79015 -0.68492 Alpha occ. eigenvalues -- -0.65818 -0.59559 -0.57593 -0.56018 -0.53440 Alpha occ. eigenvalues -- -0.51798 -0.50578 -0.49298 -0.47920 -0.47207 Alpha occ. eigenvalues -- -0.46710 -0.45679 -0.44497 -0.42755 -0.41286 Alpha occ. eigenvalues -- -0.37733 -0.35451 -0.27294 Alpha virt. eigenvalues -- 0.02741 0.03424 0.03637 0.03935 0.05211 Alpha virt. eigenvalues -- 0.05257 0.05685 0.05837 0.06531 0.07423 Alpha virt. eigenvalues -- 0.07647 0.08049 0.08597 0.09807 0.10708 Alpha virt. eigenvalues -- 0.11075 0.11116 0.11828 0.12079 0.12407 Alpha virt. eigenvalues -- 0.13132 0.13406 0.13578 0.14285 0.14444 Alpha virt. eigenvalues -- 0.14738 0.15244 0.15527 0.15754 0.16750 Alpha virt. eigenvalues -- 0.17346 0.17381 0.18188 0.18688 0.19225 Alpha virt. eigenvalues -- 0.20012 0.20552 0.21287 0.21775 0.22220 Alpha virt. eigenvalues -- 0.22573 0.23612 0.24028 0.24232 0.24751 Alpha virt. eigenvalues -- 0.25082 0.25468 0.25756 0.26452 0.26927 Alpha virt. eigenvalues -- 0.27350 0.28224 0.29178 0.29364 0.29692 Alpha virt. eigenvalues -- 0.30381 0.30987 0.31280 0.32181 0.32621 Alpha virt. eigenvalues -- 0.33196 0.33700 0.34020 0.34526 0.34679 Alpha virt. eigenvalues -- 0.35047 0.35356 0.36438 0.36737 0.36977 Alpha virt. eigenvalues -- 0.37157 0.37664 0.38158 0.38797 0.38878 Alpha virt. eigenvalues -- 0.39202 0.39647 0.40179 0.40208 0.41082 Alpha virt. eigenvalues -- 0.41366 0.41580 0.41966 0.43060 0.43472 Alpha virt. eigenvalues -- 0.43724 0.44213 0.44854 0.45151 0.45634 Alpha virt. eigenvalues -- 0.45978 0.46266 0.46915 0.47344 0.47726 Alpha virt. eigenvalues -- 0.48095 0.48776 0.49196 0.49804 0.50098 Alpha virt. eigenvalues -- 0.50652 0.50798 0.51237 0.51464 0.51860 Alpha virt. eigenvalues -- 0.52124 0.53111 0.53531 0.54336 0.54959 Alpha virt. eigenvalues -- 0.55646 0.55747 0.56528 0.57205 0.57598 Alpha virt. eigenvalues -- 0.58150 0.59144 0.59627 0.60473 0.61190 Alpha virt. eigenvalues -- 0.61400 0.61716 0.62886 0.63775 0.64307 Alpha virt. eigenvalues -- 0.64904 0.65320 0.66084 0.66967 0.67073 Alpha virt. eigenvalues -- 0.68164 0.68958 0.70626 0.71299 0.71470 Alpha virt. eigenvalues -- 0.72178 0.73090 0.73661 0.74895 0.75554 Alpha virt. eigenvalues -- 0.75668 0.75926 0.76434 0.77197 0.77761 Alpha virt. eigenvalues -- 0.78939 0.79162 0.79750 0.80137 0.80614 Alpha virt. eigenvalues -- 0.81739 0.82208 0.82260 0.83060 0.83702 Alpha virt. eigenvalues -- 0.85065 0.85289 0.85383 0.86488 0.87167 Alpha virt. eigenvalues -- 0.87482 0.87675 0.88632 0.89190 0.90345 Alpha virt. eigenvalues -- 0.90531 0.91159 0.91779 0.92022 0.92918 Alpha virt. eigenvalues -- 0.93220 0.94770 0.95276 0.95694 0.96196 Alpha virt. eigenvalues -- 0.96812 0.97241 0.97364 0.98518 0.98841 Alpha virt. eigenvalues -- 0.99529 0.99927 1.00438 1.01564 1.02204 Alpha virt. eigenvalues -- 1.02745 1.03673 1.03767 1.04906 1.05768 Alpha virt. eigenvalues -- 1.06404 1.06884 1.07673 1.08169 1.08611 Alpha virt. eigenvalues -- 1.09633 1.09815 1.10397 1.10823 1.11961 Alpha virt. eigenvalues -- 1.12292 1.12763 1.13430 1.14056 1.15029 Alpha virt. eigenvalues -- 1.16003 1.16417 1.17475 1.17991 1.18590 Alpha virt. eigenvalues -- 1.19242 1.19372 1.20166 1.20420 1.20852 Alpha virt. eigenvalues -- 1.21371 1.22016 1.23393 1.24736 1.25074 Alpha virt. eigenvalues -- 1.26273 1.27018 1.28143 1.29423 1.30062 Alpha virt. eigenvalues -- 1.30746 1.31497 1.31725 1.32266 1.33639 Alpha virt. eigenvalues -- 1.34546 1.35076 1.36322 1.36588 1.37393 Alpha virt. eigenvalues -- 1.38454 1.38678 1.39855 1.40272 1.40871 Alpha virt. eigenvalues -- 1.41645 1.43720 1.44098 1.44866 1.45542 Alpha virt. eigenvalues -- 1.46537 1.46742 1.47492 1.48435 1.48619 Alpha virt. eigenvalues -- 1.49353 1.50060 1.50470 1.51033 1.51795 Alpha virt. eigenvalues -- 1.53183 1.53866 1.54447 1.54971 1.55266 Alpha virt. eigenvalues -- 1.56032 1.56499 1.56797 1.57836 1.58637 Alpha virt. eigenvalues -- 1.59131 1.59573 1.59912 1.60892 1.62076 Alpha virt. eigenvalues -- 1.63337 1.63735 1.64590 1.65000 1.65367 Alpha virt. eigenvalues -- 1.66115 1.66622 1.67518 1.68106 1.68250 Alpha virt. eigenvalues -- 1.69970 1.70634 1.71184 1.72348 1.73189 Alpha virt. eigenvalues -- 1.73572 1.73901 1.75949 1.76506 1.77430 Alpha virt. eigenvalues -- 1.77565 1.78720 1.79953 1.80130 1.80876 Alpha virt. eigenvalues -- 1.81627 1.82960 1.83544 1.83909 1.84588 Alpha virt. eigenvalues -- 1.85887 1.86497 1.86720 1.87366 1.88274 Alpha virt. eigenvalues -- 1.90349 1.91677 1.92374 1.93575 1.95445 Alpha virt. eigenvalues -- 1.95672 1.96333 1.96823 1.98901 1.99155 Alpha virt. eigenvalues -- 2.01093 2.01471 2.01782 2.02505 2.02980 Alpha virt. eigenvalues -- 2.03737 2.05207 2.06073 2.07194 2.08290 Alpha virt. eigenvalues -- 2.09141 2.11197 2.11784 2.12502 2.12787 Alpha virt. eigenvalues -- 2.13937 2.16179 2.16342 2.16976 2.17634 Alpha virt. eigenvalues -- 2.18772 2.20419 2.20680 2.21593 2.22360 Alpha virt. eigenvalues -- 2.23354 2.24686 2.26365 2.26890 2.29188 Alpha virt. eigenvalues -- 2.29541 2.30785 2.33727 2.34770 2.35013 Alpha virt. eigenvalues -- 2.36780 2.38047 2.39086 2.39674 2.41973 Alpha virt. eigenvalues -- 2.43590 2.43892 2.44526 2.45776 2.48861 Alpha virt. eigenvalues -- 2.50435 2.52781 2.54125 2.55625 2.56343 Alpha virt. eigenvalues -- 2.60680 2.62851 2.66400 2.67545 2.71239 Alpha virt. eigenvalues -- 2.73280 2.73929 2.77456 2.78187 2.80225 Alpha virt. eigenvalues -- 2.82044 2.84419 2.87137 2.90724 2.93096 Alpha virt. eigenvalues -- 2.98588 2.99926 3.01136 3.02527 3.04496 Alpha virt. eigenvalues -- 3.07460 3.10376 3.11794 3.14102 3.15580 Alpha virt. eigenvalues -- 3.17661 3.19298 3.20761 3.21766 3.24530 Alpha virt. eigenvalues -- 3.26141 3.27987 3.29164 3.30267 3.31347 Alpha virt. eigenvalues -- 3.33213 3.34734 3.35201 3.38274 3.38423 Alpha virt. eigenvalues -- 3.40811 3.41188 3.41789 3.44995 3.46289 Alpha virt. eigenvalues -- 3.46670 3.47746 3.48161 3.48827 3.49298 Alpha virt. eigenvalues -- 3.51241 3.52154 3.53033 3.53888 3.54948 Alpha virt. eigenvalues -- 3.55805 3.56168 3.57181 3.57749 3.59478 Alpha virt. eigenvalues -- 3.60286 3.60641 3.61634 3.62464 3.64541 Alpha virt. eigenvalues -- 3.67064 3.67767 3.68392 3.70449 3.71903 Alpha virt. eigenvalues -- 3.72225 3.73159 3.74021 3.75144 3.75927 Alpha virt. eigenvalues -- 3.76611 3.78070 3.78393 3.80127 3.81623 Alpha virt. eigenvalues -- 3.82509 3.84484 3.85801 3.86385 3.86969 Alpha virt. eigenvalues -- 3.88254 3.89696 3.91183 3.92262 3.93215 Alpha virt. eigenvalues -- 3.94145 3.94895 3.95233 3.97509 3.97941 Alpha virt. eigenvalues -- 3.98340 4.00644 4.02971 4.03762 4.04309 Alpha virt. eigenvalues -- 4.06085 4.06940 4.08234 4.08469 4.10632 Alpha virt. eigenvalues -- 4.11309 4.12677 4.12920 4.14191 4.15733 Alpha virt. eigenvalues -- 4.16518 4.18625 4.20640 4.21409 4.21997 Alpha virt. eigenvalues -- 4.22967 4.24617 4.26432 4.28949 4.31228 Alpha virt. eigenvalues -- 4.31942 4.33596 4.34727 4.35512 4.38105 Alpha virt. eigenvalues -- 4.39832 4.39929 4.41502 4.42877 4.43281 Alpha virt. eigenvalues -- 4.44578 4.47979 4.49746 4.49970 4.51044 Alpha virt. eigenvalues -- 4.52602 4.54239 4.56238 4.56873 4.58139 Alpha virt. eigenvalues -- 4.59054 4.59774 4.61563 4.61809 4.63218 Alpha virt. eigenvalues -- 4.65581 4.66286 4.66651 4.68900 4.71057 Alpha virt. eigenvalues -- 4.71893 4.72928 4.74635 4.75357 4.77274 Alpha virt. eigenvalues -- 4.77989 4.79498 4.80872 4.83388 4.84733 Alpha virt. eigenvalues -- 4.85641 4.87759 4.88371 4.91234 4.93832 Alpha virt. eigenvalues -- 4.94182 4.94921 4.98848 5.01406 5.02390 Alpha virt. eigenvalues -- 5.03675 5.05110 5.05536 5.07195 5.07211 Alpha virt. eigenvalues -- 5.09942 5.10657 5.11666 5.14774 5.16089 Alpha virt. eigenvalues -- 5.16238 5.18395 5.18712 5.20812 5.21740 Alpha virt. eigenvalues -- 5.23152 5.24665 5.25159 5.27602 5.28983 Alpha virt. eigenvalues -- 5.29328 5.30934 5.34161 5.35290 5.35650 Alpha virt. eigenvalues -- 5.37985 5.42492 5.42984 5.44003 5.45576 Alpha virt. eigenvalues -- 5.46374 5.48453 5.51624 5.52858 5.55228 Alpha virt. eigenvalues -- 5.58621 5.60170 5.63587 5.65437 5.69512 Alpha virt. eigenvalues -- 5.73473 5.78513 5.81076 5.82268 5.84218 Alpha virt. eigenvalues -- 5.87336 5.88168 5.90764 5.93108 5.94693 Alpha virt. eigenvalues -- 5.96699 5.99918 6.00530 6.02168 6.04304 Alpha virt. eigenvalues -- 6.07519 6.11246 6.21445 6.32152 6.34260 Alpha virt. eigenvalues -- 6.38224 6.48384 6.49229 6.51298 6.53448 Alpha virt. eigenvalues -- 6.55223 6.59000 6.60387 6.63718 6.67999 Alpha virt. eigenvalues -- 6.70345 6.73176 6.77091 6.79697 6.84395 Alpha virt. eigenvalues -- 6.91289 6.94744 6.98342 7.00343 7.03690 Alpha virt. eigenvalues -- 7.09712 7.14883 7.19957 7.30615 7.42815 Alpha virt. eigenvalues -- 7.49820 7.63987 7.73215 7.83148 8.19895 Alpha virt. eigenvalues -- 8.39500 15.33641 15.63630 16.25962 16.97827 Alpha virt. eigenvalues -- 17.56412 17.87051 18.48851 19.69213 Beta occ. eigenvalues -- -19.30508 -19.30323 -10.35297 -10.29307 -10.28812 Beta occ. eigenvalues -- -10.28718 -10.28134 -10.27376 -1.21195 -1.01376 Beta occ. eigenvalues -- -0.89360 -0.85220 -0.79249 -0.78859 -0.66935 Beta occ. eigenvalues -- -0.65058 -0.59308 -0.57391 -0.55697 -0.52756 Beta occ. eigenvalues -- -0.51390 -0.49433 -0.48975 -0.47640 -0.47156 Beta occ. eigenvalues -- -0.46412 -0.45216 -0.44167 -0.42367 -0.41170 Beta occ. eigenvalues -- -0.37684 -0.35424 Beta virt. eigenvalues -- 0.01314 0.03117 0.03573 0.03847 0.04288 Beta virt. eigenvalues -- 0.05379 0.05508 0.05987 0.06183 0.06828 Beta virt. eigenvalues -- 0.07616 0.07918 0.08274 0.08759 0.09981 Beta virt. eigenvalues -- 0.10855 0.11245 0.11257 0.11919 0.12264 Beta virt. eigenvalues -- 0.12655 0.13306 0.13619 0.13701 0.14434 Beta virt. eigenvalues -- 0.14567 0.14891 0.15597 0.15816 0.15929 Beta virt. eigenvalues -- 0.16849 0.17424 0.17614 0.18275 0.18801 Beta virt. eigenvalues -- 0.19326 0.20202 0.20705 0.21429 0.21952 Beta virt. eigenvalues -- 0.22318 0.22725 0.23853 0.24170 0.24436 Beta virt. eigenvalues -- 0.25044 0.25197 0.25686 0.25939 0.26547 Beta virt. eigenvalues -- 0.27147 0.27481 0.28452 0.29341 0.29578 Beta virt. eigenvalues -- 0.29936 0.30796 0.31097 0.31465 0.32337 Beta virt. eigenvalues -- 0.32631 0.33236 0.33776 0.34246 0.34616 Beta virt. eigenvalues -- 0.35001 0.35150 0.35488 0.36513 0.36854 Beta virt. eigenvalues -- 0.37163 0.37314 0.37758 0.38324 0.38911 Beta virt. eigenvalues -- 0.39045 0.39317 0.39718 0.40317 0.40639 Beta virt. eigenvalues -- 0.41140 0.41492 0.41623 0.42140 0.43294 Beta virt. eigenvalues -- 0.43596 0.43839 0.44321 0.44940 0.45384 Beta virt. eigenvalues -- 0.45774 0.46071 0.46368 0.47012 0.47402 Beta virt. eigenvalues -- 0.47845 0.48314 0.48859 0.49427 0.49924 Beta virt. eigenvalues -- 0.50190 0.50835 0.50991 0.51398 0.51555 Beta virt. eigenvalues -- 0.51883 0.52289 0.53284 0.53630 0.54475 Beta virt. eigenvalues -- 0.55036 0.55674 0.55835 0.56528 0.57246 Beta virt. eigenvalues -- 0.57720 0.58228 0.59218 0.59901 0.60685 Beta virt. eigenvalues -- 0.61284 0.61485 0.61744 0.62890 0.63844 Beta virt. eigenvalues -- 0.64304 0.64962 0.65246 0.65978 0.67160 Beta virt. eigenvalues -- 0.67233 0.68290 0.68940 0.70636 0.71298 Beta virt. eigenvalues -- 0.71603 0.72379 0.73072 0.73786 0.75053 Beta virt. eigenvalues -- 0.75570 0.75762 0.75986 0.76414 0.77223 Beta virt. eigenvalues -- 0.77831 0.78960 0.79159 0.79790 0.80122 Beta virt. eigenvalues -- 0.80609 0.81750 0.82259 0.82374 0.83117 Beta virt. eigenvalues -- 0.83785 0.85235 0.85317 0.85555 0.86480 Beta virt. eigenvalues -- 0.87215 0.87591 0.87709 0.88704 0.89266 Beta virt. eigenvalues -- 0.90376 0.90645 0.91169 0.91807 0.92039 Beta virt. eigenvalues -- 0.93090 0.93249 0.94868 0.95433 0.95890 Beta virt. eigenvalues -- 0.96362 0.96913 0.97311 0.97473 0.98618 Beta virt. eigenvalues -- 0.98764 0.99592 1.00051 1.00487 1.01582 Beta virt. eigenvalues -- 1.02483 1.02853 1.03687 1.03799 1.05015 Beta virt. eigenvalues -- 1.06102 1.06479 1.06907 1.07701 1.08207 Beta virt. eigenvalues -- 1.08626 1.09647 1.09867 1.10432 1.10845 Beta virt. eigenvalues -- 1.12014 1.12327 1.12814 1.13443 1.14093 Beta virt. eigenvalues -- 1.15033 1.16104 1.16730 1.17532 1.17984 Beta virt. eigenvalues -- 1.18576 1.19333 1.19385 1.20132 1.20515 Beta virt. eigenvalues -- 1.20874 1.21437 1.22074 1.23379 1.24738 Beta virt. eigenvalues -- 1.25090 1.26448 1.27057 1.28139 1.29394 Beta virt. eigenvalues -- 1.30202 1.30725 1.31476 1.31747 1.32291 Beta virt. eigenvalues -- 1.33727 1.34569 1.35174 1.36443 1.36651 Beta virt. eigenvalues -- 1.37574 1.38496 1.38666 1.39968 1.40251 Beta virt. eigenvalues -- 1.40926 1.41705 1.43705 1.44147 1.45007 Beta virt. eigenvalues -- 1.45568 1.46620 1.46818 1.47648 1.48530 Beta virt. eigenvalues -- 1.48642 1.49380 1.50294 1.50628 1.51077 Beta virt. eigenvalues -- 1.51867 1.53287 1.53932 1.54533 1.55060 Beta virt. eigenvalues -- 1.55314 1.56133 1.56618 1.56893 1.57891 Beta virt. eigenvalues -- 1.58705 1.59361 1.59703 1.60148 1.60985 Beta virt. eigenvalues -- 1.62254 1.63422 1.63814 1.64674 1.65104 Beta virt. eigenvalues -- 1.65458 1.66212 1.66691 1.67584 1.68146 Beta virt. eigenvalues -- 1.68412 1.70085 1.70680 1.71223 1.72426 Beta virt. eigenvalues -- 1.73486 1.73706 1.74256 1.76025 1.76568 Beta virt. eigenvalues -- 1.77570 1.77802 1.78804 1.79952 1.80284 Beta virt. eigenvalues -- 1.81054 1.81773 1.83002 1.83728 1.84065 Beta virt. eigenvalues -- 1.84721 1.86024 1.86536 1.86925 1.87451 Beta virt. eigenvalues -- 1.88539 1.90538 1.91785 1.92478 1.93622 Beta virt. eigenvalues -- 1.95522 1.95983 1.96463 1.97007 1.98943 Beta virt. eigenvalues -- 1.99298 2.01192 2.01572 2.01848 2.02642 Beta virt. eigenvalues -- 2.03204 2.03931 2.05548 2.06220 2.07329 Beta virt. eigenvalues -- 2.08336 2.09288 2.11247 2.12069 2.12526 Beta virt. eigenvalues -- 2.12968 2.14208 2.16410 2.16594 2.17255 Beta virt. eigenvalues -- 2.17745 2.18934 2.20455 2.20856 2.21714 Beta virt. eigenvalues -- 2.22520 2.23540 2.24886 2.26458 2.27019 Beta virt. eigenvalues -- 2.29470 2.29678 2.31063 2.33895 2.34883 Beta virt. eigenvalues -- 2.35217 2.36832 2.38165 2.39173 2.39826 Beta virt. eigenvalues -- 2.42073 2.43732 2.43943 2.44680 2.45993 Beta virt. eigenvalues -- 2.49133 2.50600 2.52963 2.54198 2.55635 Beta virt. eigenvalues -- 2.56406 2.61054 2.62914 2.66477 2.68002 Beta virt. eigenvalues -- 2.71366 2.73363 2.73973 2.77586 2.78406 Beta virt. eigenvalues -- 2.80350 2.82149 2.84527 2.87700 2.90820 Beta virt. eigenvalues -- 2.93318 2.99076 3.00244 3.01382 3.02952 Beta virt. eigenvalues -- 3.05063 3.07926 3.11970 3.12513 3.14679 Beta virt. eigenvalues -- 3.15810 3.17804 3.19682 3.21363 3.21966 Beta virt. eigenvalues -- 3.24771 3.26385 3.28405 3.29516 3.30762 Beta virt. eigenvalues -- 3.32093 3.33719 3.35209 3.35520 3.38575 Beta virt. eigenvalues -- 3.38748 3.41196 3.41404 3.42452 3.45665 Beta virt. eigenvalues -- 3.46511 3.46849 3.48116 3.48697 3.49014 Beta virt. eigenvalues -- 3.49753 3.51698 3.52481 3.53357 3.54746 Beta virt. eigenvalues -- 3.55392 3.56183 3.56867 3.57591 3.58027 Beta virt. eigenvalues -- 3.59776 3.60469 3.60798 3.62210 3.62803 Beta virt. eigenvalues -- 3.64725 3.67197 3.68126 3.68747 3.70854 Beta virt. eigenvalues -- 3.72191 3.72615 3.73722 3.74655 3.75345 Beta virt. eigenvalues -- 3.76509 3.76895 3.78662 3.79580 3.80585 Beta virt. eigenvalues -- 3.81979 3.82973 3.84866 3.86108 3.86641 Beta virt. eigenvalues -- 3.87589 3.88932 3.90058 3.91369 3.92613 Beta virt. eigenvalues -- 3.93507 3.94559 3.95234 3.95588 3.97907 Beta virt. eigenvalues -- 3.98321 3.98696 4.00750 4.03088 4.04266 Beta virt. eigenvalues -- 4.04567 4.06240 4.07372 4.08536 4.08979 Beta virt. eigenvalues -- 4.11112 4.11804 4.12946 4.13253 4.14675 Beta virt. eigenvalues -- 4.16085 4.16693 4.19376 4.20965 4.21696 Beta virt. eigenvalues -- 4.22132 4.23036 4.25054 4.26835 4.29317 Beta virt. eigenvalues -- 4.31552 4.32545 4.33908 4.35045 4.35823 Beta virt. eigenvalues -- 4.38433 4.39921 4.40179 4.41887 4.43253 Beta virt. eigenvalues -- 4.43435 4.44964 4.48537 4.49840 4.50267 Beta virt. eigenvalues -- 4.51312 4.52750 4.54420 4.56566 4.57083 Beta virt. eigenvalues -- 4.58426 4.59258 4.60142 4.61847 4.62089 Beta virt. eigenvalues -- 4.63441 4.65682 4.66471 4.66862 4.69185 Beta virt. eigenvalues -- 4.71446 4.72047 4.73073 4.74760 4.75757 Beta virt. eigenvalues -- 4.77398 4.78089 4.79594 4.81143 4.83679 Beta virt. eigenvalues -- 4.84852 4.85873 4.88098 4.88585 4.91545 Beta virt. eigenvalues -- 4.94139 4.94390 4.95160 4.99202 5.01699 Beta virt. eigenvalues -- 5.02615 5.03913 5.05465 5.05780 5.07331 Beta virt. eigenvalues -- 5.07783 5.10044 5.10996 5.12048 5.14954 Beta virt. eigenvalues -- 5.16335 5.16529 5.18572 5.18940 5.21116 Beta virt. eigenvalues -- 5.22077 5.23359 5.25135 5.25345 5.27832 Beta virt. eigenvalues -- 5.29213 5.29580 5.31137 5.34284 5.35414 Beta virt. eigenvalues -- 5.36006 5.38091 5.42685 5.43342 5.44134 Beta virt. eigenvalues -- 5.45748 5.46523 5.48569 5.51950 5.52979 Beta virt. eigenvalues -- 5.55338 5.58849 5.60315 5.63733 5.65598 Beta virt. eigenvalues -- 5.69879 5.73930 5.78834 5.81278 5.82306 Beta virt. eigenvalues -- 5.84557 5.87530 5.88439 5.90880 5.93272 Beta virt. eigenvalues -- 5.94750 5.96966 6.00274 6.00832 6.02352 Beta virt. eigenvalues -- 6.04381 6.07582 6.11289 6.21490 6.32353 Beta virt. eigenvalues -- 6.34797 6.38319 6.48450 6.49377 6.51437 Beta virt. eigenvalues -- 6.53515 6.55251 6.59033 6.60408 6.63721 Beta virt. eigenvalues -- 6.68032 6.70369 6.73209 6.77194 6.79712 Beta virt. eigenvalues -- 6.84413 6.91296 6.94753 6.98364 7.00369 Beta virt. eigenvalues -- 7.03708 7.09717 7.14893 7.19977 7.30635 Beta virt. eigenvalues -- 7.42829 7.49832 7.63999 7.73236 7.83153 Beta virt. eigenvalues -- 8.19915 8.39506 15.33667 15.63631 16.27479 Beta virt. eigenvalues -- 16.97822 17.56508 17.87056 18.49008 19.69532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.441385 0.470856 -0.027399 0.007884 -0.214900 -0.018709 2 C 0.470856 6.854340 0.416461 0.477651 -0.936054 -0.047821 3 H -0.027399 0.416461 0.373198 0.003309 -0.003108 -0.016462 4 H 0.007884 0.477651 0.003309 0.383820 -0.127165 0.025017 5 C -0.214900 -0.936054 -0.003108 -0.127165 7.084653 -0.446681 6 C -0.018709 -0.047821 -0.016462 0.025017 -0.446681 6.391414 7 H 0.001645 0.044232 0.002223 0.005462 -0.131638 0.518687 8 H 0.001254 0.029511 -0.000202 0.002821 -0.047232 0.382719 9 C -0.009316 -0.045555 0.002012 -0.004207 0.117723 -0.435892 10 H -0.021398 -0.075888 0.003183 -0.006157 0.169041 -0.055239 11 C 0.010042 0.023587 -0.000550 -0.000103 -0.104275 0.041975 12 H 0.000578 0.000257 -0.000247 -0.000048 0.000057 -0.008270 13 H 0.000386 0.000539 0.000149 -0.000082 0.002620 0.001230 14 H 0.000927 0.002211 -0.000064 0.000028 -0.014251 0.003717 15 C 0.034273 -0.051264 -0.016789 -0.047164 -0.762031 0.107815 16 H 0.001390 -0.031922 -0.004226 -0.005033 0.016400 -0.035405 17 H 0.002630 0.009465 0.000462 -0.005299 -0.078058 -0.051284 18 H 0.001222 -0.004211 -0.002095 -0.005210 -0.039790 0.014351 19 O 0.034161 0.121371 -0.004319 0.031272 -0.522090 0.129873 20 O 0.001425 0.017560 0.001357 -0.006024 -0.101950 -0.097976 21 H 0.001023 0.010991 0.000379 0.000158 -0.010706 0.022156 7 8 9 10 11 12 1 H 0.001645 0.001254 -0.009316 -0.021398 0.010042 0.000578 2 C 0.044232 0.029511 -0.045555 -0.075888 0.023587 0.000257 3 H 0.002223 -0.000202 0.002012 0.003183 -0.000550 -0.000247 4 H 0.005462 0.002821 -0.004207 -0.006157 -0.000103 -0.000048 5 C -0.131638 -0.047232 0.117723 0.169041 -0.104275 0.000057 6 C 0.518687 0.382719 -0.435892 -0.055239 0.041975 -0.008270 7 H 0.473931 0.031218 -0.177840 -0.008093 0.017324 -0.007007 8 H 0.031218 0.392770 -0.125697 -0.004925 -0.003851 -0.003153 9 C -0.177840 -0.125697 7.306526 0.177341 -0.228005 -0.006612 10 H -0.008093 -0.004925 0.177341 0.632934 -0.112147 -0.000944 11 C 0.017324 -0.003851 -0.228005 -0.112147 6.184311 0.413572 12 H -0.007007 -0.003153 -0.006612 -0.000944 0.413572 0.357824 13 H -0.000335 -0.001257 -0.023977 -0.002922 0.402388 0.010728 14 H 0.001387 0.000230 -0.019094 -0.025716 0.399221 -0.006281 15 C -0.070997 -0.043246 -0.008054 -0.020813 0.007928 0.000764 16 H -0.014963 -0.013900 0.017449 0.001743 -0.001267 0.000136 17 H -0.018686 -0.003495 0.000361 -0.000116 0.001421 0.000173 18 H 0.001277 0.001267 -0.003807 -0.001500 0.001389 0.000152 19 O 0.011180 0.000230 0.049247 -0.023455 -0.000570 0.000010 20 O 0.025874 0.002991 0.004273 -0.012267 0.011539 0.001157 21 H 0.010849 0.004543 -0.017589 -0.010938 0.001842 -0.001261 13 14 15 16 17 18 1 H 0.000386 0.000927 0.034273 0.001390 0.002630 0.001222 2 C 0.000539 0.002211 -0.051264 -0.031922 0.009465 -0.004211 3 H 0.000149 -0.000064 -0.016789 -0.004226 0.000462 -0.002095 4 H -0.000082 0.000028 -0.047164 -0.005033 -0.005299 -0.005210 5 C 0.002620 -0.014251 -0.762031 0.016400 -0.078058 -0.039790 6 C 0.001230 0.003717 0.107815 -0.035405 -0.051284 0.014351 7 H -0.000335 0.001387 -0.070997 -0.014963 -0.018686 0.001277 8 H -0.001257 0.000230 -0.043246 -0.013900 -0.003495 0.001267 9 C -0.023977 -0.019094 -0.008054 0.017449 0.000361 -0.003807 10 H -0.002922 -0.025716 -0.020813 0.001743 -0.000116 -0.001500 11 C 0.402388 0.399221 0.007928 -0.001267 0.001421 0.001389 12 H 0.010728 -0.006281 0.000764 0.000136 0.000173 0.000152 13 H 0.341797 0.000630 -0.000433 -0.000144 -0.000052 0.000119 14 H 0.000630 0.348728 0.002339 -0.000029 0.000102 0.000056 15 C -0.000433 0.002339 7.051557 0.434997 0.463952 0.402608 16 H -0.000144 -0.000029 0.434997 0.404681 0.004677 -0.020457 17 H -0.000052 0.000102 0.463952 0.004677 0.381949 -0.003843 18 H 0.000119 0.000056 0.402608 -0.020457 -0.003843 0.390471 19 O -0.000127 0.000722 0.019144 -0.009759 0.011256 -0.009071 20 O 0.000316 0.000095 0.036297 0.000644 -0.007255 0.005763 21 H -0.000426 0.001295 -0.001350 -0.001856 0.001484 0.000542 19 20 21 1 H 0.034161 0.001425 0.001023 2 C 0.121371 0.017560 0.010991 3 H -0.004319 0.001357 0.000379 4 H 0.031272 -0.006024 0.000158 5 C -0.522090 -0.101950 -0.010706 6 C 0.129873 -0.097976 0.022156 7 H 0.011180 0.025874 0.010849 8 H 0.000230 0.002991 0.004543 9 C 0.049247 0.004273 -0.017589 10 H -0.023455 -0.012267 -0.010938 11 C -0.000570 0.011539 0.001842 12 H 0.000010 0.001157 -0.001261 13 H -0.000127 0.000316 -0.000426 14 H 0.000722 0.000095 0.001295 15 C 0.019144 0.036297 -0.001350 16 H -0.009759 0.000644 -0.001856 17 H 0.011256 -0.007255 0.001484 18 H -0.009071 0.005763 0.000542 19 O 8.892465 -0.139846 0.015965 20 O -0.139846 8.488571 0.187824 21 H 0.015965 0.187824 0.561533 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001857 0.005067 0.000606 -0.002196 -0.002947 0.000922 2 C 0.005067 0.021439 0.000181 -0.003870 -0.012648 0.008648 3 H 0.000606 0.000181 -0.001164 -0.000533 0.000137 -0.000242 4 H -0.002196 -0.003870 -0.000533 0.002038 0.003947 -0.000707 5 C -0.002947 -0.012648 0.000137 0.003947 0.002643 -0.005855 6 C 0.000922 0.008648 -0.000242 -0.000707 -0.005855 -0.038699 7 H -0.001352 -0.003753 0.000029 0.000132 0.004376 0.030941 8 H -0.000139 0.001701 -0.001059 0.000203 -0.003516 0.014187 9 C -0.006786 -0.013997 0.000083 0.002036 0.024753 -0.081595 10 H -0.003541 -0.003985 0.000128 0.000419 0.007110 0.019284 11 C 0.001450 0.000831 -0.000190 -0.000372 -0.003675 0.024554 12 H 0.000029 -0.000123 0.000001 -0.000027 0.000514 0.002119 13 H 0.000631 0.000514 -0.000024 -0.000078 -0.001056 0.005019 14 H -0.000075 0.000097 -0.000005 0.000008 -0.000323 -0.000618 15 C 0.000624 0.002455 0.001003 -0.000757 -0.001753 -0.008640 16 H 0.000106 0.000799 0.000421 0.000014 0.001402 -0.001895 17 H -0.000193 -0.000374 0.000052 0.000210 0.002882 0.000434 18 H 0.000462 0.000576 -0.000313 -0.000512 -0.002706 -0.000925 19 O -0.000823 -0.003500 -0.000035 0.000221 0.001862 0.009133 20 O 0.000329 0.000929 0.000006 -0.000170 0.001185 -0.000808 21 H -0.000246 -0.000517 -0.000010 0.000063 0.000824 -0.001744 7 8 9 10 11 12 1 H -0.001352 -0.000139 -0.006786 -0.003541 0.001450 0.000029 2 C -0.003753 0.001701 -0.013997 -0.003985 0.000831 -0.000123 3 H 0.000029 -0.001059 0.000083 0.000128 -0.000190 0.000001 4 H 0.000132 0.000203 0.002036 0.000419 -0.000372 -0.000027 5 C 0.004376 -0.003516 0.024753 0.007110 -0.003675 0.000514 6 C 0.030941 0.014187 -0.081595 0.019284 0.024554 0.002119 7 H 0.044777 0.001487 -0.050586 0.004205 -0.001413 -0.000548 8 H 0.001487 0.024487 0.009727 0.001202 -0.000935 -0.000062 9 C -0.050586 0.009727 1.333624 -0.057692 -0.080264 -0.007405 10 H 0.004205 0.001202 -0.057692 -0.070553 0.003307 -0.000153 11 C -0.001413 -0.000935 -0.080264 0.003307 -0.033745 0.005057 12 H -0.000548 -0.000062 -0.007405 -0.000153 0.005057 0.005196 13 H -0.000298 -0.000644 -0.026141 -0.001853 0.027461 0.001591 14 H -0.000345 -0.000059 0.011405 0.000892 -0.001201 0.001940 15 C -0.007808 -0.000950 0.002250 -0.001489 0.001603 0.000099 16 H -0.001211 0.000087 -0.000507 -0.000153 0.000308 -0.000017 17 H -0.000304 0.000324 -0.000718 -0.000189 0.000126 -0.000021 18 H -0.000451 -0.000252 0.001353 -0.000025 -0.000146 0.000016 19 O 0.001512 0.000302 -0.016519 0.001012 0.000456 -0.000149 20 O -0.001838 0.000584 0.003667 -0.001268 -0.000567 -0.000156 21 H -0.000734 -0.000072 0.008972 0.000236 -0.001011 -0.000040 13 14 15 16 17 18 1 H 0.000631 -0.000075 0.000624 0.000106 -0.000193 0.000462 2 C 0.000514 0.000097 0.002455 0.000799 -0.000374 0.000576 3 H -0.000024 -0.000005 0.001003 0.000421 0.000052 -0.000313 4 H -0.000078 0.000008 -0.000757 0.000014 0.000210 -0.000512 5 C -0.001056 -0.000323 -0.001753 0.001402 0.002882 -0.002706 6 C 0.005019 -0.000618 -0.008640 -0.001895 0.000434 -0.000925 7 H -0.000298 -0.000345 -0.007808 -0.001211 -0.000304 -0.000451 8 H -0.000644 -0.000059 -0.000950 0.000087 0.000324 -0.000252 9 C -0.026141 0.011405 0.002250 -0.000507 -0.000718 0.001353 10 H -0.001853 0.000892 -0.001489 -0.000153 -0.000189 -0.000025 11 C 0.027461 -0.001201 0.001603 0.000308 0.000126 -0.000146 12 H 0.001591 0.001940 0.000099 -0.000017 -0.000021 0.000016 13 H 0.030855 -0.001160 0.000285 0.000002 0.000023 0.000021 14 H -0.001160 0.000576 0.000026 0.000022 0.000016 -0.000018 15 C 0.000285 0.000026 0.012139 -0.000040 -0.002369 0.003058 16 H 0.000002 0.000022 -0.000040 -0.000739 -0.000994 0.001906 17 H 0.000023 0.000016 -0.002369 -0.000994 0.000532 -0.000107 18 H 0.000021 -0.000018 0.003058 0.001906 -0.000107 -0.001818 19 O -0.000089 0.000158 -0.001463 -0.000210 0.000193 -0.000119 20 O 0.000036 0.000040 0.000638 -0.000048 -0.000312 0.000341 21 H -0.000059 -0.000058 -0.000402 0.000060 0.000072 -0.000220 19 20 21 1 H -0.000823 0.000329 -0.000246 2 C -0.003500 0.000929 -0.000517 3 H -0.000035 0.000006 -0.000010 4 H 0.000221 -0.000170 0.000063 5 C 0.001862 0.001185 0.000824 6 C 0.009133 -0.000808 -0.001744 7 H 0.001512 -0.001838 -0.000734 8 H 0.000302 0.000584 -0.000072 9 C -0.016519 0.003667 0.008972 10 H 0.001012 -0.001268 0.000236 11 C 0.000456 -0.000567 -0.001011 12 H -0.000149 -0.000156 -0.000040 13 H -0.000089 0.000036 -0.000059 14 H 0.000158 0.000040 -0.000058 15 C -0.001463 0.000638 -0.000402 16 H -0.000210 -0.000048 0.000060 17 H 0.000193 -0.000312 0.000072 18 H -0.000119 0.000341 -0.000220 19 O 0.002487 -0.000557 0.000357 20 O -0.000557 0.002355 0.007201 21 H 0.000357 0.007201 -0.011602 Mulliken charges and spin densities: 1 2 1 H 0.280640 -0.006214 2 C -1.286314 0.000472 3 H 0.272730 -0.000928 4 H 0.269069 0.000068 5 C 2.149435 0.017157 6 C -0.425215 -0.026486 7 H 0.284270 0.016816 8 H 0.397401 0.046604 9 C -0.569288 1.055660 10 H 0.398275 -0.103105 11 C -1.065772 -0.058364 12 H 0.248418 0.007859 13 H 0.268853 0.035035 14 H 0.303747 0.011317 15 C -1.539532 -0.001493 16 H 0.256843 -0.000688 17 H 0.290157 -0.000718 18 H 0.270770 0.000120 19 O -0.607659 -0.005772 20 O -0.420369 0.011589 21 H 0.223540 0.001070 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.463875 -0.006602 5 C 2.149435 0.017157 6 C 0.256457 0.036934 9 C -0.171013 0.952555 11 C -0.244754 -0.004153 15 C -0.721763 -0.002778 19 O -0.607659 -0.005772 20 O -0.196829 0.012659 Electronic spatial extent (au): = 1183.3018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7101 Y= -1.4017 Z= 0.6998 Tot= 2.3193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8276 YY= -51.0722 ZZ= -51.4705 XY= -4.4787 XZ= 1.3019 YZ= 0.1207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2958 YY= 0.0513 ZZ= -0.3470 XY= -4.4787 XZ= 1.3019 YZ= 0.1207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4408 YYY= 11.0759 ZZZ= -3.4596 XYY= -5.1790 XXY= 0.0300 XXZ= -1.3885 XZZ= 0.1287 YZZ= 3.1148 YYZ= -0.7791 XYZ= 2.5715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5562 YYYY= -372.9689 ZZZZ= -248.9394 XXXY= 2.4995 XXXZ= -1.4633 YYYX= -9.1315 YYYZ= -11.0631 ZZZX= -0.8609 ZZZY= -0.2526 XXYY= -230.5469 XXZZ= -200.0718 YYZZ= -104.0239 XXYZ= 1.0544 YYXZ= 0.8021 ZZXY= -1.0179 N-N= 4.105707546104D+02 E-N=-1.723472623019D+03 KE= 3.841662889930D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00032 1.42446 0.50828 0.47515 2 C(13) -0.00031 -0.34310 -0.12243 -0.11445 3 H(1) 0.00004 0.16178 0.05773 0.05396 4 H(1) -0.00002 -0.06846 -0.02443 -0.02284 5 C(13) 0.00097 1.09485 0.39067 0.36520 6 C(13) -0.02606 -29.29454 -10.45302 -9.77161 7 H(1) 0.01762 78.76864 28.10661 26.27439 8 H(1) 0.02188 97.79055 34.89410 32.61942 9 C(13) 0.03727 41.89605 14.94955 13.97502 10 H(1) -0.01349 -60.30744 -21.51919 -20.11640 11 C(13) -0.02684 -30.17546 -10.76736 -10.06545 12 H(1) 0.01249 55.84711 19.92764 18.62859 13 H(1) 0.02700 120.70399 43.07018 40.26252 14 H(1) 0.00278 12.44378 4.44025 4.15080 15 C(13) -0.00100 -1.12447 -0.40124 -0.37508 16 H(1) -0.00001 -0.05707 -0.02036 -0.01904 17 H(1) 0.00010 0.43630 0.15568 0.14554 18 H(1) -0.00010 -0.46659 -0.16649 -0.15564 19 O(17) 0.00042 -0.25339 -0.09042 -0.08452 20 O(17) -0.00023 0.13888 0.04955 0.04632 21 H(1) -0.00052 -2.32677 -0.83025 -0.77613 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004032 -0.002339 -0.001693 2 Atom 0.005372 -0.003967 -0.001405 3 Atom 0.002085 0.000515 -0.002601 4 Atom 0.002761 -0.001470 -0.001291 5 Atom 0.011477 -0.005161 -0.006316 6 Atom 0.000799 0.003666 -0.004465 7 Atom -0.001176 -0.009493 0.010669 8 Atom -0.001091 -0.001410 0.002501 9 Atom -0.539069 1.062194 -0.523125 10 Atom -0.068124 0.002585 0.065538 11 Atom 0.009335 0.001156 -0.010491 12 Atom 0.005342 -0.008227 0.002885 13 Atom 0.009027 -0.002486 -0.006541 14 Atom 0.015930 -0.007176 -0.008755 15 Atom 0.002748 -0.000854 -0.001894 16 Atom 0.002482 -0.001510 -0.000972 17 Atom 0.002880 -0.001977 -0.000903 18 Atom 0.002445 -0.001166 -0.001279 19 Atom 0.010329 -0.006689 -0.003640 20 Atom 0.027127 -0.012008 -0.015118 21 Atom 0.004523 0.004645 -0.009168 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005468 -0.005327 0.003760 2 Atom -0.004025 0.001078 0.000307 3 Atom -0.003903 -0.000528 0.000137 4 Atom -0.001519 -0.001530 0.000429 5 Atom -0.003276 0.001788 -0.000342 6 Atom -0.006548 0.011073 -0.001917 7 Atom 0.001435 0.011240 0.002743 8 Atom -0.005320 0.007400 -0.009899 9 Atom 0.156534 0.019713 0.209986 10 Atom 0.009801 -0.026731 -0.001030 11 Atom 0.004600 -0.008178 0.000163 12 Atom -0.003828 -0.011829 0.002391 13 Atom 0.008026 -0.006499 -0.003674 14 Atom -0.003509 0.002831 0.000627 15 Atom -0.000740 0.001304 -0.000329 16 Atom -0.001066 0.002158 -0.000595 17 Atom 0.000661 0.002300 0.000302 18 Atom -0.000269 0.000651 -0.000079 19 Atom 0.000046 0.001741 -0.001609 20 Atom 0.011252 0.008379 0.001736 21 Atom 0.011003 0.000755 -0.001060 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -3.132 -1.117 -1.045 0.1805 0.8343 -0.5209 1 H(1) Bbb -0.0047 -2.528 -0.902 -0.843 0.6273 0.3103 0.7143 Bcc 0.0106 5.660 2.020 1.888 0.7576 -0.4557 -0.4674 Baa -0.0056 -0.747 -0.267 -0.249 0.3546 0.9213 -0.1597 2 C(13) Bbb -0.0014 -0.187 -0.067 -0.062 -0.0448 0.1874 0.9813 Bcc 0.0070 0.935 0.334 0.312 0.9339 -0.3408 0.1077 Baa -0.0029 -1.540 -0.549 -0.514 0.5025 0.5499 0.6671 3 H(1) Bbb -0.0024 -1.295 -0.462 -0.432 -0.3866 -0.5473 0.7423 Bcc 0.0053 2.834 1.011 0.945 0.7733 -0.6309 -0.0625 Baa -0.0020 -1.055 -0.376 -0.352 0.3742 0.8836 0.2815 4 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 0.1842 -0.3683 0.9113 Bcc 0.0038 2.001 0.714 0.667 0.9089 -0.2891 -0.3005 Baa -0.0065 -0.871 -0.311 -0.291 -0.0951 0.0216 0.9952 5 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 0.1868 0.9824 -0.0035 Bcc 0.0123 1.647 0.588 0.550 0.9778 -0.1856 0.0974 Baa -0.0136 -1.830 -0.653 -0.610 -0.6458 -0.1618 0.7461 6 C(13) Bbb 0.0000 -0.003 -0.001 -0.001 0.3283 0.8235 0.4627 Bcc 0.0137 1.832 0.654 0.611 0.6893 -0.5437 0.4788 Baa -0.0099 -5.262 -1.878 -1.755 0.0262 0.9889 -0.1464 7 H(1) Bbb -0.0079 -4.236 -1.512 -1.413 0.8582 -0.0974 -0.5040 Bcc 0.0178 9.498 3.389 3.168 0.5127 0.1125 0.8512 Baa -0.0096 -5.134 -1.832 -1.713 -0.1309 0.7273 0.6737 8 H(1) Bbb -0.0060 -3.187 -1.137 -1.063 0.8681 0.4123 -0.2764 Bcc 0.0156 8.322 2.969 2.776 0.4788 -0.5487 0.6853 Baa -0.5543 -74.385 -26.542 -24.812 0.9811 -0.1152 0.1553 9 C(13) Bbb -0.5504 -73.852 -26.352 -24.634 -0.1681 -0.1112 0.9795 Bcc 1.1047 148.237 52.895 49.447 0.0955 0.9871 0.1285 Baa -0.0744 -39.711 -14.170 -13.246 0.9751 -0.1216 0.1853 10 H(1) Bbb 0.0036 1.931 0.689 0.644 0.1114 0.9917 0.0646 Bcc 0.0708 37.779 13.481 12.602 -0.1916 -0.0423 0.9805 Baa -0.0136 -1.830 -0.653 -0.610 0.3543 -0.1204 0.9274 11 C(13) Bbb -0.0001 -0.014 -0.005 -0.005 -0.2643 0.9383 0.2228 Bcc 0.0137 1.843 0.658 0.615 0.8970 0.3240 -0.3006 Baa -0.0094 -5.010 -1.788 -1.671 0.4057 0.8876 0.2181 12 H(1) Bbb -0.0074 -3.952 -1.410 -1.318 0.5433 -0.4261 0.7234 Bcc 0.0168 8.962 3.198 2.989 0.7350 -0.1750 -0.6551 Baa -0.0091 -4.845 -1.729 -1.616 0.2290 0.2460 0.9418 13 H(1) Bbb -0.0066 -3.508 -1.252 -1.170 -0.4897 0.8653 -0.1069 Bcc 0.0157 8.353 2.980 2.786 0.8413 0.4367 -0.3186 Baa -0.0096 -5.122 -1.828 -1.709 -0.1599 -0.4576 0.8746 14 H(1) Bbb -0.0071 -3.809 -1.359 -1.271 0.0755 0.8778 0.4731 Bcc 0.0167 8.931 3.187 2.979 0.9842 -0.1416 0.1058 Baa -0.0022 -0.302 -0.108 -0.101 -0.2371 0.1021 0.9661 15 C(13) Bbb -0.0010 -0.134 -0.048 -0.045 0.2107 0.9762 -0.0515 Bcc 0.0032 0.436 0.155 0.145 0.9484 -0.1914 0.2529 Baa -0.0020 -1.083 -0.387 -0.361 -0.3593 0.2808 0.8900 16 H(1) Bbb -0.0018 -0.944 -0.337 -0.315 0.3184 0.9333 -0.1660 Bcc 0.0038 2.027 0.723 0.676 0.8772 -0.2237 0.4248 Baa -0.0021 -1.102 -0.393 -0.368 -0.1585 0.9857 0.0574 17 H(1) Bbb -0.0020 -1.061 -0.379 -0.354 -0.4109 -0.1188 0.9039 Bcc 0.0041 2.163 0.772 0.722 0.8978 0.1197 0.4239 Baa -0.0014 -0.744 -0.266 -0.248 -0.1545 0.1546 0.9758 18 H(1) Bbb -0.0012 -0.630 -0.225 -0.210 0.0982 0.9852 -0.1405 Bcc 0.0026 1.375 0.490 0.458 0.9831 -0.0741 0.1674 Baa -0.0074 0.536 0.191 0.179 -0.0424 0.9118 0.4085 19 O(17) Bbb -0.0031 0.227 0.081 0.076 -0.1156 -0.4106 0.9045 Bcc 0.0105 -0.763 -0.272 -0.254 0.9924 -0.0088 0.1228 Baa -0.0168 1.216 0.434 0.406 -0.2335 0.2036 0.9508 20 O(17) Bbb -0.0149 1.077 0.384 0.359 -0.2030 0.9461 -0.2524 Bcc 0.0317 -2.293 -0.818 -0.765 0.9509 0.2520 0.1796 Baa -0.0097 -5.163 -1.842 -1.722 -0.2542 0.2642 0.9304 21 H(1) Bbb -0.0059 -3.155 -1.126 -1.052 0.6624 -0.6534 0.3665 Bcc 0.0156 8.318 2.968 2.775 0.7048 0.7094 -0.0089 --------------------------------------------------------------------------------- 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 1 0.002166118 0.000641266 0.002862745 2 6 -0.000283343 0.000464764 0.001380554 3 1 -0.000018833 0.003603383 -0.001504324 4 1 -0.003271916 0.000224193 0.002014453 5 6 0.000086858 0.003845243 -0.003588346 6 6 0.000366117 -0.000390418 -0.000299800 7 1 0.000238529 -0.001863613 -0.003253943 8 1 0.000596927 0.003430818 -0.002141005 9 6 0.000175715 -0.001415296 0.001397753 10 1 -0.000343860 0.000044253 0.003562864 11 6 0.000187872 -0.000142229 0.000228573 12 1 0.001146492 -0.001933471 -0.003444565 13 1 0.002200268 0.003831430 -0.000907126 14 1 0.003003778 -0.001642810 0.002607151 15 6 -0.000727405 -0.000257923 -0.000613149 16 1 -0.000146188 0.002877517 -0.002708178 17 1 -0.000323600 -0.002951510 -0.002203291 18 1 -0.003784650 0.000034421 0.001034355 19 8 -0.003650439 0.007210417 0.013498583 20 8 -0.008304022 -0.012264770 -0.011562810 21 1 0.010685584 -0.003345666 0.003639507 ------------------------------------------------------------------- Cartesian Forces: Max 0.013498583 RMS 0.003907722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017619716 RMS 0.003222115 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00313 0.00345 0.00567 0.00820 Eigenvalues --- 0.00850 0.00881 0.01001 0.03720 0.04096 Eigenvalues --- 0.05355 0.05475 0.05597 0.05610 0.05674 Eigenvalues --- 0.05710 0.06936 0.07054 0.07171 0.09877 Eigenvalues --- 0.13202 0.15768 0.15884 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16812 0.21920 Eigenvalues --- 0.22035 0.25000 0.27985 0.29032 0.29254 Eigenvalues --- 0.32809 0.33002 0.33045 0.33055 0.33432 Eigenvalues --- 0.33625 0.34038 0.34157 0.34159 0.34196 Eigenvalues --- 0.34246 0.34300 0.34358 0.35168 0.37593 Eigenvalues --- 0.37952 0.52077 RFO step: Lambda=-3.05539964D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04238753 RMS(Int)= 0.00163996 Iteration 2 RMS(Cart)= 0.00167955 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06827 -0.00358 0.00000 -0.01033 -0.01033 2.05794 R2 2.07062 -0.00386 0.00000 -0.01121 -0.01121 2.05941 R3 2.06917 -0.00380 0.00000 -0.01100 -0.01100 2.05817 R4 2.89936 -0.00696 0.00000 -0.02371 -0.02371 2.87565 R5 2.92172 -0.00785 0.00000 -0.02773 -0.02773 2.89399 R6 2.89476 -0.00670 0.00000 -0.02265 -0.02265 2.87211 R7 2.74434 -0.01013 0.00000 -0.02649 -0.02649 2.71786 R8 2.08299 -0.00369 0.00000 -0.01095 -0.01095 2.07204 R9 2.09048 -0.00406 0.00000 -0.01220 -0.01220 2.07829 R10 2.82688 -0.00719 0.00000 -0.02170 -0.02170 2.80518 R11 2.05403 -0.00355 0.00000 -0.01002 -0.01002 2.04402 R12 2.82255 -0.00669 0.00000 -0.02004 -0.02004 2.80251 R13 2.07968 -0.00405 0.00000 -0.01194 -0.01194 2.06774 R14 2.08972 -0.00444 0.00000 -0.01331 -0.01331 2.07640 R15 2.07067 -0.00428 0.00000 -0.01241 -0.01241 2.05825 R16 2.07266 -0.00389 0.00000 -0.01134 -0.01134 2.06132 R17 2.06730 -0.00364 0.00000 -0.01051 -0.01051 2.05678 R18 2.07000 -0.00388 0.00000 -0.01124 -0.01124 2.05876 R19 2.74962 -0.01762 0.00000 -0.04649 -0.04649 2.70312 R20 1.84526 -0.01175 0.00000 -0.02242 -0.02242 1.82283 A1 1.89224 0.00063 0.00000 0.00342 0.00341 1.89566 A2 1.89241 0.00072 0.00000 0.00456 0.00455 1.89696 A3 1.94765 -0.00077 0.00000 -0.00491 -0.00492 1.94274 A4 1.89121 0.00059 0.00000 0.00396 0.00395 1.89516 A5 1.91326 -0.00054 0.00000 -0.00335 -0.00336 1.90990 A6 1.92585 -0.00057 0.00000 -0.00324 -0.00325 1.92260 A7 1.95327 -0.00013 0.00000 -0.00262 -0.00262 1.95065 A8 1.93944 0.00004 0.00000 0.00125 0.00123 1.94067 A9 1.77665 0.00035 0.00000 0.00546 0.00544 1.78210 A10 1.93657 -0.00013 0.00000 -0.00331 -0.00331 1.93326 A11 1.93468 -0.00041 0.00000 -0.00440 -0.00439 1.93029 A12 1.91748 0.00032 0.00000 0.00442 0.00440 1.92188 A13 1.90065 0.00038 0.00000 -0.00005 -0.00008 1.90058 A14 1.87427 0.00046 0.00000 0.00206 0.00206 1.87634 A15 2.01760 -0.00177 0.00000 -0.00977 -0.00979 2.00781 A16 1.82222 0.00013 0.00000 0.00724 0.00724 1.82946 A17 1.91310 0.00046 0.00000 -0.00002 -0.00005 1.91305 A18 1.92553 0.00053 0.00000 0.00229 0.00229 1.92782 A19 2.08318 0.00033 0.00000 0.00134 0.00133 2.08451 A20 2.10395 -0.00130 0.00000 -0.00555 -0.00556 2.09840 A21 2.08218 0.00098 0.00000 0.00538 0.00537 2.08756 A22 1.95039 -0.00074 0.00000 -0.00474 -0.00475 1.94564 A23 1.95278 -0.00090 0.00000 -0.00576 -0.00577 1.94700 A24 1.95447 -0.00025 0.00000 -0.00104 -0.00104 1.95342 A25 1.84854 0.00071 0.00000 0.00347 0.00346 1.85200 A26 1.88524 0.00063 0.00000 0.00434 0.00433 1.88958 A27 1.86680 0.00069 0.00000 0.00463 0.00463 1.87143 A28 1.92866 -0.00077 0.00000 -0.00528 -0.00530 1.92336 A29 1.92938 -0.00058 0.00000 -0.00345 -0.00345 1.92592 A30 1.92694 -0.00051 0.00000 -0.00270 -0.00271 1.92423 A31 1.89251 0.00060 0.00000 0.00283 0.00282 1.89533 A32 1.89302 0.00065 0.00000 0.00379 0.00378 1.89680 A33 1.89231 0.00069 0.00000 0.00523 0.00523 1.89754 A34 1.91282 -0.00356 0.00000 -0.01406 -0.01406 1.89876 A35 1.75226 -0.00097 0.00000 -0.00596 -0.00596 1.74629 D1 0.94390 -0.00007 0.00000 -0.00074 -0.00074 0.94316 D2 3.11963 -0.00030 0.00000 -0.00610 -0.00610 3.11353 D3 -1.12289 0.00027 0.00000 0.00249 0.00249 -1.12039 D4 -1.15261 0.00000 0.00000 0.00035 0.00034 -1.15226 D5 1.02312 -0.00024 0.00000 -0.00501 -0.00501 1.01811 D6 3.06379 0.00033 0.00000 0.00358 0.00358 3.06737 D7 3.04907 -0.00005 0.00000 -0.00044 -0.00044 3.04864 D8 -1.05838 -0.00029 0.00000 -0.00580 -0.00580 -1.06418 D9 0.98229 0.00029 0.00000 0.00279 0.00279 0.98508 D10 2.91682 0.00022 0.00000 0.00233 0.00232 2.91914 D11 0.95323 -0.00034 0.00000 -0.00709 -0.00709 0.94614 D12 -1.20428 -0.00016 0.00000 -0.00492 -0.00491 -1.20919 D13 0.73950 0.00036 0.00000 0.00514 0.00514 0.74464 D14 -1.22409 -0.00020 0.00000 -0.00427 -0.00427 -1.22836 D15 2.90158 -0.00002 0.00000 -0.00210 -0.00209 2.89949 D16 -1.39605 0.00034 0.00000 0.00486 0.00485 -1.39120 D17 2.92355 -0.00023 0.00000 -0.00456 -0.00456 2.91898 D18 0.76603 -0.00005 0.00000 -0.00239 -0.00238 0.76365 D19 -1.18117 0.00026 0.00000 0.00521 0.00521 -1.17596 D20 3.00686 0.00039 0.00000 0.00733 0.00733 3.01419 D21 0.91305 0.00023 0.00000 0.00478 0.00478 0.91783 D22 1.00395 0.00002 0.00000 0.00026 0.00026 1.00421 D23 -1.09121 0.00015 0.00000 0.00238 0.00238 -1.08883 D24 3.09817 0.00000 0.00000 -0.00017 -0.00017 3.09800 D25 -3.13372 -0.00037 0.00000 -0.00451 -0.00452 -3.13824 D26 1.05430 -0.00024 0.00000 -0.00239 -0.00240 1.05191 D27 -1.03950 -0.00039 0.00000 -0.00495 -0.00495 -1.04445 D28 3.10041 -0.00045 0.00000 -0.02429 -0.02430 3.07611 D29 1.02038 -0.00031 0.00000 -0.02227 -0.02227 0.99811 D30 -1.12625 -0.00008 0.00000 -0.01814 -0.01813 -1.14438 D31 0.15463 -0.00004 0.00000 -0.00576 -0.00577 0.14887 D32 3.11681 0.00008 0.00000 0.00229 0.00228 3.11909 D33 2.31020 -0.00048 0.00000 -0.01313 -0.01312 2.29708 D34 -1.01081 -0.00036 0.00000 -0.00507 -0.00507 -1.01588 D35 -1.97575 0.00023 0.00000 -0.00313 -0.00313 -1.97888 D36 0.98642 0.00035 0.00000 0.00492 0.00492 0.99134 D37 0.81028 -0.00012 0.00000 -0.00430 -0.00430 0.80598 D38 -1.25934 0.00008 0.00000 -0.00163 -0.00164 -1.26098 D39 2.92810 -0.00001 0.00000 -0.00283 -0.00283 2.92527 D40 -2.51063 -0.00007 0.00000 0.00334 0.00335 -2.50728 D41 1.70293 0.00013 0.00000 0.00601 0.00600 1.70894 D42 -0.39281 0.00004 0.00000 0.00481 0.00482 -0.38800 D43 -1.76232 0.00113 0.00000 0.12956 0.12956 -1.63276 Item Value Threshold Converged? Maximum Force 0.017620 0.000450 NO RMS Force 0.003222 0.000300 NO Maximum Displacement 0.244562 0.001800 NO RMS Displacement 0.041953 0.001200 NO Predicted change in Energy=-1.569752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.244761 -1.571019 -1.666678 2 6 0 1.019753 -1.536835 -0.902366 3 1 0 0.990296 -2.466999 -0.335286 4 1 0 1.989554 -1.459342 -1.391954 5 6 0 0.813684 -0.361514 0.041991 6 6 0 -0.591087 -0.362609 0.651827 7 1 0 -0.617869 0.351913 1.483095 8 1 0 -0.747585 -1.345223 1.120335 9 6 0 -1.689465 -0.060874 -0.300051 10 1 0 -1.473983 0.000216 -1.358254 11 6 0 -3.098675 -0.059852 0.161994 12 1 0 -3.211728 0.488959 1.101833 13 1 0 -3.459799 -1.078813 0.358561 14 1 0 -3.767797 0.383011 -0.574528 15 6 0 1.873847 -0.339125 1.130804 16 1 0 1.748767 -1.194566 1.795960 17 1 0 1.792738 0.572863 1.719296 18 1 0 2.868839 -0.383030 0.689263 19 8 0 0.983030 0.764578 -0.836495 20 8 0 0.729215 1.964944 -0.101081 21 1 0 -0.206136 2.090215 -0.300787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089015 0.000000 3 H 1.769522 1.089795 0.000000 4 H 1.769816 1.089136 1.769304 0.000000 5 C 2.169361 1.521727 2.146299 2.155016 0.000000 6 C 2.744880 2.527672 2.811338 3.469809 1.531432 7 H 3.789838 3.455372 3.720076 4.283130 2.152929 8 H 2.967015 2.692864 2.529317 3.717062 2.137305 9 C 2.808815 3.143422 3.601638 4.084501 2.544235 10 H 2.349040 2.964638 3.634045 3.758662 2.706466 11 C 4.099540 4.502864 4.770883 5.501218 3.925806 12 H 4.884208 5.101577 5.334792 6.088365 4.248590 13 H 4.250603 4.676121 4.712943 5.736249 4.344813 14 H 4.594742 5.168551 5.551508 6.099963 4.682349 15 C 3.463726 2.509535 2.730922 2.762714 1.519855 16 H 3.793892 2.815950 2.595491 3.207941 2.155171 17 H 4.296194 3.452744 3.755793 3.721354 2.155216 18 H 3.721231 2.698827 2.986897 2.502610 2.154782 19 O 2.586360 2.302648 3.270222 2.503487 1.438227 20 O 3.897285 3.604015 4.445800 3.870471 2.332383 21 H 3.933650 3.875589 4.711777 4.314054 2.677407 6 7 8 9 10 6 C 0.000000 7 H 1.096478 0.000000 8 H 1.099783 1.740313 0.000000 9 C 1.484435 2.120924 2.134054 0.000000 10 H 2.225213 2.988292 2.912261 1.081646 0.000000 11 C 2.572857 2.840644 2.845737 1.483024 2.225844 12 H 2.792030 2.625309 3.071899 2.141233 3.051337 13 H 2.971273 3.374629 2.829731 2.145706 2.838172 14 H 3.485884 3.762556 3.870534 2.142858 2.454046 15 C 2.511149 2.609652 2.807891 3.849929 4.185514 16 H 2.734247 2.844370 2.590548 4.183295 4.665050 17 H 2.774386 2.432208 3.238989 4.074938 4.524456 18 H 3.460188 3.650676 3.766983 4.675538 4.816566 19 O 2.442027 2.848450 3.357897 2.848047 2.625527 20 O 2.779851 2.631753 3.824919 3.161256 3.208539 21 H 2.659325 2.524571 3.756993 2.612939 2.663413 11 12 13 14 15 11 C 0.000000 12 H 1.094200 0.000000 13 H 1.098786 1.752685 0.000000 14 H 1.089182 1.769357 1.761376 0.000000 15 C 5.073712 5.152633 5.439787 5.937827 0.000000 16 H 5.239762 5.284182 5.404505 6.208095 1.090806 17 H 5.172179 5.043112 5.671753 6.018075 1.088404 18 H 5.999473 6.156612 6.375354 6.799186 1.089447 19 O 4.282170 4.629155 4.956307 4.773320 2.425280 20 O 4.338404 4.376822 5.198420 4.790594 2.852448 21 H 3.633694 3.683062 4.589532 3.959155 3.503923 16 17 18 19 20 16 H 0.000000 17 H 1.769637 0.000000 18 H 1.771420 1.769941 0.000000 19 O 3.369632 2.687834 2.683509 0.000000 20 O 3.823710 2.526409 3.273472 1.430432 0.000000 21 H 4.359792 3.221582 4.068490 1.859681 0.964602 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.262792 -1.578123 -1.653756 2 6 0 1.039122 -1.529052 -0.891616 3 1 0 1.022383 -2.455453 -0.317897 4 1 0 2.006738 -1.443212 -1.384128 5 6 0 0.820951 -0.349652 0.044904 6 6 0 -0.582249 -0.363557 0.658191 7 1 0 -0.615785 0.356474 1.484445 8 1 0 -0.725613 -1.344653 1.134025 9 6 0 -1.686491 -0.082021 -0.293090 10 1 0 -1.474288 -0.025827 -1.352227 11 6 0 -3.094506 -0.094913 0.172405 12 1 0 -3.212024 0.459143 1.108613 13 1 0 -3.442683 -1.116782 0.377067 14 1 0 -3.770740 0.334506 -0.565582 15 6 0 1.883345 -0.306590 1.130917 16 1 0 1.770309 -1.158745 1.802417 17 1 0 1.792496 0.608500 1.713137 18 1 0 2.877747 -0.341486 0.687248 19 8 0 0.974434 0.772150 -0.841944 20 8 0 0.707717 1.974526 -0.114421 21 1 0 -0.229567 2.086951 -0.312704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7182722 1.3986416 1.1914776 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.3278896994 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.3146614717 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004390 -0.001277 -0.006456 Ang= 0.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796230259 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000128806 -0.000129568 -0.000087785 2 6 -0.000142226 -0.001241042 0.000654060 3 1 0.000112453 -0.000200277 -0.000339389 4 1 -0.000032642 -0.000103288 -0.000109722 5 6 0.001527878 0.000300671 -0.003333795 6 6 -0.000513901 -0.000937827 0.000483622 7 1 -0.000323702 -0.000383572 0.000371508 8 1 -0.000227354 0.000293667 0.000101058 9 6 -0.000692878 -0.000008480 0.000019914 10 1 0.000090715 0.000151036 -0.000013103 11 6 -0.000512118 0.000316958 -0.000299442 12 1 -0.000017024 -0.000074579 0.000050968 13 1 0.000073613 0.000025250 0.000066468 14 1 -0.000168240 -0.000100884 0.000162820 15 6 0.000656637 -0.000229977 0.000521350 16 1 0.000120521 0.000064183 0.000059641 17 1 0.000158373 -0.000116942 0.000096802 18 1 0.000112310 -0.000039688 0.000215847 19 8 0.000190331 0.003340254 0.005599638 20 8 -0.000001173 -0.003233320 -0.004932107 21 1 -0.000540378 0.002307423 0.000711645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599638 RMS 0.001279030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007640855 RMS 0.001024597 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-03 DEPred=-1.57D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9765D-01 Trust test= 8.87D-01 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00313 0.00345 0.00625 0.00820 Eigenvalues --- 0.00850 0.00877 0.00996 0.03788 0.04103 Eigenvalues --- 0.05402 0.05521 0.05634 0.05652 0.05710 Eigenvalues --- 0.05728 0.06898 0.07081 0.07226 0.09781 Eigenvalues --- 0.13137 0.15580 0.15795 0.15879 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16300 0.16786 0.21962 Eigenvalues --- 0.22001 0.23472 0.28298 0.29142 0.30218 Eigenvalues --- 0.32812 0.32998 0.33037 0.33330 0.33525 Eigenvalues --- 0.33770 0.34066 0.34158 0.34182 0.34228 Eigenvalues --- 0.34283 0.34342 0.35039 0.35587 0.35852 Eigenvalues --- 0.39922 0.52644 RFO step: Lambda=-5.14743053D-04 EMin= 2.29629959D-03 Quartic linear search produced a step of -0.09587. Iteration 1 RMS(Cart)= 0.04245974 RMS(Int)= 0.00131576 Iteration 2 RMS(Cart)= 0.00150657 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 -0.00003 0.00099 -0.00298 -0.00199 2.05596 R2 2.05941 -0.00001 0.00107 -0.00318 -0.00211 2.05731 R3 2.05817 0.00001 0.00105 -0.00306 -0.00201 2.05616 R4 2.87565 0.00123 0.00227 -0.00286 -0.00058 2.87506 R5 2.89399 0.00248 0.00266 0.00018 0.00283 2.89682 R6 2.87211 0.00137 0.00217 -0.00217 0.00001 2.87212 R7 2.71786 0.00101 0.00254 -0.00506 -0.00252 2.71534 R8 2.07204 0.00004 0.00105 -0.00298 -0.00193 2.07012 R9 2.07829 -0.00019 0.00117 -0.00395 -0.00278 2.07551 R10 2.80518 0.00098 0.00208 -0.00342 -0.00133 2.80384 R11 2.04402 0.00004 0.00096 -0.00272 -0.00176 2.04226 R12 2.80251 0.00059 0.00192 -0.00404 -0.00212 2.80039 R13 2.06774 0.00001 0.00114 -0.00334 -0.00220 2.06554 R14 2.07640 -0.00004 0.00128 -0.00385 -0.00257 2.07383 R15 2.05825 -0.00005 0.00119 -0.00362 -0.00243 2.05582 R16 2.06132 -0.00003 0.00109 -0.00326 -0.00218 2.05915 R17 2.05678 -0.00006 0.00101 -0.00311 -0.00210 2.05468 R18 2.05876 0.00002 0.00108 -0.00312 -0.00204 2.05671 R19 2.70312 -0.00285 0.00446 -0.01993 -0.01548 2.68765 R20 1.82283 0.00068 0.00215 -0.00512 -0.00297 1.81986 A1 1.89566 -0.00029 -0.00033 -0.00007 -0.00040 1.89525 A2 1.89696 -0.00020 -0.00044 -0.00053 -0.00097 1.89599 A3 1.94274 0.00015 0.00047 -0.00063 -0.00016 1.94258 A4 1.89516 -0.00029 -0.00038 -0.00035 -0.00073 1.89443 A5 1.90990 0.00054 0.00032 0.00248 0.00281 1.91271 A6 1.92260 0.00006 0.00031 -0.00091 -0.00060 1.92200 A7 1.95065 -0.00037 0.00025 -0.00497 -0.00475 1.94591 A8 1.94067 -0.00020 -0.00012 -0.00459 -0.00473 1.93594 A9 1.78210 0.00026 -0.00052 0.00527 0.00476 1.78686 A10 1.93326 0.00006 0.00032 -0.00280 -0.00252 1.93075 A11 1.93029 0.00042 0.00042 0.00557 0.00600 1.93629 A12 1.92188 -0.00016 -0.00042 0.00232 0.00191 1.92379 A13 1.90058 0.00004 0.00001 0.00181 0.00182 1.90240 A14 1.87634 -0.00018 -0.00020 0.00084 0.00064 1.87698 A15 2.00781 0.00105 0.00094 0.00268 0.00362 2.01143 A16 1.82946 -0.00013 -0.00069 -0.00252 -0.00321 1.82624 A17 1.91305 -0.00053 0.00000 -0.00255 -0.00255 1.91050 A18 1.92782 -0.00034 -0.00022 -0.00067 -0.00089 1.92693 A19 2.08451 -0.00012 -0.00013 0.00005 -0.00008 2.08443 A20 2.09840 0.00012 0.00053 -0.00092 -0.00039 2.09800 A21 2.08756 0.00001 -0.00052 0.00195 0.00143 2.08899 A22 1.94564 -0.00002 0.00046 -0.00158 -0.00113 1.94451 A23 1.94700 -0.00016 0.00055 -0.00287 -0.00231 1.94469 A24 1.95342 0.00040 0.00010 0.00241 0.00251 1.95593 A25 1.85200 -0.00006 -0.00033 -0.00018 -0.00051 1.85149 A26 1.88958 -0.00010 -0.00042 0.00127 0.00085 1.89043 A27 1.87143 -0.00009 -0.00044 0.00101 0.00056 1.87200 A28 1.92336 0.00010 0.00051 -0.00115 -0.00064 1.92272 A29 1.92592 0.00023 0.00033 0.00040 0.00073 1.92665 A30 1.92423 0.00028 0.00026 0.00086 0.00112 1.92536 A31 1.89533 -0.00018 -0.00027 -0.00041 -0.00068 1.89465 A32 1.89680 -0.00021 -0.00036 -0.00031 -0.00067 1.89613 A33 1.89754 -0.00022 -0.00050 0.00060 0.00009 1.89764 A34 1.89876 0.00764 0.00135 0.02364 0.02499 1.92375 A35 1.74629 0.00422 0.00057 0.02212 0.02269 1.76898 D1 0.94316 0.00033 0.00007 0.00423 0.00429 0.94746 D2 3.11353 -0.00001 0.00058 -0.00655 -0.00596 3.10757 D3 -1.12039 -0.00015 -0.00024 -0.00300 -0.00324 -1.12363 D4 -1.15226 0.00024 -0.00003 0.00310 0.00306 -1.14921 D5 1.01811 -0.00010 0.00048 -0.00769 -0.00720 1.01091 D6 3.06737 -0.00024 -0.00034 -0.00414 -0.00448 3.06289 D7 3.04864 0.00022 0.00004 0.00254 0.00257 3.05121 D8 -1.06418 -0.00012 0.00056 -0.00824 -0.00768 -1.07186 D9 0.98508 -0.00026 -0.00027 -0.00469 -0.00496 0.98012 D10 2.91914 -0.00053 -0.00022 -0.05389 -0.05411 2.86504 D11 0.94614 -0.00030 0.00068 -0.05227 -0.05158 0.89456 D12 -1.20919 -0.00044 0.00047 -0.05389 -0.05341 -1.26261 D13 0.74464 -0.00004 -0.00049 -0.04216 -0.04266 0.70198 D14 -1.22836 0.00018 0.00041 -0.04054 -0.04013 -1.26849 D15 2.89949 0.00004 0.00020 -0.04216 -0.04196 2.85753 D16 -1.39120 -0.00017 -0.00047 -0.04702 -0.04749 -1.43869 D17 2.91898 0.00006 0.00044 -0.04539 -0.04496 2.87403 D18 0.76365 -0.00009 0.00023 -0.04702 -0.04679 0.71686 D19 -1.17596 0.00022 -0.00050 0.00458 0.00407 -1.17188 D20 3.01419 0.00025 -0.00070 0.00556 0.00486 3.01905 D21 0.91783 0.00020 -0.00046 0.00401 0.00355 0.92138 D22 1.00421 -0.00035 -0.00003 -0.00731 -0.00733 0.99688 D23 -1.08883 -0.00033 -0.00023 -0.00632 -0.00654 -1.09537 D24 3.09800 -0.00038 0.00002 -0.00787 -0.00786 3.09014 D25 -3.13824 0.00011 0.00043 -0.00056 -0.00013 -3.13837 D26 1.05191 0.00014 0.00023 0.00042 0.00065 1.05256 D27 -1.04445 0.00009 0.00047 -0.00113 -0.00066 -1.04511 D28 3.07611 -0.00014 0.00233 -0.02130 -0.01896 3.05716 D29 0.99811 -0.00005 0.00213 -0.02095 -0.01882 0.97929 D30 -1.14438 -0.00030 0.00174 -0.02277 -0.02103 -1.16541 D31 0.14887 -0.00011 0.00055 -0.00866 -0.00811 0.14076 D32 3.11909 -0.00005 -0.00022 -0.00121 -0.00142 3.11767 D33 2.29708 0.00029 0.00126 -0.00632 -0.00506 2.29202 D34 -1.01588 0.00034 0.00049 0.00114 0.00162 -1.01426 D35 -1.97888 -0.00037 0.00030 -0.01121 -0.01091 -1.98979 D36 0.99134 -0.00032 -0.00047 -0.00375 -0.00422 0.98712 D37 0.80598 -0.00012 0.00041 -0.00361 -0.00320 0.80279 D38 -1.26098 0.00008 0.00016 -0.00044 -0.00028 -1.26127 D39 2.92527 0.00003 0.00027 -0.00140 -0.00113 2.92414 D40 -2.50728 -0.00008 -0.00032 0.00367 0.00335 -2.50393 D41 1.70894 0.00012 -0.00058 0.00684 0.00627 1.71520 D42 -0.38800 0.00007 -0.00046 0.00588 0.00542 -0.38257 D43 -1.63276 -0.00099 -0.01242 -0.09074 -0.10316 -1.73592 Item Value Threshold Converged? Maximum Force 0.007641 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.243760 0.001800 NO RMS Displacement 0.042411 0.001200 NO Predicted change in Energy=-2.886304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.263398 -1.591224 -1.658276 2 6 0 1.034536 -1.545707 -0.892156 3 1 0 1.013115 -2.473281 -0.322617 4 1 0 2.003838 -1.460993 -1.379165 5 6 0 0.814439 -0.366961 0.044234 6 6 0 -0.593361 -0.386566 0.650529 7 1 0 -0.619957 0.289166 1.512335 8 1 0 -0.756597 -1.385788 1.076207 9 6 0 -1.690405 -0.037487 -0.285468 10 1 0 -1.474094 0.076732 -1.338136 11 6 0 -3.098134 -0.051753 0.177272 12 1 0 -3.206268 0.451085 1.141737 13 1 0 -3.460638 -1.076770 0.326503 14 1 0 -3.767241 0.426775 -0.534644 15 6 0 1.868418 -0.339281 1.138917 16 1 0 1.743964 -1.195047 1.801881 17 1 0 1.779219 0.570412 1.727730 18 1 0 2.865557 -0.377935 0.704451 19 8 0 0.980024 0.758701 -0.833339 20 8 0 0.695999 1.967999 -0.140736 21 1 0 -0.205452 2.144823 -0.429780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087965 0.000000 3 H 1.767508 1.088681 0.000000 4 H 1.767483 1.088072 1.767074 0.000000 5 C 2.168181 1.521418 2.147240 2.153519 0.000000 6 C 2.741499 2.524586 2.807518 3.466915 1.532932 7 H 3.790641 3.447562 3.696632 4.278800 2.154835 8 H 2.925747 2.666118 2.504243 3.695201 2.138021 9 C 2.848868 3.173027 3.639161 4.107308 2.547842 10 H 2.429701 3.020668 3.704059 3.802932 2.710202 11 C 4.127845 4.522669 4.797506 5.517117 3.927503 12 H 4.904048 5.109630 5.338487 6.095588 4.247328 13 H 4.251171 4.680985 4.731392 5.737371 4.342786 14 H 4.645527 5.203419 5.595274 6.130436 4.685820 15 C 3.459443 2.505211 2.724258 2.759948 1.519858 16 H 3.784405 2.807861 2.584862 3.202704 2.153849 17 H 4.293650 3.449104 3.748988 3.718852 2.154908 18 H 3.718304 2.695456 2.979410 2.501405 2.154783 19 O 2.591568 2.305803 3.272253 2.504629 1.436895 20 O 3.893346 3.609068 4.456301 3.873260 2.345268 21 H 3.960691 3.920634 4.777371 4.334075 2.752076 6 7 8 9 10 6 C 0.000000 7 H 1.095459 0.000000 8 H 1.098313 1.736188 0.000000 9 C 1.483729 2.117700 2.131683 0.000000 10 H 2.223764 2.983264 2.912528 1.080716 0.000000 11 C 2.570984 2.835485 2.840868 1.481902 2.224967 12 H 2.787513 2.617740 3.062561 2.138564 3.048006 13 H 2.966926 3.367706 2.823010 2.142042 2.836891 14 H 3.484203 3.756921 3.865773 2.142633 2.454925 15 C 2.510202 2.593530 2.826626 3.845149 4.181058 16 H 2.728065 2.806216 2.610707 4.182327 4.672582 17 H 2.775843 2.425189 3.268266 4.057191 4.497477 18 H 3.459349 3.639575 3.778091 4.674679 4.817826 19 O 2.447252 2.877948 3.355749 2.839941 2.596650 20 O 2.798666 2.698678 3.852126 3.120552 3.117685 21 H 2.779473 2.717919 3.877753 2.643555 2.590668 11 12 13 14 15 11 C 0.000000 12 H 1.093038 0.000000 13 H 1.097424 1.750329 0.000000 14 H 1.087896 1.767918 1.759610 0.000000 15 C 5.066959 5.135866 5.440840 5.928600 0.000000 16 H 5.233774 5.258359 5.410971 6.201857 1.089654 17 H 5.155539 5.021225 5.668575 5.991843 1.087290 18 H 5.995825 6.143740 6.375888 6.795360 1.088366 19 O 4.278965 4.639029 4.943042 4.768219 2.425820 20 O 4.309985 4.378750 5.173641 4.738253 2.887148 21 H 3.682535 3.787256 4.641859 3.955885 3.596181 16 17 18 19 20 16 H 0.000000 17 H 1.767368 0.000000 18 H 1.769179 1.768217 0.000000 19 O 3.368252 2.689469 2.685512 0.000000 20 O 3.857052 2.572505 3.305258 1.422242 0.000000 21 H 4.464892 3.327542 4.133023 1.868033 0.963030 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.312081 -1.528457 -1.704405 2 6 0 1.080101 -1.488544 -0.934846 3 1 0 1.079999 -2.433976 -0.395045 4 1 0 2.048174 -1.364869 -1.415928 5 6 0 0.829134 -0.345816 0.037728 6 6 0 -0.579171 -0.418883 0.638742 7 1 0 -0.624246 0.228305 1.521434 8 1 0 -0.718962 -1.434787 1.032047 9 6 0 -1.682232 -0.067047 -0.289115 10 1 0 -1.466331 0.085755 -1.336963 11 6 0 -3.090263 -0.130220 0.168586 12 1 0 -3.212871 0.338971 1.148157 13 1 0 -3.427992 -1.167970 0.284151 14 1 0 -3.769195 0.354253 -0.529880 15 6 0 1.879583 -0.327278 1.135992 16 1 0 1.774510 -1.206431 1.771127 17 1 0 1.766846 0.560827 1.753048 18 1 0 2.878372 -0.327864 0.703605 19 8 0 0.969237 0.810829 -0.803231 20 8 0 0.654182 1.990268 -0.073549 21 1 0 -0.250642 2.154206 -0.359633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7018293 1.4018781 1.1898958 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.1387533706 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.1255479517 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.016762 0.001682 -0.006525 Ang= -2.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.796253020 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000668681 -0.000004872 -0.000617263 2 6 0.000062766 0.000124650 -0.000400844 3 1 0.000078214 -0.000455843 0.000343652 4 1 0.000666236 -0.000128711 -0.000565181 5 6 -0.000508675 0.000690546 -0.000253211 6 6 -0.000199716 0.000571053 0.000287481 7 1 -0.000232008 0.000696243 0.000486474 8 1 -0.000180771 -0.000631436 0.000327954 9 6 -0.000157844 -0.000357039 -0.000293480 10 1 0.000303134 -0.000042169 -0.000857672 11 6 -0.000072681 0.000057050 -0.000091263 12 1 -0.000174398 0.000384987 0.000676802 13 1 -0.000433460 -0.000761601 0.000189783 14 1 -0.000592262 0.000276102 -0.000433788 15 6 0.000326043 0.000298808 0.000042623 16 1 -0.000044268 -0.000473285 0.000595996 17 1 0.000039677 0.000771302 0.000566168 18 1 0.000773252 -0.000015262 -0.000149340 19 8 0.000345077 0.000108287 -0.000966254 20 8 0.002421452 -0.000606066 0.001060145 21 1 -0.001751086 -0.000502743 0.000051218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421452 RMS 0.000589323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003897742 RMS 0.000672535 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-05 DEPred=-2.89D-04 R= 7.89D-02 Trust test= 7.89D-02 RLast= 1.85D-01 DXMaxT set to 2.49D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00312 0.00345 0.00786 0.00829 Eigenvalues --- 0.00849 0.00876 0.01259 0.03755 0.04291 Eigenvalues --- 0.05394 0.05520 0.05618 0.05652 0.05662 Eigenvalues --- 0.05695 0.06863 0.07066 0.07232 0.09742 Eigenvalues --- 0.13170 0.14019 0.15808 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16105 0.16162 0.16745 0.21916 Eigenvalues --- 0.22048 0.23966 0.28366 0.29145 0.29987 Eigenvalues --- 0.32733 0.32998 0.33035 0.33295 0.33519 Eigenvalues --- 0.33754 0.34065 0.34158 0.34184 0.34228 Eigenvalues --- 0.34281 0.34339 0.35056 0.35313 0.37354 Eigenvalues --- 0.39944 0.52995 RFO step: Lambda=-1.70018766D-04 EMin= 2.76796356D-03 Quartic linear search produced a step of -0.48243. Iteration 1 RMS(Cart)= 0.04129862 RMS(Int)= 0.00116209 Iteration 2 RMS(Cart)= 0.00126695 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 0.00091 0.00096 -0.00021 0.00075 2.05671 R2 2.05731 0.00057 0.00102 -0.00076 0.00026 2.05757 R3 2.05616 0.00084 0.00097 -0.00032 0.00065 2.05681 R4 2.87506 0.00114 0.00028 0.00171 0.00200 2.87706 R5 2.89682 0.00171 -0.00137 0.00554 0.00417 2.90099 R6 2.87212 0.00153 0.00000 0.00278 0.00278 2.87489 R7 2.71534 -0.00076 0.00121 -0.00259 -0.00138 2.71396 R8 2.07012 0.00082 0.00093 -0.00025 0.00068 2.07080 R9 2.07551 0.00073 0.00134 -0.00103 0.00031 2.07582 R10 2.80384 0.00124 0.00064 0.00101 0.00165 2.80549 R11 2.04226 0.00089 0.00085 -0.00008 0.00076 2.04302 R12 2.80039 0.00132 0.00102 0.00045 0.00147 2.80186 R13 2.06554 0.00079 0.00106 -0.00049 0.00057 2.06611 R14 2.07383 0.00088 0.00124 -0.00063 0.00061 2.07444 R15 2.05582 0.00077 0.00117 -0.00072 0.00045 2.05627 R16 2.05915 0.00074 0.00105 -0.00057 0.00048 2.05963 R17 2.05468 0.00095 0.00102 -0.00025 0.00077 2.05545 R18 2.05671 0.00077 0.00099 -0.00043 0.00055 2.05727 R19 2.68765 -0.00054 0.00747 -0.01247 -0.00500 2.68264 R20 1.81986 0.00153 0.00143 -0.00070 0.00073 1.82059 A1 1.89525 0.00008 0.00019 -0.00034 -0.00015 1.89511 A2 1.89599 -0.00014 0.00047 -0.00120 -0.00073 1.89526 A3 1.94258 -0.00013 0.00008 -0.00050 -0.00042 1.94216 A4 1.89443 -0.00013 0.00035 -0.00089 -0.00054 1.89390 A5 1.91271 -0.00010 -0.00135 0.00196 0.00061 1.91331 A6 1.92200 0.00042 0.00029 0.00091 0.00120 1.92320 A7 1.94591 -0.00039 0.00229 -0.00378 -0.00148 1.94443 A8 1.93594 0.00044 0.00228 -0.00147 0.00083 1.93677 A9 1.78686 0.00014 -0.00230 0.00368 0.00137 1.78823 A10 1.93075 0.00026 0.00121 -0.00073 0.00050 1.93125 A11 1.93629 0.00008 -0.00289 0.00402 0.00113 1.93741 A12 1.92379 -0.00055 -0.00092 -0.00142 -0.00234 1.92145 A13 1.90240 0.00011 -0.00088 0.00303 0.00214 1.90454 A14 1.87698 0.00010 -0.00031 -0.00013 -0.00044 1.87654 A15 2.01143 0.00000 -0.00175 0.00298 0.00123 2.01266 A16 1.82624 0.00003 0.00155 -0.00236 -0.00081 1.82544 A17 1.91050 0.00013 0.00123 -0.00049 0.00073 1.91124 A18 1.92693 -0.00036 0.00043 -0.00348 -0.00304 1.92389 A19 2.08443 -0.00025 0.00004 -0.00092 -0.00088 2.08355 A20 2.09800 0.00019 0.00019 0.00006 0.00025 2.09825 A21 2.08899 0.00006 -0.00069 0.00115 0.00046 2.08945 A22 1.94451 0.00005 0.00054 -0.00070 -0.00015 1.94436 A23 1.94469 0.00019 0.00112 -0.00117 -0.00006 1.94463 A24 1.95593 0.00014 -0.00121 0.00243 0.00122 1.95715 A25 1.85149 -0.00012 0.00025 -0.00081 -0.00056 1.85092 A26 1.89043 -0.00012 -0.00041 0.00020 -0.00021 1.89022 A27 1.87200 -0.00017 -0.00027 -0.00007 -0.00034 1.87165 A28 1.92272 0.00015 0.00031 0.00002 0.00033 1.92305 A29 1.92665 0.00009 -0.00035 0.00080 0.00045 1.92710 A30 1.92536 0.00020 -0.00054 0.00162 0.00108 1.92643 A31 1.89465 -0.00016 0.00033 -0.00122 -0.00089 1.89376 A32 1.89613 -0.00013 0.00032 -0.00076 -0.00044 1.89569 A33 1.89764 -0.00016 -0.00005 -0.00054 -0.00058 1.89705 A34 1.92375 -0.00390 -0.01206 0.01296 0.00090 1.92465 A35 1.76898 -0.00066 -0.01095 0.01638 0.00543 1.77441 D1 0.94746 -0.00019 -0.00207 -0.00348 -0.00555 0.94191 D2 3.10757 0.00018 0.00287 -0.00823 -0.00536 3.10221 D3 -1.12363 -0.00018 0.00156 -0.00852 -0.00696 -1.13059 D4 -1.14921 -0.00014 -0.00147 -0.00402 -0.00549 -1.15470 D5 1.01091 0.00024 0.00347 -0.00877 -0.00531 1.00560 D6 3.06289 -0.00012 0.00216 -0.00906 -0.00690 3.05599 D7 3.05121 -0.00017 -0.00124 -0.00470 -0.00594 3.04527 D8 -1.07186 0.00020 0.00370 -0.00946 -0.00576 -1.07762 D9 0.98012 -0.00016 0.00239 -0.00975 -0.00735 0.97277 D10 2.86504 0.00044 0.02610 0.02358 0.04968 2.91471 D11 0.89456 0.00031 0.02488 0.02492 0.04980 0.94436 D12 -1.26261 0.00070 0.02577 0.02749 0.05326 -1.20935 D13 0.70198 -0.00003 0.02058 0.02872 0.04930 0.75129 D14 -1.26849 -0.00017 0.01936 0.03006 0.04942 -1.21907 D15 2.85753 0.00023 0.02024 0.03263 0.05288 2.91041 D16 -1.43869 0.00043 0.02291 0.02825 0.05116 -1.38753 D17 2.87403 0.00029 0.02169 0.02959 0.05128 2.92530 D18 0.71686 0.00069 0.02257 0.03216 0.05474 0.77159 D19 -1.17188 -0.00003 -0.00196 -0.00210 -0.00407 -1.17595 D20 3.01905 0.00002 -0.00234 -0.00112 -0.00346 3.01559 D21 0.92138 0.00003 -0.00171 -0.00201 -0.00371 0.91767 D22 0.99688 -0.00004 0.00354 -0.00855 -0.00501 0.99187 D23 -1.09537 0.00001 0.00316 -0.00756 -0.00441 -1.09978 D24 3.09014 0.00002 0.00379 -0.00845 -0.00466 3.08548 D25 -3.13837 -0.00013 0.00006 -0.00492 -0.00485 3.13996 D26 1.05256 -0.00008 -0.00032 -0.00393 -0.00425 1.04831 D27 -1.04511 -0.00007 0.00032 -0.00482 -0.00450 -1.04961 D28 3.05716 0.00047 0.00914 0.01787 0.02702 3.08417 D29 0.97929 0.00082 0.00908 0.01836 0.02745 1.00673 D30 -1.16541 0.00081 0.01015 0.01752 0.02766 -1.13774 D31 0.14076 -0.00006 0.00391 -0.00393 -0.00002 0.14075 D32 3.11767 -0.00010 0.00069 -0.00185 -0.00116 3.11650 D33 2.29202 0.00018 0.00244 0.00188 0.00432 2.29634 D34 -1.01426 0.00014 -0.00078 0.00395 0.00317 -1.01109 D35 -1.98979 0.00009 0.00526 -0.00320 0.00206 -1.98773 D36 0.98712 0.00005 0.00204 -0.00112 0.00092 0.98803 D37 0.80279 0.00008 0.00154 0.00097 0.00252 0.80530 D38 -1.26127 0.00007 0.00014 0.00322 0.00336 -1.25791 D39 2.92414 0.00005 0.00054 0.00245 0.00300 2.92714 D40 -2.50393 0.00001 -0.00162 0.00286 0.00124 -2.50268 D41 1.71520 0.00001 -0.00302 0.00511 0.00209 1.71729 D42 -0.38257 -0.00001 -0.00262 0.00434 0.00172 -0.38085 D43 -1.73592 0.00164 0.04977 0.04532 0.09509 -1.64083 Item Value Threshold Converged? Maximum Force 0.003898 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.209073 0.001800 NO RMS Displacement 0.041645 0.001200 NO Predicted change in Energy=-1.946534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.240623 -1.570428 -1.662608 2 6 0 1.017455 -1.534474 -0.901181 3 1 0 0.991036 -2.463776 -0.334414 4 1 0 1.984305 -1.458358 -1.395206 5 6 0 0.814126 -0.355399 0.040288 6 6 0 -0.595104 -0.361048 0.649132 7 1 0 -0.628879 0.349513 1.482669 8 1 0 -0.749509 -1.343162 1.116323 9 6 0 -1.697815 -0.064858 -0.299733 10 1 0 -1.483486 0.003941 -1.357159 11 6 0 -3.105473 -0.073392 0.165844 12 1 0 -3.217972 0.472636 1.106368 13 1 0 -3.456001 -1.094626 0.363984 14 1 0 -3.782026 0.363467 -0.565912 15 6 0 1.871236 -0.343655 1.134280 16 1 0 1.735259 -1.197586 1.797763 17 1 0 1.796673 0.567149 1.724159 18 1 0 2.867709 -0.396917 0.699099 19 8 0 0.993782 0.771703 -0.831454 20 8 0 0.761971 1.981375 -0.125617 21 1 0 -0.167552 2.144793 -0.319143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088362 0.000000 3 H 1.767849 1.088818 0.000000 4 H 1.767623 1.088419 1.767124 0.000000 5 C 2.169114 1.522474 2.148710 2.155570 0.000000 6 C 2.739559 2.526014 2.811524 3.469404 1.535139 7 H 3.786156 3.455801 3.720284 4.287108 2.158617 8 H 2.958795 2.688695 2.527827 3.714134 2.139739 9 C 2.807439 3.145505 3.603600 4.086553 2.551446 10 H 2.354674 2.971421 3.641276 3.763687 2.713117 11 C 4.096427 4.502426 4.769233 5.500987 3.931736 12 H 4.878854 5.098782 5.330489 6.086896 4.252056 13 H 4.242463 4.669680 4.705153 5.729222 4.345713 14 H 4.596129 5.172002 5.552388 6.103880 4.691360 15 C 3.462146 2.508006 2.725202 2.766523 1.521327 16 H 3.787759 2.813012 2.589070 3.213266 2.155570 17 H 4.296594 3.452016 3.751437 3.724020 2.156830 18 H 3.722415 2.697847 2.976904 2.508620 2.157072 19 O 2.596852 2.307353 3.273436 2.504422 1.436165 20 O 3.905054 3.609428 4.455944 3.864935 2.343236 21 H 3.971696 3.908966 4.751996 4.332563 2.709952 6 7 8 9 10 6 C 0.000000 7 H 1.095820 0.000000 8 H 1.098479 1.736062 0.000000 9 C 1.484602 2.119265 2.130389 0.000000 10 H 2.224330 2.985699 2.910588 1.081121 0.000000 11 C 2.572599 2.836617 2.840122 1.482679 2.226289 12 H 2.789897 2.619192 3.064397 2.139368 3.049112 13 H 2.967183 3.365949 2.820085 2.142932 2.839013 14 H 3.486793 3.760215 3.865056 2.144353 2.457360 15 C 2.513663 2.617714 2.804931 3.856454 4.193119 16 H 2.729421 2.842876 2.580625 4.179540 4.664496 17 H 2.781696 2.447240 3.240647 4.087422 4.535545 18 H 3.463360 3.660228 3.762143 4.685290 4.829263 19 O 2.449453 2.857698 3.362373 2.868319 2.646257 20 O 2.815819 2.680302 3.857400 3.204361 3.235586 21 H 2.720220 2.585030 3.816421 2.687869 2.718898 11 12 13 14 15 11 C 0.000000 12 H 1.093338 0.000000 13 H 1.097747 1.750457 0.000000 14 H 1.088134 1.768217 1.759838 0.000000 15 C 5.077257 5.154332 5.434773 5.945590 0.000000 16 H 5.230646 5.272776 5.386604 6.201957 1.089907 17 H 5.183597 5.053441 5.674694 6.033887 1.087695 18 H 6.005659 6.160966 6.370903 6.811565 1.088659 19 O 4.302636 4.645801 4.971199 4.800574 2.424471 20 O 4.389093 4.431030 5.243355 4.843490 2.867677 21 H 3.713077 3.759422 4.666304 4.037133 3.530080 16 17 18 19 20 16 H 0.000000 17 H 1.767337 0.000000 18 H 1.769344 1.768414 0.000000 19 O 3.367591 2.686566 2.686982 0.000000 20 O 3.840895 2.548003 3.281854 1.419594 0.000000 21 H 4.390157 3.243798 4.087776 1.869902 0.963416 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.240571 -1.552861 -1.674995 2 6 0 1.017619 -1.524688 -0.913460 3 1 0 0.991657 -2.459917 -0.356507 4 1 0 1.984299 -1.443071 -1.406942 5 6 0 0.814207 -0.355659 0.040437 6 6 0 -0.594840 -0.368162 0.649604 7 1 0 -0.628585 0.333569 1.490589 8 1 0 -0.748802 -1.355191 1.106468 9 6 0 -1.697925 -0.062337 -0.295763 10 1 0 -1.483933 0.017665 -1.352469 11 6 0 -3.105442 -0.076214 0.170113 12 1 0 -3.217829 0.459840 1.116370 13 1 0 -3.455594 -1.099588 0.357588 14 1 0 -3.782348 0.368117 -0.556800 15 6 0 1.871639 -0.355111 1.134180 16 1 0 1.736124 -1.216026 1.788671 17 1 0 1.796971 0.549405 1.733644 18 1 0 2.867999 -0.403474 0.698168 19 8 0 0.993254 0.780619 -0.819436 20 8 0 0.761280 1.982716 -0.100827 21 1 0 -0.168351 2.147874 -0.292346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7009192 1.3909168 1.1822048 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.6493681441 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.6361539586 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.008941 -0.000829 0.012835 Ang= 1.