Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343691/Gau-16421.inp" -scrdir="/scratch/7343691/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 16426. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-ts032.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.1021 2.25673 0.069 1 -1.17706 2.41356 1.15079 1 -0.29913 2.89529 -0.31686 1 -2.043 2.56687 -0.39517 6 -0.81048 0.79648 -0.24343 1 -0.87183 0.60273 -1.31855 6 0.52899 0.30253 0.33901 1 0.71512 0.80646 1.29578 6 1.72107 0.4658 -0.60095 1 1.73543 1.5084 -0.94911 1 1.54934 -0.16065 -1.48481 6 3.06499 0.11375 0.04693 1 3.07675 -0.92653 0.38759 1 3.88356 0.24415 -0.66946 1 3.27183 0.75577 0.91247 8 -1.87976 0.00848 0.377 8 -2.17612 -1.08948 -0.40797 1 -1.12958 -1.65318 -0.42944 8 0.38187 -1.08052 0.79619 8 0.03324 -1.92155 -0.24605 Add virtual bond connecting atoms H18 and O17 Dist= 2.25D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5215 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0942 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5419 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.466 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0973 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5268 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4641 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0993 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5329 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0947 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0973 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3819 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1889 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.2074 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3839 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3191 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6315 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.6846 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3929 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2689 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4739 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.1595 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.3527 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.8081 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.2942 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2466 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.5518 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.2451 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.2957 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.4681 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8091 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 100.289 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 111.8215 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.8546 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.2259 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5621 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7681 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.8907 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.283 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0502 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.5697 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.3615 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.973 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9694 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.7762 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.0658 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4317 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.881 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.3612 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.8223 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 172.0901 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -61.6624 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.6031 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -68.0702 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 58.1773 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.4427 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 51.7263 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 177.9738 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -63.7607 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 34.0741 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -90.7074 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 142.9833 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 160.2501 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 35.4686 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -90.8407 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -83.7598 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 151.4586 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 25.1494 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 145.2603 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 26.5236 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -92.7449 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 51.6502 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -63.5115 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 173.6847 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -72.2976 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 172.5407 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 49.7369 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 176.7251 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 61.5634 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -61.2404 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 60.6742 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 175.4761 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -67.0325 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.9486 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 179.7886 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -60.4149 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.1543 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -59.3143 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 60.4822 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.7156 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 58.1244 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 177.9209 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 59.8196 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -2.2335 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 16.3886 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -74.5793 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102100 2.256732 0.068997 2 1 0 -1.177061 2.413559 1.150794 3 1 0 -0.299125 2.895290 -0.316863 4 1 0 -2.043001 2.566869 -0.395170 5 6 0 -0.810481 0.796475 -0.243432 6 1 0 -0.871828 0.602729 -1.318553 7 6 0 0.528994 0.302529 0.339013 8 1 0 0.715116 0.806463 1.295782 9 6 0 1.721067 0.465802 -0.600947 10 1 0 1.735428 1.508395 -0.949113 11 1 0 1.549341 -0.160647 -1.484809 12 6 0 3.064991 0.113746 0.046929 13 1 0 3.076748 -0.926530 0.387587 14 1 0 3.883562 0.244147 -0.669461 15 1 0 3.271828 0.755765 0.912467 16 8 0 -1.879761 0.008481 0.377001 17 8 0 -2.176124 -1.089481 -0.407965 18 1 0 -1.129584 -1.653176 -0.429440 19 8 0 0.381867 -1.080519 0.796188 20 8 0 0.033236 -1.921552 -0.246048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095673 0.000000 3 H 1.096090 1.776754 0.000000 4 H 1.094043 1.778584 1.776259 0.000000 5 C 1.521514 2.166381 2.161458 2.162504 0.000000 6 H 2.171185 3.077328 2.566556 2.466197 1.094160 7 C 2.559743 2.833030 2.799708 3.504485 1.541888 8 H 2.628794 2.486788 2.827102 3.683145 2.167193 9 C 3.409769 3.906597 3.172427 4.315673 2.577964 10 H 3.106143 3.702907 2.542169 3.962795 2.736141 11 H 3.910009 4.583253 3.757616 4.640213 2.832995 12 C 4.685886 4.950016 4.380252 5.683735 3.945847 13 H 5.262835 5.462012 5.147725 6.247269 4.298544 14 H 5.427029 5.799102 4.964651 6.371375 4.745588 15 H 4.700595 4.753703 4.340567 5.765190 4.242995 16 O 2.398803 2.622393 3.363558 2.677358 1.466026 17 O 3.546570 3.962215 4.405658 3.658795 2.334284 18 H 3.941646 4.363224 4.625027 4.317903 2.477340 19 O 3.724004 3.842471 4.184458 4.539026 2.454712 20 O 4.341232 4.712661 4.828814 4.947618 2.845968 6 7 8 9 10 6 H 0.000000 7 C 2.190878 0.000000 8 H 3.065069 1.097268 0.000000 9 C 2.693847 1.526834 2.173837 0.000000 10 H 2.784690 2.137490 2.563845 1.099284 0.000000 11 H 2.544100 2.140553 3.059889 1.096877 1.762753 12 C 4.195496 2.559733 2.749801 1.532912 2.169074 13 H 4.565172 2.829133 3.066821 2.180289 3.084601 14 H 4.812861 3.503363 3.770601 2.174905 2.508188 15 H 4.708583 2.838558 2.585784 2.186175 2.528331 16 O 2.060088 2.426934 2.866064 3.759187 4.132543 17 O 2.322484 3.132624 3.854429 4.200505 4.726737 18 H 2.438456 2.676973 3.525498 3.556078 4.298126 19 O 2.979464 1.464062 1.980240 2.477206 3.403040 20 O 2.888149 2.352575 3.206909 2.945197 3.893109 11 12 13 14 15 11 H 0.000000 12 C 2.172259 0.000000 13 H 2.534840 1.094696 0.000000 14 H 2.505442 1.095572 1.771661 0.000000 15 H 3.090907 1.097327 1.773040 1.771572 0.000000 16 O 3.905596 4.956874 5.043941 5.862296 5.232975 17 O 3.987658 5.396663 5.315272 6.210212 5.901581 18 H 3.243160 4.576396 4.346122 5.365545 5.193856 19 O 2.722519 3.030975 2.730028 4.020539 3.425979 20 O 2.633228 3.663306 3.264127 4.437853 4.358745 16 17 18 19 20 16 O 0.000000 17 O 1.381855 0.000000 18 H 1.993544 1.188890 0.000000 19 O 2.544916 2.827257 2.028444 0.000000 20 O 2.787970 2.366396 1.207397 1.383884 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102100 2.256732 0.068997 2 1 0 -1.177061 2.413559 1.150794 3 1 0 -0.299125 2.895290 -0.316863 4 1 0 -2.043001 2.566869 -0.395170 5 6 0 -0.810481 0.796475 -0.243432 6 1 0 -0.871828 0.602729 -1.318553 7 6 0 0.528994 0.302529 0.339013 8 1 0 0.715116 0.806463 1.295782 9 6 0 1.721067 0.465802 -0.600947 10 1 0 1.735428 1.508395 -0.949113 11 1 0 1.549341 -0.160647 -1.484809 12 6 0 3.064991 0.113746 0.046929 13 1 0 3.076748 -0.926530 0.387587 14 1 0 3.883562 0.244147 -0.669461 15 1 0 3.271828 0.755765 0.912467 16 8 0 -1.879761 0.008481 0.377001 17 8 0 -2.176124 -1.089481 -0.407965 18 1 0 -1.129584 -1.653176 -0.429440 19 8 0 0.381867 -1.080519 0.796188 20 8 0 0.033236 -1.921552 -0.246048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2019827 1.2965363 0.9111439 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.1314766927 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.1195415520 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.831600352 A.U. after 22 cycles NFock= 22 Conv=0.80D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.94880476D+02 **** Warning!!: The largest beta MO coefficient is 0.94761407D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-01 1.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 6.93D-03 1.48D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D-04 3.51D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.56D-06 3.61D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.18D-08 4.54D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-09 3.16D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-11 2.80D-07. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-13 2.76D-08. 19 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-14 6.96D-09. 17 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.06D-14 1.10D-08. 8 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 5.66D-09. 8 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.02D-14 7.24D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 9.98D-15 4.53D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 9.36D-15 4.71D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-14 5.65D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 6.37D-09. 4 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-14 5.21D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 2.48D-14 7.22D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 8.70D-15 4.00D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-14 4.47D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-14 9.28D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-14 4.66D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 2.91D-14 1.07D-08. 2 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 7.24D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 544 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35676 -19.35359 -19.32714 -19.32314 -10.37082 Alpha occ. eigenvalues -- -10.36810 -10.30680 -10.30653 -10.28835 -1.27924 Alpha occ. eigenvalues -- -1.24856 -1.03391 -0.97698 -0.90567 -0.86500 Alpha occ. eigenvalues -- -0.79734 -0.73228 -0.70059 -0.65403 -0.61946 Alpha occ. eigenvalues -- -0.61204 -0.58388 -0.55687 -0.54563 -0.53582 Alpha occ. eigenvalues -- -0.51792 -0.50070 -0.49754 -0.49502 -0.47629 Alpha occ. eigenvalues -- -0.46037 -0.44352 -0.43903 -0.40453 -0.38390 Alpha occ. eigenvalues -- -0.37355 -0.35822 Alpha virt. eigenvalues -- 0.02523 0.03393 0.03470 0.04549 0.05106 Alpha virt. eigenvalues -- 0.05438 0.05885 0.06635 0.06826 0.07780 Alpha virt. eigenvalues -- 0.07864 0.09280 0.10107 0.10396 0.11002 Alpha virt. eigenvalues -- 0.11363 0.11856 0.12229 0.12759 0.13083 Alpha virt. eigenvalues -- 0.13545 0.13783 0.13941 0.14627 0.14838 Alpha virt. eigenvalues -- 0.15166 0.15509 0.16019 0.16870 0.17328 Alpha virt. eigenvalues -- 0.17944 0.18239 0.19540 0.19733 0.20166 Alpha virt. eigenvalues -- 0.20995 0.21539 0.21613 0.22411 0.23029 Alpha virt. eigenvalues -- 0.23854 0.24225 0.24454 0.24759 0.25298 Alpha virt. eigenvalues -- 0.25566 0.26070 0.26335 0.27533 0.27798 Alpha virt. eigenvalues -- 0.28489 0.29051 0.29568 0.30048 0.30455 Alpha virt. eigenvalues -- 0.30818 0.31327 0.31408 0.32551 0.32609 Alpha virt. eigenvalues -- 0.33214 0.33603 0.34402 0.35184 0.35489 Alpha virt. eigenvalues -- 0.35684 0.36458 0.36733 0.37233 0.37664 Alpha virt. eigenvalues -- 0.38031 0.38752 0.39167 0.39689 0.40016 Alpha virt. eigenvalues -- 0.40342 0.41033 0.41421 0.41861 0.42425 Alpha virt. eigenvalues -- 0.42815 0.43090 0.43314 0.43767 0.44109 Alpha virt. eigenvalues -- 0.45012 0.45090 0.45651 0.46460 0.46820 Alpha virt. eigenvalues -- 0.47374 0.48282 0.48941 0.49047 0.49682 Alpha virt. eigenvalues -- 0.50412 0.50983 0.51459 0.52042 0.52597 Alpha virt. eigenvalues -- 0.53177 0.53624 0.54234 0.54523 0.54766 Alpha virt. eigenvalues -- 0.56068 0.56268 0.57402 0.57612 0.57877 Alpha virt. eigenvalues -- 0.58529 0.59410 0.60048 0.60641 0.60829 Alpha virt. eigenvalues -- 0.61511 0.62465 0.62909 0.63513 0.64632 Alpha virt. eigenvalues -- 0.65332 0.66315 0.66938 