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -386.796385549 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000236341 -0.000130260 -0.000436321 2 6 -0.000069304 0.000387990 -0.000296417 3 1 -0.000058741 -0.000348320 0.000359418 4 1 0.000483071 0.000028877 -0.000274537 5 6 0.000049748 -0.000081569 0.000653074 6 6 0.000190675 0.000241660 -0.000384501 7 1 0.000196136 0.000446661 0.000613306 8 1 0.000076976 -0.000556837 0.000385026 9 6 0.000256454 0.000367191 -0.000428425 10 1 0.000053400 0.000239526 -0.000424477 11 6 0.000141640 -0.000004541 -0.000011462 12 1 -0.000181030 0.000317283 0.000521129 13 1 -0.000308838 -0.000592261 0.000178769 14 1 -0.000346453 0.000222454 -0.000390374 15 6 -0.000207917 -0.000047215 0.000303077 16 1 0.000016474 -0.000405545 0.000393683 17 1 0.000023419 0.000478607 0.000290980 18 1 0.000476580 0.000024033 -0.000247582 19 8 -0.000294223 -0.000604198 -0.001735690 20 8 0.001196402 0.000034066 0.001665541 21 1 -0.001458128 -0.000017604 -0.000734216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735690 RMS 0.000505100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054688 RMS 0.000409618 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.33D-04 DEPred=-1.95D-04 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 4.1847D-01 5.6680D-01 Trust test= 6.81D-01 RLast= 1.89D-01 DXMaxT set to 4.18D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00293 0.00316 0.00345 0.00783 0.00837 Eigenvalues --- 0.00848 0.00877 0.01837 0.03916 0.04348 Eigenvalues --- 0.05381 0.05519 0.05620 0.05636 0.05653 Eigenvalues --- 0.05692 0.06947 0.07060 0.07246 0.09914 Eigenvalues --- 0.13179 0.15019 0.15830 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.16077 0.16360 0.17247 0.21942 Eigenvalues --- 0.22055 0.25008 0.28348 0.29151 0.29762 Eigenvalues --- 0.32720 0.32998 0.33035 0.33266 0.33535 Eigenvalues --- 0.33768 0.34066 0.34158 0.34183 0.34228 Eigenvalues --- 0.34287 0.34339 0.35011 0.35427 0.36547 Eigenvalues --- 0.40626 0.53115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.26264330D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75819 0.24181 Iteration 1 RMS(Cart)= 0.01508795 RMS(Int)= 0.00008091 Iteration 2 RMS(Cart)= 0.00010421 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 0.00048 -0.00018 0.00146 0.00128 2.05799 R2 2.05757 0.00049 -0.00006 0.00135 0.00128 2.05885 R3 2.05681 0.00056 -0.00016 0.00156 0.00141 2.05822 R4 2.87706 0.00046 -0.00048 0.00216 0.00168 2.87874 R5 2.90099 -0.00005 -0.00101 0.00171 0.00070 2.90169 R6 2.87489 0.00075 -0.00067 0.00280 0.00213 2.87702 R7 2.71396 -0.00004 0.00033 0.00048 0.00082 2.71478 R8 2.07080 0.00075 -0.00016 0.00187 0.00170 2.07250 R9 2.07582 0.00065 -0.00008 0.00175 0.00167 2.07749 R10 2.80549 0.00075 -0.00040 0.00243 0.00203 2.80752 R11 2.04302 0.00044 -0.00018 0.00136 0.00118 2.04420 R12 2.80186 0.00075 -0.00035 0.00242 0.00206 2.80392 R13 2.06611 0.00063 -0.00014 0.00170 0.00156 2.06767 R14 2.07444 0.00068 -0.00015 0.00190 0.00175 2.07619 R15 2.05627 0.00057 -0.00011 0.00160 0.00149 2.05777 R16 2.05963 0.00056 -0.00012 0.00154 0.00142 2.06105 R17 2.05545 0.00056 -0.00019 0.00160 0.00141 2.05686 R18 2.05727 0.00053 -0.00013 0.00151 0.00138 2.05864 R19 2.68264 0.00052 0.00121 0.00213 0.00334 2.68599 R20 1.82059 0.00155 -0.00018 0.00268 0.00250 1.82310 A1 1.89511 -0.00001 0.00004 -0.00010 -0.00006 1.89505 A2 1.89526 -0.00013 0.00018 -0.00050 -0.00033 1.89494 A3 1.94216 0.00029 0.00010 0.00099 0.00109 1.94325 A4 1.89390 0.00007 0.00013 -0.00015 -0.00002 1.89388 A5 1.91331 -0.00024 -0.00015 -0.00086 -0.00101 1.91230 A6 1.92320 0.00001 -0.00029 0.00059 0.00030 1.92350 A7 1.94443 0.00055 0.00036 0.00218 0.00254 1.94697 A8 1.93677 -0.00004 -0.00020 0.00195 0.00175 1.93852 A9 1.78823 -0.00023 -0.00033 -0.00119 -0.00152 1.78671 A10 1.93125 -0.00028 -0.00012 0.00006 -0.00007 1.93118 A11 1.93741 -0.00043 -0.00027 -0.00310 -0.00337 1.93404 A12 1.92145 0.00044 0.00057 -0.00001 0.00056 1.92201 A13 1.90454 -0.00008 -0.00052 -0.00074 -0.00125 1.90329 A14 1.87654 -0.00007 0.00011 -0.00013 -0.00002 1.87652 A15 2.01266 -0.00019 -0.00030 -0.00018 -0.00048 2.01218 A16 1.82544 -0.00004 0.00020 -0.00028 -0.00009 1.82535 A17 1.91124 0.00006 -0.00018 0.00011 -0.00007 1.91116 A18 1.92389 0.00034 0.00074 0.00120 0.00193 1.92582 A19 2.08355 0.00008 0.00021 0.00005 0.00026 2.08381 A20 2.09825 -0.00002 -0.00006 0.00033 0.00027 2.09852 A21 2.08945 -0.00005 -0.00011 -0.00016 -0.00027 2.08918 A22 1.94436 0.00014 0.00004 0.00066 0.00069 1.94505 A23 1.94463 0.00015 0.00001 0.00092 0.00093 1.94557 A24 1.95715 -0.00008 -0.00030 -0.00017 -0.00046 1.95669 A25 1.85092 -0.00011 0.00014 -0.00045 -0.00031 1.85061 A26 1.89022 -0.00006 0.00005 -0.00057 -0.00052 1.88970 A27 1.87165 -0.00005 0.00008 -0.00048 -0.00039 1.87126 A28 1.92305 0.00017 -0.00008 0.00101 0.00093 1.92398 A29 1.92710 0.00003 -0.00011 0.00021 0.00010 1.92721 A30 1.92643 -0.00010 -0.00026 -0.00010 -0.00036 1.92607 A31 1.89376 -0.00006 0.00022 -0.00029 -0.00007 1.89369 A32 1.89569 -0.00002 0.00011 -0.00017 -0.00006 1.89563 A33 1.89705 -0.00003 0.00014 -0.00069 -0.00055 1.89650 A34 1.92465 -0.00205 -0.00022 -0.00650 -0.00672 1.91794 A35 1.77441 -0.00085 -0.00131 -0.00342 -0.00473 1.76968 D1 0.94191 -0.00012 0.00134 -0.00220 -0.00086 0.94106 D2 3.10221 -0.00012 0.00130 0.00088 0.00218 3.10439 D3 -1.13059 0.00025 0.00168 0.00110 0.00278 -1.12781 D4 -1.15470 -0.00013 0.00133 -0.00214 -0.00081 -1.15551 D5 1.00560 -0.00013 0.00128 0.00094 0.00222 1.00783 D6 3.05599 0.00024 0.00167 0.00116 0.00282 3.05881 D7 3.04527 -0.00008 0.00144 -0.00179 -0.00035 3.04492 D8 -1.07762 -0.00008 0.00139 0.00129 0.00269 -1.07493 D9 0.97277 0.00029 0.00178 0.00151 0.00329 0.97605 D10 2.91471 -0.00001 -0.01201 -0.00356 -0.01557 2.89914 D11 0.94436 0.00012 -0.01204 -0.00281 -0.01485 0.92951 D12 -1.20935 -0.00014 -0.01288 -0.00414 -0.01702 -1.22637 D13 0.75129 -0.00014 -0.01192 -0.00770 -0.01962 0.73167 D14 -1.21907 -0.00002 -0.01195 -0.00694 -0.01889 -1.23796 D15 2.91041 -0.00028 -0.01279 -0.00828 -0.02106 2.88934 D16 -1.38753 -0.00022 -0.01237 -0.00558 -0.01795 -1.40548 D17 2.92530 -0.00009 -0.01240 -0.00483 -0.01723 2.90808 D18 0.77159 -0.00035 -0.01324 -0.00616 -0.01940 0.75219 D19 -1.17595 -0.00016 0.00098 -0.00294 -0.00195 -1.17790 D20 3.01559 -0.00022 0.00084 -0.00336 -0.00253 3.01306 D21 0.91767 -0.00014 0.00090 -0.00257 -0.00167 0.91600 D22 0.99187 0.00032 0.00121 0.00132 0.00253 0.99440 D23 -1.09978 0.00026 0.00107 0.00089 0.00196 -1.09782 D24 3.08548 0.00033 0.00113 0.00169 0.00281 3.08830 D25 3.13996 -0.00012 0.00117 -0.00258 -0.00141 3.13855 D26 1.04831 -0.00017 0.00103 -0.00301 -0.00198 1.04633 D27 -1.04961 -0.00010 0.00109 -0.00221 -0.00113 -1.05073 D28 3.08417 -0.00023 -0.00653 -0.00420 -0.01073 3.07345 D29 1.00673 -0.00054 -0.00664 -0.00463 -0.01127 0.99546 D30 -1.13774 -0.00019 -0.00669 -0.00258 -0.00927 -1.14701 D31 0.14075 0.00001 0.00000 -0.00231 -0.00230 0.13844 D32 3.11650 0.00005 0.00028 -0.00083 -0.00055 3.11595 D33 2.29634 -0.00020 -0.00104 -0.00334 -0.00438 2.29196 D34 -1.01109 -0.00016 -0.00077 -0.00186 -0.00263 -1.01372 D35 -1.98773 -0.00003 -0.00050 -0.00295 -0.00345 -1.99117 D36 0.98803 0.00001 -0.00022 -0.00147 -0.00169 0.98634 D37 0.80530 0.00002 -0.00061 0.00143 0.00082 0.80612 D38 -1.25791 -0.00003 -0.00081 0.00096 0.00014 -1.25777 D39 2.92714 -0.00001 -0.00072 0.00104 0.00032 2.92745 D40 -2.50268 0.00008 -0.00030 0.00293 0.00263 -2.50006 D41 1.71729 0.00003 -0.00050 0.00246 0.00195 1.71924 D42 -0.38085 0.00004 -0.00042 0.00254 0.00213 -0.37872 D43 -1.64083 -0.00037 -0.02299 0.01034 -0.01265 -1.65348 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.052620 0.001800 NO RMS Displacement 0.015098 0.001200 NO Predicted change in Energy=-4.435132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.249485 -1.581595 -1.663368 2 6 0 1.025398 -1.540683 -0.900286 3 1 0 1.002272 -2.469682 -0.331578 4 1 0 1.993201 -1.461200 -1.393556 5 6 0 0.815885 -0.361119 0.040654 6 6 0 -0.593809 -0.368556 0.649340 7 1 0 -0.623407 0.332284 1.492396 8 1 0 -0.752311 -1.356455 1.104897 9 6 0 -1.695218 -0.053332 -0.296578 10 1 0 -1.479617 0.031538 -1.353215 11 6 0 -3.104413 -0.062058 0.167821 12 1 0 -3.216305 0.471759 1.116354 13 1 0 -3.461053 -1.084897 0.351369 14 1 0 -3.778321 0.388639 -0.559142 15 6 0 1.873381 -0.339972 1.135698 16 1 0 1.742463 -1.192617 1.803078 17 1 0 1.794198 0.573299 1.722533 18 1 0 2.870767 -0.389171 0.700308 19 8 0 0.988050 0.765056 -0.834504 20 8 0 0.734126 1.971019 -0.126373 21 1 0 -0.194412 2.124644 -0.338367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089040 0.000000 3 H 1.768913 1.089497 0.000000 4 H 1.768569 1.089162 1.768269 0.000000 5 C 2.171189 1.523364 2.149264 2.157130 0.000000 6 C 2.744309 2.529240 2.815032 3.472739 1.535511 7 H 3.792587 3.457093 3.717624 4.288582 2.158686 8 H 2.952555 2.686066 2.526123 3.713633 2.140689 9 C 2.825876 3.158865 3.621660 4.097547 2.552273 10 H 2.384992 2.992010 3.668735 3.780259 2.714108 11 C 4.112284 4.514701 4.786534 5.511911 3.933745 12 H 4.894366 5.109677 5.342749 6.097124 4.255511 13 H 4.251349 4.680024 4.722850 5.738924 4.348862 14 H 4.617831 5.187907 5.574572 6.117893 4.693466 15 C 3.466040 2.511178 2.728991 2.769229 1.522454 16 H 3.794277 2.818423 2.595291 3.217681 2.157794 17 H 4.300469 3.455308 3.755829 3.726767 2.158460 18 H 3.725582 2.700605 2.980703 2.510704 2.158349 19 O 2.596009 2.306980 3.273633 2.505810 1.436598 20 O 3.901063 3.607746 4.453520 3.869257 2.339540 21 H 3.960919 3.903628 4.747624 4.330976 2.709866 6 7 8 9 10 6 C 0.000000 7 H 1.096720 0.000000 8 H 1.099363 1.737415 0.000000 9 C 1.485675 2.120826 2.133386 0.000000 10 H 2.225974 2.986812 2.915101 1.081744 0.000000 11 C 2.574671 2.839963 2.843582 1.483769 2.227616 12 H 2.793155 2.623733 3.068186 2.141448 3.051008 13 H 2.970356 3.370842 2.824683 2.145258 2.842204 14 H 3.489253 3.763703 3.869253 2.145599 2.458071 15 C 2.514834 2.610194 2.815749 3.855966 4.192291 16 H 2.732829 2.831817 2.595804 4.186189 4.673600 17 H 2.782339 2.440464 3.254249 4.079890 4.524554 18 H 3.465013 3.654745 3.771741 4.685594 4.829058 19 O 2.447275 2.863311 3.360200 2.856406 2.626117 20 O 2.799778 2.673717 3.846766 3.166809 3.188633 21 H 2.711297 2.597746 3.809503 2.645325 2.657585 11 12 13 14 15 11 C 0.000000 12 H 1.094164 0.000000 13 H 1.098672 1.751651 0.000000 14 H 1.088924 1.769197 1.760964 0.000000 15 C 5.078627 5.154045 5.443002 5.945174 0.000000 16 H 5.238744 5.275521 5.403300 6.209630 1.090659 17 H 5.178532 5.048059 5.678676 6.024376 1.088444 18 H 6.007772 6.161716 6.379478 6.811870 1.089388 19 O 4.293836 4.644187 4.962171 4.789135 2.426230 20 O 4.353657 4.404322 5.212138 4.801395 2.869043 21 H 3.675051 3.738994 4.631180 3.988340 3.538781 16 17 18 19 20 16 H 0.000000 17 H 1.768509 0.000000 18 H 1.770507 1.769264 0.000000 19 O 3.370232 2.687951 2.689333 0.000000 20 O 3.840328 2.548691 3.289246 1.421363 0.000000 21 H 4.397896 3.257077 4.097980 1.868916 0.964741 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.270374 -1.558394 -1.677205 2 6 0 1.045743 -1.517003 -0.913596 3 1 0 1.033549 -2.452595 -0.355455 4 1 0 2.012548 -1.420546 -1.405793 5 6 0 0.822347 -0.350726 0.040621 6 6 0 -0.587170 -0.381657 0.648979 7 1 0 -0.625026 0.309187 1.499919 8 1 0 -0.734035 -1.376452 1.093289 9 6 0 -1.692203 -0.068720 -0.293465 10 1 0 -1.477603 0.030652 -1.349042 11 6 0 -3.101202 -0.099298 0.170601 12 1 0 -3.219382 0.422381 1.125106 13 1 0 -3.445778 -1.128278 0.342494 14 1 0 -3.780361 0.351645 -0.551305 15 6 0 1.879508 -0.329544 1.135987 16 1 0 1.758630 -1.191179 1.793642 17 1 0 1.789571 0.576023 1.733122 18 1 0 2.877409 -0.362060 0.700212 19 8 0 0.981251 0.787244 -0.821694 20 8 0 0.713138 1.982030 -0.099979 21 1 0 -0.217142 2.127107 -0.310353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7049563 1.3933471 1.1853598 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.7404878061 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.7272749057 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000053 -0.000003 -0.005960 Ang= 0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796431003 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000079778 0.000040750 -0.000035265 2 6 -0.000054701 0.000075382 0.000147333 3 1 0.000008701 -0.000062549 0.000052824 4 1 0.000059464 0.000034511 -0.000018862 5 6 0.000058788 -0.000012308 -0.000119024 6 6 -0.000012286 -0.000146024 0.000071198 7 1 0.000053468 0.000055791 0.000037456 8 1 -0.000028914 -0.000049009 0.000036383 9 6 0.000026280 -0.000020578 -0.000061176 10 1 0.000049599 0.000064983 -0.000054424 11 6 0.000061597 -0.000051515 -0.000004583 12 1 -0.000019690 0.000056781 0.000058744 13 1 -0.000007995 -0.000053400 0.000039963 14 1 -0.000013240 0.000015619 -0.000058938 15 6 -0.000094214 -0.000083152 0.000019005 16 1 -0.000010941 -0.000055645 0.000045432 17 1 -0.000037096 0.000065046 -0.000022843 18 1 0.000054344 -0.000012061 -0.000056301 19 8 -0.000051396 0.000051480 -0.000100139 20 8 0.000346800 0.000035990 0.000151197 21 1 -0.000308789 0.000049908 -0.000127982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346800 RMS 0.000084703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333621 RMS 0.000062559 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.55D-05 DEPred=-4.44D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 7.0378D-01 1.8322D-01 Trust test= 1.02D+00 RLast= 6.11D-02 DXMaxT set to 4.18D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00301 0.00321 0.00344 0.00794 0.00837 Eigenvalues --- 0.00844 0.00876 0.01808 0.03916 0.04422 Eigenvalues --- 0.05406 0.05513 0.05617 0.05643 0.05685 Eigenvalues --- 0.05701 0.06972 0.07059 0.07235 0.09882 Eigenvalues --- 0.13199 0.15232 0.15831 0.15967 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16070 0.16123 0.16451 0.17358 0.21915 Eigenvalues --- 0.22050 0.26014 0.28376 0.29154 0.30435 Eigenvalues --- 0.32788 0.32982 0.33031 0.33320 0.33563 Eigenvalues --- 0.33840 0.34066 0.34144 0.34184 0.34225 Eigenvalues --- 0.34291 0.34315 0.35036 0.35441 0.36164 Eigenvalues --- 0.42255 0.51470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.61564672D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98235 0.00019 0.01745 Iteration 1 RMS(Cart)= 0.00346354 RMS(Int)= 0.00001006 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05799 0.00008 -0.00004 0.00033 0.00030 2.05829 R2 2.05885 0.00008 -0.00003 0.00032 0.00029 2.05914 R3 2.05822 0.00006 -0.00004 0.00029 0.00026 2.05848 R4 2.87874 -0.00017 -0.00006 -0.00044 -0.00050 2.87824 R5 2.90169 -0.00007 -0.00009 -0.00016 -0.00025 2.90145 R6 2.87702 -0.00007 -0.00009 -0.00006 -0.00015 2.87687 R7 2.71478 0.00015 0.00001 0.00036 0.00037 2.71514 R8 2.07250 0.00006 -0.00004 0.00031 0.00027 2.07277 R9 2.07749 0.00006 -0.00003 0.00031 0.00027 2.07777 R10 2.80752 -0.00002 -0.00006 0.00010 0.00003 2.80755 R11 2.04420 0.00007 -0.00003 0.00029 0.00025 2.04445 R12 2.80392 -0.00001 -0.00006 0.00014 0.00008 2.80399 R13 2.06767 0.00008 -0.00004 0.00035 0.00031 2.06798 R14 2.07619 0.00006 -0.00004 0.00031 0.00027 2.07646 R15 2.05777 0.00005 -0.00003 0.00026 0.00023 2.05800 R16 2.06105 0.00007 -0.00003 0.00031 0.00028 2.06133 R17 2.05686 0.00005 -0.00004 0.00025 0.00021 2.05707 R18 2.05864 0.00007 -0.00003 0.00031 0.00028 2.05892 R19 2.68599 0.00008 0.00003 0.00029 0.00032 2.68631 R20 1.82310 0.00033 -0.00006 0.00079 0.00074 1.82383 A1 1.89505 0.00004 0.00000 0.00026 0.00027 1.89532 A2 1.89494 0.00004 0.00002 0.00015 0.00017 1.89510 A3 1.94325 -0.00007 -0.00001 -0.00040 -0.00041 1.94283 A4 1.89388 0.00002 0.00001 0.00016 0.00017 1.89405 A5 1.91230 0.00001 0.00001 0.00000 0.00001 1.91231 A6 1.92350 -0.00003 -0.00003 -0.00015 -0.00018 1.92333 A7 1.94697 -0.00006 -0.00002 -0.00055 -0.00057 1.94640 A8 1.93852 0.00003 -0.00005 0.00013 0.00008 1.93860 A9 1.78671 0.00000 0.00000 0.00011 0.00012 1.78683 A10 1.93118 -0.00001 -0.00001 -0.00022 -0.00023 1.93095 A11 1.93404 0.00004 0.00004 0.00023 0.00027 1.93431 A12 1.92201 0.00000 0.00003 0.00034 0.00037 1.92238 A13 1.90329 0.00002 -0.00002 -0.00010 -0.00012 1.90317 A14 1.87652 0.00008 0.00001 0.00030 0.00031 1.87683 A15 2.01218 -0.00022 -0.00001 -0.00112 -0.00113 2.01105 A16 1.82535 -0.00002 0.00002 0.00028 0.00030 1.82565 A17 1.91116 0.00011 -0.00001 0.00062 0.00061 1.91177 A18 1.92582 0.00005 0.00002 0.00014 0.00016 1.92598 A19 2.08381 -0.00001 0.00001 -0.00014 -0.00013 2.08368 A20 2.09852 -0.00003 -0.00001 -0.00014 -0.00015 2.09838 A21 2.08918 0.00005 0.00000 0.00026 0.00025 2.08943 A22 1.94505 0.00002 -0.00001 0.00014 0.00013 1.94518 A23 1.94557 0.00001 -0.00002 0.00012 0.00011 1.94567 A24 1.95669 -0.00004 -0.00001 -0.00029 -0.00030 1.95639 A25 1.85061 -0.00001 0.00002 -0.00004 -0.00002 1.85059 A26 1.88970 0.00001 0.00001 -0.00003 -0.00002 1.88968 A27 1.87126 0.00002 0.00001 0.00011 0.00012 1.87138 A28 1.92398 0.00002 -0.00002 0.00029 0.00026 1.92424 A29 1.92721 -0.00008 -0.00001 -0.00055 -0.00056 1.92665 A30 1.92607 -0.00003 -0.00001 -0.00023 -0.00024 1.92583 A31 1.89369 0.00004 0.00002 0.00025 0.00027 1.89396 A32 1.89563 0.00001 0.00001 0.00016 0.00017 1.89580 A33 1.89650 0.00004 0.00002 0.00009 0.00011 1.89662 A34 1.91794 0.00011 0.00010 -0.00030 -0.00020 1.91774 A35 1.76968 -0.00006 -0.00001 -0.00076 -0.00077 1.76891 D1 0.94106 0.00002 0.00011 -0.00110 -0.00099 0.94006 D2 3.10439 -0.00002 0.00006 -0.00170 -0.00165 3.10275 D3 -1.12781 0.00000 0.00007 -0.00118 -0.00111 -1.12892 D4 -1.15551 0.00002 0.00011 -0.00117 -0.00106 -1.15657 D5 1.00783 -0.00002 0.00005 -0.00177 -0.00172 1.00611 D6 3.05881 0.00000 0.00007 -0.00126 -0.00118 3.05763 D7 3.04492 0.00001 0.00011 -0.00128 -0.00117 3.04375 D8 -1.07493 -0.00003 0.00005 -0.00188 -0.00183 -1.07676 D9 0.97605 -0.00001 0.00007 -0.00136 -0.00129 0.97476 D10 2.89914 0.00001 -0.00059 0.00348 0.00288 2.90203 D11 0.92951 -0.00002 -0.00061 0.00305 0.00244 0.93195 D12 -1.22637 0.00001 -0.00063 0.00340 0.00277 -1.22360 D13 0.73167 0.00003 -0.00051 0.00387 0.00336 0.73502 D14 -1.23796 0.00000 -0.00053 0.00344 0.00291 -1.23505 D15 2.88934 0.00003 -0.00055 0.00380 0.00325 2.89259 D16 -1.40548 0.00001 -0.00058 0.00343 0.00286 -1.40262 D17 2.90808 -0.00002 -0.00059 0.00300 0.00241 2.91049 D18 0.75219 0.00001 -0.00061 0.00336 0.00274 0.75494 D19 -1.17790 0.00002 0.00011 -0.00166 -0.00156 -1.17946 D20 3.01306 0.00001 0.00010 -0.00181 -0.00170 3.01136 D21 0.91600 0.00003 0.00009 -0.00142 -0.00133 0.91467 D22 0.99440 -0.00004 0.00004 -0.00244 -0.00240 0.99200 D23 -1.09782 -0.00005 0.00004 -0.00259 -0.00255 -1.10037 D24 3.08830 -0.00003 0.00003 -0.00220 -0.00217 3.08612 D25 3.13855 0.00000 0.00011 -0.00206 -0.00195 3.13660 D26 1.04633 -0.00001 0.00011 -0.00221 -0.00210 1.04423 D27 -1.05073 0.00001 0.00010 -0.00183 -0.00173 -1.05246 D28 3.07345 -0.00002 -0.00028 0.00125 0.00097 3.07441 D29 0.99546 0.00003 -0.00028 0.00172 0.00144 0.99690 D30 -1.14701 0.00002 -0.00032 0.00161 0.00129 -1.14572 D31 0.13844 -0.00001 0.00004 -0.00199 -0.00194 0.13650 D32 3.11595 -0.00001 0.00003 -0.00208 -0.00205 3.11391 D33 2.29196 -0.00005 0.00000 -0.00245 -0.00245 2.28951 D34 -1.01372 -0.00005 -0.00001 -0.00254 -0.00255 -1.01627 D35 -1.99117 0.00001 0.00002 -0.00168 -0.00165 -1.99282 D36 0.98634 0.00001 0.00001 -0.00177 -0.00176 0.98458 D37 0.80612 0.00003 -0.00006 0.00282 0.00276 0.80888 D38 -1.25777 0.00002 -0.00006 0.00269 0.00263 -1.25513 D39 2.92745 0.00002 -0.00006 0.00267 0.00261 2.93007 D40 -2.50006 0.00002 -0.00007 0.00269 0.00262 -2.49744 D41 1.71924 0.00002 -0.00007 0.00256 0.00249 1.72174 D42 -0.37872 0.00002 -0.00007 0.00254 0.00247 -0.37625 D43 -1.65348 -0.00008 -0.00144 -0.00924 -0.01067 -1.66416 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.014542 0.001800 NO RMS Displacement 0.003467 0.001200 NO Predicted change in Energy=-1.637474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.245361 -1.579196 -1.662212 2 6 0 1.022892 -1.539358 -0.900496 3 1 0 1.000411 -2.468763 -0.332128 4 1 0 1.989965 -1.459764 -1.395474 5 6 0 0.815514 -0.360382 0.041228 6 6 0 -0.593687 -0.367477 0.650731 7 1 0 -0.623034 0.335003 1.492617 8 1 0 -0.751882 -1.354825 1.107937 9 6 0 -1.694722 -0.054249 -0.296313 10 1 0 -1.478134 0.030528 -1.352893 11 6 0 -3.104303 -0.065081 0.166996 12 1 0 -3.218423 0.471275 1.114022 13 1 0 -3.458774 -1.088350 0.353171 14 1 0 -3.778527 0.382083 -0.562035 15 6 0 1.873399 -0.341451 1.135828 16 1 0 1.740789 -1.193526 1.803845 17 1 0 1.796342 0.572594 1.721945 18 1 0 2.870539 -0.393113 0.699791 19 8 0 0.988189 0.766429 -0.833328 20 8 0 0.737335 1.972183 -0.123411 21 1 0 -0.188892 2.132339 -0.342341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089199 0.000000 3 H 1.769337 1.089652 0.000000 4 H 1.768914 1.089298 1.768616 0.000000 5 C 2.170781 1.523099 2.149151 2.156871 0.000000 6 C 2.742621 2.528425 2.814704 3.472075 1.535380 7 H 3.790938 3.456774 3.718383 4.288359 2.158590 8 H 2.952720 2.686573 2.526890 3.714270 2.140914 9 C 2.820473 3.155315 3.618688 4.093965 2.551261 10 H 2.378513 2.987362 3.664915 3.774983 2.712416 11 C 4.105946 4.510739 4.782833 5.507996 3.932936 12 H 4.889755 5.107805 5.341698 6.095391 4.256194 13 H 4.245387 4.675512 4.717998 5.734498 4.347043 14 H 4.609629 5.182674 5.569419 6.112489 4.692589 15 C 3.465768 2.510968 2.728087 2.769784 1.522376 16 H 3.794548 2.819296 2.595529 3.220033 2.158027 17 H 4.299798 3.454817 3.755340 3.726429 2.158073 18 H 3.725240 2.699740 2.978348 2.510635 2.158218 19 O 2.596305 2.307025 3.273807 2.505094 1.436791 20 O 3.901569 3.607814 4.453624 3.868525 2.339675 21 H 3.963096 3.906573 4.752335 4.331249 2.714704 6 7 8 9 10 6 C 0.000000 7 H 1.096865 0.000000 8 H 1.099508 1.737843 0.000000 9 C 1.485692 2.121392 2.133626 0.000000 10 H 2.226020 2.986776 2.915875 1.081878 0.000000 11 C 2.574614 2.841485 2.843008 1.483809 2.227921 12 H 2.794170 2.626395 3.068958 2.141701 3.050989 13 H 2.969330 3.371304 2.822755 2.145477 2.843498 14 H 3.489391 3.765760 3.868622 2.145516 2.457816 15 C 2.514460 2.610951 2.814214 3.855516 4.191047 16 H 2.731631 2.832123 2.593013 4.184656 4.671699 17 H 2.782710 2.441807 3.253521 4.080910 4.524451 18 H 3.464668 3.655650 3.770067 4.684940 4.827415 19 O 2.447551 2.862200 3.360963 2.856556 2.625690 20 O 2.800879 2.672547 3.847462 3.170366 3.192170 21 H 2.720135 2.604989 3.818452 2.655336 2.664764 11 12 13 14 15 11 C 0.000000 12 H 1.094330 0.000000 13 H 1.098813 1.751882 0.000000 14 H 1.089045 1.769417 1.761254 0.000000 15 C 5.078635 5.156322 5.440816 5.945629 0.000000 16 H 5.237135 5.276476 5.399164 6.208283 1.090808 17 H 5.180813 5.052496 5.678779 6.027606 1.088554 18 H 6.007513 6.163945 6.376810 6.811991 1.089535 19 O 4.294246 4.644876 4.962204 4.789876 2.426638 20 O 4.358091 4.408173 5.215488 4.807683 2.868663 21 H 3.686150 3.749425 4.642058 3.999643 3.543680 16 17 18 19 20 16 H 0.000000 17 H 1.768890 0.000000 18 H 1.770856 1.769545 0.000000 19 O 3.370832 2.687025 2.690396 0.000000 20 O 3.839654 2.546701 3.289809 1.421532 0.000000 21 H 4.403539 3.261171 4.101715 1.868770 0.965130 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.262368 -1.557027 -1.676336 2 6 0 1.039779 -1.517957 -0.914457 3 1 0 1.026729 -2.453794 -0.356445 4 1 0 2.005815 -1.423301 -1.408811 5 6 0 0.821131 -0.351625 0.040370 6 6 0 -0.587680 -0.379438 0.650179 7 1 0 -0.623631 0.313323 1.499827 8 1 0 -0.735910 -1.373321 1.096434 9 6 0 -1.692149 -0.066624 -0.292995 10 1 0 -1.476843 0.032024 -1.348634 11 6 0 -3.101363 -0.096554 0.170588 12 1 0 -3.220397 0.428093 1.123549 13 1 0 -3.445615 -1.125286 0.345488 14 1 0 -3.780278 0.351984 -0.553227 15 6 0 1.879226 -0.334382 1.134796 16 1 0 1.755328 -1.195095 1.793343 17 1 0 1.793370 0.572289 1.731055 18 1 0 2.876650 -0.371324 0.697911 19 8 0 0.982290 0.786485 -0.821664 20 8 0 0.719808 1.981737 -0.098319 21 1 0 -0.208047 2.135139 -0.315177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7040806 1.3934626 1.1852817 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.7219828747 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.7087716463 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 -0.000166 0.000941 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796432306 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000034348 -0.000015093 0.000019777 2 6 0.000005954 -0.000011079 -0.000013677 3 1 0.000003413 0.000023884 -0.000018231 4 1 -0.000017263 -0.000009293 0.000007878 5 6 -0.000020211 -0.000047378 -0.000011620 6 6 -0.000040951 -0.000030893 0.000014422 7 1 0.000018584 0.000001242 -0.000040774 8 1 -0.000005077 0.000042308 -0.000014924 9 6 -0.000040954 -0.000052318 0.000006668 10 1 0.000000115 0.000085234 0.000055383 11 6 -0.000007691 -0.000019649 -0.000040973 12 1 -0.000001282 0.000009463 -0.000024263 13 1 0.000026185 0.000030013 0.000023758 14 1 0.000008953 -0.000020348 0.000015638 15 6 0.000030669 0.000016597 -0.000006662 16 1 -0.000005464 0.000032511 -0.000036127 17 1 -0.000001728 -0.000019851 -0.000014938 18 1 -0.000005688 -0.000001467 0.000021658 19 8 0.000040694 -0.000051533 0.000053031 20 8 -0.000141034 0.000070560 -0.000059310 21 1 0.000118427 -0.000032909 0.000063285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141034 RMS 0.000038435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133187 RMS 0.000024941 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.30D-06 DEPred=-1.64D-06 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 7.0378D-01 5.3459D-02 Trust test= 7.96D-01 RLast= 1.78D-02 DXMaxT set to 4.18D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00295 0.00330 0.00366 0.00588 0.00834 Eigenvalues --- 0.00875 0.01026 0.01854 0.03903 0.04522 Eigenvalues --- 0.05399 0.05516 0.05623 0.05647 0.05691 Eigenvalues --- 0.05758 0.07019 0.07056 0.07254 0.09851 Eigenvalues --- 0.13182 0.15210 0.15778 0.15935 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16050 Eigenvalues --- 0.16087 0.16160 0.16664 0.17365 0.22017 Eigenvalues --- 0.22680 0.25830 0.28382 0.29264 0.30692 Eigenvalues --- 0.32929 0.33011 0.33023 0.33308 0.33544 Eigenvalues --- 0.33880 0.34075 0.34161 0.34194 0.34228 Eigenvalues --- 0.34300 0.34358 0.35068 0.35817 0.37341 Eigenvalues --- 0.42165 0.53991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.79150716D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80205 0.21864 -0.02074 0.00006 Iteration 1 RMS(Cart)= 0.00182637 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05829 -0.00004 -0.00003 0.00006 0.00003 2.05832 R2 2.05914 -0.00003 -0.00003 0.00007 0.00004 2.05918 R3 2.05848 -0.00002 -0.00002 0.00008 0.00006 2.05854 R4 2.87824 0.00002 0.00013 -0.00020 -0.00007 2.87817 R5 2.90145 0.00004 0.00006 0.00007 0.00013 2.90158 R6 2.87687 -0.00001 0.00007 -0.00007 0.00000 2.87687 R7 2.71514 -0.00004 -0.00006 0.00008 0.00002 2.71516 R8 2.07277 -0.00003 -0.00002 0.00006 0.00004 2.07282 R9 2.07777 -0.00004 -0.00002 0.00002 0.00000 2.07777 R10 2.80755 -0.00001 0.00004 0.00002 0.00005 2.80760 R11 2.04445 -0.00005 -0.00003 0.00002 0.00000 2.04445 R12 2.80399 -0.00003 0.00003 -0.00004 -0.00001 2.80398 R13 2.06798 -0.00002 -0.00003 0.00012 0.00009 2.06807 R14 2.07646 -0.00003 -0.00002 0.00005 0.00003 2.07649 R15 2.05800 -0.00002 -0.00001 0.00005 0.00003 2.05803 R16 2.06133 -0.00005 -0.00003 0.00003 0.00000 2.06133 R17 2.05707 -0.00002 -0.00001 0.00004 0.00003 2.05710 R18 2.05892 -0.00001 -0.00003 0.00011 0.00008 2.05900 R19 2.68631 0.00004 0.00001 0.00003 0.00004 2.68634 R20 1.82383 -0.00013 -0.00009 0.00018 0.00008 1.82391 A1 1.89532 -0.00001 -0.00005 0.00009 0.00003 1.89535 A2 1.89510 -0.00001 -0.00004 0.00003 -0.00001 1.89510 A3 1.94283 0.00003 0.00010 -0.00008 0.00003 1.94286 A4 1.89405 -0.00001 -0.00003 0.00001 -0.00003 1.89402 A5 1.91231 0.00000 -0.00002 0.00002 0.00000 1.91231 A6 1.92333 0.00000 0.00004 -0.00007 -0.00003 1.92330 A7 1.94640 0.00003 0.00016 -0.00013 0.00004 1.94644 A8 1.93860 -0.00002 0.00002 -0.00006 -0.00004 1.93857 A9 1.78683 0.00001 -0.00005 0.00024 0.00018 1.78701 A10 1.93095 0.00001 0.00004 -0.00012 -0.00008 1.93087 A11 1.93431 -0.00002 -0.00012 0.00011 -0.00001 1.93430 A12 1.92238 -0.00001 -0.00006 -0.00001 -0.00007 1.92231 A13 1.90317 -0.00002 0.00000 -0.00019 -0.00020 1.90297 A14 1.87683 -0.00002 -0.00006 0.00020 0.00014 1.87696 A15 2.01105 0.00006 0.00021 -0.00034 -0.00013 2.01092 A16 1.82565 0.00001 -0.00006 0.00017 0.00011 1.82576 A17 1.91177 -0.00003 -0.00012 0.00010 -0.00002 1.91176 A18 1.92598 -0.00001 0.00001 0.00011 0.00012 1.92610 A19 2.08368 0.00000 0.00003 -0.00003 0.00000 2.08369 A20 2.09838 0.00000 0.00003 -0.00002 0.00001 2.09839 A21 2.08943 0.00000 -0.00006 0.00022 0.00017 2.08960 A22 1.94518 -0.00001 -0.00001 0.00001 -0.00001 1.94518 A23 1.94567 -0.00001 0.00000 -0.00001 -0.00001 1.94566 A24 1.95639 0.00001 0.00005 -0.00003 0.00002 1.95641 A25 1.85059 0.00000 0.00000 -0.00007 -0.00007 1.85052 A26 1.88968 -0.00001 -0.00001 -0.00004 -0.00005 1.88963 A27 1.87138 0.00001 -0.00003 0.00015 0.00012 1.87150 A28 1.92424 -0.00002 -0.00003 -0.00001 -0.00004 1.92420 A29 1.92665 -0.00001 0.00011 -0.00032 -0.00021 1.92644 A30 1.92583 0.00003 0.00004 0.00008 0.00012 1.92595 A31 1.89396 0.00001 -0.00005 0.00013 0.00007 1.89403 A32 1.89580 0.00000 -0.00003 0.00007 0.00003 1.89583 A33 1.89662 -0.00001 -0.00003 0.00006 0.00003 1.89664 A34 1.91774 0.00002 -0.00010 0.00028 0.00018 1.91792 A35 1.76891 0.00002 0.00005 0.00001 0.00007 1.76898 D1 0.94006 -0.00001 0.00018 -0.00066 -0.00048 0.93958 D2 3.10275 0.00001 0.00037 -0.00096 -0.00059 3.10216 D3 -1.12892 -0.00001 0.00028 -0.00087 -0.00059 -1.12951 D4 -1.15657 -0.00001 0.00019 -0.00074 -0.00054 -1.15712 D5 1.00611 0.00001 0.00039 -0.00103 -0.00065 1.00546 D6 3.05763 -0.00001 0.00029 -0.00094 -0.00065 3.05697 D7 3.04375 0.00000 0.00023 -0.00071 -0.00049 3.04326 D8 -1.07676 0.00001 0.00042 -0.00101 -0.00059 -1.07735 D9 0.97476 0.00000 0.00032 -0.00092 -0.00060 0.97416 D10 2.90203 -0.00001 -0.00090 -0.00129 -0.00219 2.89984 D11 0.93195 -0.00001 -0.00079 -0.00150 -0.00230 0.92966 D12 -1.22360 -0.00003 -0.00090 -0.00156 -0.00246 -1.22606 D13 0.73502 -0.00001 -0.00107 -0.00103 -0.00211 0.73292 D14 -1.23505 -0.00001 -0.00097 -0.00124 -0.00221 -1.23726 D15 2.89259 -0.00002 -0.00108 -0.00130 -0.00238 2.89021 D16 -1.40262 0.00001 -0.00094 -0.00101 -0.00195 -1.40458 D17 2.91049 0.00001 -0.00084 -0.00122 -0.00206 2.90843 D18 0.75494 0.00000 -0.00095 -0.00128 -0.00222 0.75271 D19 -1.17946 -0.00001 0.00027 -0.00111 -0.00085 -1.18031 D20 3.01136 0.00000 0.00029 -0.00106 -0.00078 3.01058 D21 0.91467 -0.00001 0.00023 -0.00098 -0.00075 0.91391 D22 0.99200 0.00001 0.00053 -0.00141 -0.00088 0.99111 D23 -1.10037 0.00002 0.00054 -0.00136 -0.00081 -1.10118 D24 3.08612 0.00001 0.00049 -0.00128 -0.00079 3.08533 D25 3.13660 -0.00001 0.00036 -0.00136 -0.00100 3.13559 D26 1.04423 0.00000 0.00038 -0.00131 -0.00093 1.04330 D27 -1.05246 -0.00001 0.00032 -0.00123 -0.00091 -1.05337 D28 3.07441 0.00001 -0.00042 0.00051 0.00010 3.07451 D29 0.99690 -0.00002 -0.00052 0.00048 -0.00004 0.99686 D30 -1.14572 -0.00001 -0.00045 0.00056 0.00011 -1.14561 D31 0.13650 -0.00002 0.00034 -0.00346 -0.00312 0.13338 D32 3.11391 0.00000 0.00039 -0.00222 -0.00183 3.11208 D33 2.28951 -0.00003 0.00039 -0.00388 -0.00349 2.28602 D34 -1.01627 -0.00001 0.00045 -0.00265 -0.00220 -1.01846 D35 -1.99282 -0.00003 0.00026 -0.00355 -0.00330 -1.99612 D36 0.98458 -0.00002 0.00031 -0.00232 -0.00200 0.98258 D37 0.80888 0.00001 -0.00053 0.00277 0.00224 0.81112 D38 -1.25513 0.00002 -0.00052 0.00286 0.00234 -1.25279 D39 2.93007 0.00001 -0.00051 0.00269 0.00218 2.93225 D40 -2.49744 0.00002 -0.00046 0.00398 0.00352 -2.49392 D41 1.72174 0.00004 -0.00045 0.00408 0.00362 1.72536 D42 -0.37625 0.00002 -0.00045 0.00391 0.00346 -0.37279 D43 -1.66416 0.00006 0.00185 0.00269 0.00453 -1.65962 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012214 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-6.084093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.245250 -1.581060 -1.661365 2 6 0 1.023115 -1.540220 -0.900020 3 1 0 1.001489 -2.469251 -0.330968 4 1 0 1.989941 -1.460395 -1.395514 5 6 0 0.815514 -0.360729 0.040950 6 6 0 -0.593680 -0.367770 0.650648 7 1 0 -0.622274 0.333646 1.493478 8 1 0 -0.752614 -1.355634 1.106477 9 6 0 -1.694498 -0.052182 -0.295906 10 1 0 -1.477326 0.036992 -1.352003 11 6 0 -3.104253 -0.064943 0.166807 12 1 0 -3.219352 0.470526 1.114269 13 1 0 -3.457638 -1.088767 0.352089 14 1 0 -3.778688 0.382137 -0.562107 15 6 0 1.873435 -0.340948 1.135500 16 1 0 1.740447 -1.192184 1.804509 17 1 0 1.796560 0.573877 1.720455 18 1 0 2.870635 -0.393454 0.699595 19 8 0 0.987910 0.765743 -0.834115 20 8 0 0.736945 1.971913 -0.124905 21 1 0 -0.190557 2.129602 -0.340395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089215 0.000000 3 H 1.769389 1.089673 0.000000 4 H 1.768950 1.089330 1.768640 0.000000 5 C 2.170780 1.523063 2.149134 2.156843 0.000000 6 C 2.742496 2.528485 2.815024 3.472133 1.535451 7 H 3.791007 3.456517 3.717720 4.288184 2.158525 8 H 2.950848 2.685762 2.526514 3.713831 2.141077 9 C 2.822157 3.156680 3.621022 4.094789 2.551242 10 H 2.383498 2.990667 3.669917 3.777036 2.712124 11 C 4.106092 4.511067 4.783889 5.508080 3.932925 12 H 4.890462 5.108716 5.342892 6.096245 4.257128 13 H 4.243551 4.674262 4.717639 5.733091 4.345880 14 H 4.610270 5.183334 5.570811 6.112820 4.692783 15 C 3.465735 2.510904 2.727727 2.769976 1.522376 16 H 3.794618 2.819604 2.595616 3.220921 2.157999 17 H 4.299654 3.454636 3.755144 3.726248 2.157934 18 H 3.725210 2.699476 2.977365 2.510671 2.158335 19 O 2.596801 2.307174 3.273917 2.504981 1.436801 20 O 3.902063 3.608016 4.453806 3.868486 2.339850 21 H 3.962816 3.905608 4.750844 4.330811 2.712812 6 7 8 9 10 6 C 0.000000 7 H 1.096888 0.000000 8 H 1.099507 1.737937 0.000000 9 C 1.485719 2.121420 2.133732 0.000000 10 H 2.226045 2.985947 2.916975 1.081877 0.000000 11 C 2.574642 2.842384 2.842370 1.483804 2.228018 12 H 2.794966 2.628183 3.069156 2.141727 3.050427 13 H 2.968371 3.371248 2.820899 2.145476 2.844802 14 H 3.489615 3.767058 3.867964 2.145540 2.457504 15 C 2.514450 2.609941 2.815415 3.855186 4.190240 16 H 2.731154 2.829726 2.594093 4.184519 4.672098 17 H 2.782882 2.441308 3.255498 4.079847 4.521789 18 H 3.464756 3.655043 3.770846 4.684862 4.826915 19 O 2.447611 2.863056 3.360887 2.855518 2.622342 20 O 2.801100 2.674053 3.848072 3.168299 3.186328 21 H 2.716899 2.602869 3.815261 2.650284 2.656717 11 12 13 14 15 11 C 0.000000 12 H 1.094376 0.000000 13 H 1.098829 1.751883 0.000000 14 H 1.089063 1.769437 1.761359 0.000000 15 C 5.078575 5.157075 5.439973 5.945689 0.000000 16 H 5.236779 5.276423 5.398176 6.208076 1.090807 17 H 5.180722 5.053465 5.678327 6.027457 1.088571 18 H 6.007584 6.164930 6.375834 6.812263 1.089577 19 O 4.293912 4.645902 4.960764 4.789739 2.426583 20 O 4.357600 4.409309 5.214385 4.807232 2.868720 21 H 3.682786 3.747290 4.638023 3.997184 3.541461 16 17 18 19 20 16 H 0.000000 17 H 1.768950 0.000000 18 H 1.770912 1.769611 0.000000 19 O 3.370775 2.686365 2.690848 0.000000 20 O 3.839422 2.546104 3.290501 1.421551 0.000000 21 H 4.400414 3.258223 4.101010 1.868864 0.965174 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.263224 -1.557523 -1.676395 2 6 0 1.040850 -1.517653 -0.914754 3 1 0 1.029017 -2.453538 -0.356752 4 1 0 2.006651 -1.421948 -1.409435 5 6 0 0.821323 -0.351612 0.040169 6 6 0 -0.587542 -0.380478 0.649986 7 1 0 -0.623149 0.310565 1.501076 8 1 0 -0.736100 -1.375269 1.094099 9 6 0 -1.691850 -0.065115 -0.292570 10 1 0 -1.475926 0.038816 -1.347573 11 6 0 -3.101260 -0.097964 0.170204 12 1 0 -3.221618 0.425016 1.123968 13 1 0 -3.443966 -1.127518 0.343397 14 1 0 -3.780505 0.350713 -0.553241 15 6 0 1.879307 -0.333846 1.134693 16 1 0 1.755341 -1.194284 1.793586 17 1 0 1.793134 0.573135 1.730466 18 1 0 2.876868 -0.370848 0.698023 19 8 0 0.981783 0.786879 -0.821510 20 8 0 0.718549 1.981893 -0.098007 21 1 0 -0.210600 2.132508 -0.311451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7042359 1.3936261 1.1853468 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.7323077395 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.7190949956 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000220 0.000023 -0.000197 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796433133 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000025758 -0.000008795 0.000023882 2 6 0.000007897 -0.000009795 -0.000048723 3 1 0.000000116 0.000037569 -0.000025175 4 1 -0.000035017 -0.000011607 0.000016119 5 6 0.000015048 -0.000033441 0.000036097 6 6 -0.000020721 -0.000009969 -0.000007378 7 1 0.000000757 -0.000007425 -0.000028522 8 1 -0.000008272 0.000066472 -0.000018591 9 6 -0.000048429 -0.000081618 0.000009905 10 1 0.000007554 0.000065851 0.000050432 11 6 -0.000025582 -0.000017153 -0.000036301 12 1 -0.000001599 0.000000403 -0.000034516 13 1 0.000034255 0.000047522 0.000018846 14 1 0.000022659 -0.000027599 0.000030369 15 6 0.000041637 0.000027282 -0.000008384 16 1 -0.000000686 0.000032732 -0.000031553 17 1 0.000009004 -0.000036147 -0.000011596 18 1 -0.000033589 -0.000000223 0.000029137 19 8 0.000032287 -0.000039986 0.000037875 20 8 -0.000153649 0.000008995 -0.000048352 21 1 0.000130569 -0.000003069 0.000046429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153649 RMS 0.000039713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135968 RMS 0.000024733 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.27D-07 DEPred=-6.08D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.31D-02 DXMaxT set to 4.18D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00319 0.00374 0.00507 0.00841 Eigenvalues --- 0.00875 0.01041 0.01882 0.04066 0.04521 Eigenvalues --- 0.05427 0.05530 0.05644 0.05648 0.05695 Eigenvalues --- 0.05837 0.07046 0.07054 0.07241 0.09970 Eigenvalues --- 0.13177 0.15554 0.15824 0.15949 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16064 Eigenvalues --- 0.16082 0.16456 0.16679 0.17435 0.22018 Eigenvalues --- 0.22941 0.26141 0.28337 0.29299 0.30977 Eigenvalues --- 0.32927 0.33016 0.33206 0.33399 0.33619 Eigenvalues --- 0.33951 0.34089 0.34176 0.34194 0.34245 Eigenvalues --- 0.34334 0.34382 0.35107 0.36117 0.38347 Eigenvalues --- 0.42851 0.56403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.67055184D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81975 -0.65167 -0.16210 -0.00275 -0.00322 Iteration 1 RMS(Cart)= 0.00408955 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05832 -0.00003 0.00009 -0.00001 0.00007 2.05839 R2 2.05918 -0.00005 0.00009 -0.00008 0.00001 2.05920 R3 2.05854 -0.00004 0.00010 -0.00002 0.00008 2.05861 R4 2.87817 0.00001 -0.00012 -0.00007 -0.00020 2.87798 R5 2.90158 0.00003 0.00009 0.00031 0.00039 2.90197 R6 2.87687 0.00000 0.00000 0.00006 0.00006 2.87693 R7 2.71516 -0.00005 0.00008 -0.00017 -0.00010 2.71507 R8 2.07282 -0.00003 0.00009 0.00006 0.00015 2.07297 R9 2.07777 -0.00007 0.00006 -0.00023 -0.00017 2.07760 R10 2.80760 -0.00002 0.00006 0.00003 0.00010 2.80770 R11 2.04445 -0.00004 0.00005 -0.00009 -0.00004 2.04441 R12 2.80398 -0.00003 0.00002 -0.00009 -0.00007 2.80391 R13 2.06807 -0.00003 0.00014 0.00007 0.00021 2.06828 R14 2.07649 -0.00005 0.00008 -0.00011 -0.00003 2.07646 R15 2.05803 -0.00005 0.00008 -0.00010 -0.00002 2.05801 R16 2.06133 -0.00005 0.00006 -0.00010 -0.00004 2.06128 R17 2.05710 -0.00004 0.00007 -0.00005 0.00002 2.05712 R18 2.05900 -0.00004 0.00012 -0.00002 0.00010 2.05910 R19 2.68634 0.00001 0.00009 -0.00015 -0.00006 2.68628 R20 1.82391 -0.00014 0.00021 -0.00006 0.00015 1.82406 A1 1.89535 -0.00001 0.00007 0.00000 0.00007 1.89542 A2 1.89510 -0.00001 0.00002 0.00001 0.00003 1.89513 A3 1.94286 0.00001 -0.00004 0.00007 0.00002 1.94288 A4 1.89402 -0.00001 0.00000 -0.00006 -0.00006 1.89396 A5 1.91231 0.00000 0.00000 -0.00009 -0.00010 1.91221 A6 1.92330 0.00001 -0.00005 0.00008 0.00003 1.92333 A7 1.94644 0.00000 -0.00006 0.00000 -0.00006 1.94638 A8 1.93857 0.00001 0.00000 0.00024 0.00023 1.93880 A9 1.78701 0.00000 0.00016 0.00000 0.00017 1.78718 A10 1.93087 0.00001 -0.00010 0.00007 -0.00003 1.93083 A11 1.93430 0.00000 0.00002 -0.00016 -0.00014 1.93416 A12 1.92231 -0.00001 0.00000 -0.00015 -0.00016 1.92215 A13 1.90297 -0.00001 -0.00018 -0.00009 -0.00027 1.90270 A14 1.87696 -0.00001 0.00016 0.00014 0.00030 1.87726 A15 2.01092 0.00005 -0.00029 -0.00004 -0.00033 2.01059 A16 1.82576 0.00001 0.00014 0.00005 0.00019 1.82594 A17 1.91176 -0.00002 0.00009 0.00016 0.00025 1.91201 A18 1.92610 -0.00003 0.00012 -0.00021 -0.00009 1.92601 A19 2.08369 -0.00001 -0.00002 -0.00007 -0.00009 2.08360 A20 2.09839 0.00000 -0.00001 0.00005 0.00004 2.09842 A21 2.08960 0.00001 0.00018 0.00046 0.00064 2.09023 A22 1.94518 0.00000 0.00002 -0.00001 0.00001 1.94519 A23 1.94566 -0.00001 0.00001 -0.00012 -0.00011 1.94555 A24 1.95641 0.00001 -0.00003 0.00015 0.00011 1.95652 A25 1.85052 0.00000 -0.00007 -0.00022 -0.00028 1.85023 A26 1.88963 -0.00001 -0.00005 -0.00014 -0.00018 1.88944 A27 1.87150 0.00001 0.00011 0.00033 0.00044 1.87194 A28 1.92420 -0.00002 0.00002 -0.00014 -0.00012 1.92408 A29 1.92644 0.00002 -0.00026 -0.00016 -0.00042 1.92602 A30 1.92595 0.00002 0.00006 0.00026 0.00031 1.92626 A31 1.89403 0.00000 0.00010 0.00004 0.00014 1.89417 A32 1.89583 0.00000 0.00006 0.00000 0.00005 1.89588 A33 1.89664 -0.00001 0.00004 0.00001 0.00004 1.89669 A34 1.91792 0.00000 0.00008 0.00007 0.00015 1.91807 A35 1.76898 0.00004 -0.00008 0.00049 0.00041 1.76939 D1 0.93958 -0.00001 -0.00059 -0.00131 -0.00189 0.93769 D2 3.10216 0.00001 -0.00076 -0.00105 -0.00181 3.10035 D3 -1.12951 -0.00001 -0.00068 -0.00112 -0.00180 -1.13131 D4 -1.15712 -0.00001 -0.00065 -0.00129 -0.00193 -1.15905 D5 1.00546 0.00001 -0.00082 -0.00103 -0.00185 1.00361 D6 3.05697 0.00000 -0.00074 -0.00110 -0.00184 3.05514 D7 3.04326 0.00000 -0.00062 -0.00120 -0.00182 3.04144 D8 -1.07735 0.00001 -0.00080 -0.00094 -0.00174 -1.07909 D9 0.97416 0.00000 -0.00071 -0.00101 -0.00172 0.97244 D10 2.89984 0.00001 -0.00124 0.00195 0.00070 2.90054 D11 0.92966 0.00001 -0.00140 0.00187 0.00047 0.93012 D12 -1.22606 0.00002 -0.00148 0.00206 0.00058 -1.22548 D13 0.73292 -0.00001 -0.00112 0.00159 0.00047 0.73339 D14 -1.23726 0.00000 -0.00128 0.00151 0.00023 -1.23703 D15 2.89021 0.00000 -0.00136 0.00170 0.00034 2.89055 D16 -1.40458 0.00000 -0.00106 0.00185 0.00079 -1.40379 D17 2.90843 0.00000 -0.00122 0.00177 0.00055 2.90899 D18 0.75271 0.00001 -0.00130 0.00196 0.00066 0.75338 D19 -1.18031 -0.00001 -0.00098 -0.00158 -0.00256 -1.18287 D20 3.01058 0.00000 -0.00095 -0.00144 -0.00239 3.00819 D21 0.91391 -0.00001 -0.00086 -0.00151 -0.00237 0.91154 D22 0.99111 0.00000 -0.00113 -0.00137 -0.00250 0.98862 D23 -1.10118 0.00001 -0.00110 -0.00123 -0.00233 -1.10351 D24 3.08533 0.00000 -0.00101 -0.00130 -0.00231 3.08303 D25 3.13559 0.00000 -0.00117 -0.00163 -0.00281 