0.68332 0.69202 Alpha virt. eigenvalues -- 0.69591 0.70464 0.71126 0.71565 0.73124 Alpha virt. eigenvalues -- 0.73841 0.74332 0.74817 0.75378 0.76074 Alpha virt. eigenvalues -- 0.77182 0.78078 0.78553 0.78763 0.79199 Alpha virt. eigenvalues -- 0.80152 0.80822 0.81656 0.81976 0.82979 Alpha virt. eigenvalues -- 0.83220 0.83300 0.84641 0.85047 0.85558 Alpha virt. eigenvalues -- 0.85920 0.86642 0.87344 0.88251 0.88999 Alpha virt. eigenvalues -- 0.89183 0.90274 0.90973 0.91682 0.91902 Alpha virt. eigenvalues -- 0.93057 0.93252 0.93881 0.94508 0.95188 Alpha virt. eigenvalues -- 0.95975 0.96547 0.96865 0.97503 0.97725 Alpha virt. eigenvalues -- 0.98857 0.99314 1.00548 1.00673 1.01853 Alpha virt. eigenvalues -- 1.02049 1.02410 1.03388 1.03684 1.04328 Alpha virt. eigenvalues -- 1.05447 1.05992 1.06654 1.06907 1.08152 Alpha virt. eigenvalues -- 1.08896 1.09535 1.10490 1.11331 1.11508 Alpha virt. eigenvalues -- 1.12225 1.12526 1.13800 1.14225 1.15333 Alpha virt. eigenvalues -- 1.15978 1.16361 1.17650 1.18533 1.19003 Alpha virt. eigenvalues -- 1.19389 1.20700 1.21069 1.21663 1.23295 Alpha virt. eigenvalues -- 1.24337 1.25107 1.25469 1.26231 1.26471 Alpha virt. eigenvalues -- 1.27221 1.28001 1.28579 1.29670 1.30435 Alpha virt. eigenvalues -- 1.31104 1.31839 1.32310 1.33352 1.33565 Alpha virt. eigenvalues -- 1.34431 1.34764 1.35784 1.37301 1.38117 Alpha virt. eigenvalues -- 1.38780 1.40535 1.40757 1.41394 1.42202 Alpha virt. eigenvalues -- 1.43423 1.44084 1.44714 1.45914 1.46570 Alpha virt. eigenvalues -- 1.46833 1.47982 1.48705 1.49102 1.49596 Alpha virt. eigenvalues -- 1.50829 1.51685 1.52868 1.53829 1.54321 Alpha virt. eigenvalues -- 1.54899 1.55250 1.56605 1.56978 1.57721 Alpha virt. eigenvalues -- 1.58323 1.58619 1.59328 1.59771 1.60733 Alpha virt. eigenvalues -- 1.61327 1.62423 1.63418 1.63492 1.64717 Alpha virt. eigenvalues -- 1.65610 1.65746 1.67244 1.67652 1.67825 Alpha virt. eigenvalues -- 1.68657 1.69134 1.70267 1.71341 1.72029 Alpha virt. eigenvalues -- 1.72876 1.73379 1.74594 1.75272 1.75936 Alpha virt. eigenvalues -- 1.76903 1.77191 1.77728 1.78677 1.78801 Alpha virt. eigenvalues -- 1.79992 1.81692 1.82075 1.83529 1.84037 Alpha virt. eigenvalues -- 1.85472 1.85522 1.86429 1.87155 1.89178 Alpha virt. eigenvalues -- 1.89575 1.90329 1.91604 1.92883 1.94156 Alpha virt. eigenvalues -- 1.95843 1.96444 1.98362 1.98790 1.99213 Alpha virt. eigenvalues -- 2.00306 2.00853 2.02901 2.04067 2.04843 Alpha virt. eigenvalues -- 2.06341 2.06864 2.08793 2.09778 2.10764 Alpha virt. eigenvalues -- 2.11997 2.12772 2.13172 2.13972 2.14329 Alpha virt. eigenvalues -- 2.15518 2.16740 2.17735 2.18705 2.20044 Alpha virt. eigenvalues -- 2.21251 2.22519 2.23028 2.23355 2.25223 Alpha virt. eigenvalues -- 2.26305 2.27556 2.27995 2.30205 2.30703 Alpha virt. eigenvalues -- 2.31853 2.32591 2.34263 2.36442 2.37439 Alpha virt. eigenvalues -- 2.38107 2.39403 2.41394 2.42588 2.44491 Alpha virt. eigenvalues -- 2.46010 2.47369 2.48177 2.49558 2.51602 Alpha virt. eigenvalues -- 2.53342 2.54058 2.56388 2.57826 2.59125 Alpha virt. eigenvalues -- 2.61277 2.62579 2.65403 2.66335 2.70408 Alpha virt. eigenvalues -- 2.70640 2.73598 2.75306 2.76426 2.78659 Alpha virt. eigenvalues -- 2.80248 2.81847 2.82989 2.85953 2.86796 Alpha virt. eigenvalues -- 2.89169 2.89569 2.92128 2.92642 2.95681 Alpha virt. eigenvalues -- 2.95804 2.97889 3.00041 3.03892 3.04497 Alpha virt. eigenvalues -- 3.06184 3.07581 3.08137 3.10973 3.12076 Alpha virt. eigenvalues -- 3.14482 3.17204 3.18912 3.19963 3.21158 Alpha virt. eigenvalues -- 3.22570 3.23549 3.26145 3.26337 3.26648 Alpha virt. eigenvalues -- 3.27925 3.29859 3.31294 3.33591 3.35695 Alpha virt. eigenvalues -- 3.36749 3.37757 3.39019 3.41363 3.43229 Alpha virt. eigenvalues -- 3.44214 3.44302 3.45670 3.46071 3.47784 Alpha virt. eigenvalues -- 3.48305 3.49155 3.51239 3.51416 3.53313 Alpha virt. eigenvalues -- 3.54989 3.56343 3.57472 3.58890 3.59365 Alpha virt. eigenvalues -- 3.61101 3.62597 3.64073 3.65090 3.65590 Alpha virt. eigenvalues -- 3.66015 3.67662 3.68262 3.69880 3.71312 Alpha virt. eigenvalues -- 3.72800 3.73646 3.74520 3.76304 3.76860 Alpha virt. eigenvalues -- 3.78614 3.78894 3.81138 3.84455 3.85368 Alpha virt. eigenvalues -- 3.86844 3.88480 3.90176 3.92618 3.94098 Alpha virt. eigenvalues -- 3.95499 3.95841 3.97260 3.97310 3.99595 Alpha virt. eigenvalues -- 3.99822 4.00847 4.01963 4.03082 4.03262 Alpha virt. eigenvalues -- 4.03763 4.05257 4.06299 4.07304 4.09142 Alpha virt. eigenvalues -- 4.10210 4.11965 4.15442 4.15827 4.16270 Alpha virt. eigenvalues -- 4.18362 4.19325 4.21177 4.22692 4.24978 Alpha virt. eigenvalues -- 4.25438 4.27327 4.28676 4.30511 4.31531 Alpha virt. eigenvalues -- 4.33798 4.35270 4.36265 4.38219 4.40120 Alpha virt. eigenvalues -- 4.41864 4.42651 4.44471 4.45710 4.49290 Alpha virt. eigenvalues -- 4.50661 4.52398 4.53131 4.54585 4.56455 Alpha virt. eigenvalues -- 4.57568 4.59345 4.60283 4.61120 4.62206 Alpha virt. eigenvalues -- 4.63526 4.64559 4.65770 4.68190 4.69360 Alpha virt. eigenvalues -- 4.69878 4.72407 4.73901 4.75528 4.78106 Alpha virt. eigenvalues -- 4.79724 4.82021 4.83504 4.84135 4.85850 Alpha virt. eigenvalues -- 4.86607 4.88838 4.92123 4.93056 4.93960 Alpha virt. eigenvalues -- 4.96703 4.97867 4.98860 5.01984 5.02980 Alpha virt. eigenvalues -- 5.03346 5.05540 5.06457 5.07717 5.09928 Alpha virt. eigenvalues -- 5.10330 5.11702 5.13512 5.16061 5.17067 Alpha virt. eigenvalues -- 5.19626 5.20580 5.21246 5.23226 5.23354 Alpha virt. eigenvalues -- 5.25641 5.28330 5.30980 5.32480 5.35846 Alpha virt. eigenvalues -- 5.37578 5.40218 5.40968 5.42785 5.48658 Alpha virt. eigenvalues -- 5.50096 5.51928 5.54902 5.55431 5.57404 Alpha virt. eigenvalues -- 5.61186 5.66280 5.67311 5.68514 5.71908 Alpha virt. eigenvalues -- 5.73957 5.76133 5.78776 5.83355 5.85000 Alpha virt. eigenvalues -- 5.88573 5.90060 5.91788 5.92273 5.95898 Alpha virt. eigenvalues -- 5.96863 5.99719 6.06147 6.08317 6.14218 Alpha virt. eigenvalues -- 6.17987 6.21889 6.22472 6.27966 6.30303 Alpha virt. eigenvalues -- 6.36169 6.37691 6.42310 6.45439 6.46069 Alpha virt. eigenvalues -- 6.48685 6.51372 6.53399 6.54109 6.56092 Alpha virt. eigenvalues -- 6.57551 6.59861 6.61236 6.65149 6.67679 Alpha virt. eigenvalues -- 6.70318 6.71562 6.74030 6.75676 6.84476 Alpha virt. eigenvalues -- 6.87749 6.88652 6.90816 6.96860 6.97789 Alpha virt. eigenvalues -- 6.98973 6.99997 7.03531 7.04431 7.05223 Alpha virt. eigenvalues -- 7.07011 7.09859 7.10356 7.14565 7.19617 Alpha virt. eigenvalues -- 7.23545 7.29948 7.34859 7.36535 7.45086 Alpha virt. eigenvalues -- 7.47886 7.50574 7.59904 7.75045 7.78850 Alpha virt. eigenvalues -- 7.86849 7.95003 8.07403 8.29825 8.41974 Alpha virt. eigenvalues -- 8.57479 14.12935 14.58977 15.01803 15.30851 Alpha virt. eigenvalues -- 17.17405 17.25798 17.88936 18.16327 18.79368 Beta occ. eigenvalues -- -19.35150 -19.34854 -19.31799 -19.31402 -10.37093 Beta occ. eigenvalues -- -10.36811 -10.30680 -10.30653 -10.28833 -1.26351 Beta occ. eigenvalues -- -1.23211 -1.01787 -0.95622 -0.90094 -0.86139 Beta occ. eigenvalues -- -0.79517 -0.72919 -0.69652 -0.63921 -0.61256 Beta occ. eigenvalues -- -0.59834 -0.57511 -0.55097 -0.53312 -0.52775 Beta occ. eigenvalues -- -0.50492 -0.49406 -0.49263 -0.46702 -0.46063 Beta occ. eigenvalues -- -0.45912 -0.44137 -0.43542 -0.39510 -0.36349 Beta occ. eigenvalues -- -0.33654 Beta virt. eigenvalues -- -0.09587 0.02519 0.03391 0.03475 0.04548 Beta virt. eigenvalues -- 0.05100 0.05447 0.05901 0.06683 0.06790 Beta virt. eigenvalues -- 0.07786 0.07872 0.09508 0.10317 0.10463 Beta virt. eigenvalues -- 0.11008 0.11423 0.11968 0.12275 0.12790 Beta virt. eigenvalues -- 0.13166 0.13720 0.13922 0.14114 0.14804 Beta virt. eigenvalues -- 0.14862 0.15257 0.15522 0.16078 0.16906 Beta virt. eigenvalues -- 0.17510 0.18038 0.18308 0.19561 0.19863 Beta virt. eigenvalues -- 0.20205 0.21104 0.21572 0.21755 0.22502 Beta virt. eigenvalues -- 0.23035 0.23912 0.24282 0.24449 0.24817 Beta virt. eigenvalues -- 0.25295 0.25647 0.26101 0.26368 0.27583 Beta virt. eigenvalues -- 0.27873 0.28518 0.29102 0.29673 0.30112 Beta virt. eigenvalues -- 0.30478 0.30837 0.31362 0.31450 0.32547 Beta virt. eigenvalues -- 0.32668 0.33231 0.33723 0.34503 0.35218 Beta virt. eigenvalues -- 0.35603 0.35762 0.36496 0.36852 0.37246 Beta virt. eigenvalues -- 0.37856 0.38180 0.38763 0.39257 0.39786 Beta virt. eigenvalues -- 0.40130 0.40443 0.41060 0.41454 0.41921 Beta virt. eigenvalues -- 0.42491 0.42860 0.43185 0.43531 0.43826 Beta virt. eigenvalues -- 0.44163 0.45061 0.45137 0.45714 0.46510 Beta virt. eigenvalues -- 0.46887 0.47399 0.48325 0.48987 0.49181 Beta virt. eigenvalues -- 0.49827 0.50503 0.51025 0.51553 0.52103 Beta virt. eigenvalues -- 0.52697 0.53176 0.53649 0.54283 0.54567 Beta virt. eigenvalues -- 0.54774 0.56110 0.56288 0.57471 0.57651 Beta virt. eigenvalues -- 0.57968 0.58558 0.59456 0.60120 0.60679 Beta virt. eigenvalues -- 0.60896 0.61571 0.62516 0.62961 0.63649 Beta virt. eigenvalues -- 0.64672 0.65414 0.66413 0.67112 0.68425 Beta virt. eigenvalues -- 0.69257 0.69623 0.70493 0.71164 0.71610 Beta virt. eigenvalues -- 0.73142 0.73853 0.74371 0.74849 0.75458 Beta virt. eigenvalues -- 0.76121 0.77258 0.78151 0.78614 0.78815 Beta virt. eigenvalues -- 0.79215 0.80187 0.80864 0.81686 0.82015 Beta virt. eigenvalues -- 0.83021 0.83288 0.83395 0.84704 0.85093 Beta virt. eigenvalues -- 0.85616 0.85984 0.86675 0.87441 0.88281 Beta virt. eigenvalues -- 0.89054 0.89284 0.90409 0.91008 0.91793 Beta virt. eigenvalues -- 0.92018 0.93128 0.93294 0.93975 0.94563 Beta virt. eigenvalues -- 0.95275 0.96054 0.96621 0.96885 0.97681 Beta virt. eigenvalues -- 0.97785 0.98904 0.99393 1.00608 1.00851 Beta virt. eigenvalues -- 1.01928 1.02136 1.02470 1.03424 1.03769 Beta virt. eigenvalues -- 1.04396 1.05483 1.06063 1.06735 1.06996 Beta virt. eigenvalues -- 1.08200 1.08951 1.09582 1.10533 1.11355 Beta virt. eigenvalues -- 1.11552 1.12275 1.12578 1.13874 1.14278 Beta virt. eigenvalues -- 1.15377 1.16038 1.16455 1.17725 1.18593 Beta virt. eigenvalues -- 1.19086 1.19445 1.20740 1.21109 1.21733 Beta virt. eigenvalues -- 1.23350 1.24383 1.25128 1.25540 1.26328 Beta virt. eigenvalues -- 1.26518 1.27354 1.28061 1.28647 1.29746 Beta virt. eigenvalues -- 1.30476 1.31159 1.31897 1.32550 1.33458 Beta virt. eigenvalues -- 1.33640 1.34503 1.34806 1.35857 1.37427 Beta virt. eigenvalues -- 1.38170 1.38847 1.40628 1.40806 1.41487 Beta virt. eigenvalues -- 1.42315 1.43512 1.44156 1.44848 1.46025 Beta virt. eigenvalues -- 1.46628 1.46883 1.48052 1.48862 1.49156 Beta virt. eigenvalues -- 1.49683 1.50889 1.51734 1.52984 1.53876 Beta virt. eigenvalues -- 1.54372 1.54969 1.55311 1.56648 1.57033 Beta virt. eigenvalues -- 1.57817 1.58427 1.58667 1.59392 1.59878 Beta virt. eigenvalues -- 1.60765 1.61404 1.62500 1.63460 1.63555 Beta virt. eigenvalues -- 1.64783 1.65726 1.65855 1.67333 1.67685 Beta virt. eigenvalues -- 1.67942 1.68748 1.69218 1.70393 1.71418 Beta virt. eigenvalues -- 1.72140 1.72970 1.73499 1.74650 1.75384 Beta virt. eigenvalues -- 1.76104 1.76985 1.77292 1.77819 1.78872 Beta virt. eigenvalues -- 1.78922 1.80202 1.81859 1.82312 1.83644 Beta virt. eigenvalues -- 1.84217 1.85601 1.85672 1.86495 1.87310 Beta virt. eigenvalues -- 1.89327 1.89686 1.90422 1.91735 1.92955 Beta virt. eigenvalues -- 1.94272 1.95958 1.96563 1.98471 1.98890 Beta virt. eigenvalues -- 1.99381 2.00412 2.01002 2.03000 2.04191 Beta virt. eigenvalues -- 2.04961 2.06585 2.07047 2.08845 2.09884 Beta virt. eigenvalues -- 2.10817 2.12079 2.12925 2.13293 2.14120 Beta virt. eigenvalues -- 2.14586 2.15629 2.16915 2.17868 2.19032 Beta virt. eigenvalues -- 2.20291 2.21455 2.22760 2.23150 2.23492 Beta virt. eigenvalues -- 2.25514 2.26552 2.27855 2.28112 2.30429 Beta virt. eigenvalues -- 2.30920 2.32100 2.33027 2.34436 2.36698 Beta virt. eigenvalues -- 2.37902 2.38391 2.39733 2.41914 2.42857 Beta virt. eigenvalues -- 2.44812 2.46400 2.47583 2.48505 2.49804 Beta virt. eigenvalues -- 2.51784 2.53586 2.54319 2.56666 2.58117 Beta virt. eigenvalues -- 2.59572 2.61892 2.62858 2.65739 2.66747 Beta virt. eigenvalues -- 2.70672 2.71110 2.73906 2.75830 2.76744 Beta virt. eigenvalues -- 2.79141 2.80533 2.82180 2.83250 2.86459 Beta virt. eigenvalues -- 2.87095 2.89579 2.89829 2.92428 2.93025 Beta virt. eigenvalues -- 2.95910 2.96149 2.98222 3.00377 3.04115 Beta virt. eigenvalues -- 3.04777 3.06456 3.07805 3.08660 3.11298 Beta virt. eigenvalues -- 3.12336 3.14728 3.17407 3.19548 3.20097 Beta virt. eigenvalues -- 3.21490 3.22647 3.23730 3.26349 3.26569 Beta virt. eigenvalues -- 3.26889 3.28217 3.30238 3.31451 3.33763 Beta virt. eigenvalues -- 3.35870 3.36842 3.38027 3.39355 3.41489 Beta virt. eigenvalues -- 3.43403 3.44264 3.44365 3.46028 3.46176 Beta virt. eigenvalues -- 3.47817 3.48403 3.49301 3.51360 3.51541 Beta virt. eigenvalues -- 3.53402 3.55085 3.56410 3.57533 3.58960 Beta virt. eigenvalues -- 3.59557 3.61167 3.62639 3.64131 3.65150 Beta virt. eigenvalues -- 3.65655 3.66097 3.67716 3.68326 3.69921 Beta virt. eigenvalues -- 3.71345 3.72862 3.73703 3.74574 3.76369 Beta virt. eigenvalues -- 3.76929 3.78652 3.78945 3.81205 3.84502 Beta virt. eigenvalues -- 3.85388 3.86887 3.88518 3.90217 3.92628 Beta virt. eigenvalues -- 3.94135 3.95502 3.95931 3.97247 3.97337 Beta virt. eigenvalues -- 3.99643 3.99892 4.00873 4.02012 4.03077 Beta virt. eigenvalues -- 4.03336 4.03742 4.05300 4.06292 4.07446 Beta virt. eigenvalues -- 4.09290 4.10263 4.12064 4.15543 4.15872 Beta virt. eigenvalues -- 4.16149 4.18430 4.19302 4.21198 4.22884 Beta virt. eigenvalues -- 4.25199 4.25483 4.27414 4.28770 4.30589 Beta virt. eigenvalues -- 4.31609 4.33805 4.35396 4.36975 4.38246 Beta virt. eigenvalues -- 4.40378 4.42322 4.42755 4.44545 4.45748 Beta virt. eigenvalues -- 4.49399 4.50676 4.52569 4.53176 4.54913 Beta virt. eigenvalues -- 4.56507 4.57616 4.59613 4.60454 4.61189 Beta virt. eigenvalues -- 4.62358 4.63687 4.64661 4.65912 4.68335 Beta virt. eigenvalues -- 4.69603 4.70273 4.72769 4.73990 4.75619 Beta virt. eigenvalues -- 4.78212 4.79732 4.82152 4.83583 4.84572 Beta virt. eigenvalues -- 4.86336 4.86695 4.88932 4.92140 4.93124 Beta virt. eigenvalues -- 4.94105 4.96787 4.98088 4.98944 5.02152 Beta virt. eigenvalues -- 5.03040 5.03470 5.05615 5.06511 5.07775 Beta virt. eigenvalues -- 5.10038 5.10419 5.11748 5.13594 5.16183 Beta virt. eigenvalues -- 5.17154 5.19826 5.20686 5.21289 5.23373 Beta virt. eigenvalues -- 5.23546 5.25708 5.28408 5.31010 5.32533 Beta virt. eigenvalues -- 5.35907 5.37618 5.40250 5.41030 5.42826 Beta virt. eigenvalues -- 5.48747 5.50209 5.51962 5.54982 5.55524 Beta virt. eigenvalues -- 5.57667 5.61289 5.66424 5.67793 5.69823 Beta virt. eigenvalues -- 5.72365 5.74051 