3.13279 D26 1.04330 0.00001 -0.00114 -0.00149 -0.00264 1.04066 D27 -1.05337 0.00000 -0.00106 -0.00156 -0.00262 -1.05599 D28 3.07451 -0.00001 0.00026 -0.00136 -0.00109 3.07341 D29 0.99686 0.00000 0.00023 -0.00128 -0.00105 0.99581 D30 -1.14561 -0.00001 0.00034 -0.00115 -0.00081 -1.14641 D31 0.13338 -0.00002 -0.00290 -0.00776 -0.01065 0.12272 D32 3.11208 -0.00001 -0.00185 -0.00460 -0.00645 3.10563 D33 2.28602 -0.00001 -0.00328 -0.00778 -0.01106 2.27496 D34 -1.01846 0.00000 -0.00223 -0.00462 -0.00686 -1.02532 D35 -1.99612 -0.00003 -0.00299 -0.00775 -0.01074 -2.00686 D36 0.98258 -0.00002 -0.00195 -0.00459 -0.00654 0.97604 D37 0.81112 0.00001 0.00231 0.00575 0.00805 0.81917 D38 -1.25279 0.00002 0.00237 0.00610 0.00848 -1.24431 D39 2.93225 0.00001 0.00224 0.00567 0.00791 2.94015 D40 -2.49392 0.00002 0.00334 0.00886 0.01220 -2.48172 D41 1.72536 0.00003 0.00341 0.00922 0.01263 1.73798 D42 -0.37279 0.00002 0.00327 0.00878 0.01206 -0.36073 D43 -1.65962 0.00000 0.00215 -0.00083 0.00132 -1.65830 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.022382 0.001800 NO RMS Displacement 0.004090 0.001200 NO Predicted change in Energy=-1.032402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.241773 -1.581150 -1.659815 2 6 0 1.021123 -1.540298 -0.899934 3 1 0 1.000387 -2.469141 -0.330529 4 1 0 1.987080 -1.460888 -1.397279 5 6 0 0.815624 -0.360619 0.041093 6 6 0 -0.593515 -0.365763 0.651461 7 1 0 -0.620713 0.336308 1.493896 8 1 0 -0.753718 -1.353089 1.107792 9 6 0 -1.694074 -0.049321 -0.295189 10 1 0 -1.475040 0.048836 -1.350082 11 6 0 -3.104354 -0.068128 0.165589 12 1 0 -3.223703 0.469969 1.111160 13 1 0 -3.452221 -1.093211 0.354229 14 1 0 -3.780233 0.372938 -0.565630 15 6 0 1.874008 -0.341999 1.135258 16 1 0 1.738546 -1.191568 1.805848 17 1 0 1.799680 0.574239 1.718350 18 1 0 2.871080 -0.398194 0.699389 19 8 0 0.989035 0.765741 -0.833834 20 8 0 0.738665 1.972125 -0.124841 21 1 0 -0.189071 2.130112 -0.339455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089254 0.000000 3 H 1.769471 1.089680 0.000000 4 H 1.769035 1.089372 1.768641 0.000000 5 C 2.170735 1.522959 2.148978 2.156806 0.000000 6 C 2.741690 2.528519 2.815853 3.472189 1.535659 7 H 3.790306 3.456544 3.718472 4.288285 2.158566 8 H 2.950027 2.686274 2.528087 3.714697 2.141420 9 C 2.820675 3.156109 3.621726 4.093656 2.551191 10 H 2.387516 2.993127 3.675247 3.777270 2.711118 11 C 4.100963 4.508013 4.781203 5.505001 3.932846 12 H 4.888243 5.109229 5.344135 6.096945 4.260409 13 H 4.235569 4.667292 4.710393 5.726165 4.341572 14 H 4.603501 5.179309 5.566598 6.108719 4.693412 15 C 3.465850 2.511043 2.726990 2.770999 1.522406 16 H 3.795119 2.820916 2.596378 3.224023 2.157922 17 H 4.299393 3.454393 3.754855 3.726124 2.157665 18 H 3.725384 2.698996 2.974734 2.511332 2.158626 19 O 2.597796 2.307209 3.273821 2.504284 1.436751 20 O 3.902411 3.608000 4.453723 3.868231 2.339904 21 H 3.962630 3.905203 4.750581 4.330116 2.712557 6 7 8 9 10 6 C 0.000000 7 H 1.096969 0.000000 8 H 1.099417 1.738054 0.000000 9 C 1.485770 2.121707 2.133644 0.000000 10 H 2.226017 2.983409 2.920076 1.081855 0.000000 11 C 2.574679 2.845425 2.839782 1.483765 2.228363 12 H 2.797796 2.634371 3.069915 2.141785 3.048424 13 H 2.964748 3.370432 2.813772 2.145351 2.849244 14 H 3.490295 3.771678 3.865139 2.145576 2.456485 15 C 2.514616 2.610048 2.815671 3.855262 4.188769 16 H 2.730032 2.828042 2.593213 4.183536 4.671791 17 H 2.783746 2.442395 3.256873 4.080378 4.518309 18 H 3.465078 3.655592 3.770647 4.685246 4.825860 19 O 2.447624 2.862521 3.361033 2.855441 2.617658 20 O 2.800548 2.672847 3.847550 3.167567 3.178168 21 H 2.715673 2.601004 3.813927 2.648947 2.647035 11 12 13 14 15 11 C 0.000000 12 H 1.094485 0.000000 13 H 1.098814 1.751770 0.000000 14 H 1.089050 1.769397 1.761625 0.000000 15 C 5.079306 5.162028 5.435351 5.947654 0.000000 16 H 5.235099 5.278941 5.390820 6.207134 1.090784 17 H 5.183943 5.061021 5.676592 6.032621 1.088583 18 H 6.008303 6.170061 6.370740 6.814314 1.089630 19 O 4.295349 4.649479 4.959028 4.792927 2.426434 20 O 4.360709 4.414129 5.214338 4.813744 2.869150 21 H 3.685947 3.750914 4.638875 4.004405 3.541526 16 17 18 19 20 16 H 0.000000 17 H 1.769031 0.000000 18 H 1.770968 1.769691 0.000000 19 O 3.370571 2.684671 2.692138 0.000000 20 O 3.838786 2.545032 3.293169 1.421520 0.000000 21 H 4.399045 3.257366 4.103176 1.869185 0.965253 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.257721 -1.556868 -1.675994 2 6 0 1.037056 -1.518136 -0.915987 3 1 0 1.025431 -2.454185 -0.358242 4 1 0 2.001950 -1.423353 -1.412703 5 6 0 0.820891 -0.352324 0.039815 6 6 0 -0.587808 -0.378467 0.650659 7 1 0 -0.621207 0.312721 1.501826 8 1 0 -0.738402 -1.372900 1.094666 9 6 0 -1.691825 -0.060658 -0.291496 10 1 0 -1.474297 0.052760 -1.345169 11 6 0 -3.101616 -0.098602 0.169600 12 1 0 -3.225552 0.426467 1.121881 13 1 0 -3.439651 -1.129218 0.345541 14 1 0 -3.782037 0.345147 -0.555759 15 6 0 1.879638 -0.337357 1.133685 16 1 0 1.752594 -1.196496 1.793647 17 1 0 1.796943 0.570769 1.728229 18 1 0 2.876964 -0.378636 0.696730 19 8 0 0.983150 0.786487 -0.821019 20 8 0 0.721738 1.981479 -0.096880 21 1 0 -0.207569 2.133333 -0.309113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7044549 1.3935733 1.1852351 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.7369251620 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.7237113811 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000359 -0.000110 0.000504 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796434673 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000037262 -0.000003262 0.000042925 2 6 0.000022938 -0.000038877 -0.000087435 3 1 -0.000006511 0.000034370 -0.000033170 4 1 -0.000052390 -0.000012262 0.000034151 5 6 -0.000050990 -0.000002581 0.000148897 6 6 0.000048451 0.000021877 -0.000082094 7 1 -0.000004787 -0.000031348 -0.000027413 8 1 -0.000004011 0.000060904 -0.000013295 9 6 -0.000018377 -0.000110442 0.000023634 10 1 -0.000003960 0.000051068 0.000039241 11 6 -0.000044587 -0.000005097 -0.000025624 12 1 -0.000002721 -0.000009886 -0.000042484 13 1 0.000036882 0.000062679 0.000010264 14 1 0.000036960 -0.000031235 0.000047206 15 6 0.000026100 0.000038280 -0.000029977 16 1 0.000014909 0.000025382 -0.000014343 17 1 0.000019400 -0.000056161 0.000007985 18 1 -0.000072739 0.000006974 0.000028658 19 8 -0.000007204 -0.000003781 -0.000036322 20 8 -0.000176418 0.000039403 -0.000031173 21 1 0.000201794 -0.000036006 0.000040369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201794 RMS 0.000053994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208434 RMS 0.000033668 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.54D-06 DEPred=-1.03D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 7.0378D-01 1.0529D-01 Trust test= 1.49D+00 RLast= 3.51D-02 DXMaxT set to 4.18D-01 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00068 0.00318 0.00382 0.00480 0.00841 Eigenvalues --- 0.00893 0.01088 0.02006 0.04064 0.04588 Eigenvalues --- 0.05458 0.05542 0.05648 0.05654 0.05701 Eigenvalues --- 0.06005 0.07047 0.07083 0.07241 0.09965 Eigenvalues --- 0.13172 0.15604 0.15822 0.15971 0.15985 Eigenvalues --- 0.16000 0.16000 0.16019 0.16027 0.16075 Eigenvalues --- 0.16193 0.16591 0.16746 0.17372 0.22045 Eigenvalues --- 0.23680 0.26398 0.28797 0.29398 0.31441 Eigenvalues --- 0.32945 0.33028 0.33197 0.33449 0.33648 Eigenvalues --- 0.34054 0.34119 0.34188 0.34218 0.34286 Eigenvalues --- 0.34338 0.34679 0.35159 0.36997 0.38514 Eigenvalues --- 0.43116 0.61278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.16072868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79786 -0.54185 -0.11084 -0.17817 0.03299 Iteration 1 RMS(Cart)= 0.00594934 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05839 -0.00006 0.00007 -0.00009 -0.00002 2.05837 R2 2.05920 -0.00005 0.00002 -0.00003 -0.00001 2.05919 R3 2.05861 -0.00006 0.00007 -0.00008 -0.00001 2.05861 R4 2.87798 0.00004 -0.00030 0.00014 -0.00017 2.87781 R5 2.90197 -0.00007 0.00029 -0.00028 0.00000 2.90198 R6 2.87693 -0.00001 -0.00005 0.00004 -0.00001 2.87692 R7 2.71507 0.00002 -0.00004 0.00014 0.00009 2.71516 R8 2.07297 -0.00004 0.00012 0.00003 0.00014 2.07312 R9 2.07760 -0.00006 -0.00015 -0.00011 -0.00026 2.07734 R10 2.80770 -0.00005 0.00003 -0.00003 -0.00001 2.80769 R11 2.04441 -0.00003 -0.00004 -0.00003 -0.00007 2.04434 R12 2.80391 -0.00003 -0.00012 0.00000 -0.00012 2.80379 R13 2.06828 -0.00004 0.00018 0.00006 0.00024 2.06852 R14 2.07646 -0.00007 -0.00003 -0.00011 -0.00015 2.07631 R15 2.05801 -0.00007 -0.00003 -0.00013 -0.00016 2.05785 R16 2.06128 -0.00003 -0.00004 0.00001 -0.00004 2.06125 R17 2.05712 -0.00004 0.00001 -0.00003 -0.00002 2.05711 R18 2.05910 -0.00008 0.00009 -0.00012 -0.00003 2.05907 R19 2.68628 0.00000 -0.00010 0.00006 -0.00004 2.68624 R20 1.82406 -0.00021 0.00016 -0.00022 -0.00006 1.82401 A1 1.89542 -0.00001 0.00010 -0.00007 0.00003 1.89545 A2 1.89513 0.00000 0.00006 0.00007 0.00013 1.89525 A3 1.94288 0.00000 -0.00007 0.00004 -0.00003 1.94285 A4 1.89396 -0.00001 -0.00003 -0.00005 -0.00008 1.89389 A5 1.91221 0.00001 -0.00004 -0.00001 -0.00005 1.91216 A6 1.92333 0.00000 -0.00002 0.00001 0.00000 1.92333 A7 1.94638 -0.00002 -0.00020 -0.00003 -0.00024 1.94614 A8 1.93880 0.00001 0.00013 0.00009 0.00022 1.93902 A9 1.78718 -0.00001 0.00025 -0.00018 0.00006 1.78724 A10 1.93083 0.00001 -0.00008 0.00003 -0.00005 1.93079 A11 1.93416 0.00002 0.00004 0.00003 0.00006 1.93422 A12 1.92215 -0.00001 -0.00011 0.00005 -0.00005 1.92209 A13 1.90270 -0.00001 -0.00024 -0.00020 -0.00044 1.90226 A14 1.87726 -0.00002 0.00032 0.00001 0.00034 1.87760 A15 2.01059 0.00008 -0.00045 0.00024 -0.00021 2.01038 A16 1.82594 0.00000 0.00022 -0.00014 0.00009 1.82603 A17 1.91201 -0.00002 0.00029 0.00017 0.00046 1.91247 A18 1.92601 -0.00004 -0.00008 -0.00013 -0.00021 1.92580 A19 2.08360 0.00001 -0.00010 0.00018 0.00007 2.08367 A20 2.09842 -0.00001 0.00000 -0.00001 -0.00002 2.09840 A21 2.09023 0.00000 0.00060 0.00034 0.00093 2.09116 A22 1.94519 0.00000 0.00000 0.00006 0.00006 1.94525 A23 1.94555 -0.00001 -0.00011 -0.00007 -0.00018 1.94537 A24 1.95652 0.00001 0.00007 0.00009 0.00016 1.95668 A25 1.85023 0.00000 -0.00024 -0.00020 -0.00044 1.84980 A26 1.88944 -0.00001 -0.00015 -0.00016 -0.00031 1.88914 A27 1.87194 0.00001 0.00042 0.00027 0.00069 1.87263 A28 1.92408 0.00001 -0.00010 0.00013 0.00003 1.92412 A29 1.92602 0.00005 -0.00048 0.00022 -0.00026 1.92576 A30 1.92626 -0.00001 0.00026 -0.00012 0.00013 1.92640 A31 1.89417 -0.00003 0.00017 -0.00013 0.00004 1.89421 A32 1.89588 0.00000 0.00008 -0.00007 0.00001 1.89589 A33 1.89669 -0.00001 0.00008 -0.00003 0.00004 1.89673 A34 1.91807 0.00000 0.00036 -0.00019 0.00016 1.91823 A35 1.76939 -0.00001 0.00039 -0.00039 0.00000 1.76939 D1 0.93769 0.00000 -0.00175 0.00039 -0.00136 0.93632 D2 3.10035 0.00001 -0.00191 0.00047 -0.00143 3.09891 D3 -1.13131 -0.00001 -0.00184 0.00048 -0.00136 -1.13267 D4 -1.15905 0.00000 -0.00181 0.00046 -0.00135 -1.16040 D5 1.00361 0.00001 -0.00196 0.00054 -0.00142 1.00219 D6 3.05514 0.00000 -0.00190 0.00055 -0.00135 3.05379 D7 3.04144 0.00000 -0.00174 0.00051 -0.00123 3.04021 D8 -1.07909 0.00001 -0.00189 0.00059 -0.00130 -1.08038 D9 0.97244 0.00000 -0.00182 0.00060 -0.00122 0.97121 D10 2.90054 0.00000 0.00093 0.00068 0.00161 2.90215 D11 0.93012 0.00002 0.00063 0.00093 0.00155 0.93168 D12 -1.22548 0.00003 0.00079 0.00092 0.00171 -1.22377 D13 0.73339 0.00000 0.00097 0.00056 0.00153 0.73491 D14 -1.23703 0.00001 0.00067 0.00081 0.00147 -1.23555 D15 2.89055 0.00002 0.00083 0.00080 0.00163 2.89218 D16 -1.40379 -0.00001 0.00114 0.00045 0.00159 -1.40220 D17 2.90899 0.00000 0.00083 0.00070 0.00153 2.91052 D18 0.75338 0.00001 0.00100 0.00069 0.00169 0.75507 D19 -1.18287 0.00001 -0.00242 0.00100 -0.00142 -1.18429 D20 3.00819 0.00000 -0.00227 0.00094 -0.00133 3.00686 D21 0.91154 0.00000 -0.00222 0.00092 -0.00130 0.91024 D22 0.98862 0.00000 -0.00265 0.00104 -0.00161 0.98701 D23 -1.10351 0.00000 -0.00250 0.00099 -0.00151 -1.10502 D24 3.08303 -0.00001 -0.00245 0.00097 -0.00149 3.08154 D25 3.13279 0.00002 -0.00273 0.00114 -0.00160 3.13119 D26 1.04066 0.00002 -0.00258 0.00108 -0.00150 1.03916 D27 -1.05599 0.00001 -0.00254 0.00106 -0.00148 -1.05747 D28 3.07341 0.00001 -0.00035 0.00163 0.00128 3.07469 D29 0.99581 0.00003 -0.00027 0.00176 0.00149 0.99730 D30 -1.14641 0.00001 -0.00012 0.00167 0.00155 -1.14486 D31 0.12272 -0.00002 -0.00950 -0.00617 -0.01568 0.10705 D32 3.10563 -0.00001 -0.00589 -0.00247 -0.00836 3.09726 D33 2.27496 0.00001 -0.00993 -0.00613 -0.01606 2.25891 D34 -1.02532 0.00002 -0.00632 -0.00243 -0.00874 -1.03407 D35 -2.00686 -0.00002 -0.00954 -0.00626 -0.01580 -2.02267 D36 0.97604 -0.00001 -0.00593 -0.00256 -0.00849 0.96755 D37 0.81917 0.00000 0.00737 0.00394 0.01131 0.83048 D38 -1.24431 0.00001 0.00774 0.00419 0.01193 -1.23238 D39 2.94015 0.00000 0.00724 0.00383 0.01107 2.95122 D40 -2.48172 0.00002 0.01093 0.00764 0.01857 -2.46314 D41 1.73798 0.00003 0.01130 0.00789 0.01920 1.75718 D42 -0.36073 0.00002 0.01079 0.00754 0.01833 -0.34240 D43 -1.65830 -0.00001 0.00108 -0.00182 -0.00074 -1.65904 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.028825 0.001800 NO RMS Displacement 0.005949 0.001200 NO Predicted change in Energy=-1.069883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.237209 -1.580348 -1.658376 2 6 0 1.017900 -1.540219 -0.899849 3 1 0 0.997087 -2.468883 -0.330163 4 1 0 1.983156 -1.462055 -1.398744 5 6 0 0.815316 -0.360177 0.041211 6 6 0 -0.593520 -0.362861 0.652300 7 1 0 -0.619032 0.340606 1.493723 8 1 0 -0.754942 -1.349143 1.110127 9 6 0 -1.694004 -0.046638 -0.294504 10 1 0 -1.472777 0.064089 -1.347657 11 6 0 -3.104798 -0.073512 0.164090 12 1 0 -3.229939 0.469447 1.106275 13 1 0 -3.444677 -1.100025 0.358964 14 1 0 -3.782894 0.358020 -0.570633 15 6 0 1.874236 -0.343356 1.134880 16 1 0 1.736654 -1.191736 1.806514 17 1 0 1.802536 0.573794 1.716848 18 1 0 2.870996 -0.402801 0.698767 19 8 0 0.990347 0.765908 -0.833828 20 8 0 0.744466 1.972941 -0.124410 21 1 0 -0.182961 2.133849 -0.338055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089244 0.000000 3 H 1.769480 1.089675 0.000000 4 H 1.769105 1.089368 1.768586 0.000000 5 C 2.170627 1.522871 2.148861 2.156723 0.000000 6 C 2.740731 2.528243 2.816131 3.471925 1.535661 7 H 3.789319 3.456333 3.719090 4.288045 2.158296 8 H 2.949988 2.686910 2.529399 3.715422 2.141576 9 C 2.818155 3.154625 3.620845 4.091975 2.551019 10 H 2.392649 2.996299 3.681232 3.778253 2.710041 11 C 4.094014 4.503315 4.775726 5.500707 3.932502 12 H 4.885291 5.109543 5.344613 6.097719 4.264590 13 H 4.225713 4.657572 4.698716 5.716814 4.335421 14 H 4.593656 5.172941 5.558546 6.102931 4.694006 15 C 3.465875 2.511158 2.726464 2.771751 1.522402 16 H 3.795368 2.821781 2.596815 3.226067 2.157927 17 H 4.299153 3.454245 3.754582 3.726153 2.157467 18 H 3.725530 2.698751 2.973033 2.511938 2.158708 19 O 2.598464 2.307237 3.273775 2.503722 1.436801 20 O 3.903360 3.608098 4.453758 3.867490 2.340062 21 H 3.964221 3.905952 4.751602 4.329856 2.713036 6 7 8 9 10 6 C 0.000000 7 H 1.097045 0.000000 8 H 1.099279 1.738064 0.000000 9 C 1.485766 2.122093 2.133388 0.000000 10 H 2.226029 2.979728 2.924587 1.081819 0.000000 11 C 2.574605 2.849290 2.836203 1.483702 2.228858 12 H 2.801702 2.642641 3.071302 2.141873 3.045277 13 H 2.959485 3.368584 2.803743 2.145110 2.855889 14 H 3.491037 3.777816 3.861069 2.145566 2.454955 15 C 2.514574 2.610165 2.815102 3.855324 4.187063 16 H 2.729277 2.827573 2.591869 4.182696 4.671866 17 H 2.784182 2.442981 3.256761 4.081209 4.514273 18 H 3.465058 3.655805 3.769908 4.685368 4.824334 19 O 2.447719 2.861552 3.361315 2.856019 2.612192 20 O 2.801688 2.672453 3.848188 3.170768 3.171153 21 H 2.717153 2.600248 3.815183 2.653238 2.639474 11 12 13 14 15 11 C 0.000000 12 H 1.094613 0.000000 13 H 1.098736 1.751522 0.000000 14 H 1.088968 1.769236 1.761941 0.000000 15 C 5.079964 5.168566 5.428206 5.950111 0.000000 16 H 5.233321 5.283646 5.380520 6.206286 1.090765 17 H 5.187677 5.070453 5.672632 6.039549 1.088573 18 H 6.008696 6.176430 6.363121 6.816486 1.089614 19 O 4.297753 4.654321 4.957206 4.797861 2.426426 20 O 4.368986 4.423909 5.217824 4.827429 2.868349 21 H 3.696177 3.760372 4.645704 4.020843 3.540924 16 17 18 19 20 16 H 0.000000 17 H 1.769033 0.000000 18 H 1.770947 1.769699 0.000000 19 O 3.370572 2.683749 2.692875 0.000000 20 O 3.837719 2.543100 3.293009 1.421499 0.000000 21 H 4.398137 3.255548 4.103200 1.869145 0.965223 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.248535 -1.555471 -1.675864 2 6 0 1.029526 -1.519852 -0.917421 3 1 0 1.015793 -2.456130 -0.360117 4 1 0 1.993801 -1.428172 -1.415911 5 6 0 0.819282 -0.353898 0.039388 6 6 0 -0.589010 -0.374766 0.651379 7 1 0 -0.618867 0.317256 1.502099 8 1 0 -0.743027 -1.368173 1.096166 9 6 0 -1.692478 -0.053856 -0.290362 10 1 0 -1.472888 0.072435 -1.342105 11 6 0 -3.102678 -0.096899 0.168828 12 1 0 -3.230935 0.432582 1.118236 13 1 0 -3.435070 -1.128313 0.350276 14 1 0 -3.784421 0.339505 -0.559615 15 6 0 1.878929 -0.344050 1.132439 16 1 0 1.747938 -1.202242 1.792830 17 1 0 1.801153 0.564749 1.726599 18 1 0 2.875739 -0.390572 0.694872 19 8 0 0.985577 0.784939 -0.820725 20 8 0 0.731659 1.980650 -0.095149 21 1 0 -0.197062 2.137754 -0.305982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7042509 1.3931545 1.1847716 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.7223603170 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.7091461248 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000448 -0.000121 0.001300 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796436102 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000029651 0.000002080 0.000037491 2 6 0.000056555 -0.000054906 -0.000106987 3 1 -0.000017760 0.000029755 -0.000031515 4 1 -0.000046815 -0.000014282 0.000031994 5 6 -0.000066927 0.000006184 0.000201124 6 6 0.000067642 0.000081271 -0.000142404 7 1 -0.000026815 -0.000027082 -0.000005286 8 1 0.000000303 0.000042312 0.000003682 9 6 0.000015404 -0.000106175 0.000028769 10 1 -0.000013575 0.000031509 0.000033245 11 6 -0.000044208 0.000004511 -0.000010058 12 1 -0.000002131 -0.000010627 -0.000034473 13 1 0.000024659 0.000054935 0.000001989 14 1 0.000028508 -0.000023054 0.000041045 15 6 0.000019373 0.000048722 -0.000045410 16 1 0.000014135 0.000015740 -0.000014783 17 1 0.000029802 -0.000062872 0.000024803 18 1 -0.000063059 0.000012657 0.000021334 19 8 0.000017154 -0.000043290 -0.000061492 20 8 -0.000221016 0.000032480 -0.000021417 21 1 0.000199119 -0.000019867 0.000048349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221016 RMS 0.000062253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205075 RMS 0.000034379 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.43D-06 DEPred=-1.07D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 7.0378D-01 1.4946D-01 Trust test= 1.34D+00 RLast= 4.98D-02 DXMaxT set to 4.18D-01 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00320 0.00395 0.00505 0.00855 Eigenvalues --- 0.00912 0.01092 0.01984 0.04031 0.04617 Eigenvalues --- 0.05476 0.05551 0.05650 0.05668 0.05705 Eigenvalues --- 0.06070 0.07045 0.07086 0.07233 0.09981 Eigenvalues --- 0.13177 0.15683 0.15850 0.15978 0.15999 Eigenvalues --- 0.16000 0.16009 0.16016 0.16060 0.16171 Eigenvalues --- 0.16284 0.16695 0.16843 0.17494 0.22037 Eigenvalues --- 0.23660 0.26690 0.29019 0.29443 0.31884 Eigenvalues --- 0.32970 0.33063 0.33185 0.33424 0.33646 Eigenvalues --- 0.34063 0.34153 0.34218 0.34226 0.34299 Eigenvalues --- 0.34330 0.35090 0.35716 0.36511 0.37740 Eigenvalues --- 0.43214 0.57747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.10279121D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62521 -0.46749 -0.88137 0.47621 0.24744 Iteration 1 RMS(Cart)= 0.00448798 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 -0.00005 -0.00010 0.00000 -0.00009 2.05828 R2 2.05919 -0.00004 -0.00010 0.00005 -0.00005 2.05914 R3 2.05861 -0.00006 -0.00010 0.00000 -0.00010 2.05851 R4 2.87781 0.00007 0.00004 0.00001 0.00005 2.87786 R5 2.90198 -0.00008 0.00003 -0.00034 -0.00031 2.90167 R6 2.87692 -0.00001 0.00004 -0.00015 -0.00011 2.87681 R7 2.71516 0.00000 -0.00006 0.00018 0.00012 2.71528 R8 2.07312 -0.00002 0.00002 0.00008 0.00009 2.07321 R9 2.07734 -0.00004 -0.00026 0.00007 -0.00019 2.07715 R10 2.80769 -0.00006 -0.00003 -0.00015 -0.00018 2.80751 R11 2.04434 -0.00003 -0.00011 0.00000 -0.00010 2.04424 R12 2.80379 -0.00001 -0.00010 0.00001 -0.00009 2.80370 R13 2.06852 -0.00003 0.00004 0.00010 0.00014 2.06866 R14 2.07631 -0.00006 -0.00019 -0.00002 -0.00020 2.07611 R15 2.05785 -0.00005 -0.00018 -0.00001 -0.00019 2.05766 R16 2.06125 -0.00002 -0.00010 0.00005 -0.00005 2.06120 R17 2.05711 -0.00004 -0.00008 -0.00001 -0.00009 2.05702 R18 2.05907 -0.00007 -0.00013 0.00002 -0.00011 2.05896 R19 2.68624 0.00003 -0.00014 0.00028 0.00014 2.68638 R20 1.82401 -0.00021 -0.00025 -0.00003 -0.00029 1.82372 A1 1.89545 -0.00001 -0.00006 -0.00001 -0.00007 1.89538 A2 1.89525 0.00000 0.00005 0.00012 0.00017 1.89542 A3 1.94285 -0.00001 0.00007 -0.00027 -0.00020 1.94265 A4 1.89389 0.00000 -0.00008 0.00008 0.00001 1.89389 A5 1.91216 0.00001 -0.00005 0.00009 0.00004 1.91220 A6 1.92333 0.00001 0.00007 -0.00001 0.00006 1.92338 A7 1.94614 0.00001 -0.00004 -0.00001 -0.00005 1.94608 A8 1.93902 -0.00001 0.00018 -0.00021 -0.00003 1.93899 A9 1.78724 -0.00001 -0.00009 -0.00002 -0.00011 1.78713 A10 1.93079 0.00002 0.00008 0.00011 0.00019 1.93098 A11 1.93422 -0.00001 -0.00004 -0.00009 -0.00013 1.93409 A12 1.92209 0.00001 -0.00010 0.00021 0.00011 1.92221 A13 1.90226 0.00000 -0.00015 -0.00009 -0.00024 1.90202 A14 1.87760 -0.00002 0.00008 0.00016 0.00025 1.87785 A15 2.01038 0.00009 0.00019 -0.00008 0.00011 2.01049 A16 1.82603 0.00000 -0.00007 -0.00010 -0.00017 1.82586 A17 1.91247 -0.00003 0.00019 0.00004 0.00023 1.91270 A18 1.92580 -0.00004 -0.00027 0.00006 -0.00021 1.92559 A19 2.08367 0.00001 0.00006 0.00018 0.00023 2.08390 A20 2.09840 -0.00001 0.00002 -0.00004 -0.00003 2.09837 A21 2.09116 0.00000 0.00050 0.00023 0.00071 2.09188 A22 1.94525 0.00000 0.00001 0.00003 0.00005 1.94530 A23 1.94537 -0.00001 -0.00015 0.00004 -0.00011 1.94527 A24 1.95668 0.00001 0.00018 -0.00005 0.00013 1.95681 A25 1.84980 0.00000 -0.00026 -0.00008 -0.00033 1.84946 A26 1.88914 -0.00001 -0.00018 -0.00010 -0.00028 1.88886 A27 1.87263 0.00000 0.00038 0.00015 0.00053 1.87316 A28 1.92412 0.00000 -0.00004 -0.00002 -0.00006 1.92406 A29 1.92576 0.00008 0.00006 0.00021 0.00028 1.92603 A30 1.92640 -0.00002 0.00011 -0.00018 -0.00008 1.92632 A31 1.89421 -0.00004 -0.00007 -0.00003 -0.00010 1.89411 A32 1.89589 0.00000 -0.00005 0.00000 -0.00006 1.89584 A33 1.89673 -0.00002 -0.00001 0.00002 0.00001 1.89674 A34 1.91823 -0.00005 0.00004 0.00000 0.00004 1.91827 A35 1.76939 0.00002 0.00020 -0.00005 0.00016 1.76954 D1 0.93632 -0.00001 -0.00056 0.00129 0.00074 0.93706 D2 3.09891 0.00001 -0.00035 0.00127 0.00093 3.09984 D3 -1.13267 0.00001 -0.00043 0.00141 0.00098 -1.13169 D4 -1.16040 0.00000 -0.00049 0.00142 0.00092 -1.15948 D5 1.00219 0.00002 -0.00029 0.00140 0.00111 1.00330 D6 3.05379 0.00002 -0.00037 0.00154 0.00117 3.05496 D7 3.04021 -0.00001 -0.00041 0.00126 0.00086 3.04107 D8 -1.08038 0.00001 -0.00020 0.00125 0.00105 -1.07934 D9 0.97121 0.00001 -0.00028 0.00138 0.00110 0.97232 D10 2.90215 0.00001 0.00199 0.00117 0.00316 2.90531 D11 0.93168 0.00002 0.00210 0.00125 0.00335 0.93503 D12 -1.22377 0.00002 0.00226 0.00110 0.00335 -1.22042 D13 0.73491 0.00000 0.00172 0.00137 0.00309 0.73801 D14 -1.23555 0.00002 0.00184 0.00144 0.00328 -1.23227 D15 2.89218 0.00002 0.00199 0.00129 0.00329 2.89546 D16 -1.40220 -0.00001 0.00182 0.00108 0.00291 -1.39929 D17 2.91052 0.00000 0.00194 0.00116 0.00310 2.91361 D18 0.75507 0.00000 0.00209 0.00101 0.00310 0.75817 D19 -1.18429 0.00000 -0.00030 0.00178 0.00149 -1.18281 D20 3.00686 0.00000 -0.00023 0.00170 0.00147 3.00833 D21 0.91024 -0.00001 -0.00032 0.00165 0.00133 0.91157 D22 0.98701 0.00002 -0.00016 0.00170 0.00154 0.98855 D23 -1.10502 0.00002 -0.00009 0.00161 0.00152 -1.10350 D24 3.08154 0.00000 -0.00018 0.00156 0.00138 3.08292 D25 3.13119 0.00002 -0.00023 0.00181 0.00157 3.13277 D26 1.03916 0.00002 -0.00016 0.00172 0.00156 1.04072 D27 -1.05747 0.00001 -0.00025 0.00167 0.00142 -1.05605 D28 3.07469 0.00000 0.00032 -0.00070 -0.00038 3.07431 D29 0.99730 0.00000 0.00044 -0.00064 -0.00019 0.99711 D30 -1.14486 -0.00002 0.00044 -0.00086 -0.00042 -1.14529 D31 0.10705 -0.00001 -0.00874 -0.00320 -0.01195 0.09510 D32 3.09726 0.00000 -0.00442 -0.00038 -0.00480 3.09246 D33 2.25891 0.00002 -0.00865 -0.00334 -0.01200 2.24691 D34 -1.03407 0.00004 -0.00433 -0.00052 -0.00485 -1.03892 D35 -2.02267 -0.00002 -0.00878 -0.00341 -0.01219 -2.03486 D36 0.96755 -0.00001 -0.00446 -0.00059 -0.00505 0.96250 D37 0.83048 0.00000 0.00604 0.00207 0.00811 0.83858 D38 -1.23238 0.00000 0.00645 0.00212 0.00857 -1.22382 D39 2.95122 0.00000 0.00594 0.00193 0.00787 2.95909 D40 -2.46314 0.00001 0.01034 0.00490 0.01524 -2.44790 D41 1.75718 0.00002 0.01075 0.00495 0.01570 1.77288 D42 -0.34240 0.00001 0.01024 0.00476 0.01501 -0.32739 D43 -1.65904 -0.00001 -0.00089 0.00039 -0.00050 -1.65953 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.023283 0.001800 NO RMS Displacement 0.004488 0.001200 NO Predicted change in Energy=-5.129100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.235022 -1.577609 -1.658763 2 6 0 1.015587 -1.539713 -0.900063 3 1 0 0.992380 -2.468613 -0.330904 4 1 0 1.981181 -1.463520 -1.398496 5 6 0 0.815223 -0.359665 0.041509 6 6 0 -0.593351 -0.360241 0.652796 7 1 0 -0.618168 0.345425 1.492462 8 1 0 -0.755256 -1.345074 1.113323 9 6 0 -1.693943 -0.046220 -0.294464 10 1 0 -1.471450 0.072676 -1.346402 11 6 0 -3.104932 -0.077392 0.163108 12 1 0 -3.233808 0.471333 1.101528 13 1 0 -3.439297 -1.104228 0.365087 14 1 0 -3.784664 0.345699 -0.574857 15 6 0 1.874543 -0.344955 1.134741 16 1 0 1.736720 -1.194201 1.805187 17 1 0 1.803812 0.571292 1.718162 18 1 0 2.871005 -0.404484 0.698105 19 8 0 0.991685 0.766400 -0.833373 20 8 0 0.747510 1.973720 -0.123713 21 1 0 -0.179440 2.136270 -0.337495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089194 0.000000 3 H 1.769376 1.089649 0.000000 4 H 1.769131 1.089318 1.768528 0.000000 5 C 2.170471 1.522898 2.148893 2.156749 0.000000 6 C 2.740711 2.528084 2.815572 3.471777 1.535498 7 H 3.788959 3.456454 3.719858 4.287951 2.158014 8 H 2.952827 2.688399 2.530290 3.716362 2.141546 9 C 2.815559 3.152590 3.617409 4.090741 2.550890 10 H 2.394380 2.997393 3.682369 3.779321 2.709628 11 C 4.089640 4.499709 4.769691 5.498044 3.932184 12 H 4.883662 5.109601 5.343764 6.098350 4.267182 13 H 4.221455 4.651477 4.688892 5.711470 4.331283 14 H 4.586049 5.167489 5.549777 6.098903 4.694295 15 C 3.465708 2.511111 2.726950 2.771254 1.522344 16 H 3.794872 2.820955 2.596354 3.224264 2.157816 17 H 4.299128 3.454380 3.754746 3.726321 2.157580 18 H 3.725515 2.699160 2.974680 2.511788 2.158558 19 O 2.597726 2.307200 3.273803 2.504197 1.436864 20 O 3.902687 3.608157 4.453899 3.868027 2.340207 21 H 3.963637 3.906075 4.751648 4.330414 2.713427 6 7 8 9 10 6 C 0.000000 7 H 1.097095 0.000000 8 H 1.099179 1.737908 0.000000 9 C 1.485670 2.122212 2.133078 0.000000 10 H 2.226043 2.976849 2.928002 1.081764 0.000000 11 C 2.574458 2.851307 2.833885 1.483655 2.229216 12 H 2.804440 2.647688 3.072897 2.141924 3.042564 13 H 2.955622 3.366190 2.796774 2.144912 2.861245 14 H 3.491413 3.781601 3.858236 2.145538 2.453729 15 C 2.514559 2.611167 2.813634 3.855640 4.186425 16 H 2.729969 2.830856 2.590634 4.182804 4.672242 17 H 2.783729 2.442938 3.253785 4.082435 4.513037 18 H 3.464935 3.656186 3.769202 4.685329 4.823340 19 O 2.447521 2.859783 3.361510 2.857162 2.609882 20 O 2.801473 2.669915 3.847461 3.173328 3.167447 21 H 2.717456 2.597759 3.815258 2.656846 2.635450 11 12 13 14 15 11 C 0.000000 12 H 1.094688 0.000000 13 H 1.098630 1.751276 0.000000 14 H 1.088869 1.769038 1.762119 0.000000 15 C 5.080436 5.173265 5.422707 5.952004 0.000000 16 H 5.233095 5.289167 5.373373 6.206577 1.090739 17 H 5.189870 5.076203 5.668189 6.044824 1.088527 18 H 6.008746 6.180497 6.357709 6.817708 1.089556 19 O 4.299678 4.656791 4.956729 4.801805 2.426525 20 O 4.373858 4.428236 5.219391 4.836795 2.868826 21 H 3.702621 3.764567 4.649851 4.032384 3.541582 16 17 18 19 20 16 H 0.000000 17 H 1.768910 0.000000 18 H 1.770843 1.769620 0.000000 19 O 3.370613 2.684762 2.692256 0.000000 20 O 3.838609 2.544618 3.292488 1.421571 0.000000 21 H 4.399409 3.257019 4.102818 1.869218 0.965071 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.243070 -1.552584 -1.676901 2 6 0 1.024215 -1.520703 -0.918522 3 1 0 1.006757 -2.457392 -0.362065 4 1 0 1.988844 -1.432360 -1.416819 5 6 0 0.818315 -0.354734 0.039255 6 6 0 -0.589586 -0.371467 0.651862 7 1 0 -0.617422 0.322536 1.501100 8 1 0 -0.745545 -1.363371 1.099071 9 6 0 -1.692903 -0.050675 -0.289944 10 1 0 -1.472185 0.083787 -1.340380 11 6 0 -3.103211 -0.095918 0.168547 12 1 0 -3.234131 0.439237 1.114492 13 1 0 -3.431670 -1.127253 0.356829 14 1 0 -3.786058 0.333416 -0.562909 15 6 0 1.878695 -0.349050 1.131545 16 1 0 1.746288 -1.208112 1.790479 17 1 0 1.803508 0.558749 1.727478 18 1 0 2.875009 -0.397087 0.693158 19 8 0 0.987612 0.784117 -0.820358 20 8 0 0.737505 1.980275 -0.094055 21 1 0 -0.190557 2.140575 -0.304689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7040752 1.3929224 1.1845096 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.7160088535 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.7027936287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000103 0.000836 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796437120 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000018088 -0.000000828 0.000012311 2 6 0.000045131 -0.000041751 -0.000070978 3 1 -0.000013913 0.000016967 -0.000015736 4 1 -0.000021241 -0.000009809 0.000012404 5 6 -0.000061347 0.000000094 0.000136993 6 6 0.000049283 0.000054300 -0.000103236 7 1 -0.000021674 -0.000016890 0.000010846 8 1 0.000005063 0.000013076 0.000008922 9 6 0.000013509 -0.000058078 0.000015034 10 1 -0.000016324 0.000016462 0.000014508 11 6 -0.000025180 0.000006652 -0.000003055 12 1 -0.000001901 -0.000001766 -0.000012166 13 1 0.000006987 0.000025854 0.000000650 14 1 0.000007542 -0.000010092 0.000016388 15 6 0.000006271 0.000041726 -0.000030741 16 1 0.000009849 0.000002997 -0.000004710 17 1 0.000024731 -0.000024961 0.000029794 18 1 -0.000029920 0.000013070 0.000007677 19 8 -0.000006107 -0.000009798 -0.000040682 20 8 -0.000074558 -0.000010660 0.000006090 21 1 0.000085710 -0.000006566 0.000009686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136993 RMS 0.000035196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085394 RMS 0.000020117 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.02D-06 DEPred=-5.13D-07 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 7.0378D-01 1.1753D-01 Trust test= 1.99D+00 RLast= 3.92D-02 DXMaxT set to 4.18D-01 ITU= 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00317 0.00356 0.00491 0.00842 Eigenvalues --- 0.00884 0.01166 0.02033 0.04016 0.04623 Eigenvalues --- 0.05491 0.05550 0.05643 0.05664 0.05704 Eigenvalues --- 0.05836 0.07042 0.07207 0.07236 0.09922 Eigenvalues --- 0.13199 0.15643 0.15867 0.15988 0.15990 Eigenvalues --- 0.16000 0.16003 0.16024 0.16058 0.16091 Eigenvalues --- 0.16218 0.16505 0.16753 0.17514 0.22012 Eigenvalues --- 0.23217 0.26399 0.28609 0.29276 0.31739 Eigenvalues --- 0.32949 0.33031 0.33156 0.33456 0.33647 Eigenvalues --- 0.34066 0.34154 0.34216 0.34230 0.34307 Eigenvalues --- 0.34345 0.34954 0.35329 0.37093 0.37425 Eigenvalues --- 0.43396 0.53586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.03186224D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70196 -0.37100 -0.88178 0.49852 0.05231 Iteration 1 RMS(Cart)= 0.00347250 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 -0.00002 -0.00012 0.00003 -0.00009 2.05819 R2 2.05914 -0.00002 -0.00005 -0.00002 -0.00006 2.05908 R3 2.05851 -0.00003 -0.00012 0.00003 -0.00009 2.05843 R4 2.87786 0.00007 0.00009 0.00010 0.00019 2.87805 R5 2.90167 -0.00004 -0.00044 0.00011 -0.00033 2.90134 R6 2.87681 0.00001 -0.00011 0.00001 -0.00010 2.87671 R7 2.71528 0.00000 0.00017 -0.00010 0.00006 2.71534 R8 2.07321 0.00000 0.00003 0.00006 0.00009 2.07330 R9 2.07715 -0.00001 -0.00013 0.00002 -0.00011 2.07704 R10 2.80751 -0.00001 -0.00019 0.00003 -0.00016 2.80735 R11 2.04424 -0.00002 -0.00007 -0.00004 -0.00011 2.04413 R12 2.80370 0.00001 -0.00006 0.00003 -0.00003 2.80367 R13 2.06866 -0.00001 0.00006 0.00006 0.00012 2.06878 R14 2.07611 -0.00003 -0.00018 0.00000 -0.00017 2.07594 R15 2.05766 -0.00002 -0.00017 0.00004 -0.00013 2.05753 R16 2.06120 -0.00001 -0.00002 -0.00002 -0.00004 2.06116 R17 2.05702 -0.00001 -0.00008 0.00005 -0.00003 2.05698 R18 2.05896 -0.00003 -0.00015 0.00005 -0.00009 2.05887 R19 2.68638 -0.00001 0.00011 -0.00003 0.00009 2.68647 R20 1.82372 -0.00009 -0.00031 0.00006 -0.00024 1.82348 A1 1.89538 -0.00001 -0.00008 -0.00001 -0.00009 1.89530 A2 1.89542 0.00000 0.00014 -0.00004 0.00010 1.89553 A3 1.94265 0.00000 -0.00016 0.00000 -0.00017 1.94249 A4 1.89389 0.00000 0.00001 0.00004 0.00005 1.89395 A5 1.91220 0.00000 0.00006 -0.00007 0.00000 1.91220 A6 1.92338 0.00001 0.00002 0.00008 0.00010 1.92349 A7 1.94608 0.00001 -0.00009 0.00026 0.00018 1.94626 A8 1.93899 -0.00001 -0.00007 0.00001 -0.00006 1.93893 A9 1.78713 -0.00001 -0.00016 -0.00005 -0.00021 1.78691 A10 1.93098 0.00001 0.00014 0.00014 0.00028 1.93126 A11 1.93409 0.00000 0.00001 -0.00007 -0.00007 1.93402 A12 1.92221 -0.00001 0.00015 -0.00031 -0.00016 1.92205 A13 1.90202 -0.00001 -0.00015 0.00000 -0.00016 1.90186 A14 1.87785 -0.00002 0.00011 0.00002 0.00013 1.87798 A15 2.01049 0.00007 0.00020 0.00015 0.00035 2.01084 A16 1.82586 0.00000 -0.00020 -0.00011 -0.00031 1.82555 A17 1.91270 -0.00003 0.00017 -0.00014 0.00004 1.91273 A18 1.92559 -0.00002 -0.00017 0.00005 -0.00012 1.92547 A19 2.08390 0.00002 0.00024 0.00010 0.00033 2.08423 A20 2.09837 0.00000 -0.00005 0.00005 -0.00001 2.09837 A21 2.09188 -0.00001 0.00045 0.00003 0.00048 2.09235 A22 1.94530 0.00000 0.00005 -0.00003 0.00001 1.94532 A23 1.94527 0.00000 -0.00007 0.00006 -0.00001 1.94525 A24 1.95681 0.00001 0.00008 0.00002 0.00010 1.95690 A25 1.84946 0.00000 -0.00022 -0.00002 -0.00024 1.84922 A26 1.88886 -0.00001 -0.00019 -0.00004 -0.00023 1.88863 A27 1.87316 0.00000 0.00035 0.00002 0.00037 1.87353 A28 1.92406 0.00000 0.00004 -0.00013 -0.00009 1.92397 A29 1.92603 0.00006 0.00035 0.00018 0.00053 1.92656 A30 1.92632 -0.00002 -0.00019 0.00000 -0.00019 1.92613 A31 1.89411 -0.00003 -0.00014 0.00001 -0.00013 1.89398 A32 1.89584 0.00000 -0.00007 0.00001 -0.00006 1.89578 A33 1.89674 -0.00002 0.00000 -0.00007 -0.00007 1.89667 A34 1.91827 -0.00005 -0.00001 -0.00018 -0.00019 1.91809 A35 1.76954 0.00000 -0.00012 0.00013 0.00001 1.76955 D1 0.93706 0.00000 0.00113 0.00079 0.00192 0.93898 D2 3.09984 0.00001 0.00120 0.00117 0.00237 3.10221 D3 -1.13169 0.00000 0.00126 0.00078 0.00204 -1.12965 D4 -1.15948 0.00000 0.00129 0.00085 0.00214 -1.15734 D5 1.00330 0.00002 0.00136 0.00122 0.00258 1.00588 D6 3.05496 0.00000 0.00142 0.00084 0.00225 3.05721 D7 3.04107 0.00000 0.00122 0.00079 0.00201 3.04308 D8 -1.07934 0.00001 0.00129 0.00117 0.00246 -1.07688 D9 0.97232 0.00000 0.00135 0.00078 0.00213 0.97445 D10 2.90531 0.00000 0.00248 -0.00011 0.00237 2.90767 D11 0.93503 0.00002 0.00273 0.00001 0.00273 0.93776 D12 -1.22042 0.00001 0.00273 -0.00018 0.00255 -1.21787 D13 0.73801 -0.00001 0.00253 -0.00041 0.00212 0.74012 D14 -1.23227 0.00001 0.00278 -0.00030 0.00248 -1.22979 D15 2.89546 0.00000 0.00278 -0.00048 0.00230 2.89776 D16 -1.39929 -0.00001 0.00223 -0.00006 0.00217 -1.39712 D17 2.91361 0.00001 0.00248 0.00005 0.00254 2.91615 D18 0.75817 0.00000 0.00249 -0.00013 0.00235 0.76052 D19 -1.18281 0.00000 0.00203 0.00065 0.00268 -1.18013 D20 3.00833 -0.00001 0.00195 0.00061 0.00256 3.01089 D21 0.91157 -0.00001 0.00185 0.00058 0.00243 0.91400 D22 0.98855 0.00002 0.00197 0.00110 0.00306 0.99161 D23 -1.10350 0.00001 0.00189 0.00105 0.00295 -1.10055 D24 3.08292 0.00001 0.00179 0.00103 0.00282 3.08574 D25 3.13277 0.00002 0.00218 0.00089 0.00306 3.13583 D26 1.04072 0.00001 0.00210 0.00084 0.00294 1.04366 D27 -1.05605 0.00001 0.00200 0.00082 0.00281 -1.05323 D28 3.07431 0.00002 0.00075 0.00067 0.00143 3.07574 D29 0.99711 0.00001 0.00094 0.00043 0.00137 0.99848 D30 -1.14529 0.00000 0.00065 0.00052 0.00117 -1.14411 D31 0.09510 -0.00001 -0.00754 -0.00112 -0.00867 0.08644 D32 3.09246 0.00001 -0.00249 0.00033 -0.00216 3.09031 D33 2.24691 0.00002 -0.00746 -0.00113 -0.00859 2.23832 D34 -1.03892 0.00003 -0.00241 0.00033 -0.00208 -1.04099 D35 -2.03486 -0.00001 -0.00770 -0.00130 -0.00900 -2.04386 D36 0.96250 0.00000 -0.00265 0.00016 -0.00249 0.96001 D37 0.83858 0.00000 0.00488 0.00097 0.00585 0.84443 D38 -1.22382 0.00000 0.00517 0.00098 0.00615 -1.21766 D39 2.95909 0.00000 0.00472 0.00091 0.00563 2.96472 D40 -2.44790 0.00001 0.00994 0.00244 0.01238 -2.43553 D41 1.77288 0.00001 0.01023 0.00245 0.01268 1.78556 D42 -0.32739 0.00001 0.00978 0.00238 0.01215 -0.31524 D43 -1.65953 -0.00002 -0.00156 -0.00154 -0.00310 -1.66264 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.017326 0.001800 NO RMS Displacement 0.003473 0.001200 NO Predicted change in Energy=-3.960890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.234912 -1.575225 -1.660220 2 6 0 1.014383 -1.539500 -0.900357 3 1 0 0.988172 -2.468665 -0.331826 4 1 0 1.980901 -1.465116 -1.397171 5 6 0 0.814889 -0.359518 0.041647 6 6 0 -0.593527 -0.358899 0.652855 7 1 0 -0.618168 0.348430 1.491189 8 1 0 -0.755438 -1.342628 1.115599 9 6 0 -1.694409 -0.046954 -0.294621 10 1 0 -1.471387 0.077872 -1.345701 11 6 0 -3.105387 -0.080041 0.162795 12 1 0 -3.236332 0.473899 1.097933 13 1 0 -3.436275 -1.106637 0.371124 14 1 0 -3.786338 0.336531 -0.577651 15 6 0 1.874480 -0.345775 1.134554 16 1 0 1.737914 -1.196673 1.803127 17 1 0 1.803226 