5.76411 5.79194 5.83558 Beta virt. eigenvalues -- 5.85030 5.88908 5.90121 5.91851 5.92446 Beta virt. eigenvalues -- 5.95998 5.96932 5.99992 6.06458 6.08759 Beta virt. eigenvalues -- 6.15369 6.18699 6.22571 6.23577 6.28714 Beta virt. eigenvalues -- 6.31158 6.36780 6.38205 6.43232 6.46310 Beta virt. eigenvalues -- 6.46825 6.49162 6.51680 6.53944 6.54950 Beta virt. eigenvalues -- 6.57247 6.58239 6.60343 6.62555 6.65547 Beta virt. eigenvalues -- 6.68532 6.71544 6.72671 6.75073 6.77043 Beta virt. eigenvalues -- 6.85646 6.88739 6.90554 6.93009 6.98198 Beta virt. eigenvalues -- 6.99793 7.00584 7.01695 7.05212 7.05536 Beta virt. eigenvalues -- 7.06464 7.08183 7.11180 7.11664 7.16197 Beta virt. eigenvalues -- 7.21816 7.25371 7.31775 7.36564 7.38361 Beta virt. eigenvalues -- 7.46662 7.49652 7.52194 7.61977 7.76148 Beta virt. eigenvalues -- 7.79678 7.88383 7.96375 8.09214 8.30515 Beta virt. eigenvalues -- 8.42567 8.59234 14.14170 14.60139 15.02596 Beta virt. eigenvalues -- 15.31600 17.17411 17.25806 17.88943 18.16346 Beta virt. eigenvalues -- 18.79374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.175895 0.436230 0.371017 0.440267 -0.226980 -0.154401 2 H 0.436230 0.407892 -0.017668 0.012639 -0.042000 -0.021609 3 H 0.371017 -0.017668 0.356596 -0.006887 -0.015060 -0.000886 4 H 0.440267 0.012639 -0.006887 0.368137 -0.033529 -0.018420 5 C -0.226980 -0.042000 -0.015060 -0.033529 6.209395 0.372954 6 H -0.154401 -0.021609 -0.000886 -0.018420 0.372954 0.564745 7 C 0.046673 -0.015075 -0.033157 0.008632 -0.440071 -0.074818 8 H -0.043894 -0.023778 0.008408 -0.002614 -0.106798 0.034666 9 C -0.014482 0.001139 0.018918 -0.003720 0.021744 0.002202 10 H 0.005093 0.002500 0.000103 0.000932 -0.037504 -0.003284 11 H 0.002657 0.000873 0.002700 -0.000568 -0.024419 -0.020146 12 C 0.011788 0.000691 0.000362 0.000070 -0.034537 0.002777 13 H 0.000310 -0.000017 -0.000078 0.000031 -0.001394 0.000301 14 H 0.000489 0.000107 -0.000036 -0.000007 0.001219 -0.000758 15 H 0.001026 0.000220 -0.000083 0.000045 0.006263 0.000218 16 O 0.054940 0.021429 -0.006669 0.027330 -0.191979 -0.118432 17 O -0.013575 -0.004663 0.001940 -0.002669 -0.043929 -0.018931 18 H 0.010829 0.000447 -0.000004 0.000179 -0.019337 0.009867 19 O -0.001318 -0.000316 0.002977 -0.001599 0.133866 0.019476 20 O 0.000429 -0.001268 0.001598 -0.001192 0.022698 0.018865 7 8 9 10 11 12 1 C 0.046673 -0.043894 -0.014482 0.005093 0.002657 0.011788 2 H -0.015075 -0.023778 0.001139 0.002500 0.000873 0.000691 3 H -0.033157 0.008408 0.018918 0.000103 0.002700 0.000362 4 H 0.008632 -0.002614 -0.003720 0.000932 -0.000568 0.000070 5 C -0.440071 -0.106798 0.021744 -0.037504 -0.024419 -0.034537 6 H -0.074818 0.034666 0.002202 -0.003284 -0.020146 0.002777 7 C 6.592795 0.186678 -0.307985 0.016553 -0.078182 0.026035 8 H 0.186678 0.631288 -0.085791 0.011230 -0.005695 -0.018437 9 C -0.307985 -0.085791 5.948076 0.287718 0.519115 0.015348 10 H 0.016553 0.011230 0.287718 0.453874 -0.049415 -0.038261 11 H -0.078182 -0.005695 0.519115 -0.049415 0.496941 -0.052850 12 C 0.026035 -0.018437 0.015348 -0.038261 -0.052850 5.925987 13 H -0.041060 -0.003009 0.018832 0.005670 -0.005857 0.378060 14 H -0.009752 -0.000638 -0.029288 -0.007399 0.010250 0.414134 15 H 0.004556 -0.012102 0.012731 -0.003440 -0.007136 0.395483 16 O 0.142694 0.004249 -0.012732 0.004114 0.001973 -0.000137 17 O 0.017551 -0.003902 0.000468 0.000812 -0.004601 0.004119 18 H -0.020780 -0.001820 0.014692 0.000837 -0.004375 0.006203 19 O -0.407693 0.019545 0.067290 -0.012145 -0.006181 0.005988 20 O -0.141267 -0.012329 -0.015817 0.004469 -0.000853 0.013803 13 14 15 16 17 18 1 C 0.000310 0.000489 0.001026 0.054940 -0.013575 0.010829 2 H -0.000017 0.000107 0.000220 0.021429 -0.004663 0.000447 3 H -0.000078 -0.000036 -0.000083 -0.006669 0.001940 -0.000004 4 H 0.000031 -0.000007 0.000045 0.027330 -0.002669 0.000179 5 C -0.001394 0.001219 0.006263 -0.191979 -0.043929 -0.019337 6 H 0.000301 -0.000758 0.000218 -0.118432 -0.018931 0.009867 7 C -0.041060 -0.009752 0.004556 0.142694 0.017551 -0.020780 8 H -0.003009 -0.000638 -0.012102 0.004249 -0.003902 -0.001820 9 C 0.018832 -0.029288 0.012731 -0.012732 0.000468 0.014692 10 H 0.005670 -0.007399 -0.003440 0.004114 0.000812 0.000837 11 H -0.005857 0.010250 -0.007136 0.001973 -0.004601 -0.004375 12 C 0.378060 0.414134 0.395483 -0.000137 0.004119 0.006203 13 H 0.336467 -0.000629 0.009569 -0.000407 0.000191 0.000971 14 H -0.000629 0.367939 -0.008015 -0.000272 0.000249 0.000177 15 H 0.009569 -0.008015 0.353181 -0.000386 0.000216 0.000295 16 O -0.000407 -0.000272 -0.000386 8.647479 -0.221622 0.013908 17 O 0.000191 0.000249 0.000216 -0.221622 8.780031 0.085798 18 H 0.000971 0.000177 0.000295 0.013908 0.085798 0.486738 19 O 0.009905 0.004029 -0.006387 -0.003714 0.032322 0.026682 20 O 0.009597 0.001730 -0.000735 0.028667 -0.197385 0.058322 19 20 1 C -0.001318 0.000429 2 H -0.000316 -0.001268 3 H 0.002977 0.001598 4 H -0.001599 -0.001192 5 C 0.133866 0.022698 6 H 0.019476 0.018865 7 C -0.407693 -0.141267 8 H 0.019545 -0.012329 9 C 0.067290 -0.015817 10 H -0.012145 0.004469 11 H -0.006181 -0.000853 12 C 0.005988 0.013803 13 H 0.009905 0.009597 14 H 0.004029 0.001730 15 H -0.006387 -0.000735 16 O -0.003714 0.028667 17 O 0.032322 -0.197385 18 H 0.026682 0.058322 19 O 8.787435 -0.243519 20 O -0.243519 8.892296 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002728 0.002491 -0.002436 0.001285 0.005243 -0.002735 2 H 0.002491 -0.002573 0.001489 -0.001255 0.000179 0.000058 3 H -0.002436 0.001489 0.001708 -0.003563 0.005113 -0.000098 4 H 0.001285 -0.001255 -0.003563 0.009445 -0.010942 0.000285 5 C 0.005243 0.000179 0.005113 -0.010942 0.002741 -0.005549 6 H -0.002735 0.000058 -0.000098 0.000285 -0.005549 0.002843 7 C -0.003372 -0.000804 0.000565 -0.000719 -0.002959 0.005420 8 H -0.002577 0.001161 -0.000265 -0.000130 0.002928 0.000690 9 C -0.002853 0.000000 -0.000128 -0.000302 0.005456 0.000829 10 H 0.001745 0.000049 -0.000729 0.000747 -0.008263 0.000875 11 H -0.001316 -0.000020 0.000243 -0.000454 0.008326 -0.000482 12 C 0.000519 0.000010 -0.000131 0.000245 -0.002900 0.000300 13 H 0.000153 0.000059 -0.000032 0.000003 -0.000768 0.000128 14 H 0.000025 -0.000008 -0.000004 0.000029 -0.000139 0.000048 15 H -0.000019 -0.000044 0.000040 0.000011 0.000326 -0.000055 16 O 0.001659 -0.001301 -0.001942 0.008339 -0.009693 -0.000863 17 O 0.001756 0.000174 0.000263 -0.001086 -0.006192 -0.000639 18 H -0.002762 -0.000060 -0.000054 -0.000315 0.008270 -0.000490 19 O 0.001521 0.000053 -0.000258 0.000830 -0.010509 -0.001324 20 O -0.000406 0.000001 0.000239 -0.000680 0.005589 0.003324 7 8 9 10 11 12 1 C -0.003372 -0.002577 -0.002853 0.001745 -0.001316 0.000519 2 H -0.000804 0.001161 0.000000 0.000049 -0.000020 0.000010 3 H 0.000565 -0.000265 -0.000128 -0.000729 0.000243 -0.000131 4 H -0.000719 -0.000130 -0.000302 0.000747 -0.000454 0.000245 5 C -0.002959 0.002928 0.005456 -0.008263 0.008326 -0.002900 6 H 0.005420 0.000690 0.000829 0.000875 -0.000482 0.000300 7 C -0.010584 -0.000113 0.005247 0.000713 -0.004179 0.003388 8 H -0.000113 -0.004422 0.002378 -0.000923 -0.000007 -0.000154 9 C 0.005247 0.002378 -0.005234 -0.002877 0.000995 -0.001427 10 H 0.000713 -0.000923 -0.002877 0.015056 -0.009114 0.002181 11 H -0.004179 -0.000007 0.000995 -0.009114 0.009072 -0.001855 12 C 0.003388 -0.000154 -0.001427 0.002181 -0.001855 0.000581 13 H 0.000508 -0.000278 0.000513 0.001856 -0.001619 0.000554 14 H 0.002215 0.000264 -0.001164 0.000428 -0.000677 0.000137 15 H -0.000645 -0.000090 0.000938 -0.001576 0.000843 -0.000498 16 O -0.008947 0.001925 0.001066 0.000034 -0.000355 -0.000284 17 O 0.017766 -0.000463 -0.000807 0.000624 -0.000401 0.000826 18 H -0.003364 -0.001269 -0.003675 0.000037 -0.000855 0.000355 19 O 0.011672 0.004531 -0.006409 -0.002895 0.002948 -0.002518 20 O -0.006215 0.001660 0.004341 0.001345 -0.001711 0.000655 13 14 15 16 17 18 1 C 0.000153 0.000025 -0.000019 0.001659 0.001756 -0.002762 2 H 0.000059 -0.000008 -0.000044 -0.001301 0.000174 -0.000060 3 H -0.000032 -0.000004 0.000040 -0.001942 0.000263 -0.000054 4 H 0.000003 0.000029 0.000011 0.008339 -0.001086 -0.000315 5 C -0.000768 -0.000139 0.000326 -0.009693 -0.006192 0.008270 6 H 0.000128 0.000048 -0.000055 -0.000863 -0.000639 -0.000490 7 C 0.000508 0.002215 -0.000645 -0.008947 0.017766 -0.003364 8 H -0.000278 0.000264 -0.000090 0.001925 -0.000463 -0.001269 9 C 0.000513 -0.001164 0.000938 0.001066 -0.000807 -0.003675 10 H 0.001856 0.000428 -0.001576 0.000034 0.000624 0.000037 11 H -0.001619 -0.000677 0.000843 -0.000355 -0.000401 -0.000855 12 C 0.000554 0.000137 -0.000498 -0.000284 0.000826 0.000355 13 H 0.002039 -0.000482 -0.000666 -0.000108 0.000098 0.000173 14 H -0.000482 -0.001148 0.000621 0.000008 0.000071 0.000005 15 H -0.000666 0.000621 0.000466 0.000007 0.000006 -0.000003 16 O -0.000108 0.000008 0.000007 0.266904 -0.070349 -0.002419 17 O 0.000098 0.000071 0.000006 -0.070349 0.448674 0.021063 18 H 0.000173 0.000005 -0.000003 -0.002419 0.021063 -0.111138 19 O -0.003353 -0.000515 0.000730 -0.024458 0.022783 -0.005855 20 O 0.001022 -0.000003 -0.000150 0.016755 -0.070301 0.029157 19 20 1 C 0.001521 -0.000406 2 H 0.000053 0.000001 3 H -0.000258 0.000239 4 H 0.000830 -0.000680 5 C -0.010509 0.005589 6 H -0.001324 0.003324 7 C 0.011672 -0.006215 8 H 0.004531 0.001660 9 C -0.006409 0.004341 10 H -0.002895 0.001345 11 H 0.002948 -0.001711 12 C -0.002518 0.000655 13 H -0.003353 0.001022 14 H -0.000515 -0.000003 15 H 0.000730 -0.000150 16 O -0.024458 0.016755 17 O 0.022783 -0.070301 18 H -0.005855 0.029157 19 O 0.257781 -0.073553 20 O -0.073553 0.454406 Mulliken charges and spin densities: 1 2 1 C -1.102992 0.000648 2 H 0.242227 -0.000340 3 H 0.315910 0.000021 4 H 0.212944 0.001772 5 C 0.449399 -0.013743 6 H 0.405613 0.002566 7 C 0.527674 0.005593 8 H 0.424741 0.004847 9 C -0.458460 -0.003112 10 H 0.357540 -0.000687 11 H 0.225767 -0.000618 12 C -1.056625 -0.000017 13 H 0.282549 -0.000201 14 H 0.256469 -0.000289 15 H 0.254483 0.000241 16 O -0.390433 0.175977 17 O -0.412422 0.363865 18 H 0.330368 -0.073201 19 O -0.426644 0.171202 20 O -0.438107 0.365475 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.331911 0.002101 5 C 0.855011 -0.011177 7 C 0.952415 0.010440 9 C 0.124847 -0.004417 12 C -0.263125 -0.000266 16 O -0.390433 0.175977 17 O -0.082054 0.290664 19 O -0.426644 0.171202 20 O -0.438107 0.365475 APT charges: 1 1 C -2.347217 2 H 0.557384 3 H 0.573140 4 H 0.796658 5 C 0.173045 6 H 0.701161 7 C -0.264163 8 H 0.615196 9 C -0.658667 10 H 0.599433 11 H 0.455358 12 C -2.344546 13 H 0.440846 14 H 0.959731 15 H 0.649646 16 O -0.170029 17 O -0.557108 18 H 0.545837 19 O -0.216942 20 O -0.508764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.420035 5 C 0.874206 7 C 0.351033 9 C 0.396125 12 C -0.294323 16 O -0.170029 17 O -0.011271 19 O -0.216942 20 O -0.508764 Electronic spatial extent (au): = 1328.9999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0375 Y= 3.8647 Z= -0.8791 Tot= 4.4565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8901 YY= -55.3245 ZZ= -54.5365 XY= -1.5696 XZ= 0.5347 YZ= 1.0468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9731 YY= 0.5925 ZZ= 1.3806 XY= -1.5696 XZ= 0.5347 YZ= 1.0468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4847 YYY= -2.4281 ZZZ= 1.5366 XYY= -8.0823 XXY= 2.0477 XXZ= -2.1098 XZZ= -3.3771 YZZ= -1.9711 YYZ= -1.0154 XYZ= 0.3959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.1762 YYYY= -563.0765 ZZZZ= -142.6108 XXXY= -12.6187 XXXZ= -3.3087 YYYX= 5.9797 YYYZ= 1.8195 ZZZX= 1.5970 ZZZY= 5.7765 XXYY= -253.9884 XXZZ= -188.0642 YYZZ= -114.9153 XXYZ= -2.3928 YYXZ= 2.9798 ZZXY= 2.5071 N-N= 5.141195415520D+02 E-N=-2.194543565191D+03 KE= 4.946427071833D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.262 -6.513 100.806 6.174 7.069 87.905 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00018 -0.20126 -0.07181 -0.06713 2 H(1) -0.00006 -0.24769 -0.08838 -0.08262 3 H(1) 0.00015 0.68407 0.24409 0.22818 4 H(1) 0.00023 1.03185 0.36819 0.34419 5 C(13) -0.00083 -0.93075 -0.33212 -0.31047 6 H(1) -0.00003 -0.12085 -0.04312 -0.04031 7 C(13) 0.00195 2.19140 0.78195 0.73097 8 H(1) -0.00038 -1.70488 -0.60834 -0.56869 9 C(13) -0.00195 -2.19243 -0.78231 -0.73131 10 H(1) 0.00003 0.11748 0.04192 0.03919 11 H(1) 0.00009 0.41608 0.14847 0.13879 12 C(13) 0.00108 1.21211 0.43251 0.40432 13 H(1) 0.00003 0.14110 0.05035 0.04706 14 H(1) 0.00002 0.09091 0.03244 0.03033 15 H(1) -0.00001 -0.06425 -0.02293 -0.02143 16 O(17) 0.02583 -15.65613 -5.58649 -5.22232 17 O(17) -0.00822 4.98322 1.77814 1.66222 18 H(1) -0.02614 -116.86290 -41.69959 -38.98127 19 O(17) 0.02688 -16.29452 -5.81429 -5.43527 20 O(17) -0.00992 6.01077 2.14479 2.00498 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002229 0.006304 -0.004075 2 Atom -0.002274 0.004547 -0.002272 3 Atom -0.001096 0.002832 -0.001736 4 Atom -0.002585 0.005434 -0.002849 5 Atom -0.001995 0.006563 -0.004568 6 Atom -0.001648 0.001805 -0.000157 7 Atom 0.004153 0.002526 -0.006679 8 Atom -0.001379 0.006497 -0.005117 9 Atom -0.000856 0.000280 0.000576 10 Atom -0.000038 0.001621 -0.001582 11 Atom 0.000403 -0.000100 -0.000303 12 Atom 0.004008 -0.001337 -0.002671 13 Atom 0.006007 -0.002910 -0.003097 14 Atom 0.001862 -0.000743 -0.001119 15 Atom 0.001823 -0.000296 -0.001528 16 Atom 0.225846 -0.055706 -0.170141 17 Atom 0.630500 -0.203923 -0.426577 18 Atom 0.143142 -0.057483 -0.085658 19 Atom 0.845577 -0.405836 -0.439741 20 Atom 1.438823 -0.728617 -0.710206 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003083 0.000762 0.000016 2 Atom 0.000928 0.000564 0.002433 3 Atom 0.001269 -0.000230 -0.000694 4 Atom -0.000791 0.000248 -0.001512 5 Atom 0.003500 -0.000848 -0.005153 6 Atom 0.002967 -0.004466 -0.007777 7 Atom 0.003817 0.004334 -0.004579 8 Atom 0.003632 0.002243 0.005225 9 Atom 0.004755 -0.002548 -0.003047 10 Atom 0.002283 -0.001022 -0.001202 11 Atom 0.004088 -0.004235 -0.003801 12 Atom 0.003150 -0.000403 0.000001 13 Atom 0.001355 0.000278 0.000226 14 Atom 0.001268 -0.000672 -0.000232 15 Atom 0.002107 0.000633 0.000437 16 Atom -0.541164 0.467029 -0.402446 17 Atom -0.963731 0.769159 -0.506291 18 Atom -0.085748 0.016001 0.003598 19 Atom -0.237006 -0.280228 0.027649 20 Atom -0.474818 -0.504874 0.102145 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.603 -0.215 -0.201 -0.4765 0.1348 0.8688 1 C(13) Bbb -0.0028 -0.378 -0.135 -0.126 0.8230 -0.2791 0.4947 Bcc 0.0073 0.981 0.350 0.327 0.3092 0.9507 0.0220 Baa -0.0031 -1.675 -0.598 -0.559 -0.3271 -0.2490 0.9116 2 H(1) Bbb -0.0023 -1.244 -0.444 -0.415 0.9353 -0.2233 0.2746 Bcc 0.0055 2.918 1.041 0.973 0.1352 0.9424 0.3060 Baa -0.0018 -0.984 -0.351 -0.328 0.1024 0.1188 0.9876 3 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 