0.568972 1.720226 18 1 0 2.870754 -0.403286 0.697337 19 8 0 0.992276 0.766524 -0.833130 20 8 0 0.750846 1.973950 -0.122616 21 1 0 -0.175133 2.139640 -0.337612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089148 0.000000 3 H 1.769256 1.089616 0.000000 4 H 1.769124 1.089272 1.768497 0.000000 5 C 2.170408 1.523000 2.148956 2.156879 0.000000 6 C 2.741547 2.528174 2.814691 3.471888 1.535321 7 H 3.789403 3.456733 3.720180 4.287976 2.157780 8 H 2.956360 2.689815 2.530449 3.717064 2.141449 9 C 2.814739 3.151534 3.614182 4.090807 2.550951 10 H 2.396479 2.998880 3.682693 3.781766 2.709817 11 C 4.088589 4.498090 4.765228 5.497477 3.932092 12 H 4.884246 5.110335 5.343158 6.099578 4.268808 13 H 4.221795 4.648913 4.682414 5.709744 4.328873 14 H 4.582272 5.164354 5.543059 6.097425 4.694604 15 C 3.465616 2.511097 2.728090 2.770177 1.522290 16 H 3.794350 2.819549 2.595785 3.220716 2.157687 17 H 4.299373 3.454763 3.755326 3.726559 2.157899 18 H 3.725477 2.699949 2.978101 2.511231 2.158338 19 O 2.596434 2.307110 3.273801 2.505143 1.436898 20 O 3.902186 3.608139 4.453866 3.868423 2.340119 21 H 3.964550 3.907391 4.752872 4.331907 2.714733 6 7 8 9 10 6 C 0.000000 7 H 1.097144 0.000000 8 H 1.099123 1.737697 0.000000 9 C 1.485585 2.122202 2.132876 0.000000 10 H 2.226126 2.974749 2.930598 1.081706 0.000000 11 C 2.574366 2.852100 2.832706 1.483638 2.229451 12 H 2.806434 2.650505 3.074886 2.141967 3.040266 13 H 2.952915 3.363554 2.792279 2.144817 2.865543 14 H 3.491678 3.783852 3.856556 2.145538 2.452713 15 C 2.514610 2.611974 2.812569 3.856009 4.186403 16 H 2.731411 2.834744 2.590521 4.183688 4.673243 17 H 2.782920 2.442181 3.250623 4.083188 4.512669 18 H 3.464851 3.656208 3.769161 4.685261 4.822832 19 O 2.447346 2.858460 3.361633 2.858324 2.608947 20 O 2.801941 2.668498 3.847305 3.176934 3.166917 21 H 2.720069 2.597928 3.817692 2.662939 2.635793 11 12 13 14 15 11 C 0.000000 12 H 1.094751 0.000000 13 H 1.098539 1.751092 0.000000 14 H 1.088800 1.768885 1.762229 0.000000 15 C 5.080748 5.176255 5.419027 5.953322 0.000000 16 H 5.234034 5.294454 5.369448 6.207751 1.090719 17 H 5.190500 5.078724 5.663931 6.047933 1.088509 18 H 6.008700 6.182753 6.354505 6.818343 1.089508 19 O 4.301090 4.657871 4.956917 4.804718 2.426371 20 O 4.378455 4.431420 5.221664 4.845022 2.867779 21 H 3.709956 3.769141 4.655714 4.043467 3.541960 16 17 18 19 20 16 H 0.000000 17 H 1.768797 0.000000 18 H 1.770752 1.769521 0.000000 19 O 3.370456 2.686316 2.690626 0.000000 20 O 3.838703 2.545100 3.289010 1.421617 0.000000 21 H 4.401534 3.258159 4.100612 1.869179 0.964942 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.240481 -1.550792 -1.678027 2 6 0 1.020652 -1.521963 -0.918590 3 1 0 0.998969 -2.458752 -0.362515 4 1 0 1.986290 -1.436883 -1.415399 5 6 0 0.817287 -0.355535 0.039333 6 6 0 -0.590429 -0.369002 0.652004 7 1 0 -0.617083 0.326939 1.499753 8 1 0 -0.747703 -1.359505 1.101715 9 6 0 -1.693674 -0.049035 -0.290034 10 1 0 -1.472361 0.090775 -1.339588 11 6 0 -3.103984 -0.094159 0.168410 12 1 0 -3.236191 0.446668 1.111016 13 1 0 -3.430341 -1.124830 0.363338 14 1 0 -3.787506 0.329418 -0.565665 15 6 0 1.878043 -0.351965 1.131190 16 1 0 1.745790 -1.212296 1.788463 17 1 0 1.803624 0.554559 1.729126 18 1 0 2.874055 -0.399440 0.692175 19 8 0 0.988976 0.782843 -0.820488 20 8 0 0.743300 1.979632 -0.093622 21 1 0 -0.183606 2.144296 -0.305390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7040802 1.3924572 1.1841427 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.6982548929 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.6850402804 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000016 0.000718 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796437669 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000001492 -0.000000437 -0.000006326 2 6 0.000011804 -0.000011206 -0.000008310 3 1 -0.000007707 -0.000000883 -0.000001199 4 1 -0.000001618 -0.000000218 -0.000000438 5 6 -0.000005317 0.000017185 0.000024768 6 6 0.000010961 0.000015476 -0.000031294 7 1 -0.000007520 -0.000002075 0.000012742 8 1 0.000004853 -0.000008374 0.000006259 9 6 0.000014076 -0.000013211 -0.000002894 10 1 -0.000005179 0.000001706 -0.000003914 11 6 -0.000002943 0.000004816 0.000001388 12 1 -0.000003096 0.000004926 0.000005286 13 1 -0.000005548 -0.000000527 0.000002816 14 1 -0.000004026 -0.000001247 -0.000002308 15 6 0.000001368 -0.000001026 0.000013738 16 1 0.000006444 -0.000008208 0.000007891 17 1 0.000008644 -0.000006139 0.000010040 18 1 -0.000002917 0.000004867 -0.000003223 19 8 -0.000011913 0.000012123 -0.000023962 20 8 -0.000006973 -0.000008217 0.000002216 21 1 0.000008098 0.000000670 -0.000003277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031294 RMS 0.000009203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029817 RMS 0.000007024 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.49D-07 DEPred=-3.96D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.15D-02 DXMaxT set to 4.18D-01 ITU= 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00255 0.00328 0.00493 0.00786 Eigenvalues --- 0.00873 0.01129 0.02020 0.04014 0.04634 Eigenvalues --- 0.05411 0.05526 0.05615 0.05655 0.05705 Eigenvalues --- 0.05753 0.07040 0.07226 0.07278 0.09913 Eigenvalues --- 0.13182 0.15571 0.15782 0.15881 0.15992 Eigenvalues --- 0.16000 0.16005 0.16018 0.16033 0.16079 Eigenvalues --- 0.16190 0.16396 0.16769 0.17453 0.21972 Eigenvalues --- 0.22831 0.26176 0.28347 0.29322 0.31476 Eigenvalues --- 0.32935 0.33010 0.33170 0.33454 0.33652 Eigenvalues --- 0.34069 0.34153 0.34214 0.34224 0.34306 Eigenvalues --- 0.34360 0.34901 0.35192 0.36645 0.38429 Eigenvalues --- 0.44471 0.54239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.34727676D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18911 -0.02416 -0.28439 -0.02599 0.14543 Iteration 1 RMS(Cart)= 0.00100897 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00001 -0.00004 0.00004 0.00000 2.05819 R2 2.05908 0.00000 -0.00002 0.00001 -0.00001 2.05907 R3 2.05843 0.00000 -0.00004 0.00002 -0.00002 2.05841 R4 2.87805 0.00002 0.00009 0.00000 0.00010 2.87815 R5 2.90134 -0.00001 -0.00017 0.00007 -0.00011 2.90123 R6 2.87671 0.00003 -0.00004 0.00011 0.00007 2.87678 R7 2.71534 0.00002 0.00003 0.00003 0.00007 2.71541 R8 2.07330 0.00001 -0.00001 0.00004 0.00003 2.07333 R9 2.07704 0.00001 0.00000 0.00003 0.00003 2.07707 R10 2.80735 0.00000 -0.00007 0.00004 -0.00003 2.80732 R11 2.04413 0.00000 -0.00002 0.00001 -0.00001 2.04412 R12 2.80367 0.00002 0.00000 0.00004 0.00005 2.80372 R13 2.06878 0.00001 -0.00001 0.00004 0.00003 2.06881 R14 2.07594 0.00000 -0.00004 0.00003 -0.00001 2.07592 R15 2.05753 0.00000 -0.00003 0.00003 0.00000 2.05754 R16 2.06116 0.00001 0.00000 0.00003 0.00002 2.06118 R17 2.05698 0.00000 -0.00002 0.00001 -0.00001 2.05698 R18 2.05887 0.00000 -0.00005 0.00003 -0.00001 2.05886 R19 2.68647 -0.00001 0.00005 -0.00004 0.00002 2.68648 R20 1.82348 -0.00001 -0.00011 0.00005 -0.00006 1.82342 A1 1.89530 0.00000 -0.00004 -0.00001 -0.00005 1.89525 A2 1.89553 0.00000 0.00003 -0.00004 -0.00001 1.89552 A3 1.94249 0.00000 -0.00006 0.00003 -0.00003 1.94245 A4 1.89395 0.00000 0.00003 0.00003 0.00006 1.89400 A5 1.91220 0.00000 0.00003 -0.00002 0.00001 1.91221 A6 1.92349 0.00000 0.00002 0.00000 0.00003 1.92351 A7 1.94626 0.00000 0.00006 -0.00006 0.00001 1.94627 A8 1.93893 0.00000 -0.00008 -0.00002 -0.00010 1.93884 A9 1.78691 -0.00001 -0.00009 -0.00001 -0.00010 1.78682 A10 1.93126 0.00000 0.00009 -0.00002 0.00007 1.93133 A11 1.93402 0.00000 -0.00002 0.00000 -0.00002 1.93400 A12 1.92205 0.00001 0.00002 0.00011 0.00012 1.92217 A13 1.90186 0.00000 0.00002 -0.00002 0.00001 1.90187 A14 1.87798 -0.00001 -0.00002 -0.00002 -0.00004 1.87794 A15 2.01084 0.00001 0.00016 -0.00001 0.00015 2.01099 A16 1.82555 0.00000 -0.00012 0.00000 -0.00012 1.82543 A17 1.91273 -0.00001 -0.00005 0.00001 -0.00003 1.91270 A18 1.92547 0.00000 -0.00002 0.00003 0.00001 1.92548 A19 2.08423 0.00001 0.00010 0.00002 0.00013 2.08435 A20 2.09837 0.00000 -0.00001 0.00001 0.00001 2.09837 A21 2.09235 0.00000 0.00000 0.00001 0.00002 2.09237 A22 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A23 1.94525 0.00001 0.00002 0.00005 0.00007 1.94532 A24 1.95690 0.00000 0.00000 0.00000 0.00000 1.95690 A25 1.84922 0.00000 -0.00001 -0.00002 -0.00003 1.84919 A26 1.88863 0.00000 -0.00003 -0.00001 -0.00004 1.88859 A27 1.87353 0.00000 0.00001 -0.00001 0.00000 1.87352 A28 1.92397 0.00001 -0.00001 0.00005 0.00004 1.92401 A29 1.92656 0.00002 0.00024 0.00000 0.00024 1.92680 A30 1.92613 -0.00001 -0.00011 -0.00003 -0.00014 1.92599 A31 1.89398 -0.00001 -0.00007 0.00001 -0.00005 1.89393 A32 1.89578 0.00000 -0.00003 0.00000 -0.00003 1.89575 A33 1.89667 -0.00001 -0.00002 -0.00003 -0.00006 1.89661 A34 1.91809 0.00000 -0.00007 0.00002 -0.00005 1.91804 A35 1.76955 0.00000 -0.00003 -0.00003 -0.00006 1.76949 D1 0.93898 0.00000 0.00092 0.00025 0.00118 0.94016 D2 3.10221 0.00000 0.00104 0.00017 0.00121 3.10341 D3 -1.12965 0.00001 0.00097 0.00028 0.00125 -1.12840 D4 -1.15734 0.00000 0.00100 0.00025 0.00125 -1.15609 D5 1.00588 0.00000 0.00111 0.00017 0.00128 1.00716 D6 3.05721 0.00001 0.00105 0.00028 0.00133 3.05854 D7 3.04308 0.00000 0.00093 0.00023 0.00116 3.04424 D8 -1.07688 0.00000 0.00104 0.00015 0.00119 -1.07569 D9 0.97445 0.00001 0.00098 0.00026 0.00124 0.97568 D10 2.90767 0.00000 0.00067 0.00005 0.00072 2.90840 D11 0.93776 0.00001 0.00082 0.00007 0.00088 0.93865 D12 -1.21787 0.00000 0.00075 0.00005 0.00079 -1.21708 D13 0.74012 0.00000 0.00066 0.00013 0.00079 0.74091 D14 -1.22979 0.00001 0.00080 0.00015 0.00095 -1.22884 D15 2.89776 0.00001 0.00073 0.00013 0.00086 2.89862 D16 -1.39712 -0.00001 0.00059 0.00001 0.00060 -1.39652 D17 2.91615 0.00000 0.00073 0.00003 0.00076 2.91691 D18 0.76052 0.00000 0.00066 0.00001 0.00067 0.76119 D19 -1.18013 0.00000 0.00129 0.00017 0.00147 -1.17866 D20 3.01089 0.00000 0.00123 0.00012 0.00136 3.01225 D21 0.91400 0.00000 0.00118 0.00018 0.00136 0.91536 D22 0.99161 0.00000 0.00139 0.00007 0.00146 0.99307 D23 -1.10055 0.00000 0.00133 0.00002 0.00135 -1.09921 D24 3.08574 0.00000 0.00127 0.00008 0.00135 3.08709 D25 3.13583 0.00001 0.00144 0.00013 0.00157 3.13739 D26 1.04366 0.00000 0.00138 0.00008 0.00146 1.04512 D27 -1.05323 0.00000 0.00132 0.00014 0.00146 -1.05177 D28 3.07574 0.00000 0.00021 -0.00007 0.00014 3.07588 D29 0.99848 0.00000 0.00020 -0.00001 0.00020 0.99867 D30 -1.14411 0.00000 0.00008 -0.00005 0.00003 -1.14408 D31 0.08644 0.00000 -0.00019 -0.00001 -0.00020 0.08623 D32 3.09031 0.00000 0.00074 0.00032 0.00106 3.09136 D33 2.23832 0.00001 -0.00008 -0.00003 -0.00011 2.23821 D34 -1.04099 0.00001 0.00085 0.00030 0.00115 -1.03984 D35 -2.04386 0.00000 -0.00026 -0.00001 -0.00027 -2.04413 D36 0.96001 0.00000 0.00066 0.00033 0.00099 0.96100 D37 0.84443 0.00000 -0.00008 0.00053 0.00045 0.84488 D38 -1.21766 0.00000 -0.00008 0.00052 0.00044 -1.21722 D39 2.96472 0.00000 -0.00011 0.00051 0.00040 2.96512 D40 -2.43553 0.00000 0.00086 0.00086 0.00172 -2.43380 D41 1.78556 0.00000 0.00086 0.00086 0.00172 1.78728 D42 -0.31524 0.00000 0.00083 0.00084 0.00167 -0.31357 D43 -1.66264 -0.00001 -0.00077 -0.00037 -0.00115 -1.66378 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003886 0.001800 NO RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-6.436548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.235771 -1.574183 -1.661200 2 6 0 1.014507 -1.539291 -0.900546 3 1 0 0.986994 -2.468637 -0.332380 4 1 0 1.981563 -1.465428 -1.396371 5 6 0 0.814872 -0.359452 0.041692 6 6 0 -0.593556 -0.358981 0.652732 7 1 0 -0.618511 0.348748 1.490739 8 1 0 -0.755110 -1.342510 1.116068 9 6 0 -1.694582 -0.047949 -0.294854 10 1 0 -1.471755 0.076615 -1.345999 11 6 0 -3.105475 -0.080005 0.162975 12 1 0 -3.236101 0.475591 1.097194 13 1 0 -3.436552 -1.106150 0.373181 14 1 0 -3.786534 0.335439 -0.578006 15 6 0 1.874455 -0.345981 1.134659 16 1 0 1.738799 -1.197862 1.802187 17 1 0 1.802510 0.567921 1.721559 18 1 0 2.870724 -0.402010 0.697257 19 8 0 0.992243 0.766701 -0.833006 20 8 0 0.750876 1.974034 -0.122297 21 1 0 -0.174779 2.140292 -0.338105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089148 0.000000 3 H 1.769223 1.089612 0.000000 4 H 1.769110 1.089263 1.768523 0.000000 5 C 2.170431 1.523051 2.149003 2.156936 0.000000 6 C 2.742040 2.528176 2.814113 3.471928 1.535265 7 H 3.789747 3.456831 3.720089 4.288009 2.157747 8 H 2.957826 2.690168 2.530038 3.717101 2.141385 9 C 2.814704 3.151211 3.612754 4.091043 2.551011 10 H 2.395856 2.998513 3.681192 3.782306 2.710074 11 C 4.089512 4.498316 4.764373 5.498083 3.932165 12 H 4.885101 5.110615 5.342911 6.099954 4.268696 13 H 4.224182 4.649938 4.682088 5.711073 4.329209 14 H 4.582456 5.164169 5.541637 6.097851 4.694660 15 C 3.465631 2.511088 2.728637 2.769612 1.522326 16 H 3.794175 2.818854 2.595468 3.218897 2.157757 17 H 4.299575 3.454957 3.755584 3.726668 2.158102 18 H 3.725491 2.700356 2.979855 2.510924 2.158264 19 O 2.595745 2.307088 3.273845 2.505700 1.436933 20 O 3.901718 3.608133 4.453899 3.868818 2.340117 21 H 3.964398 3.907693 4.753101 4.332545 2.715211 6 7 8 9 10 6 C 0.000000 7 H 1.097159 0.000000 8 H 1.099140 1.737639 0.000000 9 C 1.485570 2.122178 2.132884 0.000000 10 H 2.226186 2.974754 2.930745 1.081700 0.000000 11 C 2.574380 2.851627 2.833111 1.483662 2.229479 12 H 2.806618 2.650046 3.075900 2.142002 3.039950 13 H 2.952802 3.362591 2.792468 2.144882 2.866172 14 H 3.491711 3.783682 3.856803 2.145559 2.452551 15 C 2.514657 2.612340 2.812122 3.856211 4.186810 16 H 2.732187 2.836531 2.590611 4.184254 4.673652 17 H 2.782565 2.441856 3.249275 4.083488 4.513547 18 H 3.464833 3.656229 3.769166 4.685260 4.822976 19 O 2.447311 2.858146 3.361681 2.858722 2.609725 20 O 2.801986 2.668082 3.847208 3.177808 3.168239 21 H 2.720937 2.598307 3.818548 2.664596 2.637567 11 12 13 14 15 11 C 0.000000 12 H 1.094767 0.000000 13 H 1.098532 1.751080 0.000000 14 H 1.088801 1.768874 1.762221 0.000000 15 C 5.080809 5.176309 5.418903 5.953516 0.000000 16 H 5.234846 5.295950 5.369798 6.208513 1.090732 17 H 5.190117 5.077988 5.662898 6.048096 1.088505 18 H 6.008669 6.182511 6.354728 6.818299 1.089501 19 O 4.301184 4.657178 4.957487 4.804968 2.426534 20 O 4.378574 4.430404 5.221838 4.845695 2.867898 21 H 3.710766 3.768688 4.656659 4.044727 3.542591 16 17 18 19 20 16 H 0.000000 17 H 1.768770 0.000000 18 H 1.770736 1.769475 0.000000 19 O 3.370622 2.687350 2.690034 0.000000 20 O 3.839342 2.546153 3.288010 1.421625 0.000000 21 H 4.402942 3.259485 4.100044 1.869122 0.964911 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.241244 -1.549935 -1.678810 2 6 0 1.020684 -1.521904 -0.918593 3 1 0 0.997628 -2.458796 -0.362754 4 1 0 1.986870 -1.437497 -1.414429 5 6 0 0.817260 -0.355476 0.039400 6 6 0 -0.590471 -0.368903 0.651897 7 1 0 -0.617394 0.327560 1.499229 8 1 0 -0.747462 -1.359137 1.102340 9 6 0 -1.693830 -0.049897 -0.290310 10 1 0 -1.472696 0.089490 -1.339951 11 6 0 -3.104064 -0.093829 0.168561 12 1 0 -3.235923 0.448807 1.110195 13 1 0 -3.430685 -1.124024 0.365512 14 1 0 -3.787656 0.328576 -0.566125 15 6 0 1.878005 -0.352106 1.131318 16 1 0 1.746600 -1.213302 1.787650 17 1 0 1.802964 0.553641 1.730346 18 1 0 2.874004 -0.398231 0.692147 19 8 0 0.989019 0.782879 -0.820496 20 8 0 0.743491 1.979692 -0.093603 21 1 0 -0.183081 2.144974 -0.306202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7039142 1.3923498 1.1840753 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.6881427571 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.6749283762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000008 0.000017 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.796437749 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 -0.000000507 0.000000076 -0.000003290 2 6 0.000001413 0.000000825 0.000005913 3 1 -0.000000769 -0.000001786 0.000000634 4 1 0.000002268 -0.000000023 -0.000003541 5 6 0.000002558 0.000004579 -0.000016506 6 6 -0.000006048 0.000000988 0.000005898 7 1 -0.000003092 -0.000001049 0.000002698 8 1 0.000003768 -0.000005390 -0.000001249 9 6 0.000003847 0.000005584 -0.000002054 10 1 -0.000001212 -0.000001336 -0.000001735 11 6 0.000003179 0.000002058 -0.000001168 12 1 -0.000000882 0.000002753 0.000002893 13 1 -0.000001871 -0.000002078 0.000003567 14 1 -0.000001043 -0.000001050 -0.000002615 15 6 -0.000002459 -0.000000296 0.000003944 16 1 -0.000001271 -0.000001461 -0.000001138 17 1 -0.000000109 0.000003530 0.000000921 18 1 0.000002826 0.000000617 -0.000002426 19 8 -0.000000932 -0.000004016 0.000008207 20 8 0.000009969 -0.000006044 0.000002435 21 1 -0.000009633 0.000003518 -0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016506 RMS 0.000004007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010408 RMS 0.000002436 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -8.03D-08 DEPred=-6.44D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.21D-03 DXMaxT set to 4.18D-01 ITU= 0 0 1 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00212 0.00328 0.00506 0.00678 Eigenvalues --- 0.00887 0.01115 0.02044 0.04016 0.04644 Eigenvalues --- 0.05411 0.05534 0.05620 0.05654 0.05705 Eigenvalues --- 0.05936 0.07040 0.07230 0.07433 0.09931 Eigenvalues --- 0.13162 0.15586 0.15712 0.15894 0.15993 Eigenvalues --- 0.16002 0.16013 0.16023 0.16033 0.16085 Eigenvalues --- 0.16270 0.16429 0.16761 0.17430 0.21965 Eigenvalues --- 0.23139 0.26377 0.28520 0.29448 0.31442 Eigenvalues --- 0.32942 0.33011 0.33169 0.33469 0.33655 Eigenvalues --- 0.34077 0.34154 0.34221 0.34232 0.34306 Eigenvalues --- 0.34394 0.35121 0.35338 0.36299 0.38619 Eigenvalues --- 0.44857 0.55303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.61868829D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06479 0.00417 -0.13201 0.04894 0.01412 Iteration 1 RMS(Cart)= 0.00034887 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00000 0.00000 0.00000 0.00000 2.05820 R2 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R3 2.05841 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.87815 0.00000 0.00002 0.00000 0.00002 2.87817 R5 2.90123 0.00001 -0.00001 0.00001 0.00000 2.90124 R6 2.87678 0.00000 0.00000 0.00000 0.00001 2.87679 R7 2.71541 -0.00001 0.00000 -0.00002 -0.00002 2.71538 R8 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R9 2.07707 0.00000 0.00001 0.00000 0.00002 2.07709 R10 2.80732 0.00000 0.00000 0.00000 -0.00001 2.80732 R11 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R12 2.80372 0.00000 0.00001 0.00000 0.00001 2.80372 R13 2.06881 0.00000 0.00000 0.00001 0.00001 2.06882 R14 2.07592 0.00000 0.00000 0.00000 0.00001 2.07593 R15 2.05754 0.00000 0.00001 0.00000 0.00000 2.05754 R16 2.06118 0.00000 0.00000 0.00000 0.00000 2.06119 R17 2.05698 0.00000 0.00000 0.00000 0.00001 2.05698 R18 2.05886 0.00000 0.00000 0.00001 0.00001 2.05886 R19 2.68648 0.00000 0.00000 0.00000 -0.00001 2.68648 R20 1.82342 0.00001 0.00000 0.00001 0.00001 1.82342 A1 1.89525 0.00000 -0.00001 0.00000 -0.00001 1.89524 A2 1.89552 0.00000 -0.00001 -0.00001 -0.00002 1.89550 A3 1.94245 0.00000 0.00000 0.00000 0.00000 1.94245 A4 1.89400 0.00000 0.00001 0.00000 0.00001 1.89402 A5 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A6 1.92351 0.00000 0.00001 0.00001 0.00002 1.92353 A7 1.94627 0.00000 0.00002 0.00001 0.00003 1.94629 A8 1.93884 0.00000 -0.00001 0.00000 -0.00001 1.93883 A9 1.78682 0.00000 -0.00001 0.00003 0.00002 1.78683 A10 1.93133 0.00000 0.00001 -0.00003 -0.00002 1.93131 A11 1.93400 0.00000 0.00000 -0.00001 0.00000 1.93400 A12 1.92217 0.00000 -0.00001 0.00000 -0.00001 1.92216 A13 1.90187 0.00000 0.00001 0.00001 0.00002 1.90189 A14 1.87794 0.00000 -0.00001 -0.00002 -0.00003 1.87792 A15 2.01099 0.00000 0.00003 -0.00002 0.00001 2.01100 A16 1.82543 0.00000 -0.00002 0.00001 -0.00001 1.82542 A17 1.91270 0.00000 -0.00002 0.00000 -0.00002 1.91268 A18 1.92548 0.00000 0.00001 0.00002 0.00002 1.92551 A19 2.08435 0.00000 0.00002 0.00001 0.00002 2.08438 A20 2.09837 0.00000 0.00000 -0.00001 -0.00001 2.09836 A21 2.09237 0.00000 -0.00002 0.00001 -0.00001 2.09236 A22 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A23 1.94532 0.00000 0.00001 0.00002 0.00003 1.94535 A24 1.95690 0.00000 0.00000 -0.00001 -0.00001 1.95689 A25 1.84919 0.00000 0.00001 -0.00002 -0.00001 1.84918 A26 1.88859 0.00000 0.00000 0.00000 0.00000 1.88859 A27 1.87352 0.00000 -0.00002 0.00001 -0.00001 1.87351 A28 1.92401 0.00000 0.00000 -0.00001 -0.00001 1.92400 A29 1.92680 0.00000 0.00004 -0.00001 0.00003 1.92683 A30 1.92599 0.00000 -0.00002 -0.00001 -0.00003 1.92596 A31 1.89393 0.00000 -0.00001 0.00001 0.00001 1.89394 A32 1.89575 0.00000 0.00000 0.00001 0.00001 1.89576 A33 1.89661 0.00000 -0.00001 0.00000 -0.00001 1.89660 A34 1.91804 0.00000 -0.00002 0.00000 -0.00002 1.91802 A35 1.76949 0.00000 -0.00001 0.00003 0.00002 1.76951 D1 0.94016 0.00000 0.00018 0.00005 0.00023 0.94039 D2 3.10341 0.00000 0.00020 0.00002 0.00022 3.10363 D3 -1.12840 0.00000 0.00018 0.00003 0.00021 -1.12819 D4 -1.15609 0.00000 0.00019 0.00005 0.00024 -1.15585 D5 1.00716 0.00000 0.00021 0.00002 0.00023 1.00739 D6 3.05854 0.00000 0.00019 0.00003 0.00022 3.05876 D7 3.04424 0.00000 0.00018 0.00003 0.00021 3.04445 D8 -1.07569 0.00000 0.00020 0.00000 0.00020 -1.07549 D9 0.97568 0.00000 0.00017 0.00002 0.00019 0.97588 D10 2.90840 0.00000 -0.00001 -0.00004 -0.00005 2.90835 D11 0.93865 0.00000 0.00001 -0.00005 -0.00004 0.93861 D12 -1.21708 0.00000 -0.00001 -0.00005 -0.00005 -1.21713 D13 0.74091 0.00000 -0.00002 -0.00003 -0.00005 0.74086 D14 -1.22884 0.00000 0.00000 -0.00004 -0.00003 -1.22887 D15 2.89862 0.00000 -0.00002 -0.00003 -0.00005 2.89857 D16 -1.39652 0.00000 -0.00002 0.00000 -0.00002 -1.39654 D17 2.91691 0.00000 0.00001 -0.00001 0.00000 2.91691 D18 0.76119 0.00000 -0.00001 0.00000 -0.00002 0.76117 D19 -1.17866 0.00000 0.00021 0.00001 0.00022 -1.17844 D20 3.01225 0.00000 0.00019 0.00000 0.00019 3.01244 D21 0.91536 0.00000 0.00019 0.00001 0.00020 0.91556 D22 0.99307 0.00000 0.00023 0.00000 0.00023 0.99330 D23 -1.09921 0.00000 0.00022 0.00000 0.00021 -1.09899 D24 3.08709 0.00000 0.00022 0.00000 0.00022 3.08731 D25 3.13739 0.00000 0.00024 -0.00003 0.00021 3.13760 D26 1.04512 0.00000 0.00022 -0.00003 0.00019 1.04531 D27 -1.05177 0.00000 0.00022 -0.00003 0.00019 -1.05158 D28 3.07588 0.00000 0.00011 -0.00001 0.00010 3.07598 D29 0.99867 0.00000 0.00010 -0.00004 0.00006 0.99873 D30 -1.14408 0.00000 0.00009 0.00000 0.00009 -1.14399 D31 0.08623 0.00000 0.00036 0.00022 0.00059 0.08682 D32 3.09136 0.00000 0.00034 0.00026 0.00060 3.09196 D33 2.23821 0.00000 0.00038 0.00023 0.00061 2.23882 D34 -1.03984 0.00000 0.00036 0.00026 0.00062 -1.03922 D35 -2.04413 0.00000 0.00035 0.00025 0.00060 -2.04353 D36 0.96100 0.00000 0.00033 0.00028 0.00061 0.96161 D37 0.84488 0.00000 -0.00024 0.00039 0.00015 0.84503 D38 -1.21722 0.00000 -0.00026 0.00040 0.00015 -1.21708 D39 2.96512 0.00000 -0.00024 0.00039 0.00015 2.96526 D40 -2.43380 0.00000 -0.00026 0.00042 0.00016 -2.43364 D41 1.78728 0.00000 -0.00028 0.00043 0.00016 1.78744 D42 -0.31357 0.00000 -0.00026 0.00042 0.00016 -0.31341 D43 -1.66378 0.00000 -0.00025 0.00001 -0.00023 -1.66402 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001491 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-7.876620D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5231 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5353 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5223 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4369 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0972 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0991 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4856 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4837 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0948 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0985 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4216 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9649 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5899 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6053 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2944 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5184 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5613 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2091 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.5128 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.0872 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.377 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.657 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.8102 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.1323 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.9691 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5983 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.221 -DE/DX = 0.0 ! ! A16 A(7,6,8) 104.5894 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5898 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.3221 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.4246 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.228 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.884 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4585 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.4586 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.1223 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.9507 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.208 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.345 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.2375 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.3977 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.3512 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5141 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6184 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6679 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.8957 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3846 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.8671 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 177.8124 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -64.6526 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.239 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.7062 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 175.2412 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.4223 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.6325 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 55.9025 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 166.6389 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 53.7805 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -69.7334 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 42.451 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -70.4074 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 166.0787 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -80.015 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 167.1266 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 43.6127 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.5324 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.5891 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.4461 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.8987 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.9798 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8772 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.7595 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.8809 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.2621 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 176.2349 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 57.2197 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -65.5511 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 4.9408 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 177.1221 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 128.24 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -59.5787 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -117.1201 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 55.0611 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 48.408 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -69.7418 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 169.8886 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -139.4467 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 102.4035 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -17.9661 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -95.3278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.235771 -1.574183 -1.661200 2 6 0 1.014507 -1.539291 -0.900546 3 1 0 0.986994 -2.468637 -0.332380 4 1 0 1.981563 -1.465428 -1.396371 5 6 0 0.814872 -0.359452 0.041692 6 6 0 -0.593556 -0.358981 0.652732 7 1 0 -0.618511 0.348748 1.490739 8 1 0 -0.755110 -1.342510 1.116068 9 6 0 -1.694582 -0.047949 -0.294854 10 1 0 -1.471755 0.076615 -1.345999 11 6 0 -3.105475 -0.080005 0.162975 12 1 0 -3.236101 0.475591 1.097194 13 1 0 -3.436552 -1.106150 0.373181 14 1 0 -3.786534 0.335439 -0.578006 15 6 0 1.874455 -0.345981 1.134659 16 1 0 1.738799 -1.197862 1.802187 17 1 0 1.802510 0.567921 1.721559 18 1 0 2.870724 -0.402010 0.697257 19 8 0 0.992243 0.766701 -0.833006 20 8 0 0.750876 1.974034 -0.122297 21 1 0 -0.174779 2.140292 -0.338105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089148 0.000000 3 H 1.769223 1.089612 0.000000 4 H 1.769110 1.089263 1.768523 0.000000 5 C 2.170431 1.523051 2.149003 2.156936 0.000000 6 C 2.742040 2.528176 2.814113 3.471928 1.535265 7 H 3.789747 3.456831 3.720089 4.288009 2.157747 8 H 2.957826 2.690168 2.530038 3.717101 2.141385 9 C 2.814704 3.151211 3.612754 4.091043 2.551011 10 H 2.395856 2.998513 3.681192 3.782306 2.710074 11 C 4.089512 4.498316 4.764373 5.498083 3.932165 12 H 4.885101 5.110615 5.342911 6.099954 4.268696 13 H 4.224182 4.649938 4.682088 5.711073 4.329209 14 H 4.582456 5.164169 5.541637 6.097851 4.694660 15 C 3.465631 2.511088 2.728637 2.769612 1.522326 16 H 3.794175 2.818854 2.595468 3.218897 2.157757 17 H 4.299575 3.454957 3.755584 3.726668 2.158102 18 H 3.725491 2.700356 2.979855 2.510924 2.158264 19 O 2.595745 2.307088 3.273845 2.505700 1.436933 20 O 3.901718 3.608133 4.453899 3.868818 2.340117 21 H 3.964398 3.907693 4.753101 4.332545 2.715211 6 7 8 9 10 6 C 0.000000 7 H 1.097159 0.000000 8 H 1.099140 1.737639 0.000000 9 C 1.485570 2.122178 2.132884 0.000000 10 H 2.226186 2.974754 2.930745 1.081700 0.000000 11 C 2.574380 2.851627 2.833111 1.483662 2.229479 12 H 2.806618 2.650046 3.075900 2.142002 3.039950 13 H 2.952802 3.362591 2.792468 2.144882 2.866172 14 H 3.491711 3.783682 3.856803 2.145559 2.452551 15 C 2.514657 2.612340 2.812122 3.856211 4.186810 16 H 2.732187 2.836531 2.590611 4.184254 4.673652 17 H 2.782565 2.441856 3.249275 4.083488 4.513547 18 H 3.464833 3.656229 3.769166 4.685260 4.822976 19 O 2.447311 2.858146 3.361681 2.858722 2.609725 20 O 2.801986 2.668082 3.847208 3.177808 3.168239 21 H 2.720937 2.598307 3.818548 2.664596 2.637567 11 12 13 14 15 11 C 0.000000 12 H 1.094767 0.000000 13 H 1.098532 1.751080 0.000000 14 H 1.088801 1.768874 1.762221 0.000000 15 C 5.080809 5.176309 5.418903 5.953516 0.000000 16 H 5.234846 5.295950 5.369798 6.208513 1.090732 17 H 5.190117 5.077988 5.662898 6.048096 1.088505 18 H 6.008669 6.182511 6.354728 6.818299 1.089501 19 O 4.301184 4.657178 4.957487 4.804968 2.426534 20 O 4.378574 4.430404 5.221838 4.845695 2.867898 21 H 3.710766 3.768688 4.656659 4.044727 3.542591 16 17 18 19 20 16 H 0.000000 17 H 1.768770 0.000000 18 H 1.770736 1.769475 0.000000 19 O 3.370622 2.687350 2.690034 0.000000 20 O 3.839342 2.546153 3.288010 1.421625 0.000000 21 H 4.402942 3.259485 4.100044 1.869122 0.964911 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.241244 -1.549935 -1.678810 2 6 0 1.020684 -1.521904 -0.918593 3 1 0 0.997628 -2.458796 -0.362754 4 1 0 1.986870 -1.437497 -1.414429 5 6 0 0.817260 -0.355476 0.039400 6 6 0 -0.590471 -0.368903 0.651897 7 1 0 -0.617394 0.327560 1.499229 8 1 0 -0.747462 -1.359137 1.102340 9 6 0 -1.693830 -0.049897 -0.290310 10 1 0 -1.472696 0.089490 -1.339951 11 6 0 -3.104064 -0.093829 0.168561 12 1 0 -3.235923 0.448807 1.110195 13 1 0 -3.430685 -1.124024 0.365512 14 1 0 -3.787656 0.328576 -0.566125 15 6 0 1.878005 -0.352106 1.131318 16 1 0 1.746600 -1.213302 1.787650 17 1 0 1.802964 0.553641 1.730346 18 1 0 2.874004 -0.398231 0.692147 19 8 0 0.989019 0.782879 -0.820496 20 8 0 0.743491 1.979692 -0.093603 21 1 0 -0.183081 2.144974 -0.306202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7039142 1.3923498 1.1840753 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30391 -19.30211 -10.34831 -10.29726 -10.28923 Alpha occ. eigenvalues -- -10.28408 -10.27774 -10.27036 -1.22944 -1.01598 Alpha occ. eigenvalues -- -0.90844 -0.86458 -0.79553 -0.79275 -0.68675 Alpha occ. eigenvalues -- -0.66646 -0.60030 -0.58032 -0.56502 -0.53735 Alpha occ. eigenvalues -- -0.52141 -0.50968 -0.49525 -0.48206 -0.47299 Alpha occ. eigenvalues -- -0.46939 -0.45789 -0.44630 -0.42803 -0.41371 Alpha occ. eigenvalues -- -0.37381 -0.35418 -0.27288 Alpha virt. eigenvalues -- 0.02727 0.03431 0.03636 0.03959 0.05205 Alpha virt. eigenvalues -- 0.05265 0.05707 0.05886 0.06515 0.07433 Alpha virt. eigenvalues -- 0.07700 0.08085 0.08594 0.10352 0.10778 Alpha virt. eigenvalues -- 0.11072 0.11267 0.11922 0.12162 0.12579 Alpha virt. eigenvalues -- 0.13191 0.13431 0.13569 0.14308 0.14584 Alpha virt. eigenvalues -- 0.14767 0.15285 0.15613 0.16068 0.16825 Alpha virt. eigenvalues -- 0.17365 0.17467 0.18381 0.18657 0.19340 Alpha virt. eigenvalues -- 0.20060 0.20886 0.21397 0.21967 0.22366 Alpha virt. eigenvalues -- 0.22717 0.23837 0.24125 0.24513 0.24747 Alpha virt. eigenvalues -- 0.25166 0.25577 0.25872 0.26562 0.27071 Alpha virt. eigenvalues -- 0.27541 0.28355 0.29274 0.29507 0.29709 Alpha virt. eigenvalues -- 0.30515 0.31006 0.31345 0.32290 0.32785 Alpha virt. eigenvalues -- 0.33316 0.33841 0.34076 0.34654 0.34836 Alpha virt. eigenvalues -- 0.35300 0.35451 0.36563 0.36825 0.37138 Alpha virt. eigenvalues -- 0.37412 0.37908 0.38211 0.38855 0.39096 Alpha virt. eigenvalues -- 0.39487 0.39774 0.40375 0.40445 0.41218 Alpha virt. eigenvalues -- 0.41500 0.41680 0.42283 0.43328 0.43685 Alpha virt. eigenvalues -- 0.43917 0.44389 0.45076 0.45407 0.46057 Alpha virt. eigenvalues -- 0.46207 0.46676 0.47363 0.47566 0.47940 Alpha virt. eigenvalues -- 0.48381 0.48951 0.49429 0.49969 0.50348 Alpha virt. eigenvalues -- 0.50896 0.50985 0.51478 0.51726 0.51940 Alpha virt. eigenvalues -- 0.52580 0.53145 0.53753 0.54565 0.55173 Alpha virt. eigenvalues -- 0.55787 0.56022 0.56715 0.57396 0.57953 Alpha virt. eigenvalues -- 0.58237 0.59472 0.59977 0.61019 0.61404 Alpha virt. eigenvalues -- 0.61585 0.61944 0.63086 0.63950 0.64731 Alpha virt. eigenvalues -- 0.65200 0.65458 0.66172 0.67195 0.67309 Alpha virt. eigenvalues -- 0.68431 0.69003 0.70701 0.71548 0.71794 Alpha virt. eigenvalues -- 0.72147 0.73249 0.73878 0.74994 0.75551 Alpha virt. eigenvalues -- 0.75852 0.76029 0.76709 0.77453 0.78038 Alpha virt. eigenvalues -- 0.79027 0.79454 0.79636 0.80391 0.80928 Alpha virt. eigenvalues -- 0.81790 0.82214 0.82603 0.82945 0.84032 Alpha virt. eigenvalues -- 0.85183 0.85605 0.86138 0.86533 0.87245 Alpha virt. eigenvalues -- 0.87477 0.88123 0.89030 0.89577 0.90285 Alpha virt. eigenvalues -- 0.91127 0.91244 0.92024 0.92243 0.93237 Alpha virt. eigenvalues -- 0.93559 0.95020 0.95644 0.96045 0.96330 Alpha virt. eigenvalues -- 0.97040 0.97665 0.97837 0.99026 0.99527 Alpha virt. eigenvalues -- 1.00021 1.00520 1.00763 1.01782 1.02776 Alpha virt. eigenvalues -- 1.03094 1.04006 1.04042 1.05321 1.06093 Alpha virt. eigenvalues -- 1.06881 1.07543 1.07927 1.08564 1.09275 Alpha virt. eigenvalues -- 1.10176 1.10269 1.10979 1.11443 1.12125 Alpha virt. eigenvalues -- 1.12911 1.13196 1.14239 1.14856 1.15709 Alpha virt. eigenvalues -- 1.16564 1.16965 1.17582 1.18542 1.19351 Alpha virt. eigenvalues -- 1.19645 1.20175 1.20674 1.20896 1.21491 Alpha virt. eigenvalues -- 1.22190 1.23001 1.24144 1.25276 1.25531 Alpha virt. eigenvalues -- 1.26654 1.27875 1.29079 1.29943 1.30739 Alpha virt. eigenvalues -- 1.31386 1.31819 1.32604 1.32975 1.33855 Alpha virt. eigenvalues -- 1.35228 1.35684 1.36701 1.37646 1.38164 Alpha virt. eigenvalues -- 1.39094 1.39464 1.40222 1.41074 1.41682 Alpha virt. eigenvalues -- 1.42613 1.43985 1.45028 1.45399 1.46760 Alpha virt. eigenvalues -- 1.46957 1.47620 1.48080 1.48654 1.49021 Alpha virt. eigenvalues -- 1.49849 1.50110 1.50817 1.51723 1.52442 Alpha virt. eigenvalues -- 1.53691 1.54221 1.55021 1.55584 1.56285 Alpha virt. eigenvalues -- 1.56713 1.57220 1.57528 1.58267 1.59275 Alpha virt. eigenvalues -- 1.59839 1.59987 1.60737 1.61292 1.62506 Alpha virt. eigenvalues -- 1.63752 1.64532 1.65004 1.65493 1.66305 Alpha virt. eigenvalues -- 1.66343 1.66515 1.68098 1.68655 1.68963 Alpha virt. eigenvalues -- 1.70146 1.71252 1.71878 1.73114 1.73503 Alpha virt. eigenvalues -- 1.73788 1.74788 1.76521 1.77044 1.78171 Alpha virt. eigenvalues -- 1.78697 1.79289 1.81029 1.81130 1.81847 Alpha virt. eigenvalues -- 1.82179 1.83905 1.84344 1.84994 1.85100 Alpha virt. eigenvalues -- 1.86864 1.87172 1.87527 1.88218 1.90464 Alpha virt. eigenvalues -- 1.90951 1.92649 1.93106 1.94187 1.95954 Alpha virt. eigenvalues -- 1.96320 1.96694 1.98022 1.99644 2.00222 Alpha virt. eigenvalues -- 2.01985 2.02488 2.02781 2.03761 2.04085 Alpha virt. eigenvalues -- 2.04902 2.06081 2.07239 2.07901 2.09447 Alpha virt. eigenvalues -- 2.09874 2.11703 2.12984 2.13167 2.14013 Alpha virt. eigenvalues -- 2.14432 2.16936 2.17569 2.17740 2.18586 Alpha virt. eigenvalues -- 2.19928 2.20952 2.21852 2.22368 2.23402 Alpha virt. eigenvalues -- 2.24709 2.26110 2.27307 2.27496 2.29567 Alpha virt. eigenvalues -- 2.30892 2.31524 2.34513 2.35453 2.36637 