0.9543 -0.2920 -0.0638 Bcc 0.0033 1.767 0.631 0.590 0.2808 0.9490 -0.1432 Baa -0.0031 -1.675 -0.598 -0.559 -0.2180 0.1500 0.9643 4 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 0.9710 0.1324 0.1990 Bcc 0.0058 3.085 1.101 1.029 -0.0978 0.9798 -0.1745 Baa -0.0066 -0.892 -0.318 -0.298 -0.1266 0.3894 0.9123 5 C(13) Bbb -0.0030 -0.406 -0.145 -0.135 0.9478 -0.2239 0.2271 Bcc 0.0097 1.298 0.463 0.433 0.2927 0.8934 -0.3407 Baa -0.0075 -3.989 -1.423 -1.331 0.3143 0.5487 0.7747 6 H(1) Bbb -0.0034 -1.790 -0.639 -0.597 0.8673 -0.4978 0.0007 Bcc 0.0108 5.779 2.062 1.928 0.3860 0.6717 -0.6323 Baa -0.0106 -1.425 -0.509 -0.475 -0.3513 0.3973 0.8478 7 C(13) Bbb 0.0034 0.450 0.160 0.150 -0.4814 0.6999 -0.5275 Bcc 0.0073 0.975 0.348 0.325 0.8030 0.5935 0.0546 Baa -0.0073 -3.871 -1.381 -1.291 -0.1642 -0.3122 0.9357 8 H(1) Bbb -0.0028 -1.490 -0.532 -0.497 0.9239 -0.3810 0.0350 Bcc 0.0100 5.360 1.913 1.788 0.3456 0.8703 0.3510 Baa -0.0051 -0.682 -0.243 -0.227 0.7395 -0.6725 -0.0291 9 C(13) Bbb -0.0019 -0.253 -0.090 -0.084 0.3735 0.3739 0.8489 Bcc 0.0070 0.935 0.334 0.312 0.5600 0.6387 -0.5277 Baa -0.0021 -1.117 -0.399 -0.373 0.3975 0.0520 0.9161 10 H(1) Bbb -0.0016 -0.851 -0.304 -0.284 0.7297 -0.6233 -0.2812 Bcc 0.0037 1.968 0.702 0.657 0.5563 0.7803 -0.2858 Baa -0.0042 -2.242 -0.800 -0.748 0.6425 0.0670 0.7633 11 H(1) Bbb -0.0039 -2.080 -0.742 -0.694 -0.4671 0.8239 0.3209 Bcc 0.0081 4.321 1.542 1.441 0.6074 0.5627 -0.5607 Baa -0.0029 -0.392 -0.140 -0.131 -0.3625 0.7219 -0.5894 12 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 -0.2146 0.5508 0.8066 Bcc 0.0055 0.736 0.263 0.245 0.9069 0.4189 -0.0448 Baa -0.0033 -1.756 -0.627 -0.586 -0.0821 0.7075 -0.7020 13 H(1) Bbb -0.0029 -1.562 -0.557 -0.521 -0.1270 0.6912 0.7114 Bcc 0.0062 3.318 1.184 1.107 0.9885 0.1476 0.0331 Baa -0.0013 -0.691 -0.247 -0.230 0.3911 -0.6073 0.6916 14 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 -0.1378 0.7043 0.6964 Bcc 0.0025 1.342 0.479 0.448 0.9100 0.3677 -0.1917 Baa -0.0017 -0.892 -0.318 -0.297 0.1204 -0.4633 0.8780 15 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 -0.5295 0.7182 0.4515 Bcc 0.0032 1.732 0.618 0.578 0.8397 0.5193 0.1588 Baa -0.5195 37.587 13.412 12.538 0.0171 0.6666 0.7452 16 O(17) Bbb -0.4559 32.987 11.771 11.003 0.7234 0.5063 -0.4694 Bcc 0.9753 -70.574 -25.183 -23.541 0.6902 -0.5471 0.4736 Baa -0.8370 60.565 21.611 20.202 0.4919 0.8596 0.1384 17 O(17) Bbb -0.8312 60.147 21.462 20.063 -0.4155 0.0921 0.9049 Bcc 1.6682 -120.712 -43.073 -40.265 0.7651 -0.5027 0.4024 Baa -0.0968 -51.632 -18.424 -17.223 0.2938 0.7008 -0.6500 18 H(1) Bbb -0.0788 -42.018 -14.993 -14.016 0.1868 0.6248 0.7581 Bcc 0.1755 93.650 33.417 31.238 0.9374 -0.3442 0.0527 Baa -0.5058 36.597 13.059 12.208 0.2473 0.3349 0.9092 19 O(17) Bbb -0.4400 31.841 11.362 10.621 0.0910 0.9262 -0.3659 Bcc 0.9458 -68.438 -24.421 -22.829 0.9647 -0.1732 -0.1986 Baa -0.8297 60.039 21.423 20.027 0.2750 0.8626 0.4246 20 O(17) Bbb -0.8209 59.402 21.196 19.814 0.0990 -0.4647 0.8799 Bcc 1.6507 -119.441 -42.619 -39.841 0.9563 -0.2000 -0.2132 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752102 -0.000813624 -0.000376132 2 1 0.000528106 -0.001118200 -0.003636655 3 1 -0.002410538 -0.002761719 0.001288987 4 1 0.003476729 -0.001532484 0.001481238 5 6 -0.004743055 -0.003138830 0.003050607 6 1 0.000929488 0.000484216 0.002924754 7 6 -0.000365049 -0.006281915 0.000921846 8 1 -0.000497814 -0.000909799 -0.003075397 9 6 -0.000644803 0.000349612 0.000779859 10 1 -0.000449917 -0.003619988 0.001462055 11 1 0.000170557 0.001930827 0.003138729 12 6 -0.000786418 0.000314786 -0.000200643 13 1 -0.000556342 0.003584043 -0.001266642 14 1 -0.003405255 -0.000459147 0.002553248 15 1 -0.001299781 -0.002231694 -0.003221649 16 8 0.003862244 -0.009690334 -0.013007689 17 8 0.010980501 0.012194212 0.010231676 18 1 0.000529965 0.002015995 0.000636060 19 8 -0.004883777 -0.002488740 -0.016630130 20 8 -0.001186944 0.014172783 0.012945878 ------------------------------------------------------------------- Cartesian Forces: Max 0.016630130 RMS 0.005106264 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019351677 RMS 0.003799541 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15903 0.00134 0.00195 0.00209 0.00274 Eigenvalues --- 0.00284 0.02120 0.03243 0.03438 0.03594 Eigenvalues --- 0.03763 0.04196 0.04331 0.04442 0.04499 Eigenvalues --- 0.04546 0.04713 0.05496 0.06492 0.07176 Eigenvalues --- 0.07289 0.08440 0.10586 0.11037 0.12105 Eigenvalues --- 0.12311 0.12758 0.13790 0.14390 0.15631 Eigenvalues --- 0.15850 0.17338 0.19350 0.20490 0.21305 Eigenvalues --- 0.23001 0.23586 0.24363 0.25627 0.27805 Eigenvalues --- 0.28403 0.29953 0.30510 0.32172 0.32603 Eigenvalues --- 0.32879 0.33046 0.33070 0.33146 0.33263 Eigenvalues --- 0.33486 0.33747 0.33854 0.39883 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65085 -0.65022 0.24576 -0.24057 0.07440 R7 D43 D46 A35 A14 1 -0.07347 0.06349 0.05725 0.05290 0.03584 RFO step: Lambda0=1.926980042D-08 Lambda=-4.36361046D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02339965 RMS(Int)= 0.00013339 Iteration 2 RMS(Cart)= 0.00010956 RMS(Int)= 0.00002908 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07052 -0.00379 0.00000 -0.01079 -0.01079 2.05973 R2 2.07131 -0.00383 0.00000 -0.01147 -0.01147 2.05984 R3 2.06744 -0.00405 0.00000 -0.01158 -0.01158 2.05587 R4 2.87524 -0.00669 0.00000 -0.01949 -0.01949 2.85575 R5 2.06766 -0.00301 0.00000 -0.00744 -0.00744 2.06022 R6 2.91375 -0.00770 0.00000 -0.01909 -0.01910 2.89464 R7 2.77039 -0.01056 0.00000 -0.03710 -0.03711 2.73328 R8 2.07354 -0.00318 0.00000 -0.00886 -0.00886 2.06468 R9 2.88530 -0.00746 0.00000 -0.02045 -0.02045 2.86484 R10 2.76668 -0.01064 0.00000 -0.03496 -0.03497 2.73171 R11 2.07735 -0.00390 0.00000 -0.01179 -0.01179 2.06555 R12 2.07280 -0.00366 0.00000 -0.01039 -0.01039 2.06240 R13 2.89678 -0.00648 0.00000 -0.02065 -0.02065 2.87613 R14 2.06868 -0.00381 0.00000 -0.01072 -0.01072 2.05796 R15 2.07033 -0.00427 0.00000 -0.01251 -0.01251 2.05782 R16 2.07365 -0.00409 0.00000 -0.01184 -0.01184 2.06180 R17 2.61133 -0.01930 0.00000 -0.05192 -0.05193 2.55940 R18 2.24668 -0.00733 0.00000 -0.02917 -0.02915 2.21752 R19 2.28165 -0.00712 0.00000 -0.02798 -0.02796 2.25369 R20 2.61516 -0.01935 0.00000 -0.05419 -0.05418 2.56098 A1 1.89052 0.00056 0.00000 0.00082 0.00080 1.89132 A2 1.89598 0.00062 0.00000 0.00324 0.00324 1.89922 A3 1.93181 -0.00068 0.00000 -0.00415 -0.00416 1.92765 A4 1.89181 0.00058 0.00000 0.00241 0.00241 1.89422 A5 1.92456 -0.00073 0.00000 -0.00459 -0.00460 1.91996 A6 1.92813 -0.00030 0.00000 0.00249 0.00249 1.93063 A7 1.94010 0.00039 0.00000 -0.00077 -0.00089 1.93920 A8 1.97838 -0.00150 0.00000 -0.00813 -0.00812 1.97025 A9 1.86415 0.00087 0.00000 0.01398 0.01399 1.87815 A10 1.94245 0.00035 0.00000 -0.00656 -0.00659 1.93586 A11 1.85435 0.00020 0.00000 0.00664 0.00662 1.86097 A12 1.87713 -0.00020 0.00000 -0.00326 -0.00328 1.87386 A13 1.90669 0.00012 0.00000 -0.00106 -0.00110 1.90559 A14 1.99484 -0.00129 0.00000 -0.00966 -0.00964 1.98520 A15 1.91058 0.00043 0.00000 -0.00307 -0.00312 1.90746 A16 1.93398 0.00044 0.00000 -0.00247 -0.00255 1.93143 A17 1.75037 0.00022 0.00000 0.01223 0.01223 1.76260 A18 1.95165 0.00029 0.00000 0.00667 0.00667 1.95832 A19 1.88242 0.00018 0.00000 -0.00152 -0.00151 1.88091 A20 1.88890 0.00018 0.00000 -0.00180 -0.00180 1.88710 A21 1.98203 -0.00149 0.00000 -0.00501 -0.00500 1.97703 A22 1.86346 -0.00012 0.00000 0.00045 0.00044 1.86389 A23 1.91796 0.00069 0.00000 0.00485 0.00484 1.92279 A24 1.92480 0.00061 0.00000 0.00316 0.00315 1.92795 A25 1.93819 -0.00057 0.00000 -0.00346 -0.00346 1.93473 A26 1.92981 -0.00017 0.00000 0.00331 0.00332 1.93312 A27 1.94362 -0.00060 0.00000 -0.00363 -0.00364 1.93998 A28 1.88449 0.00044 0.00000 0.00120 0.00120 1.88569 A29 1.88442 0.00049 0.00000 0.00023 0.00021 1.88463 A30 1.88105 0.00049 0.00000 0.00259 0.00260 1.88365 A31 1.92101 -0.00259 0.00000 0.00094 0.00092 1.92193 A32 1.77032 0.00015 0.00000 0.00869 0.00869 1.77900 A33 2.82536 0.00018 0.00000 -0.01359 -0.01359 2.81177 A34 1.94362 -0.00305 0.00000 -0.00151 -0.00153 1.94209 A35 1.79459 0.00062 0.00000 0.00760 0.00763 1.80222 D1 3.00354 0.00053 0.00000 0.00904 0.00904 3.01258 D2 -1.07621 0.00014 0.00000 -0.00691 -0.00688 -1.08309 D3 0.98791 -0.00041 0.00000 -0.00648 -0.00652 0.98139 D4 -1.18805 0.00033 0.00000 0.00442 0.00444 -1.18361 D5 1.01538 -0.00006 0.00000 -0.01153 -0.01148 1.00390 D6 3.07951 -0.00061 0.00000 -0.01110 -0.01113 3.06837 D7 0.90280 0.00040 0.00000 0.00606 0.00607 0.90886 D8 3.10623 0.00000 0.00000 -0.00989 -0.00985 3.09638 D9 -1.11283 -0.00054 0.00000 -0.00946 -0.00950 -1.12233 D10 0.59471 0.00008 0.00000 -0.00461 -0.00460 0.59010 D11 -1.58314 0.00036 0.00000 0.00663 0.00663 -1.57651 D12 2.49553 0.00061 0.00000 0.00765 0.00761 2.50314 D13 2.79689 -0.00030 0.00000 -0.01751 -0.01747 2.77942 D14 0.61904 -0.00002 0.00000 -0.00627 -0.00624 0.61281 D15 -1.58547 0.00023 0.00000 -0.00525 -0.00526 -1.59072 D16 -1.46189 0.00001 0.00000 -0.01499 -0.01499 -1.47688 D17 2.64345 0.00029 0.00000 -0.00375 -0.00376 2.63969 D18 0.43894 0.00054 0.00000 -0.00274 -0.00278 0.43616 D19 2.53527 0.00052 0.00000 0.00658 0.00662 2.54189 D20 0.46292 -0.00046 0.00000 -0.00285 -0.00289 0.46003 D21 -1.61870 -0.00088 0.00000 0.00298 0.00300 -1.61570 D22 0.90147 -0.00007 0.00000 0.00101 0.00105 0.90251 D23 -1.10848 -0.00011 0.00000 0.00219 0.00223 -1.10626 D24 3.03137 -0.00003 0.00000 0.00282 0.00286 3.03423 D25 -1.26183 0.00041 0.00000 0.01177 0.01176 -1.25007 D26 3.01140 0.00037 0.00000 0.01294 0.01294 3.02434 D27 0.86807 0.00045 0.00000 0.01358 0.01357 0.88164 D28 3.08443 -0.00028 0.00000 -0.00540 -0.00543 3.07901 D29 1.07448 -0.00032 0.00000 -0.00422 -0.00425 1.07024 D30 -1.06885 -0.00024 0.00000 -0.00359 -0.00362 -1.07246 D31 1.05896 0.00039 0.00000 0.00359 0.00362 1.06258 D32 3.06264 0.00078 0.00000 0.00707 0.00704 3.06967 D33 -1.16994 0.00153 0.00000 0.01365 0.01370 -1.15624 D34 1.04630 -0.00010 0.00000 -0.00297 -0.00296 1.04334 D35 3.13790 -0.00004 0.00000 -0.00154 -0.00154 3.13637 D36 -1.05444 0.00006 0.00000 0.00155 0.00154 -1.05289 D37 -3.12683 -0.00038 0.00000 -0.00482 -0.00483 -3.13166 D38 -1.03523 -0.00032 0.00000 -0.00340 -0.00340 -1.03863 D39 1.05561 -0.00022 0.00000 -0.00031 -0.00032 1.05529 D40 -1.07714 0.00025 0.00000 0.00055 0.00056 -1.07658 D41 1.01446 0.00031 0.00000 0.00198 0.00199 1.01645 D42 3.10531 0.00042 0.00000 0.00507 0.00507 3.11038 D43 1.04405 0.00053 0.00000 -0.00120 -0.00129 1.04276 D44 -0.03898 0.00053 0.00000 0.02240 0.02238 -0.01660 D45 0.28603 0.00028 0.00000 -0.01799 -0.01797 0.26806 D46 -1.30166 0.00003 0.00000 -0.00400 -0.00389 -1.30554 Item Value Threshold Converged? Maximum Force 0.019352 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.069968 0.001800 NO RMS Displacement 0.023386 0.001200 NO Predicted change in Energy=-2.218870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083076 2.239974 0.067233 2 1 0 -1.161124 2.393059 1.143564 3 1 0 -0.271986 2.862673 -0.310294 4 1 0 -2.011443 2.560102 -0.400973 5 6 0 -0.805413 0.786733 -0.240531 6 1 0 -0.853902 0.596289 -1.312897 7 6 0 0.524198 0.297881 0.342137 8 1 0 0.710493 0.809038 1.289631 9 6 0 1.701604 0.467407 -0.597684 10 1 0 1.707996 1.505274 -0.940521 11 1 0 1.526014 -0.154188 -1.477395 12 6 0 3.037402 0.118065 0.042656 13 1 0 3.046756 -0.917500 0.379537 14 1 0 3.852062 0.248913 -0.667992 15 1 0 3.238914 0.754770 0.905448 16 8 0 -1.857533 0.001986 0.367139 17 8 0 -2.139099 -1.075741 -0.403290 18 1 0 -1.106384 -1.632414 -0.428415 19 8 0 0.375507 -1.068277 0.790620 20 8 0 0.042125 -1.888967 -0.235014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089961 0.000000 3 H 1.090021 1.767712 0.000000 4 H 1.087918 1.771028 1.767904 0.000000 5 C 1.511199 2.150007 2.144513 2.150601 0.000000 6 H 2.158466 3.058915 2.545650 2.455212 1.090224 7 C 2.535867 2.805773 2.763644 3.478409 1.531778 8 H 2.599754 2.456299 2.782524 3.651480 2.154035 9 C 3.367276 3.864620 3.116881 4.266706 2.552384 10 H 3.057030 3.655601 2.481944 3.903588 2.706199 11 H 3.863319 4.536364 3.700862 4.586901 2.801914 12 C 4.634807 4.900532 4.313872 5.625939 3.910824 13 H 5.207944 5.408307 5.077363 6.187753 4.257711 14 H 5.372194 5.745531 4.895657 6.308216 4.707871 15 H 4.646292 4.701172 4.271733 5.703701 4.203674 16 O 2.387114 2.608649 3.340120 2.675376 1.446391 17 O 3.511487 3.921959 4.359571 3.638084 2.296523 18 H 3.904049 4.321868 4.573399 4.289181 2.445027 19 O 3.687177 3.803505 4.133234 4.503616 2.428767 20 O 4.290172 4.656611 4.762605 4.902948 2.806728 6 7 8 9 10 6 H 0.000000 7 C 2.174246 0.000000 8 H 3.043969 1.092581 0.000000 9 C 2.656831 1.516010 2.158929 0.000000 10 H 2.743763 2.122353 2.540342 1.093043 0.000000 11 H 2.500855 2.125723 3.041269 1.091377 1.753615 12 C 4.148309 2.537364 2.728901 1.521983 2.158311 13 H 4.513427 2.800330 3.044229 2.163877 3.066702 14 H 4.762633 3.478137 3.743727 2.162673 2.499947 15 H 4.658037 2.809937 2.558018 2.169172 2.512881 16 O 2.045236 2.400171 2.845537 3.716847 4.084463 17 O 2.296693 3.087985 3.812944 4.143681 4.663731 18 H 2.411053 2.641702 3.494769 3.510370 4.245947 19 O 2.950765 1.445557 1.971177 2.458505 3.375728 20 O 2.853278 2.312531 3.170250 2.904806 3.846262 11 12 13 14 15 11 H 0.000000 12 C 2.160780 0.000000 13 H 2.518630 1.089023 0.000000 14 H 2.495621 1.088950 1.762486 0.000000 15 H 3.072161 1.091060 1.763517 1.762826 0.000000 16 O 3.856823 4.907051 4.989755 5.807921 5.179790 17 O 3.928869 5.331060 5.246994 6.141562 5.829801 18 H 3.196096 4.522947 4.290974 5.308764 5.134145 19 O 2.702428 3.008744 2.706897 3.993616 3.396436 20 O 2.599018 3.616208 3.217021 4.390173 4.302261 16 17 18 19 20 16 O 0.000000 17 O 1.354377 0.000000 18 H 1.966824 1.173464 0.000000 19 O 2.512224 2.783653 2.000075 0.000000 20 O 2.747179 2.333965 1.192601 1.355212 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083454 2.238306 0.072448 2 1 0 -1.161570 2.388736 1.149148 3 1 0 -0.271233 2.860649 -0.303231 4 1 0 -2.011157 2.561164 -0.395200 5 6 0 -0.808081 0.785412 -0.238991 6 1 0 -0.856563 0.597821 -1.311859 7 6 0 0.520555 0.292878 0.342800 8 1 0 0.707406 0.801278 1.291668 9 6 0 1.698516 0.462903 -0.596235 10 1 0 1.706710 1.501640 -0.936386 11 1 0 1.522169 -0.156128 -1.477601 12 6 0 3.033550 0.109719 0.043590 13 1 0 3.041107 -0.926728 0.377797 14 1 0 3.848634 0.241068 -0.666478 15 1 0 3.235848 0.743860 0.908085 16 8 0 -1.861664 0.000823 0.366341 17 8 0 -2.144767 -1.074446 -0.406954 18 1 0 -1.112957 -1.632745 -0.433216 19 8 0 0.369494 -1.074189 0.787707 20 8 0 0.035073 -1.891678 -0.240143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2500490 1.3271536 0.9326124 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.0711008347 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.0590904246 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000949 0.000303 0.000336 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.833725120 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008740 0.000112334 -0.000003185 2 1 -0.000008338 -0.000004734 0.000014363 3 1 0.000038360 -0.000003022 0.000034557 4 1 0.000000878 0.000018320 -0.000028326 5 6 0.000060557 0.000255652 -0.000108797 6 1 0.000072178 0.000059559 -0.000013472 7 6 0.000178533 0.000264771 0.000123789 8 1 0.000020457 0.000146037 -0.000076287 9 6 0.000054344 0.000032506 -0.000147720 10 1 -0.000018740 0.000022807 0.000026085 11 1 -0.000024269 0.000005877 -0.000004520 12 6 0.000079062 -0.000030986 0.000000372 13 1 -0.000006120 -0.000009030 0.000014383 14 1 0.000021735 -0.000010455 -0.000018815 15 1 -0.000004346 -0.000001827 0.000023388 16 8 -0.000003734 0.000912072 0.000875892 17 8 -0.000613564 -0.001248828 -0.000529897 18 1 0.000093716 0.000107030 -0.000458802 19 8 0.000304661 0.000575761 0.001176524 20 8 -0.000236630 -0.001203847 -0.000899531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248828 RMS 0.000375458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592408 RMS 0.000238653 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.15903 0.00093 0.00193 0.00204 0.00268 Eigenvalues --- 0.00284 0.02120 0.03242 0.03435 0.03591 Eigenvalues --- 0.03762 0.04169 0.04316 0.04435 0.04499 Eigenvalues --- 0.04545 0.04713 0.05496 0.06492 0.07169 Eigenvalues --- 0.07288 0.08450 0.10585 0.11036 0.12104 Eigenvalues --- 0.12310 0.12757 0.13790 0.14391 0.15633 Eigenvalues --- 0.15850 0.17338 0.19354 0.20541 0.21323 Eigenvalues --- 0.23024 0.23586 0.24365 0.25631 0.28019 Eigenvalues --- 0.28505 0.30002 0.30500 0.32172 0.32604 Eigenvalues --- 0.32879 0.33045 0.33071 0.33143 0.33259 Eigenvalues --- 0.33515 0.33746 0.33849 0.41860 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65090 -0.65007 0.24632 -0.24062 0.07442 R7 D43 D46 A35 A14 1 -0.07332 0.06322 0.05719 0.05225 0.03580 RFO step: Lambda0=4.216076793D-09 Lambda=-3.94477838D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01188231 RMS(Int)= 0.00016676 Iteration 2 RMS(Cart)= 0.00017466 RMS(Int)= 0.00007887 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 0.00001 0.00000 -0.00001 -0.00001 2.05972 R2 2.05984 0.00001 0.00000 0.00008 0.00008 2.05992 R3 2.05587 0.00002 0.00000 -0.00009 -0.00009 2.05577 R4 2.85575 0.00011 0.00000 0.00026 0.00026 2.85601 R5 2.06022 0.00000 0.00000 0.00011 0.00011 2.06033 R6 2.89464 0.00019 0.00000 0.00201 0.00207 2.89671 R7 2.73328 0.00050 0.00000 0.00041 0.00045 2.73373 R8 2.06468 0.00001 0.00000 -0.00007 -0.00007 2.06461 R9 2.86484 0.00014 0.00000 0.00050 0.00050 2.86534 R10 2.73171 0.00049 0.00000 0.00009 0.00010 2.73180 R11 2.06555 0.00001 0.00000 0.00006 0.00006 2.06561 R12 2.06240 0.00000 0.00000 -0.00014 -0.00014 2.06226 R13 2.87613 0.00010 0.00000 0.00014 0.00014 2.87627 R14 2.05796 0.00001 0.00000 -0.00008 -0.00008 2.05788 R15 2.05782 0.00003 0.00000 -0.00002 -0.00002 2.05780 R16 2.06180 0.00002 0.00000 0.00000 0.00000 2.06180 R17 2.55940 0.00153 0.00000 0.00434 0.00435 2.56375 R18 2.21752 0.00026 0.00000 -0.00063 -0.00069 2.21684 R19 2.25369 0.00023 0.00000 0.00063 0.00057 2.25426 R20 2.56098 0.00159 0.00000 0.00478 0.00477 2.56575 A1 1.89132 0.00000 0.00000 -0.00047 -0.00047 1.89085 A2 1.89922 0.00001 0.00000 0.00050 0.00050 1.89972 A3 1.92765 -0.00001 0.00000 -0.00108 -0.00108 1.92657 A4 1.89422 0.00001 0.00000 0.00054 0.00054 1.89476 A5 1.91996 -0.00002 0.00000 -0.00085 -0.00085 1.91910 A6 1.93063 0.00001 0.00000 0.00137 0.00137 1.93199 A7 1.93920 0.00000 0.00000 -0.00047 -0.00046 1.93875 A8 1.97025 0.00000 0.00000 -0.00150 -0.00147 1.96878 A9 1.87815 0.00006 0.00000 -0.00051 -0.00053 1.87762 A10 1.93586 -0.00004 0.00000 -0.00078 -0.00083 1.93504 A11 1.86097 0.00001 0.00000 0.00134 0.00133 1.86230 A12 1.87386 -0.00001 0.00000 0.00221 0.00224 1.87610 A13 1.90559 0.00000 0.00000 -0.00054 -0.00050 1.90509 A14 1.98520 -0.00002 0.00000 -0.00126 -0.00130 1.98390 A15 1.90746 -0.00002 0.00000 0.00055 0.00054 1.90800 A16 1.93143 -0.00002 0.00000 -0.00129 -0.00129 1.93014 A17 1.76260 0.00004 0.00000 0.00139 0.00139 1.76399 A18 1.95832 0.00003 0.00000 0.00142 0.00144 1.95976 A19 1.88091 -0.00003 0.00000 -0.00141 -0.00141 1.87950 A20 1.88710 -0.00001 0.00000 0.00045 0.00045 1.88755 A21 1.97703 0.00002 0.00000 0.00008 0.00008 1.97710 A22 1.86389 0.00001 0.00000 0.00037 0.00037 1.86427 A23 1.92279 0.00002 0.00000 0.00040 0.00040 1.92319 A24 1.92795 0.00000 0.00000 0.00010 0.00010 1.92805 A25 1.93473 0.00000 0.00000 -0.00031 -0.00031 1.93442 A26 1.93312 0.00001 0.00000 0.00012 0.00012 1.93324 A27 1.93998 0.00000 0.00000 -0.00003 -0.00003 1.93995 A28 1.88569 0.00000 0.00000 0.00022 0.00022 1.88591 A29 1.88463 -0.00001 0.00000 -0.00028 -0.00028 1.88435 A30 1.88365 0.00000 0.00000 0.00030 0.00030 1.88394 A31 1.92193 0.00021 0.00000 0.00069 0.00058 1.92252 A32 1.77900 0.00003 0.00000 0.00079 0.00041 1.77941 A33 2.81177 -0.00008 0.00000 0.00309 0.00265 2.81441 A34 1.94209 0.00024 0.00000 0.00031 0.00019 1.94229 A35 1.80222 -0.00004 0.00000 0.00088 0.00044 1.80266 D1 3.01258 0.00003 0.00000 -0.01213 -0.01212 3.00046 D2 -1.08309 -0.00004 0.00000 -0.01469 -0.01472 -1.09781 D3 0.98139 -0.00002 0.00000 -0.01318 -0.01316 0.96822 D4 -1.18361 0.00001 0.00000 -0.01393 -0.01392 -1.19754 D5 1.00390 -0.00005 0.00000 -0.01650 -0.01652 0.98738 D6 3.06837 -0.00004 0.00000 -0.01499 -0.01496 3.05341 D7 0.90886 0.00002 0.00000 -0.01294 -0.01294 0.89593 D8 3.09638 -0.00005 0.00000 -0.01551 -0.01553 3.08085 D9 -1.12233 -0.00003 0.00000 -0.01400 -0.01397 -1.13631 D10 0.59010 -0.00002 0.00000 -0.01662 -0.01663 0.57347 D11 -1.57651 0.00002 0.00000 -0.01362 -0.01362 -1.59014 D12 2.50314 0.00002 0.00000 -0.01500 -0.01499 2.48816 D13 2.77942 -0.00007 0.00000 -0.01901 -0.01901 2.76041 D14 0.61281 -0.00002 0.00000 -0.01601 -0.01601 0.59680 D15 -1.59072 -0.00003 0.00000 -0.01739 -0.01737 -1.60810 D16 -1.47688 -0.00009 0.00000 -0.01655 -0.01657 -1.49345 D17 2.63969 -0.00004 0.00000 -0.01355 -0.01357 2.62613 D18 0.43616 -0.00004 0.00000 -0.01492 -0.01493 0.42124 D19 2.54189 0.00004 0.00000 0.00997 0.01003 2.55191 D20 0.46003 0.00000 0.00000 0.01007 0.01013 0.47016 D21 -1.61570 0.00006 0.00000 0.00914 0.00925 -1.60645 D22 0.90251 0.00000 0.00000 0.00749 0.00750 0.91002 D23 -1.10626 0.00001 0.00000 0.00754 0.00756 -1.09870 D24 3.03423 0.00001 0.00000 0.00704 0.00706 3.04129 D25 -1.25007 0.00003 0.00000 0.01013 0.01012 -1.23995 D26 3.02434 0.00005 0.00000 0.01018 0.01018 3.03452 D27 0.88164 0.00005 0.00000 0.00968 0.00968 0.89132 D28 3.07901 -0.00002 0.00000 0.00838 0.00837 3.08738 D29 1.07024 -0.00001 0.00000 0.00844 0.00842 1.07866 D30 -1.07246 -0.00001 0.00000 0.00794 0.00792 -1.06454 D31 1.06258 -0.00003 0.00000 0.01239 0.01229 1.07487 D32 3.06967 -0.00002 0.00000 0.01266 0.01259 3.08227 D33 -1.15624 -0.00001 0.00000 0.01256 0.01250 -1.14374 D34 1.04334 -0.00001 0.00000 0.00096 0.00096 1.04430 D35 3.13637 0.00000 0.00000 0.00111 0.00111 3.13748 D36 -1.05289 0.00001 0.00000 0.00154 0.00154 -1.05136 D37 -3.13166 -0.00002 0.00000 -0.00051 -0.00051 -3.13218 D38 -1.03863 -0.00001 0.00000 -0.00036 -0.00036 -1.03900 D39 1.05529 0.00000 0.00000 0.00007 0.00007 1.05536 D40 -1.07658 0.00000 0.00000 0.00025 0.00025 -1.07633 D41 1.01645 0.00000 0.00000 0.00040 0.00040 1.01685 D42 3.11038 0.00002 0.00000 0.00083 0.00083 3.11121 D43 1.04276 -0.00006 0.00000 -0.01095 -0.01090 1.03186 D44 -0.01660 0.00005 0.00000 0.09094 0.09095 0.07435 D45 0.26806 -0.00011 0.00000 -0.09894 -0.09894 0.16912 D46 -1.30554 -0.00002 0.00000 0.01637 0.01645 -1.28910 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.045801 0.001800 NO RMS Displacement 0.011963 0.001200 NO Predicted change in Energy=-2.019640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089250 2.241258 0.071614 2 1 0 -1.185360 2.385793 1.147662 3 1 0 -0.270449 2.865413 -0.286477 4 1 0 -2.008830 2.566419 -0.410151 5 6 0 -0.806582 0.789968 -0.241424 6 1 0 -0.849016 0.604874 -1.315041 7 6 0 0.524059 0.304135 0.344289 8 1 0 0.712982 0.825470 1.285656 9 6 0 1.699640 0.465264 -0.599711 10 1 0 1.709237 1.502613 -0.944128 11 1 0 1.518443 -0.157177 -1.477591 12 6 0 3.035726 0.110894 0.037435 13 1 0 3.040962 -0.924096 0.376041 14 1 0 3.849014 0.236808 -0.675654 15 1 0 3.242367 0.747837 0.898835 16 8 0 -1.859855 0.000412 0.358530 17 8 0 -2.128170 -1.083504 -0.411995 18 1 0 -1.089258 -1.627798 -0.435874 19 8 0 0.374539 -1.057489 0.806247 20 8 0 0.052912 -1.892015 -0.215305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089957 0.000000 3 H 1.090062 1.767443 0.000000 4 H 1.087868 1.771302 1.768237 0.000000 5 C 1.511335 2.149347 2.144048 2.151661 0.000000 6 H 2.158304 3.057730 2.550043 2.451868 1.090281 7 C 2.535658 2.810840 2.754860 3.478884 1.532873 8 H 2.593528 2.461169 2.756829 3.648962 2.154602 9 C 3.373831 3.881362 3.120911 4.266560 2.552441 10 H 3.067386 3.678898 2.491764 3.903952 2.707583 11 H 3.866858 4.546340 3.708765 4.582473 2.798381 12 C 4.642741 4.921925 4.315448 5.628276 3.911808 13 H 5.212560 5.423335 5.075899 6.188876 4.257097 14 H 5.381698 5.769536 4.902142 6.309669 4.708409 15 H 4.655911 4.727535 4.269540 5.709270 4.206656 16 O 2.386953 2.601484 3.339234 2.682808 1.446627 17 O 3.516714 3.918858 4.365871 3.651874 2.299040 18 H 3.902196 4.315755 4.569651 4.293918 2.441989 19 O 3.682946 3.795529 4.123011 4.504751 2.430177 20 O 4.297767 4.657322 4.768936 4.915932 2.816460 6 7 8 9 10 6 H 0.000000 7 C 2.174662 0.000000 8 H 3.041730 1.092545 0.000000 9 C 2.650818 1.516275 2.158206 0.000000 10 H 2.736452 2.121560 2.534360 1.093073 0.000000 11 H 2.492389 2.126231 3.041365 1.091302 1.753821 12 C 4.142997 2.537711 2.731999 1.522058 2.158685 13 H 4.508817 2.800778 3.050880 2.163690 3.066797 14 H 4.755604 3.478526 3.745392 2.162815 2.500597 15 H 4.654148 2.809554 2.559970 2.169215 2.513301 16 O 2.046463 2.403226 2.856532 3.715417 4.085578 17 O 2.302682 3.087365 3.820778 4.133527 4.657989 18 H 2.411529 2.635111 3.497179 3.490802 4.229582 19 O 2.959797 1.445607 1.972286 2.459957 3.376293 20 O 2.873560 2.314779 3.173847 2.901076 3.846829 11 12 13 14 15 11 H 0.000000 12 C 2.160860 0.000000 13 H 2.518368 1.088983 0.000000 14 H 2.495975 1.088939 1.762585 0.000000 15 H 3.072193 1.091058 1.763303 1.763005 0.000000 16 O 3.848256 4.907344 4.987287 5.806601 5.184906 17 O 3.910417 5.319248 5.231284 6.126946 5.823637 18 H 3.169858 4.501396 4.267682 5.284011 5.117427 19 O 2.708319 3.006345 2.704197 3.992895 3.390017 20 O 2.598232 3.601764 3.196091 4.376551 4.287511 16 17 18 19 20 16 O 0.000000 17 O 1.356678 0.000000 18 H 1.968747 1.173100 0.000000 19 O 2.512394 2.783584 2.002703 0.000000 20 O 2.751226 2.334415 1.192901 1.357736 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102833 2.233532 0.079059 2 1 0 -1.199477 2.373221 1.155699 3 1 0 -0.286433 2.862301 -0.276434 4 1 0 -2.023659 2.557174 -0.401349 5 6 0 -0.814619 0.784650 -0.240015 6 1 0 -0.856363 0.603862 -1.314392 7 6 0 0.517881 0.301479 0.343670 8 1 0 0.704824 0.819613 1.287198 9 6 0 1.692821 0.471032 -0.599653 10 1 0 1.698443 1.509834 -0.939751 11 1 0 1.513992 -0.148441 -1.480115 12 6 0 3.030264 0.119129 0.036011 13 1 0 3.039466 -0.917232 0.370308 14 1 0 3.843052 0.251120 -0.676549 15 1 0 3.234481 0.753269 0.900054 16 8 0 -1.864853 -0.011421 0.356651 17 8 0 -2.129031 -1.093140 -0.418377 18 1 0 -1.088044 -1.633351 -0.444522 19 8 0 0.373581 -1.062617 0.799959 20 8 0 0.055132 -1.894110 -0.225056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2440739 1.3284444 0.9333212 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9047995253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8927798219 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000605 0.000388 -0.003267 Ang= 0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.833733331 A.U. after 18 cycles NFock= 18 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004413 -0.000014401 0.000025356 2 1 0.000004923 0.000012537 0.000022252 3 1 0.000001570 0.000021998 -0.000024934 4 1 -0.000027641 0.000002722 0.000008664 5 6 0.000136860 0.000002985 -0.000058620 6 1 -0.000062093 -0.000046974 -0.000004859 7 6 -0.000104291 0.000094428 -0.000038398 8 1 -0.000012156 -0.000081924 0.000066821 9 6 -0.000014421 -0.000028817 0.000027775 10 1 0.000004417 0.000018485 -0.000023523 11 1 0.000015593 -0.000011609 -0.000017923 12 6 -0.000010325 0.000001404 0.000017854 13 1 0.000007967 -0.000024885 -0.000004815 14 1 0.000015532 0.000005577 -0.000017568 15 1 0.000015017 0.000014733 0.000010998 16 8 -0.000103685 -0.000172384 -0.000105461 17 8 0.000075888 0.000366455 -0.000047848 18 1 -0.000062966 -0.000225900 0.000319997 19 8 -0.000003324 -0.000221780 -0.000211040 20 8 0.000127547 0.000287349 0.000055271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366455 RMS 0.000101407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297634 RMS 0.000045187 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.15902 0.00151 0.00194 0.00209 0.00273 Eigenvalues --- 0.00284 0.02120 0.03242 0.03436 0.03592 Eigenvalues --- 0.03762 0.04181 0.04322 0.04437 0.04499 Eigenvalues --- 0.04545 0.04713 0.05495 0.06492 0.07170 Eigenvalues --- 0.07287 0.08431 0.10585 0.11034 0.12104 Eigenvalues --- 0.12310 0.12757 0.13790 0.14390 0.15632 Eigenvalues --- 0.15850 0.17337 0.19355 0.20547 0.21322 Eigenvalues --- 0.23023 0.23586 0.24365 0.25636 0.28011 Eigenvalues --- 0.28499 0.30000 0.30513 0.32172 0.32604 Eigenvalues --- 0.32880 0.33046 0.33071 0.33146 0.33260 Eigenvalues --- 0.33515 0.33751 0.33854 0.41782 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65086 -0.65009 0.24635 -0.24082 0.07512 R7 D43 D46 A35 D44 1 -0.07393 0.06085 0.05574 0.05170 -0.03714 RFO step: Lambda0=2.467902951D-09 Lambda=-9.05099108D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502792 RMS(Int)= 0.00003703 Iteration 2 RMS(Cart)= 0.00003178 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 0.00002 0.00000 0.00004 0.00004 2.05977 R2 2.05992 0.00002 0.00000 0.00002 0.00002 2.05994 R3 2.05577 0.00002 0.00000 0.00009 0.00009 2.05586 R4 2.85601 0.00003 0.00000 0.00007 0.00007 2.85608 R5 2.06033 0.00002 0.00000 -0.00005 -0.00005 2.06029 R6 2.89671 0.00000 0.00000 -0.00075 -0.00073 2.89598 R7 2.73373 0.00000 0.00000 0.00044 0.00045 2.73418 R8 2.06461 0.00002 0.00000 0.00005 0.00005 2.06466 R9 2.86534 0.00002 0.00000 0.00000 0.00000 2.86535 R10 2.73180 0.00001 0.00000 0.00061 0.00061 2.73241 R11 2.06561 0.00002 0.00000 0.00003 0.00003 2.06564 R12 2.06226 0.00002 0.00000 0.00008 0.00008 2.06235 R13 2.87627 0.00003 0.00000 0.00013 0.00013 2.87640 R14 2.05788 0.00002 0.00000 0.00007 0.00007 2.05795 R15 2.05780 