Alpha virt. eigenvalues -- 2.37908 2.39554 2.39673 2.40822 2.43027 Alpha virt. eigenvalues -- 2.44406 2.45653 2.46399 2.47104 2.49907 Alpha virt. eigenvalues -- 2.51301 2.54222 2.55370 2.57038 2.58001 Alpha virt. eigenvalues -- 2.60897 2.64030 2.68505 2.68758 2.71604 Alpha virt. eigenvalues -- 2.75398 2.75719 2.79392 2.79613 2.81845 Alpha virt. eigenvalues -- 2.83816 2.84862 2.89366 2.91702 2.95893 Alpha virt. eigenvalues -- 3.00199 3.01267 3.03549 3.04261 3.05784 Alpha virt. eigenvalues -- 3.09688 3.11558 3.13342 3.15601 3.16724 Alpha virt. eigenvalues -- 3.18464 3.20728 3.22054 3.22888 3.25021 Alpha virt. eigenvalues -- 3.26323 3.28728 3.29914 3.30865 3.32321 Alpha virt. eigenvalues -- 3.33304 3.34835 3.36426 3.38671 3.40108 Alpha virt. eigenvalues -- 3.41748 3.42006 3.42896 3.45822 3.46903 Alpha virt. eigenvalues -- 3.47573 3.48595 3.49136 3.49795 3.50501 Alpha virt. eigenvalues -- 3.52151 3.53171 3.53939 3.54818 3.55721 Alpha virt. eigenvalues -- 3.56760 3.57442 3.57654 3.59401 3.60056 Alpha virt. eigenvalues -- 3.61155 3.61802 3.62472 3.64130 3.65644 Alpha virt. eigenvalues -- 3.68410 3.68751 3.69298 3.71515 3.72669 Alpha virt. eigenvalues -- 3.73059 3.74050 3.75075 3.76086 3.76673 Alpha virt. eigenvalues -- 3.77220 3.78928 3.79635 3.81179 3.82934 Alpha virt. eigenvalues -- 3.83256 3.86260 3.86971 3.87627 3.88788 Alpha virt. eigenvalues -- 3.89411 3.91144 3.92871 3.93663 3.94410 Alpha virt. eigenvalues -- 3.95516 3.96343 3.96576 3.99062 3.99781 Alpha virt. eigenvalues -- 4.00010 4.02341 4.04498 4.05005 4.06035 Alpha virt. eigenvalues -- 4.07172 4.08469 4.10051 4.10322 4.12106 Alpha virt. eigenvalues -- 4.12881 4.13673 4.15043 4.16422 4.18077 Alpha virt. eigenvalues -- 4.18402 4.20064 4.21754 4.22557 4.24135 Alpha virt. eigenvalues -- 4.24524 4.26377 4.28521 4.30927 4.32560 Alpha virt. eigenvalues -- 4.33130 4.35683 4.36478 4.36935 4.39119 Alpha virt. eigenvalues -- 4.41590 4.42250 4.44246 4.44432 4.45954 Alpha virt. eigenvalues -- 4.46370 4.49582 4.51153 4.51849 4.52270 Alpha virt. eigenvalues -- 4.55525 4.56423 4.58087 4.58576 4.60317 Alpha virt. eigenvalues -- 4.61089 4.61933 4.62618 4.64601 4.64896 Alpha virt. eigenvalues -- 4.67869 4.68475 4.68751 4.70968 4.72981 Alpha virt. eigenvalues -- 4.73894 4.74653 4.76659 4.77857 4.78678 Alpha virt. eigenvalues -- 4.81141 4.81231 4.83024 4.85345 4.86851 Alpha virt. eigenvalues -- 4.87853 4.89537 4.90817 4.93709 4.95493 Alpha virt. eigenvalues -- 4.97158 4.97764 5.01504 5.03181 5.04538 Alpha virt. eigenvalues -- 5.05782 5.07247 5.07951 5.09482 5.10084 Alpha virt. eigenvalues -- 5.12139 5.12942 5.14420 5.17282 5.18314 Alpha virt. eigenvalues -- 5.18764 5.20682 5.21363 5.22714 5.24220 Alpha virt. eigenvalues -- 5.25472 5.27468 5.27661 5.30135 5.31319 Alpha virt. eigenvalues -- 5.32119 5.33675 5.36908 5.37268 5.38685 Alpha virt. eigenvalues -- 5.41061 5.44541 5.45974 5.46304 5.48030 Alpha virt. eigenvalues -- 5.49369 5.51362 5.54521 5.55661 5.58451 Alpha virt. eigenvalues -- 5.61558 5.63676 5.67658 5.68513 5.72564 Alpha virt. eigenvalues -- 5.77010 5.81629 5.83972 5.85783 5.85897 Alpha virt. eigenvalues -- 5.90365 5.91380 5.93607 5.95809 5.97969 Alpha virt. eigenvalues -- 5.99917 6.02769 6.03685 6.05127 6.07557 Alpha virt. eigenvalues -- 6.10644 6.14203 6.24373 6.33648 6.35977 Alpha virt. eigenvalues -- 6.38802 6.48826 6.49509 6.51375 6.54522 Alpha virt. eigenvalues -- 6.56154 6.60348 6.61206 6.64294 6.68952 Alpha virt. eigenvalues -- 6.70890 6.74948 6.79156 6.81528 6.86124 Alpha virt. eigenvalues -- 6.97604 6.99300 7.01873 7.04561 7.06934 Alpha virt. eigenvalues -- 7.11504 7.18300 7.23538 7.34605 7.46746 Alpha virt. eigenvalues -- 7.52498 7.70333 7.78782 7.85454 8.28327 Alpha virt. eigenvalues -- 8.44967 15.67556 15.84932 16.51095 17.24295 Alpha virt. eigenvalues -- 17.83488 18.12317 18.73383 19.92085 Beta occ. eigenvalues -- -19.30392 -19.30192 -10.34828 -10.29001 -10.28632 Beta occ. eigenvalues -- -10.28482 -10.27770 -10.27037 -1.22919 -1.01560 Beta occ. eigenvalues -- -0.89803 -0.85581 -0.79457 -0.79129 -0.67324 Beta occ. eigenvalues -- -0.65722 -0.59719 -0.57842 -0.56163 -0.53050 Beta occ. eigenvalues -- -0.51753 -0.49802 -0.49199 -0.47901 -0.47227 Beta occ. eigenvalues -- -0.46670 -0.45305 -0.44292 -0.42422 -0.41252 Beta occ. eigenvalues -- -0.37341 -0.35388 Beta virt. eigenvalues -- 0.01249 0.03102 0.03581 0.03858 0.04312 Beta virt. eigenvalues -- 0.05384 0.05519 0.06009 0.06235 0.06816 Beta virt. eigenvalues -- 0.07636 0.07987 0.08359 0.08760 0.10510 Beta virt. eigenvalues -- 0.10984 0.11215 0.11400 0.12004 0.12324 Beta virt. eigenvalues -- 0.12799 0.13411 0.13646 0.13709 0.14436 Beta virt. eigenvalues -- 0.14723 0.14950 0.15640 0.15976 0.16164 Beta virt. eigenvalues -- 0.16928 0.17463 0.17702 0.18455 0.18795 Beta virt. eigenvalues -- 0.19435 0.20252 0.21044 0.21531 0.22159 Beta virt. eigenvalues -- 0.22466 0.22877 0.24082 0.24286 0.24764 Beta virt. eigenvalues -- 0.25001 0.25287 0.25838 0.26024 0.26668 Beta virt. eigenvalues -- 0.27278 0.27659 0.28605 0.29510 0.29654 Beta virt. eigenvalues -- 0.29976 0.30962 0.31076 0.31510 0.32467 Beta virt. eigenvalues -- 0.32796 0.33356 0.33891 0.34331 0.34755 Beta virt. eigenvalues -- 0.35122 0.35407 0.35619 0.36642 0.36950 Beta virt. eigenvalues -- 0.37341 0.37520 0.38042 0.38382 0.39001 Beta virt. eigenvalues -- 0.39204 0.39590 0.39866 0.40545 0.40863 Beta virt. eigenvalues -- 0.41282 0.41595 0.41736 0.42486 0.43537 Beta virt. eigenvalues -- 0.43823 0.44029 0.44512 0.45144 0.45637 Beta virt. eigenvalues -- 0.46227 0.46321 0.46772 0.47404 0.47712 Beta virt. eigenvalues -- 0.48069 0.48563 0.49028 0.49710 0.50056 Beta virt. eigenvalues -- 0.50464 0.51030 0.51183 0.51551 0.51945 Beta virt. eigenvalues -- 0.52008 0.52787 0.53277 0.53840 0.54672 Beta virt. eigenvalues -- 0.55319 0.55822 0.56105 0.56706 0.57428 Beta virt. eigenvalues -- 0.58043 0.58343 0.59548 0.60232 0.61222 Beta virt. eigenvalues -- 0.61435 0.61770 0.61968 0.63117 0.64008 Beta virt. eigenvalues -- 0.64732 0.65218 0.65411 0.66085 0.67373 Beta virt. eigenvalues -- 0.67531 0.68587 0.68987 0.70719 0.71632 Beta virt. eigenvalues -- 0.71902 0.72318 0.73247 0.73990 0.75124 Beta virt. eigenvalues -- 0.75579 0.76023 0.76098 0.76693 0.77559 Beta virt. eigenvalues -- 0.78074 0.79037 0.79492 0.79637 0.80392 Beta virt. eigenvalues -- 0.80923 0.81830 0.82256 0.82684 0.83046 Beta virt. eigenvalues -- 0.84124 0.85350 0.85779 0.86205 0.86526 Beta virt. eigenvalues -- 0.87258 0.87647 0.88135 0.89094 0.89635 Beta virt. eigenvalues -- 0.90321 0.91156 0.91313 0.92069 0.92277 Beta virt. eigenvalues -- 0.93426 0.93573 0.95107 0.95922 0.96157 Beta virt. eigenvalues -- 0.96482 0.97231 0.97743 0.97905 0.99121 Beta virt. eigenvalues -- 0.99474 1.00133 1.00640 1.00764 1.01806 Beta virt. eigenvalues -- 1.03010 1.03278 1.04025 1.04103 1.05410 Beta virt. eigenvalues -- 1.06395 1.07000 1.07540 1.07949 1.08565 Beta virt. eigenvalues -- 1.09270 1.10247 1.10302 1.11006 1.11462 Beta virt. eigenvalues -- 1.12175 1.12912 1.13252 1.14346 1.14853 Beta virt. eigenvalues -- 1.15716 1.16724 1.17201 1.17622 1.18564 Beta virt. eigenvalues -- 1.19340 1.19737 1.20167 1.20635 1.20981 Beta virt. eigenvalues -- 1.21522 1.22212 1.23111 1.24138 1.25279 Beta virt. eigenvalues -- 1.25533 1.26815 1.27937 1.29083 1.29916 Beta virt. eigenvalues -- 1.30804 1.31399 1.31876 1.32570 1.32981 Beta virt. eigenvalues -- 1.33948 1.35282 1.35801 1.36789 1.37683 Beta virt. eigenvalues -- 1.38383 1.39111 1.39453 1.40356 1.41055 Beta virt. eigenvalues -- 1.41720 1.42699 1.43964 1.45058 1.45531 Beta virt. eigenvalues -- 1.46953 1.47040 1.47683 1.48191 1.48742 Beta virt. eigenvalues -- 1.49081 1.49971 1.50260 1.50988 1.51782 Beta virt. eigenvalues -- 1.52492 1.53799 1.54405 1.55077 1.55648 Beta virt. eigenvalues -- 1.56379 1.56844 1.57326 1.57603 1.58322 Beta virt. eigenvalues -- 1.59355 1.59981 1.60136 1.61013 1.61403 Beta virt. eigenvalues -- 1.62667 1.63843 1.64587 1.65138 1.65520 Beta virt. eigenvalues -- 1.66321 1.66533 1.66563 1.68185 1.68734 Beta virt. eigenvalues -- 1.69042 1.70247 1.71291 1.71893 1.73287 Beta virt. eigenvalues -- 1.73694 1.74230 1.74877 1.76596 1.77087 Beta virt. eigenvalues -- 1.78242 1.79035 1.79396 1.81101 1.81203 Beta virt. eigenvalues -- 1.81956 1.82314 1.83951 1.84450 1.85150 Beta virt. eigenvalues -- 1.85281 1.86925 1.87549 1.87612 1.88282 Beta virt. eigenvalues -- 1.90812 1.91170 1.92786 1.93191 1.94242 Beta virt. eigenvalues -- 1.96185 1.96395 1.96903 1.98181 1.99731 Beta virt. eigenvalues -- 2.00311 2.02091 2.02620 2.02946 2.03821 Beta virt. eigenvalues -- 2.04318 2.05044 2.06350 2.07400 2.08025 Beta virt. eigenvalues -- 2.09503 2.09976 2.11794 2.13003 2.13463 Beta virt. eigenvalues -- 2.14151 2.14717 2.17202 2.17657 2.18060 Beta virt. eigenvalues -- 2.18767 2.20163 2.21010 2.21939 2.22522 Beta virt. eigenvalues -- 2.23550 2.24780 2.26339 2.27414 2.27671 Beta virt. eigenvalues -- 2.29829 2.31114 2.31739 2.34669 2.35559 Beta virt. eigenvalues -- 2.36815 2.37972 2.39654 2.39826 2.40982 Beta virt. eigenvalues -- 2.43159 2.44580 2.45765 2.46496 2.47257 Beta virt. eigenvalues -- 2.50189 2.51486 2.54339 2.55503 2.57117 Beta virt. eigenvalues -- 2.58031 2.61309 2.64053 2.68610 2.69131 Beta virt. eigenvalues -- 2.71744 2.75506 2.75806 2.79573 2.79747 Beta virt. eigenvalues -- 2.81930 2.83996 2.84933 2.89990 2.91811 Beta virt. eigenvalues -- 2.96038 3.00838 3.01645 3.03832 3.04553 Beta virt. eigenvalues -- 3.06428 3.10318 3.13403 3.13901 3.16074 Beta virt. eigenvalues -- 3.16853 3.18598 3.21103 3.22343 3.23244 Beta virt. eigenvalues -- 3.25221 3.26532 3.29157 3.30272 3.31389 Beta virt. eigenvalues -- 3.33061 3.33799 3.35279 3.36840 3.38927 Beta virt. eigenvalues -- 3.40443 3.41942 3.42246 3.43610 3.46521 Beta virt. eigenvalues -- 3.47181 3.47706 3.48948 3.49487 3.50152 Beta virt. eigenvalues -- 3.50882 3.52532 3.53531 3.54312 3.55564 Beta virt. eigenvalues -- 3.56182 3.57276 3.57973 3.58216 3.59937 Beta virt. eigenvalues -- 3.60428 3.61242 3.61982 3.62900 3.64431 Beta virt. eigenvalues -- 3.65835 3.68666 3.68974 3.69544 3.71925 Beta virt. eigenvalues -- 3.72934 3.73438 3.74608 3.75735 3.76377 Beta virt. eigenvalues -- 3.77156 3.77531 3.79393 3.81062 3.81721 Beta virt. eigenvalues -- 3.83396 3.83595 3.86688 3.87307 3.87907 Beta virt. eigenvalues -- 3.89255 3.89886 3.91465 3.93232 3.94143 Beta virt. eigenvalues -- 3.94758 3.95932 3.96675 3.96752 3.99510 Beta virt. eigenvalues -- 4.00030 4.00368 4.02455 4.04590 4.05452 Beta virt. eigenvalues -- 4.06286 4.07319 4.08906 4.10556 4.10765 Beta virt. eigenvalues -- 4.12520 4.13201 4.14009 4.15502 4.16896 Beta virt. eigenvalues -- 4.18414 4.18706 4.20751 4.22069 4.22866 Beta virt. eigenvalues -- 4.24335 4.24630 4.26767 4.28898 4.31298 Beta virt. eigenvalues -- 4.32836 4.33866 4.35855 4.36868 4.37266 Beta virt. eigenvalues -- 4.39433 4.41765 4.42466 4.44616 4.44806 Beta virt. eigenvalues -- 4.46170 4.46733 4.50009 4.51627 4.51922 Beta virt. eigenvalues -- 4.52456 4.55718 4.56644 4.58272 4.58910 Beta virt. eigenvalues -- 4.60580 4.61325 4.62229 4.62982 4.64878 Beta virt. eigenvalues -- 4.65025 4.67963 4.68664 4.68898 4.71304 Beta virt. eigenvalues -- 4.73393 4.74081 4.74856 4.76748 4.78256 Beta virt. eigenvalues -- 4.78821 4.81204 4.81433 4.83225 4.85702 Beta virt. eigenvalues -- 4.86995 4.88063 4.89873 4.91090 4.94030 Beta virt. eigenvalues -- 4.95755 4.97472 4.97944 5.01829 5.03427 Beta virt. eigenvalues -- 5.04705 5.06109 5.07494 5.08425 5.09601 Beta virt. eigenvalues -- 5.10633 5.12290 5.13153 5.14784 5.17473 Beta virt. eigenvalues -- 5.18557 5.19034 5.20890 5.21538 5.22987 Beta virt. eigenvalues -- 5.24503 5.25674 5.27784 5.27975 5.30384 Beta virt. eigenvalues -- 5.31484 5.32420 5.33896 5.37063 5.37423 Beta virt. eigenvalues -- 5.38994 5.41184 5.44744 5.46286 5.46428 Beta virt. eigenvalues -- 5.48211 5.49560 5.51492 5.54886 5.55754 Beta virt. eigenvalues -- 5.58542 5.61802 5.63874 5.67808 5.68677 Beta virt. eigenvalues -- 5.72932 5.77417 5.81944 5.84128 5.85979 Beta virt. eigenvalues -- 5.86180 5.90554 5.91659 5.93732 5.95945 Beta virt. eigenvalues -- 5.98013 6.00191 6.03174 6.03996 6.05252 Beta virt. eigenvalues -- 6.07625 6.10713 6.14257 6.24435 6.33798 Beta virt. eigenvalues -- 6.36480 6.38935 6.48920 6.49614 6.51551 Beta virt. eigenvalues -- 6.54585 6.56205 6.60380 6.61233 6.64303 Beta virt. eigenvalues -- 6.68988 6.70918 6.74988 6.79269 6.81535 Beta virt. eigenvalues -- 6.86144 6.97618 6.99315 7.01904 7.04586 Beta virt. eigenvalues -- 7.06949 7.11516 7.18310 7.23559 7.34625 Beta virt. eigenvalues -- 7.46762 7.52508 7.70348 7.78810 7.85458 Beta virt. eigenvalues -- 8.28351 8.44973 15.67571 15.84930 16.52565 Beta virt. eigenvalues -- 17.24299 17.83589 18.12324 18.73533 19.92415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.426841 0.459547 -0.021469 0.009153 -0.190015 -0.017289 2 C 0.459547 6.847953 0.422671 0.478374 -0.933656 -0.055857 3 H -0.021469 0.422671 0.375778 0.000100 -0.011801 -0.017982 4 H 0.009153 0.478374 0.000100 0.393111 -0.130330 0.022939 5 C -0.190015 -0.933656 -0.011801 -0.130330 7.090969 -0.459885 6 C -0.017289 -0.055857 -0.017982 0.022939 -0.459885 6.441844 7 H 0.002101 0.044880 0.001801 0.005914 -0.142014 0.522768 8 H 0.002312 0.020636 -0.003313 0.002402 -0.039150 0.378623 9 C -0.009093 -0.033734 0.001955 -0.001927 0.072309 -0.453696 10 H -0.023511 -0.077356 0.003833 -0.006459 0.175547 -0.043570 11 C 0.009740 0.020453 -0.000635 -0.000540 -0.097774 0.044307 12 H 0.000430 -0.000238 -0.000222 -0.000063 0.002282 -0.009389 13 H 0.000463 0.000798 0.000080 -0.000081 0.001535 0.003013 14 H 0.001079 0.002410 -0.000080 -0.000001 -0.014828 0.002350 15 C 0.032164 -0.037440 -0.012084 -0.047968 -0.798242 0.120628 16 H 0.000203 -0.029800 -0.002506 -0.005318 0.031323 -0.041072 17 H 0.002651 0.009015 0.000489 -0.005749 -0.083340 -0.054887 18 H 0.001610 -0.005838 -0.002315 -0.006514 -0.042217 0.015301 19 O 0.028196 0.126635 -0.003299 0.032216 -0.522182 0.120711 20 O 0.000912 0.016790 0.001783 -0.006543 -0.093913 -0.117917 21 H 0.001615 0.012285 0.000165 0.000280 -0.007165 0.023041 7 8 9 10 11 12 1 H 0.002101 0.002312 -0.009093 -0.023511 0.009740 0.000430 2 C 0.044880 0.020636 -0.033734 -0.077356 0.020453 -0.000238 3 H 0.001801 -0.003313 0.001955 0.003833 -0.000635 -0.000222 4 H 0.005914 0.002402 -0.001927 -0.006459 -0.000540 -0.000063 5 C -0.142014 -0.039150 0.072309 0.175547 -0.097774 0.002282 6 C 0.522768 0.378623 -0.453696 -0.043570 0.044307 -0.009389 7 H 0.482501 0.031886 -0.185965 -0.006885 0.014289 -0.008170 8 H 0.031886 0.394663 -0.113761 -0.000702 -0.006025 -0.003932 9 C -0.185965 -0.113761 7.436358 0.109001 -0.255553 -0.006006 10 H -0.006885 -0.000702 0.109001 0.667701 -0.105398 0.000860 11 C 0.014289 -0.006025 -0.255553 -0.105398 6.210654 0.412298 12 H -0.008170 -0.003932 -0.006006 0.000860 0.412298 0.364339 13 H -0.000356 -0.001344 -0.025516 -0.005171 0.406523 0.013236 14 H 0.001345 -0.000275 -0.007810 -0.029776 0.395339 -0.010283 15 C -0.070785 -0.043786 -0.018206 -0.026552 0.008955 0.000296 16 H -0.017613 -0.014467 0.018468 0.001835 -0.001164 0.000166 17 H -0.022946 -0.004114 0.000691 -0.000173 0.001733 0.000209 18 H 0.002036 0.000609 -0.004537 -0.001783 0.001542 0.000136 19 O 0.014943 0.000400 0.056843 -0.024077 -0.002611 0.000009 20 O 0.024684 0.000211 0.014767 -0.010339 0.010282 0.001229 21 H 0.013392 0.005446 -0.015035 -0.015642 0.002799 -0.001886 13 14 15 16 17 18 1 H 0.000463 0.001079 0.032164 0.000203 0.002651 0.001610 2 C 0.000798 0.002410 -0.037440 -0.029800 0.009015 -0.005838 3 H 0.000080 -0.000080 -0.012084 -0.002506 0.000489 -0.002315 4 H -0.000081 -0.000001 -0.047968 -0.005318 -0.005749 -0.006514 5 C 0.001535 -0.014828 -0.798242 0.031323 -0.083340 -0.042217 6 C 0.003013 0.002350 0.120628 -0.041072 -0.054887 0.015301 7 H -0.000356 0.001345 -0.070785 -0.017613 -0.022946 0.002036 8 H -0.001344 -0.000275 -0.043786 -0.014467 -0.004114 0.000609 9 C -0.025516 -0.007810 -0.018206 0.018468 0.000691 -0.004537 10 H -0.005171 -0.029776 -0.026552 0.001835 -0.000173 -0.001783 11 C 0.406523 0.395339 0.008955 -0.001164 0.001733 0.001542 12 H 0.013236 -0.010283 0.000296 0.000166 0.000209 0.000136 13 H 0.339863 0.000960 -0.000401 -0.000144 -0.000059 0.000126 14 H 0.000960 0.352496 0.002761 -0.000026 0.000124 0.000074 15 C -0.000401 0.002761 7.081872 0.426320 0.471318 0.412254 16 H -0.000144 -0.000026 0.426320 0.402670 0.010535 -0.019905 17 H -0.000059 0.000124 0.471318 0.010535 0.383470 -0.003965 18 H 0.000126 0.000074 0.412254 -0.019905 -0.003965 0.391699 19 O -0.000059 0.000587 0.010308 -0.012176 0.011483 -0.010898 20 O 0.000397 -0.000063 0.034307 0.000532 -0.004721 0.006639 21 H -0.000410 0.001734 0.001790 -0.002167 0.000494 0.000924 19 20 21 1 H 0.028196 0.000912 0.001615 2 C 0.126635 0.016790 0.012285 3 H -0.003299 0.001783 0.000165 4 H 0.032216 -0.006543 0.000280 5 C -0.522182 -0.093913 -0.007165 6 C 0.120711 -0.117917 0.023041 7 H 0.014943 0.024684 0.013392 8 H 0.000400 0.000211 0.005446 9 C 0.056843 0.014767 -0.015035 10 H -0.024077 -0.010339 -0.015642 11 C -0.002611 0.010282 0.002799 12 H 0.000009 0.001229 -0.001886 13 H -0.000059 0.000397 -0.000410 14 H 0.000587 -0.000063 0.001734 15 C 0.010308 0.034307 0.001790 16 H -0.012176 0.000532 -0.002167 17 H 0.011483 -0.004721 0.000494 18 H -0.010898 0.006639 0.000924 19 O 8.959328 -0.193828 0.016724 20 O -0.193828 8.562849 0.172556 21 H 0.016724 0.172556 0.584065 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000182 0.004146 0.001164 -0.001745 -0.003182 0.001184 2 C 0.004146 0.022886 0.002561 -0.004740 -0.015084 0.013678 3 H 0.001164 0.002561 -0.000581 -0.000926 -0.002699 0.000251 4 H -0.001745 -0.004740 -0.000926 0.002093 0.005058 -0.000867 5 C -0.003182 -0.015084 -0.002699 0.005058 0.013214 -0.006883 6 C 0.001184 0.013678 0.000251 -0.000867 -0.006883 -0.051491 7 H -0.001333 -0.003462 -0.000101 0.000112 0.006283 0.026831 8 H -0.000533 0.000816 -0.000922 0.000211 -0.002896 0.014557 9 C -0.006029 -0.017821 -0.001225 0.002338 0.021499 -0.060328 10 H -0.003514 -0.004724 -0.000222 0.000409 0.009578 0.016369 11 C 0.001538 0.001516 -0.000019 -0.000392 -0.006217 0.027397 12 H 0.000022 -0.000097 0.000003 -0.000027 0.000291 0.003146 13 H 0.000627 0.000450 -0.000015 -0.000079 -0.001041 0.005976 14 H -0.000010 0.000193 0.000008 0.000000 -0.000558 -0.001009 15 C 0.000852 0.002361 0.001254 -0.000932 -0.005940 -0.006764 16 H 0.000201 0.000926 0.000471 -0.000016 0.000765 -0.001509 17 H -0.000189 -0.000729 0.000009 0.000201 0.002799 0.000943 18 H 0.000316 0.001463 -0.000041 -0.000353 -0.003079 -0.001089 19 O -0.000323 -0.002645 0.000012 -0.000024 0.002032 0.006436 20 O 0.000379 0.001245 0.000056 -0.000167 0.000050 -0.000548 21 H -0.000174 -0.000478 -0.000008 0.000038 -0.000010 -0.001812 7 8 9 10 11 12 1 H -0.001333 -0.000533 -0.006029 -0.003514 0.001538 0.000022 2 C -0.003462 0.000816 -0.017821 -0.004724 0.001516 -0.000097 3 H -0.000101 -0.000922 -0.001225 -0.000222 -0.000019 0.000003 4 H 0.000112 0.000211 0.002338 0.000409 -0.000392 -0.000027 5 C 0.006283 -0.002896 0.021499 0.009578 -0.006217 0.000291 6 C 0.026831 0.014557 -0.060328 0.016369 0.027397 0.003146 7 H 0.043443 0.002350 -0.043903 0.004128 -0.001496 -0.000338 8 H 0.002350 0.024915 0.002947 0.002233 -0.001340 -0.000242 9 C -0.043903 0.002947 1.306574 -0.058172 -0.084762 -0.007108 10 H 0.004128 0.002233 -0.058172 -0.067347 0.002489 0.000087 11 C -0.001496 -0.001340 -0.084762 0.002489 -0.022772 0.005322 12 H -0.000338 -0.000242 -0.007108 0.000087 0.005322 0.006670 13 H -0.000169 -0.000693 -0.028353 -0.001515 0.026350 0.000879 14 H -0.000513 -0.000137 0.013752 -0.000359 -0.001367 0.001869 15 C -0.007665 -0.001449 0.001139 -0.001720 0.001745 0.000122 16 H -0.001157 -0.000294 -0.000725 -0.000188 0.000361 -0.000005 17 H -0.000226 0.000309 -0.001142 -0.000178 0.000155 -0.000023 18 H -0.000450 -0.000182 0.001385 -0.000084 -0.000152 0.000014 19 O 0.001282 0.000027 -0.013895 0.001430 0.000577 -0.000081 20 O -0.002062 0.000417 0.003869 -0.001655 -0.000557 -0.000146 21 H -0.000984 -0.000103 0.011919 -0.000066 -0.000858 -0.000052 13 14 15 16 17 18 1 H 0.000627 -0.000010 0.000852 0.000201 -0.000189 0.000316 2 C 0.000450 0.000193 0.002361 0.000926 -0.000729 0.001463 3 H -0.000015 0.000008 0.001254 0.000471 0.000009 -0.000041 4 H -0.000079 0.000000 -0.000932 -0.000016 0.000201 -0.000353 5 C -0.001041 -0.000558 -0.005940 0.000765 0.002799 -0.003079 6 C 0.005976 -0.001009 -0.006764 -0.001509 0.000943 -0.001089 7 H -0.000169 -0.000513 -0.007665 -0.001157 -0.000226 -0.000450 8 H -0.000693 -0.000137 -0.001449 -0.000294 0.000309 -0.000182 9 C -0.028353 0.013752 0.001139 -0.000725 -0.001142 0.001385 10 H -0.001515 -0.000359 -0.001720 -0.000188 -0.000178 -0.000084 11 C 0.026350 -0.001367 0.001745 0.000361 0.000155 -0.000152 12 H 0.000879 0.001869 0.000122 -0.000005 -0.000023 0.000014 13 H 0.028765 -0.000253 0.000308 -0.000002 0.000019 0.000023 14 H -0.000253 -0.000911 0.000047 0.000020 0.000020 -0.000015 15 C 0.000308 0.000047 0.014865 0.000353 -0.002067 0.002244 16 H -0.000002 0.000020 0.000353 -0.000557 -0.000961 0.001562 17 H 0.000019 0.000020 -0.002067 -0.000961 0.000353 0.000149 18 H 0.000023 -0.000015 0.002244 0.001562 0.000149 -0.001918 19 O -0.000078 0.000105 -0.000742 -0.000149 0.000138 0.000200 20 O 0.000010 0.000079 0.001301 0.000039 -0.000447 0.000290 21 H -0.000049 -0.000045 -0.000418 0.000046 0.000113 -0.000172 19 20 21 1 H -0.000323 0.000379 -0.000174 2 C -0.002645 0.001245 -0.000478 3 H 0.000012 0.000056 -0.000008 4 H -0.000024 -0.000167 0.000038 5 C 0.002032 0.000050 -0.000010 6 C 0.006436 -0.000548 -0.001812 7 H 0.001282 -0.002062 -0.000984 8 H 0.000027 0.000417 -0.000103 9 C -0.013895 0.003869 0.011919 10 H 0.001430 -0.001655 -0.000066 11 C 0.000577 -0.000557 -0.000858 12 H -0.000081 -0.000146 -0.000052 13 H -0.000078 0.000010 -0.000049 14 H 0.000105 0.000079 -0.000045 15 C -0.000742 0.001301 -0.000418 16 H -0.000149 0.000039 0.000046 17 H 0.000138 -0.000447 0.000113 18 H 0.000200 0.000290 -0.000172 19 O 0.001082 -0.000624 -0.000164 20 O -0.000624 0.004116 0.007844 21 H -0.000164 0.007844 -0.012840 Mulliken charges and spin densities: 1 2 1 H 0.282361 -0.006785 2 C -1.288526 0.002462 3 H 0.267053 -0.000971 4 H 0.267001 0.000192 5 C 2.192550 0.013980 6 C -0.423982 -0.015530 7 H 0.292194 0.020570 8 H 0.393680 0.039992 9 C -0.579553 1.041960 10 H 0.418617 -0.103020 11 C -1.069214 -0.052480 12 H 0.244697 0.010306 13 H 0.266548 0.031161 14 H 0.301882 0.010918 15 C -1.547509 -0.001107 16 H 0.254306 -0.000818 17 H 0.287740 -0.000753 18 H 0.265023 0.000112 19 O -0.609253 -0.005404 20 O -0.420613 0.013489 21 H 0.204997 0.001728 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.472110 -0.005102 5 C 2.192550 0.013980 6 C 0.261892 0.045032 9 C -0.160936 0.938940 11 C -0.256086 -0.000095 15 C -0.740440 -0.002566 19 O -0.609253 -0.005404 20 O -0.215616 0.015216 Electronic spatial extent (au): = 1161.5653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7508 Y= -1.4493 Z= 0.7644 Tot= 2.3979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6517 YY= -51.4130 ZZ= -51.5203 XY= -4.4012 XZ= 1.1917 YZ= 0.2852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5433 YY= -0.2180 ZZ= -0.3253 XY= -4.4012 XZ= 1.1917 YZ= 0.2852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2872 YYY= 9.4516 ZZZ= -3.3364 XYY= -5.2098 XXY= 0.4148 XXZ= -1.6276 XZZ= 0.0398 YZZ= 3.0801 YYZ= 0.0617 XYZ= 2.4573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.2319 YYYY= -369.5552 ZZZZ= -245.6584 XXXY= 2.7759 XXXZ= -1.5131 YYYX= -8.5492 YYYZ= -8.9943 ZZZX= -1.1130 ZZZY= -0.3903 XXYY= -225.0242 XXZZ= -196.2194 YYZZ= -102.8088 XXYZ= 0.7929 YYXZ= 0.5131 ZZXY= -1.0207 N-N= 4.146749283762D+02 E-N=-1.731835134533D+03 KE= 3.844631444978D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00035 1.55065 0.55331 0.51724 2 C(13) -0.00022 -0.25088 -0.08952 -0.08369 3 H(1) 0.00006 0.25338 0.09041 0.08452 4 H(1) -0.00003 -0.15541 -0.05545 -0.05184 5 C(13) 0.00071 0.79547 0.28384 0.26534 6 C(13) -0.02601 -29.24450 -10.43517 -9.75492 7 H(1) 0.01920 85.82827 30.62566 28.62923 8 H(1) 0.02121 94.82472 33.83582 31.63012 9 C(13) 0.03231 36.31872 12.95942 12.11462 10 H(1) -0.01365 -61.03031 -21.77713 -20.35752 11 C(13) -0.02681 -30.13428 -10.75266 -10.05171 12 H(1) 0.01453 64.96362 23.18063 21.66953 13 H(1) 0.02651 118.47930 42.27636 39.52044 14 H(1) 0.00201 8.98415 3.20577 2.99679 15 C(13) -0.00096 -1.07386 -0.38318 -0.35820 16 H(1) -0.00002 -0.07541 -0.02691 -0.02515 17 H(1) 0.00010 0.43276 0.15442 0.14435 18 H(1) -0.00011 -0.48403 -0.17272 -0.16146 19 O(17) 0.00014 -0.08294 -0.02959 -0.02766 20 O(17) -0.00019 0.11658 0.04160 0.03889 21 H(1) -0.00066 -2.96629 -1.05845 -0.98945 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004488 -0.002665 -0.001823 2 Atom 0.005717 -0.004563 -0.001154 3 Atom 0.002117 0.000573 -0.002691 4 Atom 0.002896 -0.001593 -0.001302 5 Atom 0.011468 -0.005188 -0.006280 6 Atom 0.000430 0.003536 -0.003966 7 Atom -0.001081 -0.009615 0.010696 8 Atom -0.001299 -0.001063 0.002362 9 Atom -0.542942 1.031884 -0.488942 10 Atom -0.068538 0.004768 0.063770 11 Atom 0.009297 0.001781 -0.011078 12 Atom 0.005669 -0.008681 0.003012 13 Atom 0.008727 -0.002093 -0.006635 14 Atom 0.015965 -0.007227 -0.008738 15 Atom 0.002848 -0.000895 -0.001953 16 Atom 0.002523 -0.001516 -0.001007 17 Atom 0.003021 -0.002057 -0.000964 18 Atom 0.002498 -0.001187 -0.001312 19 Atom 0.009453 -0.005759 -0.003694 20 Atom 0.032959 -0.014980 -0.017979 21 Atom 0.006135 0.004693 -0.010828 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005846 -0.005526 0.003984 2 Atom -0.004209 0.001731 0.000267 3 Atom -0.003970 -0.000527 0.000101 4 Atom -0.001525 -0.001607 0.000446 5 Atom -0.002857 0.001784 -0.000396 6 Atom -0.006050 0.011677 -0.001133 7 Atom 0.001038 0.011173 0.002584 8 Atom -0.005607 0.007304 -0.010166 9 Atom 0.122698 0.023241 0.307644 10 Atom 0.010765 -0.027742 -0.006366 11 Atom 0.004505 -0.008205 0.001509 12 Atom -0.003497 -0.011845 0.002301 13 Atom 0.008546 -0.006525 -0.004190 14 Atom -0.003049 0.002845 0.000712 15 Atom -0.000769 0.001324 -0.000258 16 Atom -0.001166 0.002207 -0.000606 17 Atom 0.000641 0.002331 0.000300 18 Atom -0.000294 0.000651 -0.000058 19 Atom 0.000567 -0.000125 -0.001403 20 Atom 0.013656 0.010393 0.002147 21 Atom 0.012566 0.001067 -0.000637 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0064 -3.410 -1.217 -1.137 0.2077 0.8477 -0.4880 1 H(1) Bbb -0.0049 -2.604 -0.929 -0.869 0.6106 0.2774 0.7418 Bcc 0.0113 6.014 2.146 2.006 0.7642 -0.4521 -0.4600 Baa -0.0062 -0.833 -0.297 -0.278 0.3497 0.9216 -0.1684 2 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 -0.1085 0.2183 0.9698 Bcc 0.0075 1.006 0.359 0.336 0.9306 -0.3209 0.1763 Baa -0.0030 -1.582 -0.564 -0.528 0.4728 0.5099 0.7186 3 H(1) Bbb -0.0025 -1.308 -0.467 -0.436 -0.4257 -0.5819 0.6930 Bcc 0.0054 2.890 1.031 0.964 0.7715 -0.6336 -0.0580 Baa -0.0021 -1.105 -0.394 -0.369 0.3409 0.9231 0.1776 4 H(1) Bbb -0.0018 -0.975 -0.348 -0.325 0.2324 -0.2658 0.9356 Bcc 0.0039 2.080 0.742 0.694 0.9109 -0.2777 -0.3052 Baa -0.0065 -0.869 -0.310 -0.290 -0.0770 0.1336 0.9880 5 C(13) Bbb -0.0057 -0.759 -0.271 -0.253 0.1754 0.9773 -0.1185 Bcc 0.0121 1.627 0.581 0.543 0.9815 -0.1642 0.0986 Baa -0.0142 -1.904 -0.679 -0.635 -0.6580 -0.1778 0.7318 6 C(13) Bbb 0.0010 0.131 0.047 0.044 0.2740 0.8486 0.4525 Bcc 0.0132 1.773 0.633 0.591 0.7014 -0.4982 0.5097 Baa -0.0100 -5.326 -1.901 -1.777 0.1220 0.9746 -0.1877 7 H(1) Bbb -0.0077 -4.125 -1.472 -1.376 0.8500 -0.2002 -0.4873 Bcc 0.0177 9.451 3.372 3.153 0.5125 0.1001 0.8528 Baa -0.0097 -5.178 -1.847 -1.727 -0.1002 0.7302 0.6759 8 H(1) Bbb -0.0062 -3.298 -1.177 -1.100 0.8758 0.3871 -0.2883 Bcc 0.0159 8.475 3.024 2.827 0.4721 -0.5631 0.6783 Baa -0.5525 -74.144 -26.457 -24.732 0.9833 -0.1050 0.1488 9 C(13) Bbb -0.5487 -73.632 -26.274 -24.561 -0.1656 -0.1760 0.9704 Bcc 1.1012 147.776 52.730 49.293 0.0757 0.9788 0.1905 Baa -0.0752 -40.127 -14.318 -13.385 0.9750 -0.1162 0.1893 10 H(1) Bbb 0.0048 2.551 0.910 0.851 0.0886 0.9850 0.1480 Bcc 0.0704 37.576 13.408 12.534 -0.2037 -0.1275 0.9707 Baa -0.0145 -1.947 -0.695 -0.650 0.3510 -0.1821 0.9185 11 C(13) Bbb 0.0011 0.145 0.052 0.049 -0.2363 0.9319 0.2751 Bcc 0.0134 1.802 0.643 0.601 0.9061 0.3136 -0.2840 Baa -0.0095 -5.090 -1.816 -1.698 0.3101 0.9431 0.1198 12 H(1) Bbb -0.0074 -3.943 -1.407 -1.315 0.5986 -0.2916 0.7461 Bcc 0.0169 9.033 3.223 3.013 0.7386 -0.1597 -0.6550 Baa -0.0094 -4.998 -1.783 -1.667 0.1849 0.3184 0.9298 13 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 -0.5331 0.8273 -0.1772 Bcc 0.0161 8.574 3.059 2.860 0.8256 0.4629 -0.3227 Baa -0.0096 -5.124 -1.828 -1.709 -0.1520 -0.4574 0.8762 14 H(1) Bbb -0.0071 -3.762 -1.342 -1.255 0.0586 0.8808 0.4699 Bcc 0.0167 8.886 3.171 2.964 0.9866 -0.1228 0.1071 Baa -0.0023 -0.308 -0.110 -0.103 -0.2427 0.0449 0.9691 15 C(13) Bbb -0.0010 -0.141 -0.050 -0.047 0.1928 0.9812 0.0028 Bcc 0.0033 0.449 0.160 0.150 0.9508 -0.1875 0.2468 Baa -0.0021 -1.107 -0.395 -0.369 -0.3942 0.1591 0.9052 16 H(1) Bbb -0.0018 -0.975 -0.348 -0.325 0.2805 0.9587 -0.0463 Bcc 0.0039 2.082 0.743 0.695 0.8752 -0.2357 0.4225 Baa -0.0021 -1.141 -0.407 -0.381 -0.0851 0.9928 -0.0846 17 H(1) Bbb -0.0020 -1.087 -0.388 -0.363 -0.4224 0.0410 0.9055 Bcc 0.0042 2.228 0.795 0.743 0.9024 0.1128 0.4159 Baa -0.0014 -0.758 -0.270 -0.253 -0.1606 0.0418 0.9861 18 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 0.0839 0.9961 -0.0285 Bcc 0.0026 1.403 0.501 0.468 0.9834 -0.0782 0.1635 Baa -0.0065 0.469 0.167 0.156 -0.0283 0.8934 0.4484 19 O(17) Bbb -0.0030 0.217 0.077 0.072 0.0294 -0.4477 0.8937 Bcc 0.0095 -0.686 -0.245 -0.229 0.9992 0.0384 -0.0136 Baa -0.0202 1.460 0.521 0.487 -0.2544 0.2872 0.9235 20 O(17) Bbb -0.0184 1.331 0.475 0.444 -0.1778 0.9247 -0.3366 Bcc 0.0386 -2.790 -0.996 -0.931 0.9506 0.2498 0.1842 Baa -0.0112 -5.969 -2.130 -1.991 -0.2040 0.1998 0.9584 21 H(1) Bbb -0.0068 -3.637 -1.298 -1.213 -0.6552 0.6995 -0.2853 Bcc 0.0180 9.606 3.428 3.204 0.7274 0.6861 0.0118 --------------------------------------------------------------------------------- 1\1\GINC-NODE137\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\04-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M012\\0,2\H,0.23577078 24,-1.5741828491,-1.6612003194\C,1.0145074407,-1.5392907428,-0.9005463 619\H,0.9869943036,-2.4686368789,-0.3323796154\H,1.9815627052,-1.46542 81323,-1.3963710422\C,0.8148720606,-0.3594520268,0.0416915009\C,-0.593 5557395,-0.3589810875,0.6527323043\H,-0.6185111681,0.3487475683,1.4907 388456\H,-0.7551102185,-1.3425097349,1.116068024\C,-1.6945824344,-0.04 7949361,-0.294853511\H,-1.471754897,0.0766146593,-1.3459992509\C,-3.10 54753872,-0.0800051863,0.162975038\H,-3.2361010927,0.4755908462,1.0971 943449\H,-3.436551969,-1.1061504541,0.3731805\H,-3.7865337963,0.335439 0306,-0.5780057779\C,1.8744553462,-0.3459808899,1.1346593403\H,1.73879 88,-1.1978615683,1.8021869745\H,1.8025102786,0.5679205993,1.7215593421 \H,2.8707239244,-0.4020103225,0.6972565078\O,0.9922425157,0.7667008063 ,-0.8330056762\O,0.7508763644,1.9740341266,-0.1222967906\H,-0.17477881 92,2.1402915979,-0.3381053767\\Version=EM64L-G09RevD.01\State=2-A\HF=- 386.7964377\S2=0.754786\S2-1=0.\S2A=0.750017\RMSD=8.137e-09\RMSF=4.007 e-06\Dipole=-0.6914934,-0.5633143,0.3074717\Quadrupole=0.3750705,-0.12 96943,-0.2453762,-3.2625782,0.9308296,0.2033903\PG=C01 [X(C6H13O2)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 5 days 0 hours 12 minutes 23.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 4 20:45:49 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-15-p12-avtz.chk" ---- M012 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.2357707824,-1.5741828491,-1.6612003194 C,0,1.0145074407,-1.5392907428,-0.9005463619 H,0,0.9869943036,-2.4686368789,-0.3323796154 H,0,1.9815627052,-1.4654281323,-1.3963710422 C,0,0.8148720606,-0.3594520268,0.0416915009 C,0,-0.5935557395,-0.3589810875,0.6527323043 H,0,-0.6185111681,0.3487475683,1.4907388456 H,0,-0.7551102185,-1.3425097349,1.116068024 C,0,-1.6945824344,-0.047949361,-0.294853511 H,0,-1.471754897,0.0766146593,-1.3459992509 C,0,-3.1054753872,-0.0800051863,0.162975038 H,0,-3.2361010927,0.4755908462,1.0971943449 H,0,-3.436551969,-1.1061504541,0.3731805 H,0,-3.7865337963,0.3354390306,-0.5780057779 C,0,1.8744553462,-0.3459808899,1.1346593403 H,0,1.7387988,-1.1978615683,1.8021869745 H,0,1.8025102786,0.5679205993,1.7215593421 H,0,2.8707239244,-0.4020103225,0.6972565078 O,0,0.9922425157,0.7667008063,-0.8330056762 O,0,0.7508763644,1.9740341266,-0.1222967906 H,0,-0.1747788192,2.1402915979,-0.3381053767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5231 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5353 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5223 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4369 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0972 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0991 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4856 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4837 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0985 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4216 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9649 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5899 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6053 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2944 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5184 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.5613 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2091 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.5128 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.0872 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.377 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.657 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.8102 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.1323 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.9691 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5983 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.221 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 104.5894 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.5898 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.3221 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 119.4246 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 120.228 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.884 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4585 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.4586 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 112.1223 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 105.9507 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.208 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.345 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.2375 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.3977 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.3512 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5141 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6184 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6679 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.8957 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3846 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.8671 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 177.8124 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -64.6526 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.239 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 57.7062 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 175.2412 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.4223 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.6325 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 55.9025 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 166.6389 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 53.7805 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -69.7334 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 42.451 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -70.4074 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 166.0787 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -80.015 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 167.1266 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 43.6127 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.5324 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.5891 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.4461 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.8987 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -62.9798 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.8772 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.7595 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.8809 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.2621 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 176.2349 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 57.2197 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -65.5511 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 4.9408 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 177.1221 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 128.24 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -59.5787 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -117.1201 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 55.0611 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 48.408 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -69.7418 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 169.8886 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -139.4467 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 102.4035 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -17.9661 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -95.3278 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.235771 -1.574183 -1.661200 2 6 0 1.014507 -1.539291 -0.900546 3 1 0 0.986994 -2.468637 -0.332380 4 1 0 1.981563 -1.465428 -1.396371 5 6 0 0.814872 -0.359452 0.041692 6 6 0 -0.593556 -0.358981 0.652732 7 1 0 -0.618511 0.348748 1.490739 8 1 0 -0.755110 -1.342510 1.116068 9 6 0 -1.694582 -0.047949 -0.294854 10 1 0 -1.471755 0.076615 -1.345999 11 6 0 -3.105475 -0.080005 0.162975 12 1 0 -3.236101 0.475591 1.097194 13 1 0 -3.436552 -1.106150 0.373181 14 1 0 -3.786534 0.335439 -0.578006 15 6 0 1.874455 -0.345981 1.134659 16 1 0 1.738799 -1.197862 1.802187 17 1 0 1.802510 0.567921 1.721559 18 1 0 2.870724 -0.402010 0.697257 19 8 0 0.992243 0.766701 -0.833006 20 8 0 0.750876 1.974034 -0.122297 21 1 0 -0.174779 2.140292 -0.338105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089148 0.000000 3 H 1.769223 1.089612 0.000000 4 H 1.769110 1.089263 1.768523 0.000000 5 C 2.170431 1.523051 2.149003 2.156936 0.000000 6 C 2.742040 2.528176 2.814113 3.471928 1.535265 7 H 3.789747 3.456831 3.720089 4.288009 2.157747 8 H 2.957826 2.690168 2.530038 3.717101 2.141385 9 C 2.814704 3.151211 3.612754 4.091043 2.551011 10 H 2.395856 2.998513 3.681192 3.782306 2.710074 11 C 4.089512 4.498316 4.764373 5.498083 3.932165 12 H 4.885101 5.110615 5.342911 6.099954 4.268696 13 H 4.224182 4.649938 4.682088 5.711073 4.329209 14 H 4.582456 5.164169 5.541637 6.097851 4.694660 15 C 3.465631 2.511088 2.728637 2.769612 1.522326 16 H 3.794175 2.818854 2.595468 3.218897 2.157757 17 H 4.299575 3.454957 3.755584 3.726668 2.158102 18 H 3.725491 2.700356 2.979855 2.510924 2.158264 19 O 2.595745 2.307088 3.273845 2.505700 1.436933 20 O 3.901718 3.608133 4.453899 3.868818 2.340117 21 H 3.964398 3.907693 4.753101 4.332545 2.715211 6 7 8 9 10 6 C 0.000000 7 H 1.097159 0.000000 8 H 1.099140 1.737639 0.000000 9 C 1.485570 2.122178 2.132884 0.000000 10 H 2.226186 2.974754 2.930745 1.081700 0.000000 11 C 2.574380 2.851627 2.833111 1.483662 2.229479 12 H 2.806618 2.650046 3.075900 2.142002 3.039950 13 H 2.952802 3.362591 2.792468 2.144882 2.866172 14 H 3.491711 3.783682 3.856803 2.145559 2.452551 15 C 2.514657 2.612340 2.812122 3.856211 4.186810 16 H 2.732187 2.836531 2.590611 4.184254 4.673652 17 H 2.782565 2.441856 3.249275 4.083488 4.513547 18 H 3.464833 3.656229 3.769166 4.685260 4.822976 19 O 2.447311 2.858146 3.361681 2.858722 2.609725 20 O 2.801986 2.668082 3.847208 3.177808 3.168239 21 H 2.720937 2.598307 3.818548 2.664596 2.637567 11 12 13 14 15 11 C 0.000000 12 H 1.094767 0.000000 13 H 1.098532 1.751080 0.000000 14 H 1.088801 1.768874 1.762221 0.000000 15 C 5.080809 5.176309 5.418903 5.953516 0.000000 16 H 5.234846 5.295950 5.369798 6.208513 1.090732 17 H 5.190117 5.077988 5.662898 6.048096 1.088505 18 H 6.008669 6.182511 6.354728 6.818299 1.089501 19 O 4.301184 4.657178 4.957487 4.804968 2.426534 20 O 4.378574 4.430404 5.221838 4.845695 2.867898 21 H 3.710766 3.768688 4.656659 4.044727 3.542591 16 17 18 19 20 16 H 0.000000 17 H 1.768770 0.000000 18 H 1.770736 1.769475 0.000000 19 O 3.370622 2.687350 2.690034 0.000000 20 O 3.839342 2.546153 3.288010 1.421625 0.000000 21 H 4.402942 3.259485 4.100044 1.869122 0.964911 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 0.241244 -1.549935 -1.678810 2 6 0 1.020684 -1.521904 -0.918593 3 1 0 0.997628 -2.458796 -0.362754 4 1 0 1.986870 -1.437497 -1.414429 5 6 0 0.817260 -0.355476 0.039400 6 6 0 -0.590471 -0.368903 0.651897 7 1 0 -0.617394 0.327560 1.499229 8 1 0 -0.747462 -1.359137 1.102340 9 6 0 -1.693830 -0.049897 -0.290310 10 1 0 -1.472696 0.089490 -1.339951 11 6 0 -3.104064 -0.093829 0.168561 12 1 0 -3.235923 0.448807 1.110195 13 1 0 -3.430685 -1.124024 0.365512 14 1 0 -3.787656 0.328576 -0.566125 15 6 0 1.878005 -0.352106 1.131318 16 1 0 1.746600 -1.213302 1.787650 17 1 0 1.802964 0.553641 1.730346 18 1 0 2.874004 -0.398231 0.692147 19 8 0 0.989019 0.782879 -0.820496 20 8 0 0.743491 1.979692 -0.093603 21 1 0 -0.183081 2.144974 -0.306202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7039142 1.3923498 1.1840753 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.6881427571 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.6749283762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p12-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 = 0.7548 S= 0.5024 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) = -386.796437749 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.11011360D+03 **** Warning!!: The largest beta MO coefficient is 0.11648087D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.53D+01 9.31D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 6.34D+00 2.69D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.53D-01 6.67D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 4.72D-03 8.82D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 5.57D-05 7.11D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 5.50D-07 6.28D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 5.80D-09 7.61D-06. 42 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 5.45D-11 5.37D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 5.10D-13 4.24D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 5.89D-15 4.26D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.69D-15 3.82D-09. 2 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 9.63D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 494 with 66 vectors. Isotropic polarizability for W= 0.000000 85.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30391 -19.30211 -10.34831 -10.29726 -10.28923 Alpha occ. eigenvalues -- -10.28408 -10.27774 -10.27036 -1.22944 -1.01598 Alpha occ. eigenvalues -- -0.90844 -0.86458 -0.79553 -0.79275 -0.68675 Alpha occ. eigenvalues -- -0.66646 -0.60030 -0.58032 -0.56502 -0.53735 Alpha occ. eigenvalues -- -0.52141 -0.50968 -0.49525 -0.48206 -0.47299 Alpha occ. eigenvalues -- -0.46939 -0.45789 -0.44630 -0.42803 -0.41371 Alpha occ. eigenvalues -- -0.37381 -0.35418 -0.27288 Alpha virt. eigenvalues -- 0.02727 0.03431 0.03636 0.03959 0.05205 Alpha virt. eigenvalues -- 0.05265 0.05707 0.05886 0.06515 0.07433 Alpha virt. eigenvalues -- 0.07700 0.08085 0.08594 0.10352 0.10778 Alpha virt. eigenvalues -- 0.11072 0.11267 0.11922 0.12162 0.12579 Alpha virt. eigenvalues -- 0.13191 0.13431 0.13569 0.14308 0.14584 Alpha virt. eigenvalues -- 0.14767 0.15285 0.15613 0.16068 0.16825 Alpha virt. eigenvalues -- 0.17365 0.17467 0.18381 0.18657 0.19340 Alpha virt. eigenvalues -- 0.20060 0.20886 0.21397 0.21967 0.22366 Alpha virt. eigenvalues -- 0.22717 0.23837 0.24125 0.24513 0.24747 Alpha virt. eigenvalues -- 0.25166 0.25577 0.25872 0.26562 0.27071 Alpha virt. eigenvalues -- 0.27541 0.28355 0.29274 0.29507 0.29709 Alpha virt. eigenvalues -- 0.30515 0.31006 0.31345 0.32290 0.32785 Alpha virt. eigenvalues -- 0.33316 0.33841 0.34076 0.34654 0.34836 Alpha virt. eigenvalues -- 0.35300 0.35451 0.36563 0.36825 0.37138 Alpha virt. eigenvalues -- 0.37412 0.37908 0.38211 0.38855 0.39096 Alpha virt. eigenvalues -- 0.39487 0.39774 0.40375 0.40445 0.41218 Alpha virt. eigenvalues -- 0.41500 0.41680 0.42283 0.43328 0.43685 Alpha virt. eigenvalues -- 0.43917 0.44389 0.45076 0.45407 0.46057 Alpha virt. eigenvalues -- 0.46207 0.46676 0.47363 0.47566 0.47940 Alpha virt. eigenvalues -- 0.48381 0.48951 0.49429 0.49969 0.50348 Alpha virt. eigenvalues -- 0.50896 0.50985 0.51478 0.51726 0.51940 Alpha virt. eigenvalues -- 0.52580 0.53145 0.53753 0.54565 0.55173 Alpha virt. eigenvalues -- 0.55787 0.56022 0.56715 0.57396 0.57953 Alpha virt. eigenvalues -- 0.58237 0.59472 0.59977 0.61019 0.61404 Alpha virt. eigenvalues -- 0.61585 0.61944 0.63086 0.63950 0.64731 Alpha virt. eigenvalues -- 0.65200 0.65458 0.66172 0.67195 0.67309 Alpha virt. eigenvalues -- 0.68431 0.69003 0.70701 0.71548 0.71794 Alpha virt. eigenvalues -- 0.72147 0.73249 0.73878 0.74994 0.75551 Alpha virt. eigenvalues -- 0.75852 0.76029 0.76709 0.77453 0.78038 Alpha virt. eigenvalues -- 0.79027 0.79454 0.79636 0.80391 0.80928 Alpha virt. eigenvalues -- 0.81790 0.82214 0.82603 0.82945 0.84032 Alpha virt. eigenvalues -- 0.85183 0.85605 0.86138 0.86533 0.87245 Alpha virt. eigenvalues -- 0.87477 0.88123 0.89030 0.89577 0.90285 Alpha virt. eigenvalues -- 0.91127 0.91244 0.92024 0.92243 0.93237 Alpha virt. eigenvalues -- 0.93559 0.95020 0.95644 0.96045 0.96330 Alpha virt. eigenvalues -- 0.97040 0.97664 0.97837 0.99026 0.99527 Alpha virt. eigenvalues -- 1.00021 1.00520 1.00763 1.01782 1.02776 Alpha virt. eigenvalues -- 1.03094 1.04006 1.04042 1.05321 1.06093 Alpha virt. eigenvalues -- 1.06881 1.07543 1.07927 1.08564 1.09275 Alpha virt. eigenvalues -- 1.10176 1.10269 1.10979 1.11443 1.12125 Alpha virt. eigenvalues -- 1.12911 1.13196 1.14239 1.14856 1.15709 Alpha virt. eigenvalues -- 1.16564 1.16965 1.17582 1.18542 1.19351 Alpha virt. eigenvalues -- 1.19645 1.20175 1.20674 1.20896 1.21491 Alpha virt. eigenvalues -- 1.22190 1.23001 1.24144 1.25276 1.25531 Alpha virt. eigenvalues -- 1.26654 1.27875 1.29079 1.29943 1.30739 Alpha virt. eigenvalues -- 1.31386 1.31819 1.32604 1.32975 1.33855 Alpha virt. eigenvalues -- 1.35228 1.35684 1.36701 1.37646 1.38164 Alpha virt. eigenvalues -- 1.39094 1.39464 1.40222 1.41074 1.41682 Alpha virt. eigenvalues -- 1.42613 1.43985 1.45028 1.45399 1.46760 Alpha virt. eigenvalues -- 1.46957 1.47620 1.48080 1.48654 1.49021 Alpha virt. eigenvalues -- 1.49849 1.50110 1.50817 1.51723 1.52442 Alpha virt. eigenvalues -- 1.53691 1.54221 1.55021 1.55584 1.56285 Alpha virt. eigenvalues -- 1.56713 1.57220 1.57528 1.58267 1.59275 Alpha virt. eigenvalues -- 1.59839 1.59987 1.60737 1.61292 1.62506 Alpha virt. eigenvalues -- 1.63752 1.64532 1.65004 1.65493 1.66305 Alpha virt. eigenvalues -- 1.66343 1.66515 1.68098 1.68655 1.68963 Alpha virt. eigenvalues -- 1.70146 1.71252 1.71878 1.73114 1.73503 Alpha virt. eigenvalues -- 1.73788 1.74788 1.76521 1.77044 1.78171 Alpha virt. eigenvalues -- 1.78697 1.79289 1.81029 1.81130 1.81847 Alpha virt. eigenvalues -- 1.82179 1.83905 1.84344 1.84994 1.85100 Alpha virt. eigenvalues -- 1.86864 1.87172 1.87527 1.88218 1.90464 Alpha virt. eigenvalues -- 1.90951 1.92649 1.93106 1.94187 1.95954 Alpha virt. eigenvalues -- 1.96320 1.96694 1.98022 1.99644 2.00222 Alpha virt. eigenvalues -- 2.01985 2.02488 2.02781 2.03761 2.04085 Alpha virt. eigenvalues -- 2.04902 2.06081 2.07239 2.07901 2.09447 Alpha virt. eigenvalues -- 2.09874 2.11703 2.12984 2.13167 2.14013 Alpha virt. eigenvalues -- 2.14432 2.16936 2.17569 2.17740 2.18586 Alpha virt. eigenvalues -- 2.19928 2.20952 2.21852 2.22368 2.23402 Alpha virt. eigenvalues -- 2.24709 2.26110 2.27307 2.27496 2.29567 Alpha virt. eigenvalues -- 2.30892 2.31524 2.34513 2.35453 2.36637 Alpha virt. eigenvalues -- 2.37908 2.39554 2.39673 2.40822 2.43027 Alpha virt. eigenvalues -- 2.44406 2.45653 2.46399 2.47104 2.49907 Alpha virt. eigenvalues -- 2.51301 2.54222 2.55370 2.57038 2.58001 Alpha virt. eigenvalues -- 2.60897 2.64030 2.68505 2.68758 2.71604 Alpha virt. eigenvalues -- 2.75398 2.75719 2.79392 2.79613 2.81845 Alpha virt. eigenvalues -- 2.83816 2.84862 2.89366 2.91702 2.95893 Alpha virt. eigenvalues -- 3.00199 3.01267 3.03549 3.04261 3.05784 Alpha virt. eigenvalues -- 3.09688 3.11558 3.13342 3.15601 3.16724 Alpha virt. eigenvalues -- 3.18464 3.20728 3.22054 3.22888 3.25021 Alpha virt. eigenvalues -- 3.26323 3.28728 3.29914 3.30865 3.32321 Alpha virt. eigenvalues -- 3.33304 3.34835 3.36426 3.38671 3.40108 Alpha virt. eigenvalues -- 3.41748 3.42006 3.42896 3.45822 3.46903 Alpha virt. eigenvalues -- 3.47573 3.48595 3.49136 3.49795 3.50501 Alpha virt. eigenvalues -- 3.52151 3.53171 3.53939 3.54818 3.55721 Alpha virt. eigenvalues -- 3.56760 3.57442 3.57654 3.59401 3.60056 Alpha virt. eigenvalues -- 3.61155 3.61802 3.62472 3.64130 3.65644 Alpha virt. eigenvalues -- 3.68410 3.68751 3.69298 3.71515 3.72669 Alpha virt. eigenvalues -- 3.73059 3.74050 3.75075 3.76086 3.76673 Alpha virt. eigenvalues -- 3.77220 3.78928 3.79635 3.81179 3.82934 Alpha virt. eigenvalues -- 3.83256 3.86260 3.86971 3.87627 3.88788 Alpha virt. eigenvalues -- 3.89411 3.91144 3.92871 3.93663 3.94410 Alpha virt. eigenvalues -- 3.95516 3.96343 3.96576 3.99062 3.99781 Alpha virt. eigenvalues -- 4.00010 4.02341 4.04498 4.05005 4.06035 Alpha virt. eigenvalues -- 4.07172 4.08469 4.10051 4.10322 4.12106 Alpha virt. eigenvalues -- 4.12881 4.13673 4.15043 4.16422 4.18077 Alpha virt. eigenvalues -- 4.18402 4.20064 4.21754 4.22557 4.24135 Alpha virt. eigenvalues -- 4.24524 4.26377 4.28521 4.30927 4.32560 Alpha virt. eigenvalues -- 4.33130 4.35683 4.36478 4.36935 4.39119 Alpha virt. eigenvalues -- 4.41590 4.42250 4.44246 4.44432 4.45954 Alpha virt. eigenvalues -- 4.46370 4.49582 4.51153 4.51849 4.52270 Alpha virt. eigenvalues -- 4.55525 4.56423 4.58087 4.58576 4.60317 Alpha virt. eigenvalues -- 4.61089 4.61933 4.62618 4.64601 4.64896 Alpha virt. eigenvalues -- 4.67869 4.68475 4.68751 4.70968 4.72981 Alpha virt. eigenvalues -- 4.73894 4.74653 4.76659 4.77857 4.78678 Alpha virt. eigenvalues -- 4.81141 4.81231 4.83024 4.85345 4.86851 Alpha virt. eigenvalues -- 4.87853 4.89537 4.90817 4.93709 4.95493 Alpha virt. eigenvalues -- 4.97158 4.97764 5.01504 5.03181 5.04538 Alpha virt. eigenvalues -- 5.05782 5.07247 5.07951 5.09482 5.10084 Alpha virt. eigenvalues -- 5.12139 5.12942 5.14420 5.17282 5.18314 Alpha virt. eigenvalues -- 5.18764 5.20682 5.21363 5.22714 5.24220 Alpha virt. eigenvalues -- 5.25472 5.27468 5.27661 5.30135 5.31319 Alpha virt. eigenvalues -- 5.32119 5.33675 5.36908 5.37268 5.38685 Alpha virt. eigenvalues -- 5.41061 5.44541 5.45974 5.46304 5.48030 Alpha virt. eigenvalues -- 5.49369 5.51362 5.54521 5.55661 5.58451 Alpha virt. eigenvalues -- 5.61558 5.63676 5.67658 5.68513 5.72564 Alpha virt. eigenvalues -- 5.77010 5.81629 5.83972 5.85783 5.85897 Alpha virt. eigenvalues -- 5.90365 5.91380 5.93607 5.95809 5.97969 Alpha virt. eigenvalues -- 5.99917 6.02769 6.03685 6.05127 6.07557 Alpha virt. eigenvalues -- 6.10644 6.14203 6.24373 6.33648 6.35977 Alpha virt. eigenvalues -- 6.38802 6.48826 6.49509 6.51375 6.54522 Alpha virt. eigenvalues -- 6.56154 6.60348 6.61206 6.64294 6.68952 Alpha virt. eigenvalues -- 6.70890 6.74948 6.79156 6.81528 6.86124 Alpha virt. eigenvalues -- 6.97604 6.99300 7.01873 7.04561 7.06934 Alpha virt. eigenvalues -- 7.11504 7.18300 7.23538 7.34605 7.46746 Alpha virt. eigenvalues -- 7.52498 7.70333 7.78782 7.85454 8.28327 Alpha virt. eigenvalues -- 8.44967 15.67556 15.84932 16.51095 17.24295 Alpha virt. eigenvalues -- 17.83488 18.12317 18.73383 19.92085 Beta occ. eigenvalues -- -19.30392 -19.30192 -10.34828 -10.29001 -10.28632 Beta occ. eigenvalues -- -10.28482 -10.27770 -10.27037 -1.22919 -1.01560 Beta occ. eigenvalues -- -0.89803 -0.85581 -0.79457 -0.79129 -0.67324 Beta occ. eigenvalues -- -0.65722 -0.59719 -0.57842 -0.56163 -0.53050 Beta occ. eigenvalues -- -0.51753 -0.49802 -0.49199 -0.47901 -0.47227 Beta occ. eigenvalues -- -0.46670 -0.45305 -0.44292 -0.42422 -0.41252 Beta occ. eigenvalues -- -0.37341 -0.35388 Beta virt. eigenvalues -- 0.01249 0.03102 0.03581 0.03858 0.04312 Beta virt. eigenvalues -- 0.05384 0.05519 0.06009 0.06235 0.06816 Beta virt. eigenvalues -- 0.07636 0.07987 0.08359 0.08760 0.10510 Beta virt. eigenvalues -- 0.10984 0.11215 0.11400 0.12004 0.12324 Beta virt. eigenvalues -- 0.12799 0.13411 0.13646 0.13709 0.14436 Beta virt. eigenvalues -- 0.14723 0.14950 0.15640 0.15976 0.16164 Beta virt. eigenvalues -- 0.16928 0.17463 0.17702 0.18455 0.18795 Beta virt. eigenvalues -- 0.19435 0.20252 0.21044 0.21531 0.22159 Beta virt. eigenvalues -- 0.22466 0.22877 0.24082 0.24286 0.24764 Beta virt. eigenvalues -- 0.25001 0.25287 0.25838 0.26024 0.26668 Beta virt. eigenvalues -- 0.27278 0.27659 0.28605 0.29510 0.29654 Beta virt. eigenvalues -- 0.29976 0.30962 0.31076 0.31510 0.32467 Beta virt. eigenvalues -- 0.32796 0.33356 0.33891 0.34331 0.34755 Beta virt. eigenvalues -- 0.35122 0.35407 0.35619 0.36642 0.36950 Beta virt. eigenvalues -- 0.37341 0.37520 0.38042 0.38382 0.39001 Beta virt. eigenvalues -- 0.39204 0.39590 0.39866 0.40545 0.40863 Beta virt. eigenvalues -- 0.41282 0.41595 0.41736 0.42486 0.43537 Beta virt. eigenvalues -- 0.43823 0.44029 0.44512 0.45144 0.45637 Beta virt. eigenvalues -- 0.46227 0.46321 0.46772 0.47404 0.47712 Beta virt. eigenvalues -- 0.48069 0.48563 0.49028 0.49710 0.50056 Beta virt. eigenvalues -- 0.50464 0.51030 0.51183 0.51551 0.51945 Beta virt. eigenvalues -- 0.52008 0.52787 0.53277 0.53840 0.54672 Beta virt. eigenvalues -- 0.55319 0.55822 0.56105 0.56706 0.57428 Beta virt. eigenvalues -- 0.58043 0.58343 0.59548 0.60232 0.61222 Beta virt. eigenvalues -- 0.61435 0.61770 0.61968 0.63117 0.64008 Beta virt. eigenvalues -- 0.64732 0.65218 0.65411 0.66085 0.67373 Beta virt. eigenvalues -- 0.67531 0.68587 0.68987 0.70719 0.71632 Beta virt. eigenvalues -- 0.71902 0.72318 0.73247 0.73990 0.75124 Beta virt. eigenvalues -- 0.75579 0.76023 0.76098 0.76693 0.77559 Beta virt. eigenvalues -- 0.78074 0.79037 0.79492 0.79637 0.80392 Beta virt. eigenvalues -- 0.80923 0.81830 0.82256 0.82684 0.83046 Beta virt. eigenvalues -- 0.84124 0.85350 0.85779 0.86205 0.86526 Beta virt. eigenvalues -- 0.87258 0.87647 0.88135 0.89094 0.89635 Beta virt. eigenvalues -- 0.90321 0.91156 0.91313 0.92069 0.92277 Beta virt. eigenvalues -- 0.93426 0.93573 0.95107 0.95922 0.96157 Beta virt. eigenvalues -- 0.96482 0.97231 0.97743 0.97905 0.99121 Beta virt. eigenvalues -- 0.99474 1.00133 1.00640 1.00764 1.01806 Beta virt. eigenvalues -- 1.03010 1.03278 1.04025 1.04103 1.05410 Beta virt. eigenvalues -- 1.06395 1.07000 1.07540 1.07949 1.08565 Beta virt. eigenvalues -- 1.09270 1.10247 1.10302 1.11006 1.11462 Beta virt. eigenvalues -- 1.12175 1.12912 1.13252 1.14346 1.14853 Beta virt. eigenvalues -- 1.15716 1.16724 1.17201 1.17622 1.18564 Beta virt. eigenvalues -- 1.19340 1.19737 1.20167 1.20635 1.20981 Beta virt. eigenvalues -- 1.21522 1.22212 1.23111 1.24138 1.25279 Beta virt. eigenvalues -- 1.25533 1.26815 1.27937 1.29083 1.29916 Beta virt. eigenvalues -- 1.30804 1.31399 1.31876 1.32570 1.32981 Beta virt. eigenvalues -- 1.33948 1.35282 1.35801 1.36789 1.37683 Beta virt. eigenvalues -- 1.38383 1.39111 1.39453 1.40356 1.41055 Beta virt. eigenvalues -- 1.41720 1.42699 1.43964 1.45058 1.45531 Beta virt. eigenvalues -- 1.46953 1.47040 1.47683 1.48191 1.48742 Beta virt. eigenvalues -- 1.49081 1.49971 1.50260 1.50988 1.51782 Beta virt. eigenvalues -- 1.52492 1.53799 1.54405 1.55077 1.55648 Beta virt. eigenvalues -- 1.56379 1.56844 1.57326 1.57603 1.58322 Beta virt. eigenvalues -- 1.59355 1.59981 1.60136 1.61013 1.61403 Beta virt. eigenvalues -- 1.62667 1.63843 1.64587 1.65138 1.65520 Beta virt. eigenvalues -- 1.66321 1.66533 1.66563 1.68185 1.68734 Beta virt. eigenvalues -- 1.69042 1.70247 1.71291 1.71893 1.73287 Beta virt. eigenvalues -- 1.73694 1.74230 1.74877 1.76596 1.77087 Beta virt. eigenvalues -- 1.78242 1.79035 1.79396 1.81101 1.81203 Beta virt. eigenvalues -- 1.81956 1.82314 1.83951 1.84450 1.85150 Beta virt. eigenvalues -- 1.85281 1.86925 1.87549 1.87612 1.88282 Beta virt. eigenvalues -- 1.90812 1.91170 1.92786 1.93191 1.94242 Beta virt. eigenvalues -- 1.96185 1.96395 1.96903 1.98181 1.99731 Beta virt. eigenvalues -- 2.00311 2.02091 2.02620 2.02946 2.03821 Beta virt. eigenvalues -- 2.04318 2.05044 2.06350 2.07400 2.08025 Beta virt. eigenvalues -- 2.09503 2.09976 2.11794 2.13003 2.13463 Beta virt. eigenvalues -- 2.14151 2.14717 2.17202 2.17657 2.18060 Beta virt. eigenvalues -- 2.18767 2.20163 2.21010 2.21939 2.22522 Beta virt. eigenvalues -- 2.23550 2.24780 2.26339 2.27414 2.27671 Beta virt. eigenvalues -- 2.29829 2.31114 2.31739 2.34669 2.35559 Beta virt. eigenvalues -- 2.36815 2.37972 2.39654 2.39826 2.40982 Beta virt. eigenvalues -- 2.43159 2.44580 2.45765 2.46496 2.47257 Beta virt. eigenvalues -- 2.50189 2.51486 2.54339 2.55503 2.57117 Beta virt. eigenvalues -- 2.58031 2.61309 2.64053 2.68610 2.69131 Beta virt. eigenvalues -- 2.71744 2.75506 2.75806 2.79573 2.79747 Beta virt. eigenvalues -- 2.81930 2.83996 2.84933 2.89990 2.91811 Beta virt. eigenvalues -- 2.96038 3.00838 3.01645 3.03832 3.04553 Beta virt. eigenvalues -- 3.06428 3.10318 3.13403 3.13901 3.16074 Beta virt. eigenvalues -- 3.16853 3.18598 3.21103 3.22343 3.23244 Beta virt. eigenvalues -- 3.25221 3.26532 3.29157 3.30272 3.31389 Beta virt. eigenvalues -- 3.33061 3.33799 3.35279 3.36840 3.38927 Beta virt. eigenvalues -- 3.40443 3.41942 3.42246 3.43610 3.46521 Beta virt. eigenvalues -- 3.47181 3.47706 3.48948 3.49487 3.50152 Beta virt. eigenvalues -- 3.50882 3.52532 3.53531 3.54312 3.55564 Beta virt. eigenvalues -- 3.56182 3.57276 3.57973 3.58216 3.59937 Beta virt. eigenvalues -- 3.60428 3.61242 3.61982 3.62900 3.64431 Beta virt. eigenvalues -- 3.65835 3.68666 3.68974 3.69544 3.71925 Beta virt. eigenvalues -- 3.72934 3.73438 3.74608 3.75735 3.76377 Beta virt. eigenvalues -- 3.77156 3.77531 3.79393 3.81062 3.81721 Beta virt. eigenvalues -- 3.83396 3.83595 3.86688 3.87307 3.87907 Beta virt. eigenvalues -- 3.89255 3.89886 3.91465 3.93232 3.94143 Beta virt. eigenvalues -- 3.94758 3.95932 3.96675 3.96752 3.99510 Beta virt. eigenvalues -- 4.00030 4.00368 4.02455 4.04590 4.05452 Beta virt. eigenvalues -- 4.06286 4.07319 4.08906 4.10556 4.10765 Beta virt. eigenvalues -- 4.12520 4.13201 4.14009 4.15502 4.16896 Beta virt. eigenvalues -- 4.18414 4.18706 4.20751 4.22069 4.22866 Beta virt. eigenvalues -- 4.24335 4.24630 4.26767 4.28898 4.31298 Beta virt. eigenvalues -- 4.32836 4.33866 4.35855 4.36868 4.37266 Beta virt. eigenvalues -- 4.39433 4.41765 4.42466 4.44616 4.44806 Beta virt. eigenvalues -- 4.46170 4.46733 4.50009 4.51627 4.51922 Beta virt. eigenvalues -- 4.52456 4.55718 4.56644 4.58272 4.58910 Beta virt. eigenvalues -- 4.60580 4.61325 4.62229 4.62982 4.64878 Beta virt. eigenvalues -- 4.65025 4.67963 4.68664 4.68898 4.71304 Beta virt. eigenvalues -- 4.73393 4.74081 4.74856 4.76748 4.78256 Beta virt. eigenvalues -- 4.78821 4.81204 4.81433 4.83225 4.85702 Beta virt. eigenvalues -- 4.86995 4.88063 4.89873 4.91090 4.94030 Beta virt. eigenvalues -- 4.95755 4.97472 4.97944 5.01829 5.03427 Beta virt. eigenvalues -- 5.04705 5.06109 5.07494 5.08425 5.09601 Beta virt. eigenvalues -- 5.10633 5.12290 5.13153 5.14784 5.17473 Beta virt. eigenvalues -- 5.18557 5.19034 5.20890 5.21538 5.22987 Beta virt. eigenvalues -- 5.24503 5.25674 5.27784 5.27975 5.30384 Beta virt. eigenvalues -- 5.31484 5.32420 5.33896 5.37063 5.37423 Beta virt. eigenvalues -- 5.38994 5.41184 5.44744 5.46286 5.46428 Beta virt. eigenvalues -- 5.48211 5.49560 5.51492 5.54886 5.55754 Beta virt. eigenvalues -- 5.58542 5.61802 5.63874 5.67808 5.68677 Beta virt. eigenvalues -- 5.72932 5.77417 5.81944 5.84128 5.85979 Beta virt. eigenvalues -- 5.86180 5.90554 5.91659 5.93732 5.95945 Beta virt. eigenvalues -- 5.98013 6.00191 6.03174 6.03996 6.05252 Beta virt. eigenvalues -- 6.07625 6.10713 6.14257 6.24435 6.33798 Beta virt. eigenvalues -- 6.36480 6.38935 6.48920 6.49614 6.51551 Beta virt. eigenvalues -- 6.54585 6.56205 6.60380 6.61233 6.64303 Beta virt. eigenvalues -- 6.68988 6.70918 6.74988 6.79269 6.81535 Beta virt. eigenvalues -- 6.86144 6.97618 6.99315 7.01904 7.04586 Beta virt. eigenvalues -- 7.06949 7.11516 7.18310 7.23559 7.34625 Beta virt. eigenvalues -- 7.46762 7.52508 7.70348 7.78810 7.85458 Beta virt. eigenvalues -- 8.28351 8.44973 15.67571 15.84930 16.52565 Beta virt. eigenvalues -- 17.24299 17.83589 18.12324 18.73533 19.92415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.426841 0.459547 -0.021469 0.009153 -0.190015 -0.017289 2 C 0.459547 6.847952 0.422671 0.478374 -0.933656 -0.055857 3 H -0.021469 0.422671 0.375778 0.000100 -0.011801 -0.017982 4 H 0.009153 0.478374 0.000100 0.393111 -0.130330 0.022939 5 C -0.190015 -0.933656 -0.011801 -0.130330 7.090969 -0.459885 6 C -0.017289 -0.055857 -0.017982 0.022939 -0.459885 6.441845 7 H 0.002101 0.044880 0.001801 0.005914 -0.142014 0.522768 8 H 0.002312 0.020636 -0.003313 0.002402 -0.039150 0.378623 9 C -0.009093 -0.033734 0.001955 -0.001927 0.072309 -0.453696 10 H -0.023511 -0.077356 0.003833 -0.006459 0.175547 -0.043570 11 C 0.009740 0.020453 -0.000635 -0.000540 -0.097774 0.044307 12 H 0.000430 -0.000238 -0.000222 -0.000063 0.002282 -0.009389 13 H 0.000463 0.000798 0.000080 -0.000081 0.001535 0.003013 14 H 0.001079 0.002410 -0.000080 -0.000001 -0.014828 0.002350 15 C 0.032164 -0.037440 -0.012084 -0.047968 -0.798242 0.120628 16 H 0.000203 -0.029800 -0.002506 -0.005318 0.031323 -0.041072 17 H 0.002651 0.009015 0.000489 -0.005749 -0.083340 -0.054887 18 H 0.001610 -0.005838 -0.002315 -0.006514 -0.042217 0.015301 19 O 0.028196 0.126635 -0.003299 0.032216 -0.522183 0.120711 20 O 0.000912 0.016790 0.001783 -0.006543 -0.093913 -0.117917 21 H 0.001615 0.012285 0.000165 0.000280 -0.007165 0.023041 7 8 9 10 11 12 1 H 0.002101 0.002312 -0.009093 -0.023511 0.009740 0.000430 2 C 0.044880 0.020636 -0.033734 -0.077356 0.020453 -0.000238 3 H 0.001801 -0.003313 0.001955 0.003833 -0.000635 -0.000222 4 H 0.005914 0.002402 -0.001927 -0.006459 -0.000540 -0.000063 5 C -0.142014 -0.039150 0.072309 0.175547 -0.097774 0.002282 6 C 0.522768 0.378623 -0.453696 -0.043570 0.044307 -0.009389 7 H 0.482501 0.031886 -0.185965 -0.006885 0.014289 -0.008170 8 H 0.031886 0.394662 -0.113761 -0.000702 -0.006025 -0.003932 9 C -0.185965 -0.113761 7.436358 0.109001 -0.255553 -0.006006 10 H -0.006885 -0.000702 0.109001 0.667701 -0.105398 0.000860 11 C 0.014289 -0.006025 -0.255553 -0.105398 6.210653 0.412298 12 H -0.008170 -0.003932 -0.006006 0.000860 0.412298 0.364339 13 H -0.000356 -0.001344 -0.025516 -0.005171 0.406523 0.013236 14 H 0.001345 -0.000275 -0.007810 -0.029776 0.395339 -0.010283 15 C -0.070785 -0.043786 -0.018206 -0.026552 0.008955 0.000296 16 H -0.017613 -0.014467 0.018468 0.001835 -0.001164 0.000166 17 H -0.022946 -0.004114 0.000691 -0.000173 0.001733 0.000209 18 H 0.002036 0.000609 -0.004537 -0.001783 0.001542 0.000136 19 O 0.014943 0.000400 0.056843 -0.024077 -0.002611 0.000009 20 O 0.024684 0.000211 0.014767 -0.010339 0.010282 0.001229 21 H 0.013392 0.005446 -0.015035 -0.015642 0.002799 -0.001886 13 14 15 16 17 18 1 H 0.000463 0.001079 0.032164 0.000203 0.002651 0.001610 2 C 0.000798 0.002410 -0.037440 -0.029800 0.009015 -0.005838 3 H 0.000080 -0.000080 -0.012084 -0.002506 0.000489 -0.002315 4 H -0.000081 -0.000001 -0.047968 -0.005318 -0.005749 -0.006514 5 C 0.001535 -0.014828 -0.798242 0.031323 -0.083340 -0.042217 6 C 0.003013 0.002350 0.120628 -0.041072 -0.054887 0.015301 7 H -0.000356 0.001345 -0.070785 -0.017613 -0.022946 0.002036 8 H -0.001344 -0.000275 -0.043786 -0.014467 -0.004114 0.000609 9 C -0.025516 -0.007810 -0.018206 0.018468 0.000691 -0.004537 10 H -0.005171 -0.029776 -0.026552 0.001835 -0.000173 -0.001783 11 C 0.406523 0.395339 0.008955 -0.001164 0.001733 0.001542 12 H 0.013236 -0.010283 0.000296 0.000166 0.000209 0.000136 13 H 0.339863 0.000960 -0.000401 -0.000144 -0.000059 0.000126 14 H 0.000960 0.352496 0.002761 -0.000026 0.000124 0.000074 15 C -0.000401 0.002761 7.081871 0.426320 0.471318 0.412254 16 H -0.000144 -0.000026 0.426320 0.402670 0.010535 -0.019905 17 H -0.000059 0.000124 0.471318 0.010535 0.383470 -0.003965 18 H 0.000126 0.000074 0.412254 -0.019905 -0.003965 0.391699 19 O -0.000059 0.000587 0.010308 -0.012176 0.011483 -0.010898 20 O 0.000397 -0.000063 0.034307 0.000532 -0.004721 0.006639 21 H -0.000410 0.001734 0.001790 -0.002167 0.000494 0.000924 19 20 21 1 H 0.028196 0.000912 0.001615 2 C 0.126635 0.016790 0.012285 3 H -0.003299 0.001783 0.000165 4 H 0.032216 -0.006543 0.000280 5 C -0.522183 -0.093913 -0.007165 6 C 0.120711 -0.117917 0.023041 7 H 0.014943 0.024684 0.013392 8 H 0.000400 0.000211 0.005446 9 C 0.056843 0.014767 -0.015035 10 H -0.024077 -0.010339 -0.015642 11 C -0.002611 0.010282 0.002799 12 H 0.000009 0.001229 -0.001886 13 H -0.000059 0.000397 -0.000410 14 H 0.000587 -0.000063 0.001734 15 C 0.010308 0.034307 0.001790 16 H -0.012176 0.000532 -0.002167 17 H 0.011483 -0.004721 0.000494 18 H -0.010898 0.006639 0.000924 19 O 8.959329 -0.193828 0.016724 20 O -0.193828 8.562849 0.172556 21 H 0.016724 0.172556 0.584065 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000182 0.004146 0.001164 -0.001745 -0.003182 0.001184 2 C 0.004146 0.022886 0.002561 -0.004740 -0.015084 0.013678 3 H 0.001164 0.002561 -0.000581 -0.000926 -0.002699 0.000251 4 H -0.001745 -0.004740 -0.000926 0.002093 0.005058 -0.000867 5 C -0.003182 -0.015084 -0.002699 0.005058 0.013214 -0.006883 6 C 0.001184 0.013678 0.000251 -0.000867 -0.006883 -0.051491 7 H -0.001333 -0.003462 -0.000101 0.000112 0.006283 0.026831 8 H -0.000533 0.000816 -0.000922 0.000211 -0.002896 0.014557 9 C -0.006029 -0.017821 -0.001225 0.002338 0.021499 -0.060328 10 H -0.003514 -0.004724 -0.000222 0.000409 0.009578 0.016369 11 C 0.001538 0.001516 -0.000019 -0.000392 -0.006217 0.027397 12 H 0.000022 -0.000097 0.000003 -0.000027 0.000291 0.003146 13 H 0.000627 0.000450 -0.000015 -0.000079 -0.001041 0.005976 14 H -0.000010 0.000193 0.000008 0.000000 -0.000558 -0.001009 15 C 0.000852 0.002361 0.001254 -0.000932 -0.005940 -0.006764 16 H 0.000201 0.000926 0.000471 -0.000016 0.000765 -0.001509 17 H -0.000189 -0.000729 0.000009 0.000201 0.002799 0.000943 18 H 0.000316 0.001463 -0.000041 -0.000353 -0.003079 -0.001089 19 O -0.000323 -0.002645 0.000012 -0.000024 0.002032 0.006436 20 O 0.000379 0.001245 0.000056 -0.000167 0.000050 -0.000548 21 H -0.000174 -0.000478 -0.000008 0.000038 -0.000010 -0.001812 7 8 9 10 11 12 1 H -0.001333 -0.000533 -0.006029 -0.003514 0.001538 0.000022 2 C -0.003462 0.000816 -0.017821 -0.004724 0.001516 -0.000097 3 H -0.000101 -0.000922 -0.001225 -0.000222 -0.000019 0.000003 4 H 0.000112 0.000211 0.002338 0.000409 -0.000392 -0.000027 5 C 0.006283 -0.002896 0.021499 0.009578 -0.006217 0.000291 6 C 0.026831 0.014557 -0.060328 0.016369 0.027397 0.003146 7 H 0.043443 0.002350 -0.043903 0.004128 -0.001496 -0.000338 8 H 0.002350 0.024915 0.002947 0.002233 -0.001340 -0.000242 9 C -0.043903 0.002947 1.306575 -0.058172 -0.084762 -0.007108 10 H 0.004128 0.002233 -0.058172 -0.067347 0.002489 0.000087 11 C -0.001496 -0.001340 -0.084762 0.002489 -0.022772 0.005322 12 H -0.000338 -0.000242 -0.007108 0.000087 0.005322 0.006670 13 H -0.000169 -0.000693 -0.028353 -0.001515 0.026350 0.000879 14 H -0.000513 -0.000137 0.013752 -0.000359 -0.001367 0.001869 15 C -0.007665 -0.001449 0.001139 -0.001720 0.001745 0.000122 16 H -0.001157 -0.000294 -0.000725 -0.000188 0.000361 -0.000005 17 H -0.000226 0.000309 -0.001142 -0.000178 0.000155 -0.000023 18 H -0.000450 -0.000182 0.001385 -0.000084 -0.000152 0.000014 19 O 0.001282 0.000027 -0.013895 0.001430 0.000577 -0.000081 20 O -0.002062 0.000417 0.003869 -0.001655 -0.000557 -0.000146 21 H -0.000984 -0.000103 0.011919 -0.000066 -0.000858 -0.000052 13 14 15 16 17 18 1 H 0.000627 -0.000010 0.000852 0.000201 -0.000189 0.000316 2 C 0.000450 0.000193 0.002361 0.000926 -0.000729 0.001463 3 H -0.000015 0.000008 0.001254 0.000471 0.000009 -0.000041 4 H -0.000079 0.000000 -0.000932 -0.000016 0.000201 -0.000353 5 C -0.001041 -0.000558 -0.005940 0.000765 0.002799 -0.003079 6 C 0.005976 -0.001009 -0.006764 -0.001509 0.000943 -0.001089 7 H -0.000169 -0.000513 -0.007665 -0.001157 -0.000226 -0.000450 8 H -0.000693 -0.000137 -0.001449 -0.000294 0.000309 -0.000182 9 C -0.028353 0.013752 0.001139 -0.000725 -0.001142 0.001385 10 H -0.001515 -0.000359 -0.001720 -0.000188 -0.000178 -0.000084 11 C 0.026350 -0.001367 0.001745 0.000361 0.000155 -0.000152 12 H 0.000879 0.001869 0.000122 -0.000005 -0.000023 0.000014 13 H 0.028765 -0.000253 0.000308 -0.000002 0.000019 0.000023 14 H -0.000253 -0.000910 0.000047 0.000020 0.000020 -0.000015 15 C 0.000308 0.000047 0.014865 0.000353 -0.002067 0.002244 16 H -0.000002 0.000020 0.000353 -0.000557 -0.000961 0.001562 17 H 0.000019 0.000020 -0.002067 -0.000961 0.000353 0.000149 18 H 0.000023 -0.000015 0.002244 0.001562 0.000149 -0.001918 19 O -0.000078 0.000105 -0.000742 -0.000149 0.000138 0.000200 20 O 0.000010 0.000079 0.001301 0.000039 -0.000447 0.000290 21 H -0.000049 -0.000045 -0.000418 0.000046 0.000113 -0.000172 19 20 21 1 H -0.000323 0.000379 -0.000174 2 C -0.002645 0.001245 -0.000478 3 H 0.000012 0.000056 -0.000008 4 H -0.000024 -0.000167 0.000038 5 C 0.002032 0.000050 -0.000010 6 C 0.006436 -0.000548 -0.001812 7 H 0.001282 -0.002062 -0.000984 8 H 0.000027 0.000417 -0.000103 9 C -0.013895 0.003869 0.011919 10 H 0.001430 -0.001655 -0.000066 11 C 0.000577 -0.000557 -0.000858 12 H -0.000081 -0.000146 -0.000052 13 H -0.000078 0.000010 -0.000049 14 H 0.000105 0.000079 -0.000045 15 C -0.000742 0.001301 -0.000418 16 H -0.000149 0.000039 0.000046 17 H 0.000138 -0.000447 0.000113 18 H 0.000200 0.000290 -0.000172 19 O 0.001082 -0.000624 -0.000164 20 O -0.000624 0.004116 0.007844 21 H -0.000164 0.007844 -0.012840 Mulliken charges and spin densities: 1 2 1 H 0.282361 -0.006785 2 C -1.288525 0.002462 3 H 0.267053 -0.000971 4 H 0.267001 0.000192 5 C 2.192550 0.013980 6 C -0.423983 -0.015530 7 H 0.292195 0.020570 8 H 0.393680 0.039992 9 C -0.579553 1.041961 10 H 0.418617 -0.103020 11 C -1.069213 -0.052480 12 H 0.244697 0.010306 13 H 0.266548 0.031161 14 H 0.301882 0.010918 15 C -1.547508 -0.001107 16 H 0.254306 -0.000818 17 H 0.287740 -0.000753 18 H 0.265023 0.000112 19 O -0.609253 -0.005404 20 O -0.420613 0.013489 21 H 0.204996 0.001728 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.472110 -0.005102 5 C 2.192550 0.013980 6 C 0.261892 0.045032 9 C -0.160936 0.938940 11 C -0.256086 -0.000095 15 C -0.740439 -0.002566 19 O -0.609253 -0.005404 20 O -0.215616 0.015216 APT charges: 1 1 H 0.001092 2 C -0.011600 3 H -0.000394 4 H 0.002518 5 C 0.480175 6 C 0.000471 7 H -0.024900 8 H -0.023610 9 C -0.016701 10 H 0.016855 11 C 0.066575 12 H -0.016226 13 H -0.025757 14 H -0.015465 15 C -0.029878 16 H -0.001254 17 H 0.011405 18 H -0.010286 19 O -0.338166 20 O -0.312387 21 H 0.247535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.008385 5 C 0.480175 6 C -0.048040 9 C 0.000154 11 C 0.009127 15 C -0.030012 19 O -0.338166 20 O -0.064852 Electronic spatial extent (au): = 1161.5653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7508 Y= -1.4493 Z= 0.7644 Tot= 2.3979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6517 YY= -51.4130 ZZ= -51.5203 XY= -4.4012 XZ= 1.1917 YZ= 0.2852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5433 YY= -0.2180 ZZ= -0.3253 XY= -4.4012 XZ= 1.1917 YZ= 0.2852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2872 YYY= 9.4516 ZZZ= -3.3364 XYY= -5.2098 XXY= 0.4148 XXZ= -1.6276 XZZ= 0.0398 YZZ= 3.0801 YYZ= 0.0617 XYZ= 2.4573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.2319 YYYY= -369.5552 ZZZZ= -245.6584 XXXY= 2.7759 XXXZ= -1.5131 YYYX= -8.5492 YYYZ= -8.9943 ZZZX= -1.1130 ZZZY= -0.3903 XXYY= -225.0242 XXZZ= -196.2194 YYZZ= -102.8088 XXYZ= 0.7929 YYXZ= 0.5131 ZZXY= -1.0207 N-N= 4.146749283762D+02 E-N=-1.731835134174D+03 KE= 3.844631435537D+02 Exact polarizability: 94.413 -2.431 84.115 0.570 0.795 78.602 Approx polarizability: 88.580 -1.513 92.109 -0.650 1.032 87.699 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00035 1.55065 0.55331 0.51724 2 C(13) -0.00022 -0.25088 -0.08952 -0.08369 3 H(1) 0.00006 0.25338 0.09041 0.08452 4 H(1) -0.00003 -0.15541 -0.05545 -0.05184 5 C(13) 0.00071 0.79548 0.28385 0.26534 6 C(13) -0.02601 -29.24454 -10.43518 -9.75493 7 H(1) 0.01920 85.82819 30.62563 28.62920 8 H(1) 0.02121 94.82482 33.83585 31.63016 9 C(13) 0.03231 36.31877 12.95944 12.11464 10 H(1) -0.01365 -61.03039 -21.77716 -20.35755 11 C(13) -0.02681 -30.13429 -10.75266 -10.05172 12 H(1) 0.01453 64.96349 23.18059 21.66949 13 H(1) 0.02651 118.47936 42.27638 39.52046 14 H(1) 0.00201 8.98419 3.20578 2.99680 15 C(13) -0.00096 -1.07386 -0.38318 -0.35820 16 H(1) -0.00002 -0.07541 -0.02691 -0.02515 17 H(1) 0.00010 0.43276 0.15442 0.14435 18 H(1) -0.00011 -0.48404 -0.17272 -0.16146 19 O(17) 0.00014 -0.08294 -0.02959 -0.02767 20 O(17) -0.00019 0.11655 0.04159 0.03888 21 H(1) -0.00066 -2.96621 -1.05842 -0.98942 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004488 -0.002665 -0.001823 2 Atom 0.005717 -0.004563 -0.001154 3 Atom 0.002117 0.000573 -0.002691 4 Atom 0.002896 -0.001593 -0.001302 5 Atom 0.011468 -0.005188 -0.006280 6 Atom 0.000430 0.003536 -0.003966 7 Atom -0.001081 -0.009615 0.010696 8 Atom -0.001299 -0.001063 0.002362 9 Atom -0.542942 1.031884 -0.488942 10 Atom -0.068538 0.004768 0.063770 11 Atom 0.009297 0.001781 -0.011078 12 Atom 0.005669 -0.008681 0.003012 13 Atom 0.008727 -0.002093 -0.006635 14 Atom 0.015965 -0.007227 -0.008738 15 Atom 0.002848 -0.000895 -0.001953 16 Atom 0.002523 -0.001516 -0.001007 17 Atom 0.003021 -0.002057 -0.000964 18 Atom 0.002498 -0.001187 -0.001312 19 Atom 0.009453 -0.005759 -0.003694 20 Atom 0.032959 -0.014980 -0.017979 21 Atom 0.006135 0.004693 -0.010828 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005846 -0.005526 0.003984 2 Atom -0.004209 0.001731 0.000267 3 Atom -0.003970 -0.000527 0.000101 4 Atom -0.001525 -0.001607 0.000446 5 Atom -0.002857 0.001784 -0.000396 6 Atom -0.006050 0.011677 -0.001133 7 Atom 0.001038 0.011173 0.002584 8 Atom -0.005607 0.007304 -0.010166 9 Atom 0.122698 0.023241 0.307643 10 Atom 0.010765 -0.027742 -0.006365 11 Atom 0.004505 -0.008205 0.001509 12 Atom -0.003497 -0.011845 0.002301 13 Atom 0.008546 -0.006525 -0.004190 14 Atom -0.003049 0.002845 0.000712 15 Atom -0.000769 0.001324 -0.000258 16 Atom -0.001166 0.002207 -0.000606 17 Atom 0.000641 0.002331 0.000300 18 Atom -0.000294 0.000651 -0.000058 19 Atom 0.000567 -0.000125 -0.001403 20 Atom 0.013656 0.010393 0.002147 21 Atom 0.012566 0.001067 -0.000637 