0.00002 0.00000 0.00007 0.00007 2.05787 R16 2.06180 0.00002 0.00000 0.00005 0.00005 2.06185 R17 2.56375 -0.00026 0.00000 -0.00051 -0.00051 2.56324 R18 2.21684 0.00007 0.00000 0.00074 0.00072 2.21756 R19 2.25426 0.00002 0.00000 0.00030 0.00029 2.25455 R20 2.56575 -0.00030 0.00000 -0.00072 -0.00073 2.56502 A1 1.89085 0.00000 0.00000 0.00018 0.00018 1.89103 A2 1.89972 -0.00001 0.00000 -0.00019 -0.00019 1.89954 A3 1.92657 0.00001 0.00000 0.00043 0.00043 1.92700 A4 1.89476 -0.00001 0.00000 -0.00019 -0.00019 1.89457 A5 1.91910 0.00001 0.00000 0.00034 0.00034 1.91944 A6 1.93199 -0.00001 0.00000 -0.00057 -0.00057 1.93143 A7 1.93875 0.00000 0.00000 0.00031 0.00031 1.93906 A8 1.96878 0.00002 0.00000 0.00055 0.00056 1.96934 A9 1.87762 -0.00004 0.00000 0.00007 0.00007 1.87768 A10 1.93504 0.00001 0.00000 0.00038 0.00037 1.93541 A11 1.86230 -0.00001 0.00000 -0.00064 -0.00064 1.86166 A12 1.87610 0.00001 0.00000 -0.00080 -0.00079 1.87530 A13 1.90509 0.00000 0.00000 0.00022 0.00022 1.90531 A14 1.98390 0.00001 0.00000 0.00052 0.00051 1.98441 A15 1.90800 0.00003 0.00000 0.00000 0.00000 1.90800 A16 1.93014 0.00001 0.00000 0.00062 0.00062 1.93075 A17 1.76399 -0.00002 0.00000 -0.00068 -0.00068 1.76331 A18 1.95976 -0.00004 0.00000 -0.00079 -0.00079 1.95897 A19 1.87950 0.00000 0.00000 0.00052 0.00052 1.88002 A20 1.88755 0.00001 0.00000 -0.00019 -0.00019 1.88736 A21 1.97710 0.00001 0.00000 0.00000 0.00000 1.97711 A22 1.86427 0.00000 0.00000 -0.00012 -0.00012 1.86415 A23 1.92319 -0.00001 0.00000 -0.00015 -0.00015 1.92304 A24 1.92805 -0.00001 0.00000 -0.00005 -0.00005 1.92799 A25 1.93442 0.00001 0.00000 0.00012 0.00012 1.93454 A26 1.93324 -0.00001 0.00000 -0.00009 -0.00009 1.93315 A27 1.93995 0.00001 0.00000 0.00003 0.00003 1.93999 A28 1.88591 0.00000 0.00000 -0.00009 -0.00009 1.88582 A29 1.88435 0.00000 0.00000 0.00012 0.00012 1.88447 A30 1.88394 -0.00001 0.00000 -0.00010 -0.00010 1.88384 A31 1.92252 -0.00004 0.00000 -0.00023 -0.00025 1.92226 A32 1.77941 0.00001 0.00000 0.00002 -0.00006 1.77935 A33 2.81441 0.00003 0.00000 -0.00058 -0.00067 2.81374 A34 1.94229 -0.00001 0.00000 0.00006 0.00003 1.94232 A35 1.80266 -0.00002 0.00000 -0.00027 -0.00036 1.80229 D1 3.00046 -0.00002 0.00000 0.00443 0.00443 3.00489 D2 -1.09781 0.00002 0.00000 0.00560 0.00560 -1.09221 D3 0.96822 0.00002 0.00000 0.00498 0.00499 0.97321 D4 -1.19754 -0.00001 0.00000 0.00513 0.00513 -1.19241 D5 0.98738 0.00003 0.00000 0.00630 0.00630 0.99368 D6 3.05341 0.00003 0.00000 0.00568 0.00569 3.05910 D7 0.89593 -0.00001 0.00000 0.00475 0.00475 0.90068 D8 3.08085 0.00003 0.00000 0.00592 0.00592 3.08677 D9 -1.13631 0.00002 0.00000 0.00530 0.00531 -1.13100 D10 0.57347 0.00001 0.00000 0.00719 0.00719 0.58067 D11 -1.59014 -0.00002 0.00000 0.00585 0.00585 -1.58429 D12 2.48816 0.00000 0.00000 0.00650 0.00651 2.49466 D13 2.76041 0.00005 0.00000 0.00832 0.00832 2.76873 D14 0.59680 0.00002 0.00000 0.00698 0.00698 0.60378 D15 -1.60810 0.00003 0.00000 0.00764 0.00764 -1.60046 D16 -1.49345 0.00004 0.00000 0.00731 0.00730 -1.48615 D17 2.62613 0.00002 0.00000 0.00596 0.00596 2.63208 D18 0.42124 0.00003 0.00000 0.00662 0.00662 0.42785 D19 2.55191 0.00000 0.00000 -0.00404 -0.00403 2.54788 D20 0.47016 0.00002 0.00000 -0.00410 -0.00409 0.46607 D21 -1.60645 0.00001 0.00000 -0.00380 -0.00378 -1.61023 D22 0.91002 0.00000 0.00000 -0.00281 -0.00281 0.90721 D23 -1.09870 -0.00001 0.00000 -0.00284 -0.00284 -1.10154 D24 3.04129 -0.00001 0.00000 -0.00264 -0.00263 3.03865 D25 -1.23995 -0.00003 0.00000 -0.00396 -0.00396 -1.24391 D26 3.03452 -0.00003 0.00000 -0.00399 -0.00399 3.03053 D27 0.89132 -0.00003 0.00000 -0.00378 -0.00378 0.88753 D28 3.08738 0.00002 0.00000 -0.00304 -0.00304 3.08433 D29 1.07866 0.00001 0.00000 -0.00307 -0.00307 1.07559 D30 -1.06454 0.00001 0.00000 -0.00286 -0.00287 -1.06741 D31 1.07487 -0.00001 0.00000 -0.00551 -0.00553 1.06935 D32 3.08227 -0.00001 0.00000 -0.00559 -0.00560 3.07667 D33 -1.14374 -0.00002 0.00000 -0.00560 -0.00561 -1.14935 D34 1.04430 0.00001 0.00000 -0.00043 -0.00043 1.04387 D35 3.13748 0.00000 0.00000 -0.00052 -0.00052 3.13696 D36 -1.05136 0.00000 0.00000 -0.00068 -0.00068 -1.05204 D37 -3.13218 0.00001 0.00000 0.00013 0.00013 -3.13205 D38 -1.03900 0.00001 0.00000 0.00004 0.00004 -1.03896 D39 1.05536 0.00000 0.00000 -0.00012 -0.00012 1.05523 D40 -1.07633 0.00000 0.00000 -0.00015 -0.00015 -1.07647 D41 1.01685 -0.00001 0.00000 -0.00023 -0.00023 1.01662 D42 3.11121 -0.00001 0.00000 -0.00040 -0.00040 3.11081 D43 1.03186 0.00002 0.00000 0.00497 0.00498 1.03683 D44 0.07435 -0.00007 0.00000 -0.04284 -0.04284 0.03151 D45 0.16912 0.00007 0.00000 0.04627 0.04627 0.21539 D46 -1.28910 0.00004 0.00000 -0.00738 -0.00736 -1.29646 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.018168 0.001800 NO RMS Displacement 0.005022 0.001200 NO Predicted change in Energy=-4.546889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086665 2.240966 0.069656 2 1 0 -1.175785 2.389039 1.145849 3 1 0 -0.270703 2.864418 -0.296091 4 1 0 -2.009654 2.564176 -0.406980 5 6 0 -0.806124 0.788734 -0.241094 6 1 0 -0.851144 0.601180 -1.314154 7 6 0 0.524145 0.301695 0.343446 8 1 0 0.711839 0.818698 1.287473 9 6 0 1.700599 0.466488 -0.598834 10 1 0 1.708914 1.504195 -0.942256 11 1 0 1.521673 -0.155341 -1.477669 12 6 0 3.036640 0.113884 0.039543 13 1 0 3.043485 -0.921458 0.377161 14 1 0 3.850485 0.241948 -0.672585 15 1 0 3.241271 0.750497 0.901704 16 8 0 -1.859321 0.001274 0.362313 17 8 0 -2.133328 -1.080790 -0.408338 18 1 0 -1.097005 -1.630817 -0.432154 19 8 0 0.375353 -1.062232 0.799815 20 8 0 0.048439 -1.891477 -0.223847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089981 0.000000 3 H 1.090072 1.767583 0.000000 4 H 1.087913 1.771239 1.768160 0.000000 5 C 1.511372 2.149706 2.144333 2.151324 0.000000 6 H 2.158541 3.058340 2.548648 2.453255 1.090257 7 C 2.535831 2.809024 2.758322 3.478806 1.532485 8 H 2.596255 2.459502 2.767315 3.650258 2.154443 9 C 3.371127 3.874752 3.118935 4.266507 2.552544 10 H 3.063014 3.669416 2.487291 3.903565 2.707199 11 H 3.865220 4.542355 3.705088 4.583930 2.799828 12 C 4.639723 4.913733 4.314697 5.627468 3.911652 13 H 5.210914 5.417795 5.076412 6.188596 4.257521 14 H 5.377960 5.760216 4.899315 6.309082 4.708415 15 H 4.652401 4.717500 4.270520 5.707389 4.205812 16 O 2.387229 2.604337 3.339879 2.680089 1.446864 17 O 3.515401 3.920727 4.364245 3.647064 2.298818 18 H 3.904181 4.319207 4.572574 4.293196 2.444452 19 O 3.685342 3.799611 4.127588 4.505047 2.430115 20 O 4.295543 4.658069 4.767138 4.911428 2.813202 6 7 8 9 10 6 H 0.000000 7 C 2.174568 0.000000 8 H 3.042809 1.092569 0.000000 9 C 2.653529 1.516276 2.158669 0.000000 10 H 2.740007 2.121959 2.536878 1.093090 0.000000 11 H 2.495861 2.126124 3.041478 1.091346 1.753792 12 C 4.145458 2.537768 2.731079 1.522124 2.158646 13 H 4.510776 2.800770 3.048505 2.163862 3.066877 14 H 4.758779 3.478567 3.745072 2.162838 2.500464 15 H 4.656198 2.809955 2.559589 2.169319 2.513238 16 O 2.046179 2.402398 2.852186 3.716619 4.085703 17 O 2.300766 3.088464 3.818220 4.138763 4.661549 18 H 2.412506 2.638994 3.497021 3.500437 4.238123 19 O 2.956366 1.445929 1.972037 2.459569 3.376350 20 O 2.865547 2.314761 3.173205 2.903488 3.847580 11 12 13 14 15 11 H 0.000000 12 C 2.160913 0.000000 13 H 2.518579 1.089020 0.000000 14 H 2.495870 1.088976 1.762591 0.000000 15 H 3.072291 1.091087 1.763433 1.762994 0.000000 16 O 3.852425 4.907881 4.988904 5.807824 5.183466 17 O 3.919051 5.325075 5.238491 6.133962 5.827189 18 H 3.182390 4.511486 4.278065 5.295537 5.125473 19 O 2.706184 3.007277 2.705066 3.993168 3.392617 20 O 2.599356 3.608350 3.205065 4.382741 4.294305 16 17 18 19 20 16 O 0.000000 17 O 1.356409 0.000000 18 H 1.968762 1.173483 0.000000 19 O 2.513210 2.784503 2.002217 0.000000 20 O 2.750571 2.334815 1.193054 1.357351 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094395 2.236008 0.076152 2 1 0 -1.183851 2.380198 1.152843 3 1 0 -0.279267 2.861879 -0.287316 4 1 0 -2.017780 2.559582 -0.399468 5 6 0 -0.811776 0.785266 -0.239631 6 1 0 -0.856404 0.601396 -1.313344 7 6 0 0.519107 0.298060 0.343370 8 1 0 0.705962 0.812027 1.289219 9 6 0 1.695441 0.467794 -0.598182 10 1 0 1.702337 1.506704 -0.937979 11 1 0 1.517494 -0.151214 -1.479205 12 6 0 3.031901 0.114842 0.039126 13 1 0 3.040160 -0.921661 0.373128 14 1 0 3.845649 0.246535 -0.672450 15 1 0 3.235533 0.748728 0.903529 16 8 0 -1.863936 -0.005775 0.360892 17 8 0 -2.136330 -1.085527 -0.413564 18 1 0 -1.099232 -1.634011 -0.439171 19 8 0 0.372179 -1.067660 0.794957 20 8 0 0.046554 -1.893785 -0.231634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2455617 1.3275511 0.9326889 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8728375236 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8608216396 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000248 -0.000172 0.001427 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.833738052 A.U. after 16 cycles NFock= 16 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000767 -0.000000109 0.000002718 2 1 0.000001226 0.000000037 0.000003862 3 1 0.000002425 0.000001211 0.000002370 4 1 0.000000039 0.000002538 0.000002710 5 6 -0.000003597 -0.000008157 -0.000002435 6 1 -0.000001699 0.000000299 0.000000021 7 6 -0.000001310 -0.000012911 -0.000004246 8 1 0.000002146 -0.000003783 0.000002331 9 6 -0.000000773 -0.000000853 -0.000000050 10 1 0.000000518 0.000001394 -0.000000763 11 1 -0.000001467 -0.000000367 -0.000002194 12 6 -0.000000826 -0.000001787 -0.000001665 13 1 -0.000000164 -0.000003276 -0.000002741 14 1 0.000000507 -0.000001372 -0.000003386 15 1 0.000001518 -0.000001711 -0.000000499 16 8 -0.000005206 -0.000050850 -0.000031206 17 8 0.000012820 0.000053800 0.000036052 18 1 0.000002689 0.000013495 -0.000000205 19 8 -0.000021498 -0.000031672 -0.000045379 20 8 0.000013421 0.000044074 0.000044706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053800 RMS 0.000016425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071343 RMS 0.000010387 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.15902 0.00155 0.00194 0.00210 0.00273 Eigenvalues --- 0.00284 0.02122 0.03242 0.03435 0.03592 Eigenvalues --- 0.03762 0.04177 0.04320 0.04436 0.04499 Eigenvalues --- 0.04545 0.04713 0.05496 0.06492 0.07170 Eigenvalues --- 0.07287 0.08445 0.10585 0.11036 0.12104 Eigenvalues --- 0.12310 0.12757 0.13790 0.14391 0.15633 Eigenvalues --- 0.15850 0.17338 0.19354 0.20544 0.21323 Eigenvalues --- 0.23024 0.23587 0.24365 0.25635 0.28018 Eigenvalues --- 0.28502 0.30002 0.30508 0.32172 0.32604 Eigenvalues --- 0.32880 0.33046 0.33071 0.33145 0.33260 Eigenvalues --- 0.33515 0.33749 0.33852 0.41830 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65088 -0.65008 0.24630 -0.24077 0.07480 R7 D43 D46 A35 D44 1 -0.07365 0.06198 0.05641 0.05196 -0.03626 RFO step: Lambda0=1.360532520D-11 Lambda=-3.19499688D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007652 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00000 0.00000 0.00000 2.05977 R2 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R3 2.05586 0.00000 0.00000 0.00000 0.00000 2.05586 R4 2.85608 0.00000 0.00000 0.00000 0.00000 2.85608 R5 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R6 2.89598 0.00000 0.00000 0.00000 0.00000 2.89597 R7 2.73418 -0.00001 0.00000 0.00001 0.00001 2.73418 R8 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R9 2.86535 0.00000 0.00000 0.00000 0.00000 2.86535 R10 2.73241 -0.00001 0.00000 -0.00002 -0.00002 2.73239 R11 2.06564 0.00000 0.00000 0.00001 0.00001 2.06565 R12 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 R13 2.87640 0.00000 0.00000 0.00001 0.00001 2.87640 R14 2.05795 0.00000 0.00000 0.00000 0.00000 2.05795 R15 2.05787 0.00000 0.00000 0.00001 0.00001 2.05787 R16 2.06185 0.00000 0.00000 0.00001 0.00001 2.06186 R17 2.56324 -0.00007 0.00000 -0.00019 -0.00019 2.56306 R18 2.21756 -0.00001 0.00000 -0.00003 -0.00003 2.21753 R19 2.25455 -0.00001 0.00000 0.00002 0.00002 2.25456 R20 2.56502 -0.00007 0.00000 -0.00019 -0.00019 2.56484 A1 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A2 1.89954 0.00000 0.00000 0.00000 0.00000 1.89953 A3 1.92700 0.00000 0.00000 -0.00001 -0.00001 1.92699 A4 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A5 1.91944 0.00000 0.00000 0.00001 0.00001 1.91945 A6 1.93143 0.00000 0.00000 0.00000 0.00000 1.93143 A7 1.93906 0.00000 0.00000 0.00002 0.00002 1.93908 A8 1.96934 0.00000 0.00000 0.00003 0.00003 1.96937 A9 1.87768 0.00000 0.00000 0.00001 0.00001 1.87769 A10 1.93541 0.00000 0.00000 0.00001 0.00001 1.93542 A11 1.86166 0.00000 0.00000 -0.00002 -0.00002 1.86165 A12 1.87530 0.00000 0.00000 -0.00006 -0.00006 1.87524 A13 1.90531 0.00000 0.00000 0.00002 0.00002 1.90533 A14 1.98441 0.00000 0.00000 0.00002 0.00002 1.98444 A15 1.90800 0.00000 0.00000 -0.00006 -0.00006 1.90795 A16 1.93075 0.00000 0.00000 0.00000 0.00000 1.93076 A17 1.76331 0.00000 0.00000 0.00000 0.00000 1.76331 A18 1.95897 0.00000 0.00000 0.00001 0.00001 1.95898 A19 1.88002 0.00000 0.00000 0.00000 0.00000 1.88002 A20 1.88736 0.00000 0.00000 0.00000 0.00000 1.88736 A21 1.97711 0.00000 0.00000 0.00000 0.00000 1.97711 A22 1.86415 0.00000 0.00000 0.00000 0.00000 1.86415 A23 1.92304 0.00000 0.00000 0.00000 0.00000 1.92303 A24 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A25 1.93454 0.00000 0.00000 0.00000 0.00000 1.93454 A26 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.88582 0.00000 0.00000 0.00000 0.00000 1.88582 A29 1.88447 0.00000 0.00000 0.00000 0.00000 1.88447 A30 1.88384 0.00000 0.00000 0.00000 0.00000 1.88384 A31 1.92226 -0.00001 0.00000 -0.00001 -0.00001 1.92225 A32 1.77935 0.00000 0.00000 -0.00004 -0.00004 1.77931 A33 2.81374 0.00001 0.00000 -0.00003 -0.00003 2.81372 A34 1.94232 -0.00002 0.00000 -0.00003 -0.00003 1.94229 A35 1.80229 0.00000 0.00000 0.00000 0.00000 1.80229 D1 3.00489 0.00000 0.00000 -0.00013 -0.00013 3.00476 D2 -1.09221 0.00000 0.00000 -0.00007 -0.00007 -1.09228 D3 0.97321 0.00000 0.00000 -0.00012 -0.00012 0.97309 D4 -1.19241 0.00000 0.00000 -0.00013 -0.00013 -1.19253 D5 0.99368 0.00000 0.00000 -0.00007 -0.00007 0.99361 D6 3.05910 0.00000 0.00000 -0.00012 -0.00012 3.05898 D7 0.90068 0.00000 0.00000 -0.00012 -0.00012 0.90056 D8 3.08677 0.00000 0.00000 -0.00006 -0.00006 3.08670 D9 -1.13100 0.00000 0.00000 -0.00011 -0.00011 -1.13111 D10 0.58067 0.00000 0.00000 0.00008 0.00008 0.58075 D11 -1.58429 0.00000 0.00000 0.00005 0.00005 -1.58424 D12 2.49466 0.00000 0.00000 0.00007 0.00007 2.49473 D13 2.76873 0.00000 0.00000 0.00014 0.00014 2.76887 D14 0.60378 0.00000 0.00000 0.00010 0.00010 0.60388 D15 -1.60046 0.00000 0.00000 0.00012 0.00012 -1.60033 D16 -1.48615 0.00000 0.00000 0.00009 0.00009 -1.48605 D17 2.63208 0.00000 0.00000 0.00006 0.00006 2.63214 D18 0.42785 0.00000 0.00000 