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0064 -3.410 -1.217 -1.137 0.2077 0.8477 -0.4880 1 H(1) Bbb -0.0049 -2.604 -0.929 -0.869 0.6106 0.2774 0.7418 Bcc 0.0113 6.014 2.146 2.006 0.7642 -0.4521 -0.4600 Baa -0.0062 -0.833 -0.297 -0.278 0.3497 0.9216 -0.1684 2 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 -0.1085 0.2183 0.9698 Bcc 0.0075 1.006 0.359 0.336 0.9306 -0.3209 0.1763 Baa -0.0030 -1.582 -0.564 -0.528 0.4728 0.5099 0.7186 3 H(1) Bbb -0.0025 -1.308 -0.467 -0.436 -0.4257 -0.5819 0.6930 Bcc 0.0054 2.890 1.031 0.964 0.7715 -0.6336 -0.0580 Baa -0.0021 -1.105 -0.394 -0.369 0.3409 0.9231 0.1776 4 H(1) Bbb -0.0018 -0.975 -0.348 -0.325 0.2324 -0.2658 0.9356 Bcc 0.0039 2.080 0.742 0.694 0.9109 -0.2777 -0.3052 Baa -0.0065 -0.869 -0.310 -0.290 -0.0770 0.1336 0.9880 5 C(13) Bbb -0.0057 -0.759 -0.271 -0.253 0.1754 0.9773 -0.1185 Bcc 0.0121 1.627 0.581 0.543 0.9815 -0.1642 0.0986 Baa -0.0142 -1.904 -0.679 -0.635 -0.6580 -0.1778 0.7318 6 C(13) Bbb 0.0010 0.131 0.047 0.044 0.2740 0.8486 0.4525 Bcc 0.0132 1.773 0.633 0.591 0.7014 -0.4982 0.5097 Baa -0.0100 -5.326 -1.901 -1.777 0.1220 0.9746 -0.1877 7 H(1) Bbb -0.0077 -4.125 -1.472 -1.376 0.8500 -0.2002 -0.4873 Bcc 0.0177 9.451 3.372 3.153 0.5125 0.1001 0.8528 Baa -0.0097 -5.178 -1.847 -1.727 -0.1002 0.7302 0.6759 8 H(1) Bbb -0.0062 -3.298 -1.177 -1.100 0.8758 0.3871 -0.2883 Bcc 0.0159 8.475 3.024 2.827 0.4721 -0.5631 0.6783 Baa -0.5525 -74.145 -26.457 -24.732 0.9833 -0.1050 0.1488 9 C(13) Bbb -0.5487 -73.632 -26.274 -24.561 -0.1656 -0.1760 0.9704 Bcc 1.1012 147.776 52.730 49.293 0.0757 0.9788 0.1905 Baa -0.0752 -40.127 -14.318 -13.385 0.9750 -0.1162 0.1893 10 H(1) Bbb 0.0048 2.551 0.910 0.851 0.0886 0.9850 0.1480 Bcc 0.0704 37.576 13.408 12.534 -0.2037 -0.1275 0.9707 Baa -0.0145 -1.947 -0.695 -0.650 0.3510 -0.1821 0.9185 11 C(13) Bbb 0.0011 0.145 0.052 0.049 -0.2363 0.9319 0.2751 Bcc 0.0134 1.802 0.643 0.601 0.9061 0.3136 -0.2840 Baa -0.0095 -5.090 -1.816 -1.698 0.3101 0.9431 0.1198 12 H(1) Bbb -0.0074 -3.943 -1.407 -1.315 0.5986 -0.2916 0.7461 Bcc 0.0169 9.033 3.223 3.013 0.7386 -0.1597 -0.6550 Baa -0.0094 -4.998 -1.783 -1.667 0.1849 0.3184 0.9298 13 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 -0.5331 0.8273 -0.1772 Bcc 0.0161 8.574 3.059 2.860 0.8256 0.4629 -0.3227 Baa -0.0096 -5.124 -1.828 -1.709 -0.1520 -0.4574 0.8762 14 H(1) Bbb -0.0071 -3.762 -1.342 -1.255 0.0586 0.8808 0.4699 Bcc 0.0167 8.886 3.171 2.964 0.9866 -0.1228 0.1071 Baa -0.0023 -0.308 -0.110 -0.103 -0.2427 0.0449 0.9691 15 C(13) Bbb -0.0010 -0.141 -0.050 -0.047 0.1928 0.9812 0.0028 Bcc 0.0033 0.449 0.160 0.150 0.9508 -0.1875 0.2468 Baa -0.0021 -1.107 -0.395 -0.369 -0.3942 0.1591 0.9052 16 H(1) Bbb -0.0018 -0.975 -0.348 -0.325 0.2805 0.9587 -0.0463 Bcc 0.0039 2.082 0.743 0.695 0.8752 -0.2357 0.4225 Baa -0.0021 -1.141 -0.407 -0.381 -0.0851 0.9928 -0.0846 17 H(1) Bbb -0.0020 -1.087 -0.388 -0.363 -0.4224 0.0410 0.9055 Bcc 0.0042 2.228 0.795 0.743 0.9024 0.1128 0.4159 Baa -0.0014 -0.758 -0.270 -0.253 -0.1606 0.0418 0.9861 18 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 0.0839 0.9961 -0.0285 Bcc 0.0026 1.403 0.501 0.468 0.9834 -0.0782 0.1635 Baa -0.0065 0.469 0.167 0.156 -0.0283 0.8934 0.4484 19 O(17) Bbb -0.0030 0.217 0.077 0.072 0.0294 -0.4477 0.8937 Bcc 0.0095 -0.686 -0.245 -0.229 0.9992 0.0384 -0.0136 Baa -0.0202 1.460 0.521 0.487 -0.2545 0.2873 0.9234 20 O(17) Bbb -0.0184 1.331 0.475 0.444 -0.1778 0.9247 -0.3367 Bcc 0.0386 -2.790 -0.996 -0.931 0.9506 0.2498 0.1842 Baa -0.0112 -5.969 -2.130 -1.991 -0.2040 0.1998 0.9584 21 H(1) Bbb -0.0068 -3.637 -1.298 -1.213 -0.6552 0.6995 -0.2853 Bcc 0.0180 9.606 3.428 3.204 0.7274 0.6861 0.0118 --------------------------------------------------------------------------------- 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 --- -9.8339 -3.6089 -0.0011 0.0008 0.0010 4.5371 Low frequencies --- 43.6661 70.9252 134.3322 Diagonal vibrational polarizability: 6.8331335 61.8426085 16.1031960 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 -- 43.6603 70.8500 134.3317 Red. masses -- 2.7590 1.1112 2.1624 Frc consts -- 0.0031 0.0033 0.0230 IR Inten -- 1.8751 1.9838 1.7694 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.07 -0.02 0.02 0.04 -0.04 -0.15 -0.09 0.13 2 6 0.13 -0.01 -0.01 0.00 0.01 -0.02 -0.04 -0.03 0.01 3 1 0.22 -0.02 -0.02 -0.02 0.01 -0.03 0.10 -0.02 0.03 4 1 0.13 0.08 -0.01 0.01 0.01 0.00 -0.11 0.02 -0.13 5 6 0.03 -0.03 -0.01 0.00 0.00 -0.01 0.02 -0.03 0.02 6 6 0.02 -0.13 -0.04 0.00 0.00 -0.01 0.03 -0.01 0.04 7 1 -0.03 -0.22 0.03 -0.02 0.04 -0.04 0.08 -0.11 0.13 8 1 0.03 -0.19 -0.15 0.02 0.02 0.04 -0.05 -0.05 -0.08 9 6 0.03 -0.05 -0.02 -0.01 -0.07 -0.03 0.08 0.19 0.05 10 1 -0.02 -0.36 -0.08 -0.01 -0.04 -0.02 0.18 0.56 0.12 11 6 0.04 0.25 0.05 0.00 0.02 0.01 0.05 -0.01 -0.09 12 1 0.21 0.28 0.05 -0.05 0.52 -0.28 -0.17 0.13 -0.19 13 1 -0.17 0.32 0.06 0.12 0.09 0.60 0.24 -0.04 0.08 14 1 0.09 0.39 0.08 -0.06 -0.45 -0.20 0.04 -0.27 -0.23 15 6 0.00 0.03 0.02 -0.01 -0.01 0.00 0.07 -0.03 -0.02 16 1 0.03 0.03 0.03 0.00 -0.03 -0.02 0.03 0.03 0.04 17 1 -0.06 0.03 0.01 -0.02 -0.03 0.02 0.15 0.02 -0.09 18 1 0.02 0.07 0.05 -0.01 0.01 0.00 0.05 -0.13 -0.06 19 8 -0.03 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.02 0.02 20 8 -0.18 -0.04 0.00 0.02 0.01 0.03 -0.16 -0.04 -0.02 21 1 -0.21 -0.17 0.00 0.04 0.05 -0.01 -0.20 -0.19 0.03 4 5 6 A A A Frequencies -- 174.5754 179.0837 208.8105 Red. masses -- 2.6487 2.6528 1.0558 Frc consts -- 0.0476 0.0501 0.0271 IR Inten -- 1.6360 3.4476 0.2564 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.05 -0.11 0.05 -0.20 0.09 -0.24 -0.25 0.24 2 6 0.10 0.02 -0.04 0.10 -0.03 0.02 -0.01 0.01 -0.01 3 1 0.05 0.00 -0.08 0.30 -0.01 0.07 0.43 0.03 0.05 4 1 0.15 0.04 0.05 0.05 0.11 -0.05 -0.19 0.25 -0.32 5 6 0.01 -0.01 -0.03 -0.03 -0.02 -0.02 0.00 0.01 0.00 6 6 -0.02 -0.01 -0.11 -0.04 -0.14 -0.03 0.00 0.01 -0.01 7 1 -0.01 -0.12 -0.02 -0.05 -0.33 0.13 -0.01 0.02 -0.02 8 1 -0.07 -0.06 -0.24 -0.06 -0.24 -0.24 0.02 0.01 0.01 9 6 -0.06 0.14 -0.01 -0.03 0.09 0.03 -0.01 -0.04 -0.01 10 1 -0.16 0.29 -0.01 0.02 0.43 0.09 -0.02 -0.13 -0.03 11 6 0.00 -0.06 0.17 -0.04 0.02 0.00 -0.01 0.00 0.00 12 1 0.05 -0.07 0.18 -0.10 0.06 -0.03 0.02 0.00 0.00 13 1 0.20 -0.11 0.23 0.03 0.01 0.05 -0.04 0.01 0.00 14 1 -0.18 -0.18 0.26 -0.04 -0.06 -0.04 0.00 0.02 0.01 15 6 -0.13 -0.05 0.11 -0.03 0.15 -0.02 -0.01 -0.01 0.00 16 1 -0.34 0.02 0.16 0.07 0.15 0.01 -0.24 0.19 0.22 17 1 -0.13 0.01 0.04 -0.15 0.15 -0.05 0.21 0.16 -0.22 18 1 -0.07 -0.19 0.28 -0.03 0.26 -0.01 -0.01 -0.38 0.03 19 8 0.13 -0.01 -0.01 -0.14 -0.04 -0.05 0.02 0.01 0.01 20 8 -0.03 0.00 -0.09 0.18 -0.03 0.04 0.02 0.01 0.02 21 1 -0.02 -0.08 -0.16 0.14 0.09 0.28 0.03 0.03 -0.01 7 8 9 A A A Frequencies -- 248.2287 277.2626 327.3682 Red. masses -- 1.0839 3.3531 1.3131 Frc consts -- 0.0393 0.1519 0.0829 IR Inten -- 0.4094 0.9032 73.4326 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.20 -0.21 0.07 0.31 -0.15 0.02 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.03 0.14 -0.10 0.02 -0.01 -0.01 3 1 -0.37 -0.02 -0.04 -0.02 0.03 -0.29 0.01 -0.01 0.00 4 1 0.14 -0.22 0.25 0.05 0.24 -0.03 0.03 -0.02 0.00 5 6 0.00 0.00 -0.01 -0.01 0.00 0.07 0.01 -0.01 -0.01 6 6 0.01 -0.02 0.00 0.01 -0.13 0.14 0.00 0.00 -0.01 7 1 0.01 -0.03 0.01 0.01 -0.20 0.20 0.02 0.11 -0.09 8 1 0.01 -0.02 -0.01 0.09 -0.18 0.06 0.04 0.05 0.12 9 6 0.01 -0.01 0.00 0.02 -0.09 0.15 -0.04 -0.10 0.00 10 1 0.01 -0.01 0.00 0.14 0.17 0.21 0.03 0.72 0.13 11 6 0.01 0.00 -0.01 -0.06 0.03 -0.07 -0.05 0.02 0.01 12 1 0.01 0.01 -0.01 -0.20 0.07 -0.11 0.02 0.02 0.03 13 1 0.00 0.00 0.00 -0.21 0.07 -0.11 -0.19 0.07 -0.02 14 1 0.02 0.00 -0.01 0.13 0.08 -0.22 0.01 0.15 0.02 15 6 0.01 0.04 -0.02 -0.01 -0.09 0.08 0.02 0.03 -0.02 16 1 -0.23 0.30 0.27 -0.15 -0.05 0.10 0.05 0.07 0.03 17 1 0.24 0.26 -0.32 0.08 -0.07 0.06 0.01 0.06 -0.06 18 1 0.00 -0.38 0.01 0.00 -0.23 0.12 0.01 0.03 -0.04 19 8 -0.03 0.01 -0.01 -0.04 -0.03 0.02 0.05 0.00 0.01 20 8 0.00 -0.01 0.04 0.06 0.12 -0.21 -0.04 -0.03 0.04 21 1 -0.02 -0.03 0.12 0.02 0.06 -0.09 0.14 0.25 -0.48 10 11 12 A A A Frequencies -- 331.6230 352.0261 367.4660 Red. masses -- 2.5999 2.2001 1.3479 Frc consts -- 0.1685 0.1606 0.1072 IR Inten -- 1.7087 8.3601 64.3541 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.12 -0.10 0.17 -0.09 -0.06 -0.04 -0.05 0.07 2 6 0.20 -0.01 0.02 0.11 0.00 0.00 -0.01 -0.02 0.04 3 1 0.24 0.00 0.04 0.20 0.00 -0.01 -0.02 0.01 0.10 4 1 0.26 0.11 0.17 0.14 0.13 0.07 -0.02 -0.08 0.01 5 6 0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.03 0.02 -0.01 6 6 -0.03 0.09 0.03 0.03 0.12 0.02 0.00 -0.01 -0.04 7 1 0.08 0.14 -0.01 0.11 0.38 -0.18 -0.04 0.01 -0.04 8 1 -0.04 0.12 0.10 -0.03 0.28 0.33 0.05 0.01 0.00 9 6 -0.13 0.09 0.09 0.06 -0.04 -0.04 -0.05 -0.08 -0.03 10 1 -0.17 -0.32 0.03 0.11 0.36 0.03 -0.03 0.38 0.04 11 6 -0.20 0.01 -0.03 0.09 0.01 0.01 -0.05 0.01 0.01 12 1 -0.38 0.03 -0.08 0.18 -0.02 0.04 0.01 0.03 0.01 13 1 -0.16 -0.01 -0.06 0.05 0.02 0.01 -0.14 0.04 0.02 14 1 -0.11 -0.07 -0.16 0.06 0.06 0.08 -0.03 0.07 0.02 15 6 0.09 -0.07 -0.08 -0.07 -0.10 0.02 0.03 -0.01 0.00 16 1 0.09 -0.07 -0.08 -0.21 -0.13 -0.05 0.04 -0.03 -0.03 17 1 0.24 -0.07 -0.06 -0.02 -0.14 0.09 0.05 -0.03 0.02 18 1 0.03 -0.15 -0.19 -0.04 -0.19 0.11 0.02 -0.01 -0.02 19 8 0.03 -0.01 -0.01 -0.18 -0.01 -0.05 0.06 0.03 0.00 20 8 -0.01 -0.04 0.02 -0.01 -0.01 0.00 0.01 0.04 -0.04 21 1 -0.01 -0.05 0.00 -0.06 0.00 0.25 -0.25 -0.46 0.69 13 14 15 A A A Frequencies -- 370.6285 426.1509 532.4989 Red. masses -- 2.2601 2.6116 3.3623 Frc consts -- 0.1829 0.2794 0.5617 IR Inten -- 4.2545 0.4376 9.4805 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.18 0.10 -0.02 -0.28 0.04 -0.16 0.28 0.20 2 6 0.02 -0.05 0.15 -0.01 -0.11 0.03 -0.05 0.16 0.09 3 1 -0.03 0.05 0.31 -0.05 0.03 0.27 -0.13 0.16 0.08 4 1 0.07 -0.16 0.21 0.00 -0.31 0.00 -0.11 0.02 -0.05 5 6 -0.02 0.05 0.02 0.03 0.05 -0.15 0.13 0.16 0.01 6 6 -0.04 -0.08 -0.05 0.11 -0.02 0.03 0.06 0.02 -0.07 7 1 -0.15 -0.21 0.05 0.21 -0.10 0.09 -0.09 -0.17 0.07 8 1 -0.04 -0.16 -0.23 0.26 -0.07 -0.02 0.18 -0.10 -0.28 9 6 0.00 0.00 -0.07 0.04 -0.02 0.16 -0.04 -0.02 -0.02 10 1 -0.01 0.10 -0.06 0.06 -0.12 0.15 -0.11 0.04 -0.03 11 6 0.03 0.00 0.02 -0.02 0.01 -0.03 -0.06 0.00 0.00 12 1 0.12 -0.02 0.04 -0.21 0.04 -0.08 -0.07 0.02 -0.01 13 1 0.05 -0.01 0.05 -0.10 0.02 -0.09 -0.11 0.02 0.00 14 1 -0.04 0.00 0.09 0.15 0.01 -0.19 -0.04 0.02 -0.02 15 6 0.07 -0.13 -0.06 -0.15 -0.03 0.00 0.11 -0.03 0.13 16 1 0.00 -0.17 -0.13 -0.35 -0.09 -0.12 -0.17 -0.15 -0.08 17 1 0.30 -0.17 0.03 -0.28 -0.09 0.08 0.23 -0.16 0.34 18 1 0.01 -0.27 -0.18 -0.03 -0.03 0.25 0.16 -0.20 0.26 19 8 -0.07 0.07 0.03 0.03 0.12 -0.10 -0.08 -0.03 -0.16 20 8 0.00 0.14 -0.03 -0.02 0.04 0.05 -0.01 -0.18 0.03 21 1 0.09 0.33 -0.29 0.01 0.09 -0.04 0.06 0.03 -0.09 16 17 18 A A A Frequencies -- 566.0840 789.7058 867.4181 Red. masses -- 3.3166 3.4532 2.0304 Frc consts -- 0.6262 1.2688 0.9001 IR Inten -- 3.2968 1.8028 4.3901 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.01 -0.03 -0.09 0.16 0.18 0.08 -0.18 -0.16 2 6 0.00 0.16 0.11 -0.02 0.14 0.11 0.00 -0.08 -0.08 3 1 0.10 0.17 0.13 -0.08 0.20 0.21 0.06 -0.07 -0.05 4 1 0.08 0.33 0.29 -0.04 0.03 0.06 0.04 -0.02 0.01 5 6 -0.16 0.11 -0.01 0.02 -0.01 -0.01 -0.02 0.07 0.01 6 6 -0.08 0.00 0.10 0.21 -0.04 -0.21 0.06 0.21 -0.01 7 1 -0.19 -0.15 0.22 0.37 0.12 -0.34 -0.12 -0.33 0.42 8 1 0.05 -0.11 -0.10 0.24 0.08 0.04 0.17 -0.10 -0.63 9 6 0.06 -0.05 0.03 0.02 0.02 0.04 0.00 -0.05 0.00 10 1 0.18 0.07 0.07 -0.22 -0.02 -0.02 -0.02 0.06 0.01 11 6 0.10 -0.01 -0.01 -0.03 0.00 0.03 0.00 -0.03 0.01 12 1 0.16 -0.01 0.00 -0.27 0.03 -0.02 0.07 0.07 -0.05 13 1 0.07 0.01 0.01 -0.09 0.00 -0.09 -0.22 0.05 0.05 14 1 0.09 0.02 0.02 0.16 -0.01 -0.16 0.11 0.08 -0.04 15 6 -0.14 0.00 -0.17 -0.11 -0.01 -0.11 -0.01 0.01 0.00 16 1 -0.12 -0.06 -0.24 -0.04 0.02 -0.06 -0.01 0.00 -0.02 17 1 0.05 -0.05 -0.08 -0.14 0.04 -0.19 0.03 0.00 0.02 18 1 -0.22 -0.08 -0.34 -0.14 0.04 -0.18 -0.03 0.01 -0.04 19 8 0.13 -0.02 -0.04 -0.06 -0.11 0.19 -0.04 -0.06 0.10 20 8 0.01 -0.13 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.02 21 1 -0.01 -0.21 0.03 0.00 -0.01 -0.02 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 898.8804 929.2252 948.3462 Red. masses -- 2.0325 2.0711 1.4341 Frc consts -- 0.9676 1.0536 0.7599 IR Inten -- 4.5650 6.0037 0.9915 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.10 -0.08 -0.01 0.30 0.10 -0.12 0.40 0.21 2 6 -0.05 -0.02 0.07 -0.01 0.01 0.10 0.07 -0.08 0.03 3 1 0.12 -0.20 -0.24 0.04 -0.17 -0.22 -0.07 -0.30 -0.35 4 1 -0.02 0.37 0.19 -0.05 0.25 0.06 -0.09 -0.07 -0.28 5 6 -0.09 -0.10 0.05 0.06 -0.11 0.05 0.05 0.02 0.07 6 6 0.03 0.04 -0.13 0.11 0.04 0.08 -0.02 0.00 -0.01 7 1 0.02 -0.05 -0.05 0.16 -0.14 0.22 -0.08 0.02 -0.03 8 1 0.02 0.01 -0.19 0.07 -0.07 -0.16 -0.07 0.02 0.01 9 6 0.01 -0.02 0.07 0.02 0.02 -0.09 0.00 0.00 0.01 10 1 -0.17 0.01 0.04 0.15 0.00 -0.07 -0.07 0.00 0.00 11 6 0.06 -0.01 0.04 -0.12 -0.02 -0.03 0.02 0.00 0.01 12 1 -0.22 0.06 -0.04 0.27 0.01 0.01 -0.08 0.01 -0.01 13 1 -0.12 0.02 -0.11 -0.11 0.03 0.18 -0.01 0.00 -0.04 14 1 0.36 0.02 -0.22 -0.37 0.05 0.24 0.10 0.00 -0.07 15 6 0.00 -0.05 0.08 -0.05 -0.05 -0.08 -0.07 0.08 -0.05 16 1 0.36 0.03 0.24 -0.04 0.05 0.05 -0.24 -0.11 -0.33 17 1 0.09 0.06 -0.07 -0.32 0.03 -0.24 0.25 -0.08 0.23 18 1 -0.12 0.07 -0.22 0.02 0.08 0.07 -0.14 -0.19 -0.19 19 8 0.02 0.05 -0.12 0.00 0.01 -0.07 0.01 -0.02 -0.01 20 8 -0.01 0.03 0.03 -0.01 0.05 0.03 -0.01 0.03 0.02 21 1 -0.01 0.05 0.04 0.00 0.04 0.00 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 981.7609 997.8772 1020.6558 Red. masses -- 1.5260 1.4060 7.1813 Frc consts -- 0.8666 0.8249 4.4077 IR Inten -- 0.2141 0.2989 3.1548 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.11 -0.15 0.01 0.04 0.00 -0.10 0.27 0.20 2 6 -0.04 -0.05 -0.03 -0.01 0.00 0.02 0.07 -0.06 0.05 3 1 0.07 -0.10 -0.10 0.03 -0.03 -0.03 -0.08 -0.20 -0.20 4 1 0.01 0.12 0.08 0.00 0.07 0.04 -0.06 -0.13 -0.21 5 6 -0.08 0.05 0.02 0.04 -0.01 0.00 0.05 -0.07 0.06 6 6 0.10 -0.04 0.00 -0.02 0.04 0.02 -0.01 0.04 0.02 7 1 0.13 0.02 -0.05 -0.18 -0.05 0.09 -0.08 -0.06 0.10 8 1 0.42 -0.04 0.09 0.00 -0.02 -0.11 -0.14 0.00 -0.09 9 6 0.02 -0.01 -0.04 -0.02 -0.09 -0.02 0.00 -0.03 -0.02 10 1 0.12 0.01 -0.02 -0.11 0.07 -0.02 -0.06 0.02 -0.02 11 6 -0.07 0.08 -0.02 0.03 0.12 0.04 0.01 0.03 0.02 12 1 -0.07 -0.16 0.11 -0.46 -0.21 0.14 -0.17 -0.04 0.03 13 1 0.36 -0.07 -0.04 0.52 -0.12 -0.29 0.09 -0.03 -0.09 14 1 -0.39 -0.15 0.15 -0.04 -0.25 -0.10 0.04 -0.06 -0.06 15 6 -0.03 0.04 0.07 0.03 -0.02 -0.05 -0.05 -0.06 -0.02 16 1 0.13 -0.06 -0.02 -0.12 0.04 0.00 0.16 0.05 0.15 17 1 0.33 -0.01 0.19 -0.24 0.00 -0.12 -0.14 0.06 -0.21 18 1 -0.18 -0.08 -0.26 0.14 0.05 0.21 -0.08 0.09 -0.11 19 8 0.00 0.02 0.01 0.00 -0.03 0.00 -0.08 0.44 0.16 20 8 0.00 -0.02 -0.01 0.00 0.03 0.01 0.06 -0.33 -0.21 21 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.10 0.19 0.04 25 26 27 A A A Frequencies -- 1032.4846 1109.5086 1142.9694 Red. masses -- 1.4023 2.3118 1.4065 Frc consts -- 0.8808 1.6767 1.0826 IR Inten -- 0.4817 1.6746 3.6341 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.08 -0.24 0.01 -0.22 -0.07 0.02 0.02 -0.03 2 6 -0.09 -0.06 0.03 -0.01 0.03 -0.06 0.01 -0.04 -0.01 3 1 0.19 -0.19 -0.20 -0.01 0.15 0.16 0.03 -0.10 -0.10 4 1 0.00 0.42 0.29 0.05 -0.13 0.03 -0.01 -0.02 -0.05 5 6 -0.02 0.01 0.00 0.01 -0.01 0.06 0.04 0.11 0.04 6 6 0.02 -0.05 -0.02 0.05 -0.02 0.07 0.01 -0.04 0.04 7 1 -0.06 0.07 -0.11 -0.15 0.02 0.02 -0.53 0.11 -0.09 8 1 0.01 0.01 0.09 -0.31 0.01 0.01 0.57 -0.04 0.22 9 6 0.01 0.03 -0.01 0.18 0.02 -0.16 -0.02 0.07 -0.04 10 1 -0.07 0.01 -0.04 0.14 0.04 -0.18 -0.23 0.04 -0.09 11 6 -0.01 -0.03 0.02 -0.11 -0.03 0.16 0.02 -0.03 0.01 12 1 -0.02 0.06 -0.03 -0.58 0.10 0.01 -0.02 0.07 -0.04 13 1 -0.15 0.02 0.02 -0.35 0.00 -0.15 -0.10 0.02 0.00 14 1 0.09 0.05 -0.04 0.19 -0.03 -0.13 0.13 0.05 -0.05 15 6 0.07 0.06 -0.05 -0.04 0.02 0.00 -0.03 -0.08 -0.02 16 1 -0.37 -0.02 -0.23 0.00 -0.03 -0.05 0.12 0.07 0.18 17 1 -0.08 -0.09 0.16 0.08 0.00 0.04 -0.18 0.06 -0.24 18 1 0.24 -0.09 0.35 -0.10 -0.03 -0.13 -0.03 0.13 -0.04 19 8 0.00 0.03 0.05 0.01 0.01 -0.04 -0.01 -0.02 -0.01 20 8 0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 28 29 30 A A A Frequencies -- 1160.5837 1227.9788 1260.9684 Red. masses -- 1.8343 2.2613 2.0134 Frc consts -- 1.4557 2.0091 1.8862 IR Inten -- 2.6735 21.5815 29.2410 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.11 0.02 0.09 -0.34 -0.22 -0.14 -0.13 0.16 2 6 0.01 -0.03 0.03 -0.08 0.02 -0.08 0.06 0.06 -0.05 3 1 -0.01 -0.11 -0.12 0.17 0.16 0.18 -0.17 0.16 0.14 4 1 -0.04 0.05 -0.07 0.11 -0.01 0.27 0.06 -0.27 -0.08 5 6 0.01 0.06 -0.02 0.20 -0.06 0.17 -0.15 -0.15 0.14 6 6 -0.09 0.02 -0.14 0.03 0.01 -0.06 0.01 0.04 -0.05 7 1 -0.35 0.07 -0.17 -0.47 0.02 -0.07 -0.20 -0.02 -0.02 8 1 0.03 0.05 -0.01 -0.24 0.07 0.01 0.64 -0.04 0.00 9 6 0.15 -0.02 0.09 -0.02 -0.01 0.10 -0.01 0.02 0.01 10 1 0.75 -0.12 0.21 -0.10 -0.01 0.09 0.12 -0.02 0.03 11 6 -0.09 0.00 0.02 0.00 0.01 -0.07 0.00 -0.01 0.00 12 1 -0.04 -0.03 0.05 0.18 -0.07 0.02 0.01 0.02 -0.01 13 1 -0.01 -0.01 0.07 0.12 0.01 0.11 0.01 0.00 0.01 14 1 -0.19 0.00 0.11 -0.15 0.02 0.08 0.02 0.02 -0.01 15 6 0.02 -0.04 -0.01 -0.07 0.02 -0.02 0.06 0.05 -0.05 16 1 0.04 0.04 0.09 -0.09 -0.07 -0.16 -0.23 0.02 -0.13 17 1 -0.11 0.02 -0.11 -0.02 0.03 -0.04 -0.13 -0.11 0.16 18 1 0.06 0.07 0.06 -0.18 -0.06 -0.25 0.15 -0.14 0.20 19 8 -0.01 -0.01 0.01 -0.01 0.02 -0.04 0.02 0.03 -0.03 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 0.08 0.07 31 32 33 A A A Frequencies -- 1308.1467 1324.6355 1405.4491 Red. masses -- 2.3126 1.5506 1.2602 Frc consts -- 2.3316 1.6031 1.4667 IR Inten -- 10.6044 1.8120 2.7132 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.12 0.01 0.09 -0.17 -0.13 -0.12 0.19 0.09 2 6 0.04 -0.03 -0.03 -0.03 0.00 -0.01 0.01 -0.05 -0.04 3 1 -0.08 -0.09 -0.13 0.10 -0.06 -0.10 -0.08 0.12 0.23 4 1 -0.01 -0.20 -0.17 0.00 -0.11 0.01 0.05 0.23 0.10 5 6 -0.15 0.17 0.17 0.07 0.07 0.12 -0.01 0.02 0.02 6 6 0.10 -0.04 -0.04 -0.07 -0.01 -0.03 0.06 -0.01 0.00 7 1 0.22 0.02 -0.08 0.63 -0.06 0.04 -0.13 -0.03 0.01 8 1 -0.57 0.07 -0.05 0.17 -0.02 0.04 -0.15 0.04 0.04 9 6 0.05 -0.03 0.05 -0.11 0.01 -0.05 -0.04 0.00 0.00 10 1 -0.34 0.03 -0.02 0.53 -0.06 0.07 0.16 -0.02 0.03 11 6 -0.02 0.01 -0.05 0.02 -0.01 0.05 -0.07 -0.01 0.03 12 1 0.05 -0.08 0.02 0.02 0.09 -0.02 0.33 0.19 -0.04 13 1 0.02 0.02 0.10 0.04 -0.05 -0.15 0.34 -0.16 -0.18 14 1 -0.16 -0.01 0.08 0.21 -0.03 -0.13 0.26 0.10 -0.20 15 6 0.05 -0.06 -0.05 -0.01 -0.02 -0.02 -0.04 0.00 -0.05 16 1 -0.17 0.14 0.17 -0.10 0.01 0.00 0.19 0.13 0.18 17 1 -0.25 -0.03 -0.10 -0.11 0.03 -0.11 0.18 -0.13 0.17 18 1 0.12 0.18 0.11 -0.03 0.08 -0.07 0.09 0.01 0.23 19 8 0.02 0.00 -0.04 0.00 0.00 -0.02 -0.01 0.01 -0.01 20 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 21 1 0.00 -0.01 0.02 0.00 0.06 0.03 0.01 -0.21 -0.13 34 35 36 A A A Frequencies -- 1408.7574 1415.8365 1423.9419 Red. masses -- 1.2669 1.1935 1.2596 Frc consts -- 1.4814 1.4096 1.5048 IR Inten -- 41.4256 48.3097 8.0524 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.19 0.04 -0.03 0.12 0.03 -0.16 0.29 0.12 2 6 -0.01 -0.05 -0.04 0.01 -0.03 -0.01 0.02 -0.08 -0.06 3 1 0.04 0.11 0.21 -0.06 0.05 0.11 -0.15 0.18 0.36 4 1 0.06 0.16 0.13 0.00 0.13 0.00 0.06 0.40 0.12 5 6 0.03 0.02 0.04 -0.02 0.01 -0.03 -0.01 0.01 0.02 6 6 -0.04 0.00 -0.01 0.04 -0.01 0.01 0.01 0.00 -0.01 7 1 0.16 -0.01 0.00 -0.13 -0.02 0.02 0.04 -0.05 0.03 8 1 0.07 -0.01 0.01 -0.11 0.03 0.04 0.01 0.03 0.06 9 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 -0.01 10 1 -0.04 -0.01 -0.01 0.05 -0.01 0.01 0.14 -0.02 0.02 11 6 0.05 0.01 -0.02 -0.04 0.00 0.02 0.06 0.01 -0.01 12 1 -0.22 -0.13 0.03 0.18 0.10 -0.02 -0.19 -0.09 0.02 13 1 -0.24 0.11 0.11 0.18 -0.09 -0.09 -0.23 0.09 0.04 14 1 -0.17 -0.08 0.12 0.13 0.06 -0.10 -0.12 -0.11 0.09 15 6 -0.06 0.00 -0.07 0.05 0.00 0.05 0.05 -0.01 0.04 16 1 0.24 0.14 0.19 -0.20 -0.10 -0.14 -0.25 -0.07 -0.11 17 1 0.23 -0.13 0.17 -0.15 0.11 -0.15 -0.19 0.09 -0.14 18 1 0.10 0.03 0.29 -0.07 0.02 -0.21 -0.08 0.05 -0.24 19 8 0.02 -0.02 -0.01 0.04 -0.03 0.00 -0.01 0.02 0.00 20 8 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 0.02 0.00 0.01 21 1 -0.01 0.46 0.29 -0.02 0.66 0.41 0.01 -0.29 -0.18 37 38 39 A A A Frequencies -- 1434.2758 1464.6244 1479.9648 Red. masses -- 1.7915 1.0687 1.0636 Frc consts -- 2.1713 1.3507 1.3726 IR Inten -- 6.0369 3.0554 8.9884 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.17 0.02 0.03 -0.14 -0.01 -0.02 -0.04 0.02 2 6 -0.01 -0.03 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 3 1 0.10 0.08 0.17 -0.16 -0.03 -0.06 -0.05 -0.01 -0.02 4 1 0.06 0.07 0.12 -0.04 0.08 -0.07 0.01 0.02 0.01 5 6 0.04 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.16 0.02 -0.02 0.00 0.01 -0.07 -0.01 0.00 -0.01 7 1 0.43 -0.05 0.06 -0.03 -0.51 0.40 0.00 -0.02 0.02 8 1 0.32 -0.04 0.03 -0.03 0.28 0.57 0.03 0.01 0.04 9 6 0.17 -0.02 0.02 0.01 0.00 -0.01 0.03 0.01 0.01 10 1 -0.54 0.07 -0.12 -0.06 0.01 -0.02 -0.07 0.02 -0.01 11 6 -0.10 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.05 0.02 12 1 0.17 0.09 -0.02 -0.05 0.09 -0.07 0.46 -0.24 0.24 13 1 0.27 -0.10 0.04 -0.01 -0.01 -0.07 -0.32 0.09 -0.17 14 1 0.09 0.19 -0.05 -0.07 0.02 0.09 0.00 -0.60 -0.37 15 6 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 16 1 -0.11 -0.05 -0.07 0.14 -0.08 -0.08 0.06 -0.05 -0.06 17 1 -0.06 0.05 -0.09 0.01 0.05 -0.07 0.00 0.04 -0.05 18 1 -0.03 0.04 -0.08 0.03 -0.09 0.11 0.01 -0.05 0.05 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.07 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1484.7680 1490.7974 1493.9802 Red. masses -- 1.0528 1.0483 1.0491 Frc consts -- 1.3674 1.3728 1.3796 IR Inten -- 0.0689 5.1225 3.1903 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.31 -0.12 0.13 0.14 -0.14 0.27 0.15 -0.28 2 6 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.02 3 1 0.42 0.05 0.10 0.13 0.05 0.10 0.01 0.10 0.22 4 1 -0.01 -0.28 -0.03 -0.07 -0.07 -0.13 -0.19 0.06 -0.34 5 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 6 6 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 7 1 -0.07 -0.12 0.10 -0.03 -0.14 0.12 0.04 0.07 -0.06 8 1 0.00 0.07 0.14 -0.01 0.08 0.16 0.00 -0.04 -0.08 9 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.01 10 1 -0.03 0.01 0.00 0.07 -0.01 -0.02 -0.02 0.01 0.00 11 6 0.02 0.00 0.02 -0.03 0.02 -0.02 0.00 0.00 0.00 12 1 0.08 0.20 -0.10 -0.05 -0.45 0.25 0.01 0.08 -0.05 13 1 -0.10 -0.02 -0.30 0.07 0.07 0.52 -0.01 -0.02 -0.09 14 1 -0.17 -0.16 0.08 0.31 0.13 -0.25 -0.06 -0.02 0.05 15 6 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.01 16 1 -0.25 0.22 0.23 -0.08 0.12 0.13 0.34 -0.04 -0.03 17 1 -0.02 -0.17 0.24 -0.07 -0.10 0.14 -0.40 -0.04 0.04 18 1 -0.06 0.16 -0.21 -0.04 0.00 -0.12 -0.02 -0.53 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1501.1721 1518.2642 2981.5443 Red. masses -- 1.0716 1.0576 1.0586 Frc consts -- 1.4227 1.4363 5.5443 IR Inten -- 2.2119 7.4007 12.1833 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.32 0.10 -0.29 -0.13 0.29 0.00 0.00 0.00 2 6 -0.03 0.00 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 3 1 0.50 -0.01 0.00 -0.01 -0.12 -0.23 0.00 -0.01 0.01 4 1 0.15 -0.36 0.25 0.20 -0.02 0.37 0.00 0.00 0.00 5 6 -0.05 0.02 0.01 0.02 0.03 -0.03 0.00 0.00 0.00 6 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.04 7 1 -0.03 -0.03 0.02 0.03 -0.03 0.03 0.00 -0.21 -0.22 8 1 -0.06 0.03 0.04 -0.03 0.02 0.04 0.10 0.63 -0.27 9 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 12 1 -0.04 -0.05 0.02 -0.01 -0.01 0.01 -0.02 0.12 0.19 13 1 0.01 0.01 0.07 0.01 0.00 0.02 -0.17 -0.56 0.10 14 1 0.04 0.03 -0.01 0.01 0.01 -0.01 -0.09 0.07 -0.10 15 6 -0.01 0.01 0.02 0.03 0.02 -0.01 0.00 0.00 0.00 16 1 0.23 -0.24 -0.26 0.13 0.16 0.20 0.00 -0.01 0.01 17 1 -0.01 0.19 -0.27 -0.42 -0.19 0.25 0.00 0.01 0.00 18 1 0.08 -0.16 0.22 -0.10 -0.38 -0.23 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.04 -0.02 0.00 0.03 0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2985.0803 3010.5234 3040.0461 Red. masses -- 1.0583 1.0916 1.0853 Frc consts -- 5.5563 5.8293 5.9096 IR Inten -- 46.5945 19.4282 23.2647 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.03 0.00 -0.07 -0.05 0.00 0.00 0.00 7 1 0.00 -0.15 -0.15 -0.02 0.59 0.72 0.00 -0.01 0.00 8 1 0.09 0.56 -0.24 0.05 0.31 -0.16 0.00 -0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 11 6 -0.03 -0.04 0.02 0.00 0.00 0.00 0.01 -0.07 -0.05 12 1 0.02 -0.13 -0.19 -0.01 0.01 0.02 -0.10 0.44 0.78 13 1 0.20 0.66 -0.12 -0.01 -0.03 0.01 0.11 0.32 -0.08 14 1 0.10 -0.08 0.12 -0.01 0.01 -0.01 -0.14 0.07 -0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3055.2213 3060.4143 3123.2837 Red. masses -- 1.0355 1.0352 1.0956 Frc consts -- 5.6951 5.7125 6.2971 IR Inten -- 17.0128 15.9295 20.1699 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.00 -0.13 -0.38 0.00 -0.36 0.00 0.00 0.00 2 6 0.00 0.01 0.01 -0.01 0.04 0.03 0.00 0.00 0.00 3 1 0.00 -0.18 0.11 -0.01 -0.47 0.29 0.00 0.00 0.00 4 1 0.18 0.02 -0.09 0.48 0.05 -0.24 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.07 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.14 0.22 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.11 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.59 -0.37 0.64 15 6 0.03 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.08 0.49 -0.37 -0.03 -0.17 0.13 0.00 0.00 0.00 17 1 0.04 -0.39 -0.25 -0.01 0.15 0.09 0.00 0.00 0.00 18 1 -0.49 0.02 0.23 0.18 -0.01 -0.08 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3130.1488 3140.1359 3141.7578 Red. masses -- 1.1021 1.1022 1.1028 Frc consts -- 6.3621 6.4034 6.4136 IR Inten -- 11.3509 21.9022 19.9410 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.21 -0.02 -0.19 0.55 0.01 0.54 2 6 0.01 0.01 -0.01 -0.02 -0.06 0.07 -0.09 0.00 -0.03 3 1 0.00 -0.15 0.09 0.01 0.66 -0.39 -0.02 -0.12 0.07 4 1 -0.17 -0.01 0.08 0.46 0.03 -0.22 0.53 0.05 -0.28 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 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 -0.05 -0.06 0.05 -0.01 -0.01 0.01 0.00 -0.01 0.00 16 1 0.08 0.56 -0.42 0.02 0.14 -0.11 0.01 0.07 -0.05 17 1 -0.03 0.17 0.13 -0.01 0.04 0.03 -0.01 0.11 0.07 18 1 0.57 -0.04 -0.25 0.14 -0.01 -0.06 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3146.5053 3198.4664 3779.6638 Red. masses -- 1.1024 1.0886 1.0683 Frc consts -- 6.4306 6.5616 8.9919 IR Inten -- 16.3395 9.0302 28.7662 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.00 -0.07 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 -0.07 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.20 -0.13 0.96 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.06 -0.04 0.06 0.00 0.00 0.00 15 6 0.04 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.13 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 0.69 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.46 0.01 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.96 0.17 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 667.455051296.183781524.17769 X 0.99932 -0.03591 0.00807 Y 0.03565 0.99889 0.03065 Z -0.00916 -0.03034 0.99950 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12977 0.06682 0.05683 Rotational constants (GHZ): 2.70391 1.39235 1.18408 Zero-point vibrational energy 478066.1 (Joules/Mol) 114.26055 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.82 101.94 193.27 251.17 257.66 (Kelvin) 300.43 357.15 398.92 471.01 477.13 506.49 528.70 533.25 613.14 766.15 814.47 1136.21 1248.02 1293.29 1336.95 1364.46 1412.53 1435.72 1468.49 1485.51 1596.33 1644.48 1669.82 1766.79 1814.25 1882.13 1905.85 2022.13 2026.89 2037.07 2048.73 2063.60 2107.27 2129.34 2136.25 2144.92 2149.50 2159.85 2184.44 4289.77 4294.86 4331.47 4373.94 4395.78 4403.25 4493.70 4503.58 4517.95 4520.28 4527.11 4601.87 5438.09 Zero-point correction= 0.182086 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.145585 Sum of electronic and zero-point Energies= -386.614352 Sum of electronic and thermal Energies= -386.603434 Sum of electronic and thermal Enthalpies= -386.602490 Sum of electronic and thermal Free Energies= -386.650852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 38.969 101.787 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.668 Vibrational 119.334 33.007 31.552 Vibration 1 0.595 1.980 5.086 Vibration 2 0.598 1.968 4.130 Vibration 3 0.613 1.919 2.883 Vibration 4 0.627 1.874 2.386 Vibration 5 0.629 1.868 2.338 Vibration 6 0.642 1.827 2.054 Vibration 7 0.662 1.766 1.743 Vibration 8 0.678 1.716 1.551 Vibration 9 0.711 1.621 1.273 Vibration 10 0.714 1.612 1.252 Vibration 11 0.729 1.571 1.157 Vibration 12 0.740 1.539 1.090 Vibration 13 0.743 1.533 1.077 Vibration 14 0.788 1.413 0.871 Vibration 15 0.887 1.178 0.582 Vibration 16 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.108520D-66 -66.964492 -154.191440 Total V=0 0.615138D+17 16.788972 38.658037 Vib (Bot) 0.265049D-80 -80.576674 -185.534648 Vib (Bot) 1 0.473753D+01 0.675552 1.555516 Vib (Bot) 2 0.291064D+01 0.463989 1.068374 Vib (Bot) 3 0.151595D+01 0.180686 0.416045 Vib (Bot) 4 0.115263D+01 0.061691 0.142049 Vib (Bot) 5 0.112190D+01 0.049955 0.115025 Vib (Bot) 6 0.951632D+00 -0.021531 -0.049577 Vib (Bot) 7 0.786916D+00 -0.104072 -0.239634 Vib (Bot) 8 0.694426D+00 -0.158374 -0.364670 Vib (Bot) 9 0.571674D+00 -0.242852 -0.559187 Vib (Bot) 10 0.562867D+00 -0.249594 -0.574713 Vib (Bot) 11 0.523417D+00 -0.281152 -0.647376 Vib (Bot) 12 0.496300D+00 -0.304256 -0.700575 Vib (Bot) 13 0.491006D+00 -0.308913 -0.711298 Vib (Bot) 14 0.410091D+00 -0.387120 -0.891376 Vib (Bot) 15 0.299637D+00 -0.523404 -1.205183 Vib (Bot) 16 0.272928D+00 -0.563952 -1.298547 Vib (V=0) 0.150242D+04 3.176790 7.314830 Vib (V=0) 1 0.526384D+01 0.721303 1.660861 Vib (V=0) 2 0.345328D+01 0.538231 1.239324 Vib (V=0) 3 0.209628D+01 0.321450 0.740165 Vib (V=0) 4 0.175641D+01 0.244626 0.563272 Vib (V=0) 5 0.172828D+01 0.237613 0.547124 Vib (V=0) 6 0.157499D+01 0.197278 0.454249 Vib (V=0) 7 0.143233D+01 0.156043 0.359301 Vib (V=0) 8 0.135570D+01 0.132165 0.304320 Vib (V=0) 9 0.125948D+01 0.100191 0.230699 Vib (V=0) 10 0.125287D+01 0.097907 0.225440 Vib (V=0) 11 0.122385D+01 0.087730 0.202005 Vib (V=0) 12 0.120450D+01 0.080805 0.186060 Vib (V=0) 13 0.120078D+01 0.079462 0.182968 Vib (V=0) 14 0.114666D+01 0.059436 0.136857 Vib (V=0) 15 0.108291D+01 0.034592 0.079651 Vib (V=0) 16 0.106964D+01 0.029238 0.067322 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.411063D+06 5.613909 12.926502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000485 0.000000092 -0.000003251 2 6 0.000001427 0.000000730 0.000005888 3 1 -0.000000769 -0.000001723 0.000000609 4 1 0.000002236 -0.000000022 -0.000003516 5 6 0.000002652 0.000004572 -0.000016545 6 6 -0.000006114 0.000000962 0.000005845 7 1 -0.000003093 -0.000000994 0.000002781 8 1 0.000003767 -0.000005399 -0.000001246 9 6 0.000003795 0.000005565 -0.000002059 10 1 -0.000001196 -0.000001357 -0.000001742 11 6 0.000003186 0.000002042 -0.000001146 12 1 -0.000000887 0.000002749 0.000002894 13 1 -0.000001852 -0.000002040 0.000003549 14 1 -0.000001034 -0.000001051 -0.000002603 15 6 -0.000002432 -0.000000356 0.000003930 16 1 -0.000001278 -0.000001451 -0.000001141 17 1 -0.000000117 0.000003562 0.000000940 18 1 0.000002807 0.000000618 -0.000002421 19 8 -0.000000931 -0.000004005 0.000008175 20 8 0.000009959 -0.000006030 0.000002450 21 1 -0.000009642 0.000003534 -0.000001389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016545 RMS 0.000004006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010369 RMS 0.000002436 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00025 0.00087 0.00187 0.00283 0.00479 Eigenvalues --- 0.00601 0.01210 0.02149 0.03832 0.04057 Eigenvalues --- 0.04307 0.04400 0.04494 0.04560 0.04627 Eigenvalues --- 0.05564 0.05708 0.06693 0.07211 0.08085 Eigenvalues --- 0.11007 0.11343 0.11944 0.12208 0.12558 Eigenvalues --- 0.12807 0.13020 0.13814 0.14176 0.14452 Eigenvalues --- 0.15014 0.16965 0.17915 0.18704 0.19176 Eigenvalues --- 0.21509 0.26615 0.28057 0.28966 0.30725 Eigenvalues --- 0.31305 0.31574 0.31784 0.32393 0.33671 Eigenvalues --- 0.34018 0.34163 0.34276 0.34314 0.34376 Eigenvalues --- 0.34764 0.34902 0.34931 0.35418 0.36297 Eigenvalues --- 0.44415 0.51274 Angle between quadratic step and forces= 68.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00196920 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 3 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 2.05819 0.00000 0.00000 0.00001 0.00001 2.05820 R2 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R3 2.05841 0.00000 0.00000 0.00001 0.00001 2.05842 R4 2.87815 0.00000 0.00000 0.00000 0.00000 2.87815 R5 2.90123 0.00001 0.00000 0.00005 0.00005 2.90129 R6 2.87678 0.00000 0.00000 0.00002 0.00002 2.87680 R7 2.71541 -0.00001 0.00000 -0.00006 -0.00006 2.71535 R8 2.07333 0.00000 0.00000 -0.00003 -0.00003 2.07330 R9 2.07707 0.00000 0.00000 0.00004 0.00004 2.07712 R10 2.80732 0.00000 0.00000 -0.00001 -0.00001 2.80731 R11 2.04412 0.00000 0.00000 -0.00001 -0.00001 2.04411 R12 2.80372 0.00000 0.00000 0.00001 0.00001 2.80373 R13 2.06881 0.00000 0.00000 0.00006 0.00006 2.06887 R14 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07592 R15 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05752 R16 2.06118 0.00000 0.00000 0.00000 0.00000 2.06119 R17 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R18 2.05886 0.00000 0.00000 0.00001 0.00001 2.05887 R19 2.68648 0.00000 0.00000 -0.00002 -0.00002 2.68647 R20 1.82342 0.00001 0.00000 0.00003 0.00003 1.82345 A1 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A2 1.89552 0.00000 0.00000 -0.00004 -0.00004 1.89548 A3 1.94245 0.00000 0.00000 0.00003 0.00003 1.94249 A4 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A5 1.91221 0.00000 0.00000 0.00001 0.00001 1.91221 A6 1.92351 0.00000 0.00000 0.00000 0.00000 1.92351 A7 1.94627 0.00000 0.00000 0.00002 0.00002 1.94629 A8 1.93884 0.00000 0.00000 -0.00001 -0.00001 1.93882 A9 1.78682 0.00000 0.00000 0.00003 0.00003 1.78684 A10 1.93133 0.00000 0.00000 -0.00006 -0.00006 1.93127 A11 1.93400 0.00000 0.00000 0.00003 0.00003 1.93404 A12 1.92217 0.00000 0.00000 -0.00001 -0.00001 1.92217 A13 1.90187 0.00000 0.00000 0.00009 0.00009 1.90196 A14 1.87794 0.00000 0.00000 -0.00010 -0.00010 1.87784 A15 2.01099 0.00000 0.00000 0.00001 0.00001 2.01100 A16 1.82543 0.00000 0.00000 0.00002 0.00002 1.82545 A17 1.91270 0.00000 0.00000 -0.00005 -0.00005 1.91266 A18 1.92548 0.00000 0.00000 0.00003 0.00003 1.92551 A19 2.08435 0.00000 0.00000 0.00004 0.00004 2.08440 A20 2.09837 0.00000 0.00000 -0.00009 -0.00009 2.09829 A21 2.09237 0.00000 0.00000 0.00002 0.00002 2.09239 A22 1.94532 0.00000 0.00000 -0.00001 -0.00001 1.94531 A23 1.94532 0.00000 0.00000 0.00003 0.00003 1.94535 A24 1.95690 0.00000 0.00000 0.00000 0.00000 1.95691 A25 1.84919 0.00000 0.00000 -0.00009 -0.00009 1.84910 A26 1.88859 0.00000 0.00000 -0.00004 -0.00004 1.88855 A27 1.87352 0.00000 0.00000 0.00010 0.00010 1.87363 A28 1.92401 0.00000 0.00000 -0.00001 -0.00001 1.92400 A29 1.92680 0.00000 0.00000 -0.00002 -0.00002 1.92678 A30 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A31 1.89393 0.00000 0.00000 0.00002 0.00002 1.89395 A32 1.89575 0.00000 0.00000 0.00001 0.00001 1.89576 A33 1.89661 0.00000 0.00000 0.00000 0.00000 1.89661 A34 1.91804 0.00000 0.00000 -0.00002 -0.00002 1.91803 A35 1.76949 0.00000 0.00000 -0.00002 -0.00002 1.76947 D1 0.94016 0.00000 0.00000 0.00005 0.00005 0.94021 D2 3.10341 0.00000 0.00000 -0.00001 -0.00001 3.10340 D3 -1.12840 0.00000 0.00000 -0.00001 -0.00001 -1.12841 D4 -1.15609 0.00000 0.00000 0.00003 0.00003 -1.15605 D5 1.00716 0.00000 0.00000 -0.00003 -0.00003 1.00713 D6 3.05854 0.00000 0.00000 -0.00003 -0.00003 3.05851 D7 3.04424 0.00000 0.00000 0.00002 0.00002 3.04426 D8 -1.07569 0.00000 0.00000 -0.00005 -0.00005 -1.07574 D9 0.97568 0.00000 0.00000 -0.00005 -0.00005 0.97564 D10 2.90840 0.00000 0.00000 -0.00056 -0.00056 2.90784 D11 0.93865 0.00000 0.00000 -0.00058 -0.00058 0.93807 D12 -1.21708 0.00000 0.00000 -0.00054 -0.00054 -1.21762 D13 0.74091 0.00000 0.00000 -0.00052 -0.00052 0.74039 D14 -1.22884 0.00000 0.00000 -0.00053 -0.00053 -1.22938 D15 2.89862 0.00000 0.00000 -0.00050 -0.00050 2.89812 D16 -1.39652 0.00000 0.00000 -0.00049 -0.00049 -1.39702 D17 2.91691 0.00000 0.00000 -0.00051 -0.00051 2.91640 D18 0.76119 0.00000 0.00000 -0.00048 -0.00048 0.76071 D19 -1.17866 0.00000 0.00000 -0.00006 -0.00006 -1.17872 D20 3.01225 0.00000 0.00000 -0.00007 -0.00007 3.01218 D21 0.91536 0.00000 0.00000 -0.00005 -0.00005 0.91531 D22 0.99307 0.00000 0.00000 -0.00008 -0.00008 0.99299 D23 -1.09921 0.00000 0.00000 -0.00009 -0.00009 -1.09929 D24 3.08709 0.00000 0.00000 -0.00007 -0.00007 3.08702 D25 3.13739 0.00000 0.00000 -0.00008 -0.00008 3.13731 D26 1.04512 0.00000 0.00000 -0.00009 -0.00009 1.04503 D27 -1.05177 0.00000 0.00000 -0.00007 -0.00007 -1.05184 D28 3.07588 0.00000 0.00000 -0.00009 -0.00009 3.07579 D29 0.99867 0.00000 0.00000 -0.00015 -0.00015 0.99852 D30 -1.14408 0.00000 0.00000 -0.00010 -0.00010 -1.14418 D31 0.08623 0.00000 0.00000 0.00291 0.00291 0.08914 D32 3.09136 0.00000 0.00000 0.00275 0.00275 3.09412 D33 2.23821 0.00000 0.00000 0.00300 0.00300 2.24121 D34 -1.03984 0.00000 0.00000 0.00285 0.00285 -1.03700 D35 -2.04413 0.00000 0.00000 0.00301 0.00301 -2.04112 D36 0.96100 0.00000 0.00000 0.00286 0.00286 0.96386 D37 0.84488 0.00000 0.00000 0.00316 0.00316 0.84804 D38 -1.21722 0.00000 0.00000 0.00327 0.00327 -1.21396 D39 2.96512 0.00000 0.00000 0.00311 0.00311 2.96823 D40 -2.43380 0.00000 0.00000 0.00301 0.00301 -2.43080 D41 1.78728 0.00000 0.00000 0.00311 0.00311 1.79039 D42 -0.31357 0.00000 0.00000 0.00296 0.00296 -0.31061 D43 -1.66378 0.00000 0.00000 0.00009 0.00009 -1.66369 Item Value Threshold Converged? 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000353,0.00000139\\\@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 5 days 16 hours 24 minutes 59.9 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 06:51:51 2018.