0.00008 0.00008 0.42793 D19 2.54788 0.00000 0.00000 -0.00014 -0.00014 2.54774 D20 0.46607 0.00000 0.00000 -0.00015 -0.00015 0.46592 D21 -1.61023 -0.00001 0.00000 -0.00013 -0.00013 -1.61036 D22 0.90721 0.00000 0.00000 -0.00001 -0.00001 0.90720 D23 -1.10154 0.00000 0.00000 -0.00001 -0.00001 -1.10155 D24 3.03865 0.00000 0.00000 -0.00001 -0.00001 3.03864 D25 -1.24391 0.00000 0.00000 -0.00005 -0.00005 -1.24396 D26 3.03053 0.00000 0.00000 -0.00005 -0.00005 3.03048 D27 0.88753 0.00000 0.00000 -0.00005 -0.00005 0.88748 D28 3.08433 0.00000 0.00000 -0.00006 -0.00006 3.08428 D29 1.07559 0.00000 0.00000 -0.00006 -0.00006 1.07553 D30 -1.06741 0.00000 0.00000 -0.00006 -0.00006 -1.06747 D31 1.06935 0.00000 0.00000 0.00001 0.00001 1.06935 D32 3.07667 0.00000 0.00000 0.00001 0.00001 3.07667 D33 -1.14935 0.00000 0.00000 0.00002 0.00002 -1.14934 D34 1.04387 0.00000 0.00000 0.00002 0.00002 1.04388 D35 3.13696 0.00000 0.00000 0.00002 0.00002 3.13697 D36 -1.05204 0.00000 0.00000 0.00001 0.00001 -1.05203 D37 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13202 D38 -1.03896 0.00000 0.00000 0.00002 0.00002 -1.03894 D39 1.05523 0.00000 0.00000 0.00001 0.00001 1.05525 D40 -1.07647 0.00000 0.00000 0.00002 0.00002 -1.07645 D41 1.01662 0.00000 0.00000 0.00001 0.00001 1.01663 D42 3.11081 0.00000 0.00000 0.00001 0.00001 3.11082 D43 1.03683 0.00000 0.00000 -0.00009 -0.00009 1.03675 D44 0.03151 0.00000 0.00000 0.00070 0.00070 0.03220 D45 0.21539 0.00000 0.00000 -0.00063 -0.00063 0.21476 D46 -1.29646 0.00000 0.00000 0.00000 0.00000 -1.29646 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.596818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5325 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4469 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5163 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4459 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0911 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3564 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1735 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1931 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3574 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.3479 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8354 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4089 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5508 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9759 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6627 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.1 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.8348 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.5833 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.8908 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.6654 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.447 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1662 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.6986 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.3204 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6241 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.0303 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.2409 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.7172 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.1377 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.2798 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8078 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.182 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4658 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8408 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7615 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.1531 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0497 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9722 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9361 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.1374 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.9493 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.2156 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.2867 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.2639 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 172.1673 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.5791 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.7608 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -68.3199 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 56.9336 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.2735 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 51.6051 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.8586 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.8015 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 33.2697 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -90.7731 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 142.9337 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 158.6366 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 34.5938 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -91.6995 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -85.1499 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 150.8073 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 24.5141 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 145.983 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 26.704 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -92.2597 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 51.9792 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -63.1136 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 174.102 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -71.2709 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 173.6364 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 50.8519 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 176.7194 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 61.6266 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -61.1579 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 61.269 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 176.28 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -65.853 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8091 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 179.7343 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -60.2775 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.453 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -59.5278 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 60.4604 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.6773 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 58.248 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 178.2362 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 59.4063 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 1.8052 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 12.3409 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -74.2816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086665 2.240966 0.069656 2 1 0 -1.175785 2.389039 1.145849 3 1 0 -0.270703 2.864418 -0.296091 4 1 0 -2.009654 2.564176 -0.406980 5 6 0 -0.806124 0.788734 -0.241094 6 1 0 -0.851144 0.601180 -1.314154 7 6 0 0.524145 0.301695 0.343446 8 1 0 0.711839 0.818698 1.287473 9 6 0 1.700599 0.466488 -0.598834 10 1 0 1.708914 1.504195 -0.942256 11 1 0 1.521673 -0.155341 -1.477669 12 6 0 3.036640 0.113884 0.039543 13 1 0 3.043485 -0.921458 0.377161 14 1 0 3.850485 0.241948 -0.672585 15 1 0 3.241271 0.750497 0.901704 16 8 0 -1.859321 0.001274 0.362313 17 8 0 -2.133328 -1.080790 -0.408338 18 1 0 -1.097005 -1.630817 -0.432154 19 8 0 0.375353 -1.062232 0.799815 20 8 0 0.048439 -1.891477 -0.223847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089981 0.000000 3 H 1.090072 1.767583 0.000000 4 H 1.087913 1.771239 1.768160 0.000000 5 C 1.511372 2.149706 2.144333 2.151324 0.000000 6 H 2.158541 3.058340 2.548648 2.453255 1.090257 7 C 2.535831 2.809024 2.758322 3.478806 1.532485 8 H 2.596255 2.459502 2.767315 3.650258 2.154443 9 C 3.371127 3.874752 3.118935 4.266507 2.552544 10 H 3.063014 3.669416 2.487291 3.903565 2.707199 11 H 3.865220 4.542355 3.705088 4.583930 2.799828 12 C 4.639723 4.913733 4.314697 5.627468 3.911652 13 H 5.210914 5.417795 5.076412 6.188596 4.257521 14 H 5.377960 5.760216 4.899315 6.309082 4.708415 15 H 4.652401 4.717500 4.270520 5.707389 4.205812 16 O 2.387229 2.604337 3.339879 2.680089 1.446864 17 O 3.515401 3.920727 4.364245 3.647064 2.298818 18 H 3.904181 4.319207 4.572574 4.293196 2.444452 19 O 3.685342 3.799611 4.127588 4.505047 2.430115 20 O 4.295543 4.658069 4.767138 4.911428 2.813202 6 7 8 9 10 6 H 0.000000 7 C 2.174568 0.000000 8 H 3.042809 1.092569 0.000000 9 C 2.653529 1.516276 2.158669 0.000000 10 H 2.740007 2.121959 2.536878 1.093090 0.000000 11 H 2.495861 2.126124 3.041478 1.091346 1.753792 12 C 4.145458 2.537768 2.731079 1.522124 2.158646 13 H 4.510776 2.800770 3.048505 2.163862 3.066877 14 H 4.758779 3.478567 3.745072 2.162838 2.500464 15 H 4.656198 2.809955 2.559589 2.169319 2.513238 16 O 2.046179 2.402398 2.852186 3.716619 4.085703 17 O 2.300766 3.088464 3.818220 4.138763 4.661549 18 H 2.412506 2.638994 3.497021 3.500437 4.238123 19 O 2.956366 1.445929 1.972037 2.459569 3.376350 20 O 2.865547 2.314761 3.173205 2.903488 3.847580 11 12 13 14 15 11 H 0.000000 12 C 2.160913 0.000000 13 H 2.518579 1.089020 0.000000 14 H 2.495870 1.088976 1.762591 0.000000 15 H 3.072291 1.091087 1.763433 1.762994 0.000000 16 O 3.852425 4.907881 4.988904 5.807824 5.183466 17 O 3.919051 5.325075 5.238491 6.133962 5.827189 18 H 3.182390 4.511486 4.278065 5.295537 5.125473 19 O 2.706184 3.007277 2.705066 3.993168 3.392617 20 O 2.599356 3.608350 3.205065 4.382741 4.294305 16 17 18 19 20 16 O 0.000000 17 O 1.356409 0.000000 18 H 1.968762 1.173483 0.000000 19 O 2.513210 2.784503 2.002217 0.000000 20 O 2.750571 2.334815 1.193054 1.357351 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094395 2.236008 0.076152 2 1 0 -1.183851 2.380198 1.152843 3 1 0 -0.279267 2.861879 -0.287316 4 1 0 -2.017780 2.559582 -0.399468 5 6 0 -0.811776 0.785266 -0.239631 6 1 0 -0.856404 0.601396 -1.313344 7 6 0 0.519107 0.298060 0.343370 8 1 0 0.705962 0.812027 1.289219 9 6 0 1.695441 0.467794 -0.598182 10 1 0 1.702337 1.506704 -0.937979 11 1 0 1.517494 -0.151214 -1.479205 12 6 0 3.031901 0.114842 0.039126 13 1 0 3.040160 -0.921661 0.373128 14 1 0 3.845649 0.246535 -0.672450 15 1 0 3.235533 0.748728 0.903529 16 8 0 -1.863936 -0.005775 0.360892 17 8 0 -2.136330 -1.085527 -0.413564 18 1 0 -1.099232 -1.634011 -0.439171 19 8 0 0.372179 -1.067660 0.794957 20 8 0 0.046554 -1.893785 -0.231634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2455617 1.3275511 0.9326889 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35680 -19.35353 -19.32478 -19.32084 -10.36604 Alpha occ. eigenvalues -- -10.36315 -10.30299 -10.30256 -10.28481 -1.29686 Alpha occ. eigenvalues -- -1.26483 -1.03794 -0.97759 -0.90863 -0.86684 Alpha occ. eigenvalues -- -0.79941 -0.73572 -0.70348 -0.65989 -0.62672 Alpha occ. eigenvalues -- -0.61807 -0.58844 -0.56169 -0.54910 -0.54086 Alpha occ. eigenvalues -- -0.52122 -0.50299 -0.49931 -0.49589 -0.47727 Alpha occ. eigenvalues -- -0.46036 -0.44344 -0.43890 -0.40310 -0.38148 Alpha occ. eigenvalues -- -0.37107 -0.35386 Alpha virt. eigenvalues -- 0.02547 0.03404 0.03479 0.04561 0.05128 Alpha virt. eigenvalues -- 0.05450 0.05899 0.06756 0.06832 0.07812 Alpha virt. eigenvalues -- 0.07891 0.09651 0.10384 0.10620 0.11033 Alpha virt. eigenvalues -- 0.11474 0.12046 0.12272 0.12870 0.13206 Alpha virt. eigenvalues -- 0.13849 0.13981 0.14271 0.14864 0.15012 Alpha virt. eigenvalues -- 0.15430 0.15544 0.16268 0.17003 0.17709 Alpha virt. eigenvalues -- 0.18028 0.18473 0.19670 0.20007 0.20345 Alpha virt. eigenvalues -- 0.21214 0.21640 0.21903 0.22677 0.23225 Alpha virt. eigenvalues -- 0.24149 0.24418 0.24561 0.24892 0.25442 Alpha virt. eigenvalues -- 0.25888 0.26232 0.26526 0.27677 0.27928 Alpha virt. eigenvalues -- 0.28668 0.29294 0.30034 0.30272 0.30653 Alpha virt. eigenvalues -- 0.30922 0.31355 0.31631 0.32638 0.32849 Alpha virt. eigenvalues -- 0.33338 0.33839 0.34658 0.35304 0.35752 Alpha virt. eigenvalues -- 0.35957 0.36656 0.37015 0.37380 0.37974 Alpha virt. eigenvalues -- 0.38287 0.39043 0.39484 0.39857 0.40332 Alpha virt. eigenvalues -- 0.40705 0.41257 0.41856 0.42207 0.42786 Alpha virt. eigenvalues -- 0.43187 0.43459 0.43735 0.43983 0.44341 Alpha virt. eigenvalues -- 0.45234 0.45338 0.45962 0.46725 0.47059 Alpha virt. eigenvalues -- 0.47587 0.48532 0.49138 0.49307 0.49845 Alpha virt. eigenvalues -- 0.50718 0.51272 0.51627 0.52290 0.52875 Alpha virt. eigenvalues -- 0.53411 0.53858 0.54399 0.54651 0.55135 Alpha virt. eigenvalues -- 0.56401 0.56561 0.57609 0.57877 0.58087 Alpha virt. eigenvalues -- 0.58766 0.59577 0.60257 0.60951 0.61188 Alpha virt. eigenvalues -- 0.61739 0.62691 0.63167 0.63826 0.64995 Alpha virt. eigenvalues -- 0.65514 0.66671 0.67369 0.68523 0.69662 Alpha virt. eigenvalues -- 0.69962 0.70430 0.71476 0.71720 0.73308 Alpha virt. eigenvalues -- 0.74079 0.74658 0.75018 0.75692 0.76177 Alpha virt. eigenvalues -- 0.77273 0.78176 0.78723 0.79026 0.79550 Alpha virt. eigenvalues -- 0.80273 0.81185 0.81921 0.82329 0.83399 Alpha virt. eigenvalues -- 0.83429 0.83665 0.84924 0.85166 0.85874 Alpha virt. eigenvalues -- 0.86225 0.86899 0.87583 0.88645 0.89285 Alpha virt. eigenvalues -- 0.89545 0.90506 0.91204 0.92129 0.92222 Alpha virt. eigenvalues -- 0.93176 0.93873 0.94213 0.95032 0.95520 Alpha virt. eigenvalues -- 0.96227 0.96960 0.97110 0.97996 0.98170 Alpha virt. eigenvalues -- 0.99298 0.99642 1.00919 1.01139 1.02102 Alpha virt. eigenvalues -- 1.02372 1.02848 1.03641 1.04235 1.04612 Alpha virt. eigenvalues -- 1.05820 1.06342 1.07086 1.07345 1.08559 Alpha virt. eigenvalues -- 1.09404 1.10130 1.11024 1.11760 1.11970 Alpha virt. eigenvalues -- 1.12765 1.12822 1.14373 1.14630 1.15796 Alpha virt. eigenvalues -- 1.16646 1.16879 1.18293 1.18841 1.19320 Alpha virt. eigenvalues -- 1.20017 1.21164 1.21793 1.22084 1.24008 Alpha virt. eigenvalues -- 1.24703 1.25683 1.26056 1.26630 1.27277 Alpha virt. eigenvalues -- 1.27819 1.28671 1.29362 1.30160 1.31171 Alpha virt. eigenvalues -- 1.31420 1.32578 1.32987 1.33929 1.33947 Alpha virt. eigenvalues -- 1.35262 1.35406 1.36404 1.38113 1.38573 Alpha virt. eigenvalues -- 1.39652 1.41161 1.41225 1.42269 1.42889 Alpha virt. eigenvalues -- 1.43886 1.44851 1.45083 1.46595 1.47233 Alpha virt. eigenvalues -- 1.47419 1.48851 1.49316 1.49768 1.50389 Alpha virt. eigenvalues -- 1.51333 1.52260 1.53311 1.54363 1.54747 Alpha virt. eigenvalues -- 1.55216 1.55847 1.56936 1.57781 1.58217 Alpha virt. eigenvalues -- 1.58951 1.59367 1.59794 1.60211 1.61215 Alpha virt. eigenvalues -- 1.61949 1.63001 1.64102 1.64252 1.65480 Alpha virt. eigenvalues -- 1.66416 1.66541 1.67739 1.68517 1.68672 Alpha virt. eigenvalues -- 1.69272 1.70058 1.71124 1.72163 1.72727 Alpha virt. eigenvalues -- 1.73621 1.74132 1.75427 1.75715 1.76772 Alpha virt. eigenvalues -- 1.77791 1.78276 1.78698 1.79451 1.79878 Alpha virt. eigenvalues -- 1.81154 1.82434 1.83004 1.84561 1.84998 Alpha virt. eigenvalues -- 1.86370 1.86621 1.87311 1.88122 1.90042 Alpha virt. eigenvalues -- 1.90496 1.91603 1.92539 1.93925 1.95055 Alpha virt. eigenvalues -- 1.96605 1.97367 1.99437 1.99630 2.00533 Alpha virt. eigenvalues -- 2.00933 2.01564 2.04045 2.04929 2.05626 Alpha virt. eigenvalues -- 2.07393 2.07972 2.09338 2.10520 2.11613 Alpha virt. eigenvalues -- 2.12790 2.13559 2.13843 2.15103 2.15641 Alpha virt. eigenvalues -- 2.16378 2.17983 2.19064 2.19836 2.21207 Alpha virt. eigenvalues -- 2.22376 2.23788 2.23989 2.24520 2.26441 Alpha virt. eigenvalues -- 2.27271 2.28619 2.29027 2.31470 2.31769 Alpha virt. eigenvalues -- 2.33241 2.34070 2.35599 2.37773 2.38621 Alpha virt. eigenvalues -- 2.39338 2.40656 2.42483 2.43791 2.45657 Alpha virt. eigenvalues -- 2.47046 2.48879 2.49575 2.50830 2.52991 Alpha virt. eigenvalues -- 2.54344 2.56401 2.58126 2.59568 2.60856 Alpha virt. eigenvalues -- 2.62874 2.64067 2.66944 2.67816 2.71865 Alpha virt. eigenvalues -- 2.72365 2.74976 2.76721 2.77746 2.79402 Alpha virt. eigenvalues -- 2.81676 2.82740 2.84371 2.87502 2.88122 Alpha virt. eigenvalues -- 2.90902 2.91108 2.93872 2.94272 2.97128 Alpha virt. eigenvalues -- 2.97850 2.99220 3.01695 3.05026 3.06871 Alpha virt. eigenvalues -- 3.07524 3.09260 3.09412 3.12251 3.12606 Alpha virt. eigenvalues -- 3.15816 3.18959 3.19725 3.20218 3.21376 Alpha virt. eigenvalues -- 3.22979 3.25017 3.27126 3.27580 3.28751 Alpha virt. eigenvalues -- 3.28760 3.31206 3.32448 3.34816 3.37167 Alpha virt. eigenvalues -- 3.37752 3.38912 3.40057 3.42513 3.44256 Alpha virt. eigenvalues -- 3.44721 3.45210 3.46926 3.47563 3.48743 Alpha virt. eigenvalues -- 3.49150 3.50432 3.52089 3.53205 3.54383 Alpha virt. eigenvalues -- 3.56018 3.57474 3.58730 3.59886 3.60854 Alpha virt. eigenvalues -- 3.62178 3.63839 3.65104 3.66233 3.67283 Alpha virt. eigenvalues -- 3.67640 3.68473 3.69745 3.71252 3.72572 Alpha virt. eigenvalues -- 3.74298 3.74818 3.75669 3.77221 3.78268 Alpha virt. eigenvalues -- 3.79671 3.80075 3.82682 3.85648 3.87170 Alpha virt. eigenvalues -- 3.87892 3.90050 3.91323 3.94190 3.95943 Alpha virt. eigenvalues -- 3.97056 3.97677 3.98684 3.99349 4.01150 Alpha virt. eigenvalues -- 4.01856 4.02128 4.03669 4.04604 4.05319 Alpha virt. eigenvalues -- 4.05755 4.06433 4.08291 4.09258 4.10357 Alpha virt. eigenvalues -- 4.12253 4.14053 4.17210 4.17784 4.18875 Alpha virt. eigenvalues -- 4.20251 4.21642 4.22838 4.24988 4.27383 Alpha virt. eigenvalues -- 4.27432 4.29556 4.30818 4.33016 4.33893 Alpha virt. eigenvalues -- 4.35600 4.37505 4.38666 4.40508 4.42516 Alpha virt. eigenvalues -- 4.43847 4.44721 4.46399 4.47962 4.51792 Alpha virt. eigenvalues -- 4.53246 4.54150 4.54694 4.56875 4.59045 Alpha virt. eigenvalues -- 4.59241 4.61257 4.62455 4.63197 4.64093 Alpha virt. eigenvalues -- 4.65367 4.66454 4.68176 4.70182 4.71521 Alpha virt. eigenvalues -- 4.72397 4.73773 4.76325 4.77302 4.80302 Alpha virt. eigenvalues -- 4.81996 4.83458 4.85401 4.86710 4.87963 Alpha virt. eigenvalues -- 4.88618 4.91368 4.94148 4.95227 4.96537 Alpha virt. eigenvalues -- 4.99206 5.00297 5.00973 5.04513 5.04885 Alpha virt. eigenvalues -- 5.05823 5.07408 5.09026 5.10195 5.12343 Alpha virt. eigenvalues -- 5.12861 5.14341 5.16354 5.17868 5.19193 Alpha virt. eigenvalues -- 5.21851 5.22683 5.23712 5.25948 5.26134 Alpha virt. eigenvalues -- 5.28083 5.31052 5.33556 5.35234 5.38684 Alpha virt. eigenvalues -- 5.39932 5.42640 5.43877 5.45573 5.51719 Alpha virt. eigenvalues -- 5.52646 5.55055 5.57404 5.58716 5.61098 Alpha virt. eigenvalues -- 5.64810 5.69597 5.71031 5.73451 5.75087 Alpha virt. eigenvalues -- 5.77264 5.79618 5.83570 5.86571 5.87886 Alpha virt. eigenvalues -- 5.92171 5.93383 5.94786 5.95938 5.99162 Alpha virt. eigenvalues -- 5.99809 6.02587 6.08152 6.12410 6.14448 Alpha virt. eigenvalues -- 6.18710 6.22311 6.23875 6.28116 6.30644 Alpha virt. eigenvalues -- 6.36661 6.38370 6.42901 6.45843 6.46896 Alpha virt. eigenvalues -- 6.49299 6.52046 6.54411 6.54614 6.56958 Alpha virt. eigenvalues -- 6.57831 6.60591 6.62990 6.66453 6.68673 Alpha virt. eigenvalues -- 6.72252 6.73936 6.75976 6.78289 6.87171 Alpha virt. eigenvalues -- 6.90849 6.92229 6.94512 7.00498 7.01459 Alpha virt. eigenvalues -- 7.02717 7.03094 7.07218 7.08709 7.09820 Alpha virt. eigenvalues -- 7.12476 7.13872 7.15099 7.18451 7.21656 Alpha virt. eigenvalues -- 7.29397 7.33977 7.39074 7.39626 7.49084 Alpha virt. eigenvalues -- 7.52002 7.54093 7.64028 7.80384 7.82503 Alpha virt. eigenvalues -- 7.87881 8.00678 8.11655 8.36430 8.47308 Alpha virt. eigenvalues -- 8.61368 14.27747 14.79476 15.32300 15.62412 Alpha virt. eigenvalues -- 17.40571 17.49565 18.12507 18.47482 18.99985 Beta occ. eigenvalues -- -19.35148 -19.34842 -19.31569 -19.31177 -10.36615 Beta occ. eigenvalues -- -10.36315 -10.30298 -10.30256 -10.28480 -1.28125 Beta occ. eigenvalues -- -1.24851 -1.02240 -0.95758 -0.90369 -0.86296 Beta occ. eigenvalues -- -0.79697 -0.73190 -0.69885 -0.64618 -0.61881 Beta occ. eigenvalues -- -0.60457 -0.57948 -0.55597 -0.53661 -0.53137 Beta occ. eigenvalues -- -0.50702 -0.49503 -0.49447 -0.47167 -0.46201 Beta occ. eigenvalues -- -0.45915 -0.44137 -0.43585 -0.39388 -0.36131 Beta occ. eigenvalues -- -0.33384 Beta virt. eigenvalues -- -0.09064 0.02543 0.03403 0.03485 0.04560 Beta virt. eigenvalues -- 0.05121 0.05459 0.05915 0.06770 0.06795 Beta virt. eigenvalues -- 0.07814 0.07903 0.09737 0.10412 0.10796 Beta virt. eigenvalues -- 0.11047 0.11547 0.12160 0.12306 0.12885 Beta virt. eigenvalues -- 0.13257 0.13987 0.14004 0.14476 0.14869 Beta virt. eigenvalues -- 0.15133 0.15555 0.15643 0.16342 0.17032 Beta virt. eigenvalues -- 0.17910 0.18121 0.18645 0.19686 0.20172 Beta virt. eigenvalues -- 0.20394 0.21303 0.21661 0.22142 0.22773 Beta virt. eigenvalues -- 0.23239 0.24214 0.24441 0.24626 0.24946 Beta virt. eigenvalues -- 0.25447 0.25963 0.26283 0.26571 0.27725 Beta virt. eigenvalues -- 0.28001 0.28703 0.29353 0.30105 0.30331 Beta virt. eigenvalues -- 0.30712 0.30945 0.31385 0.31670 0.32640 Beta virt. eigenvalues -- 0.32919 0.33356 0.33918 0.34740 0.35335 Beta virt. eigenvalues -- 0.35869 0.36006 0.36692 0.37084 0.37396 Beta virt. eigenvalues -- 0.38108 0.38464 0.39053 0.39597 0.40007 Beta virt. eigenvalues -- 0.40390 0.40845 0.41281 0.41893 0.42268 Beta virt. eigenvalues -- 0.42836 0.43236 0.43507 0.44019 0.44049 Beta virt. eigenvalues -- 0.44422 0.45299 0.45385 0.46047 0.46758 Beta virt. eigenvalues -- 0.47146 0.47612 0.48573 0.49199 0.49419 Beta virt. eigenvalues -- 0.49987 0.50822 0.51303 0.51720 0.52365 Beta virt. eigenvalues -- 0.53009 0.53416 0.53883 0.54455 0.54699 Beta virt. eigenvalues -- 0.55152 0.56439 0.56589 0.57706 0.57915 Beta virt. eigenvalues -- 0.58173 0.58797 0.59619 0.60341 0.60980 Beta virt. eigenvalues -- 0.61271 0.61798 0.62747 0.63218 0.63949 Beta virt. eigenvalues -- 0.65032 0.65613 0.66787 0.67526 0.68619 Beta virt. eigenvalues -- 0.69722 0.69991 0.70464 0.71519 0.71763 Beta virt. eigenvalues -- 0.73326 0.74090 0.74702 0.75052 0.75773 Beta virt. eigenvalues -- 0.76237 0.77359 0.78250 0.78785 0.79064 Beta virt. eigenvalues -- 0.79566 0.80307 0.81227 0.81950 0.82373 Beta virt. eigenvalues -- 0.83441 0.83523 0.83738 0.84980 0.85216 Beta virt. eigenvalues -- 0.85950 0.86279 0.86931 0.87676 0.88673 Beta virt. eigenvalues -- 0.89332 0.89635 0.90644 0.91244 0.92249 Beta virt. eigenvalues -- 0.92320 0.93250 0.93912 0.94315 0.95083 Beta virt. eigenvalues -- 0.95592 0.96323 0.97033 0.97131 0.98174 Beta virt. eigenvalues -- 0.98234 0.99361 0.99727 1.01059 1.01251 Beta virt. eigenvalues -- 1.02161 1.02453 1.02905 1.03684 1.04321 Beta virt. eigenvalues -- 1.04684 1.05860 1.06442 1.07178 1.07383 Beta virt. eigenvalues -- 1.08616 1.09435 1.10178 1.11071 1.11784 Beta virt. eigenvalues -- 1.12015 1.12799 1.12871 1.14449 1.14687 Beta virt. eigenvalues -- 1.15838 1.16699 1.16981 1.18379 1.18899 Beta virt. eigenvalues -- 1.19388 1.20074 1.21192 1.21838 1.22166 Beta virt. eigenvalues -- 1.24059 1.24749 1.25697 1.26124 1.26774 Beta virt. eigenvalues -- 1.27334 1.27912 1.28734 1.29420 1.30242 Beta virt. eigenvalues -- 1.31214 1.31458 1.32647 1.33179 1.33995 Beta virt. eigenvalues -- 1.34080 1.35315 1.35463 1.36482 1.38242 Beta virt. eigenvalues -- 1.38633 1.39725 1.41243 1.41277 1.42379 Beta virt. eigenvalues -- 1.43032 1.43954 1.44916 1.45238 1.46705 Beta virt. eigenvalues -- 1.47285 1.47458 1.48909 1.49395 1.49887 Beta virt. eigenvalues -- 1.50479 1.51399 1.52309 1.53436 1.54403 Beta virt. eigenvalues -- 1.54782 1.55278 1.55922 1.56984 1.57823 Beta virt. eigenvalues -- 1.58321 1.59055 1.59438 1.59860 1.60291 Beta virt. eigenvalues -- 1.61248 1.62026 1.63069 1.64168 1.64292 Beta virt. eigenvalues -- 1.65541 1.66520 1.66665 1.67817 1.68558 Beta virt. eigenvalues -- 1.68802 1.69349 1.70153 1.71257 1.72238 Beta virt. eigenvalues -- 1.72860 1.73695 1.74256 1.75511 1.75796 Beta virt. eigenvalues -- 1.76922 1.77899 1.78369 1.78801 1.79621 Beta virt. eigenvalues -- 1.79963 1.81289 1.82555 1.83348 1.84680 Beta virt. eigenvalues -- 1.85136 1.86499 1.86768 1.87437 1.88282 Beta virt. eigenvalues -- 1.90185 1.90603 1.91701 1.92669 1.94008 Beta virt. eigenvalues -- 1.95174 1.96744 1.97483 1.99536 1.99724 Beta virt. eigenvalues -- 2.00682 2.01071 2.01705 2.04182 2.05047 Beta virt. eigenvalues -- 2.05726 2.07599 2.08145 2.09394 2.10641 Beta virt. eigenvalues -- 2.11670 2.12863 2.13732 2.13932 2.15244 Beta virt. eigenvalues -- 2.15897 2.16504 2.18173 2.19208 2.20141 Beta virt. eigenvalues -- 2.21412 2.22534 2.24015 2.24144 2.24665 Beta virt. eigenvalues -- 2.26692 2.27522 2.28954 2.29150 2.31720 Beta virt. eigenvalues -- 2.31996 2.33488 2.34485 2.35762 2.38022 Beta virt. eigenvalues -- 2.39180 2.39604 2.40938 2.42947 2.44087 Beta virt. eigenvalues -- 2.45949 2.47463 2.49091 2.49890 2.51089 Beta virt. eigenvalues -- 2.53176 2.54583 2.56668 2.58367 2.59866 Beta virt. eigenvalues -- 2.61273 2.63456 2.64377 2.67272 2.68258 Beta virt. eigenvalues -- 2.72152 2.72830 2.75278 2.77194 2.78116 Beta virt. eigenvalues -- 2.79918 2.81941 2.83080 2.84688 2.87972 Beta virt. eigenvalues -- 2.88401 2.91310 2.91403 2.94206 2.94636 Beta virt. eigenvalues -- 2.97367 2.98194 2.99564 3.02023 3.05214 Beta virt. eigenvalues -- 3.07168 3.07786 3.09598 3.09818 3.12556 Beta virt. eigenvalues -- 3.12871 3.16027 3.19241 3.20230 3.20387 Beta virt. eigenvalues -- 3.21707 3.23043 3.25149 3.27251 3.27791 Beta virt. eigenvalues -- 3.29046 3.29142 3.31515 3.32638 3.35046 Beta virt. eigenvalues -- 3.37315 3.37843 3.39125 3.40452 3.42644 Beta virt. eigenvalues -- 3.44372 3.44787 3.45283 3.47228 3.47658 Beta virt. eigenvalues -- 3.48840 3.49203 3.50617 3.52219 3.53347 Beta virt. eigenvalues -- 3.54494 3.56122 3.57525 3.58818 3.59997 Beta virt. eigenvalues -- 3.61004 3.62272 3.63887 3.65163 3.66302 Beta virt. eigenvalues -- 3.67385 3.67702 3.68507 3.69833 3.71303 Beta virt. eigenvalues -- 3.72614 3.74360 3.74880 3.75746 3.77296 Beta virt. eigenvalues -- 3.78348 3.79693 3.80151 3.82749 3.85696 Beta virt. eigenvalues -- 3.87204 3.87936 3.90090 3.91385 3.94213 Beta virt. eigenvalues -- 3.95983 3.97059 3.97782 3.98708 3.99366 Beta virt. eigenvalues -- 4.01204 4.01917 4.02158 4.03707 4.04689 Beta virt. eigenvalues -- 4.05357 4.05711 4.06437 4.08279 4.09410 Beta virt. eigenvalues -- 4.10527 4.12297 4.14126 4.17323 4.17841 Beta virt. eigenvalues -- 4.18794 4.20322 4.21634 4.22881 4.25170 Beta virt. eigenvalues -- 4.27407 4.27635 4.29651 4.30901 4.33115 Beta virt. eigenvalues -- 4.33948 4.35630 4.37638 4.39208 4.40539 Beta virt. eigenvalues -- 4.42744 4.44207 4.45106 4.46483 4.47996 Beta virt. eigenvalues -- 4.51915 4.53249 4.54302 4.54740 4.57198 Beta virt. eigenvalues -- 4.59095 4.59360 4.61393 4.62584 4.63394 Beta virt. eigenvalues -- 4.64251 4.65552 4.66615 4.68349 4.70301 Beta virt. eigenvalues -- 4.71672 4.72923 4.74118 4.76430 4.77434 Beta virt. eigenvalues -- 4.80437 4.82008 4.83601 4.85558 4.87028 Beta virt. eigenvalues -- 4.88522 4.88704 4.91465 4.94157 4.95259 Beta virt. eigenvalues -- 4.96710 4.99285 5.00473 5.01131 5.04618 Beta virt. eigenvalues -- 5.04936 5.05974 5.07504 5.09081 5.10279 Beta virt. eigenvalues -- 5.12433 5.12922 5.14433 5.16407 5.17981 Beta virt. eigenvalues -- 5.19309 5.22016 5.22816 5.23758 5.26104 Beta virt. eigenvalues -- 5.26396 5.28158 5.31166 5.33586 5.35291 Beta virt. eigenvalues -- 5.38744 5.39985 5.42664 5.43945 5.45616 Beta virt. eigenvalues -- 5.51814 5.52744 5.55086 5.57487 5.58792 Beta virt. eigenvalues -- 5.61340 5.64893 5.69749 5.71439 5.74262 Beta virt. eigenvalues -- 5.76104 5.77347 5.79839 5.84007 5.86784 Beta virt. eigenvalues -- 5.87953 5.92423 5.93448 5.94884 5.96229 Beta virt. eigenvalues -- 5.99319 5.99860 6.03000 6.08580 6.12917 Beta virt. eigenvalues -- 6.15349 6.19460 6.22901 6.24934 6.28788 Beta virt. eigenvalues -- 6.31521 6.37239 6.38938 6.43832 6.46839 Beta virt. eigenvalues -- 6.47367 6.49851 6.52362 6.54837 6.55715 Beta virt. eigenvalues -- 6.57831 6.58591 6.61093 6.64114 6.67041 Beta virt. eigenvalues -- 6.69463 6.73420 6.75107 6.76981 6.79708 Beta virt. eigenvalues -- 6.88381 6.91851 6.94148 6.96742 7.01983 Beta virt. eigenvalues -- 7.03761 7.04004 7.04944 7.08913 7.10170 Beta virt. eigenvalues -- 7.11457 7.13298 7.15003 7.16080 7.20052 Beta virt. eigenvalues -- 7.23737 7.31214 7.35761 7.40782 7.41418 Beta virt. eigenvalues -- 7.50682 7.53747 7.55731 7.66062 7.81341 Beta virt. eigenvalues -- 7.83380 7.89246 8.02123 8.13340 8.37057 Beta virt. eigenvalues -- 8.47911 8.63185 14.28964 14.80593 15.33119 Beta virt. eigenvalues -- 15.63174 17.40577 17.49575 18.12516 18.47502 Beta virt. eigenvalues -- 18.99994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.218532 0.435567 0.370105 0.450345 -0.272701 -0.163749 2 H 0.435567 0.411336 -0.017301 0.011297 -0.038739 -0.022316 3 H 0.370105 -0.017301 0.356876 -0.007258 -0.011280 -0.002311 4 H 0.450345 0.011297 -0.007258 0.376795 -0.040487 -0.019195 5 C -0.272701 -0.038739 -0.011280 -0.040487 6.333777 0.371903 6 H -0.163749 -0.022316 -0.002311 -0.019195 0.371903 0.579277 7 C 0.065822 -0.015550 -0.032303 0.008584 -0.533338 -0.083771 8 H -0.048390 -0.023707 0.006566 -0.002667 -0.108829 0.038377 9 C -0.018509 0.000490 0.020021 -0.004203 0.034169 0.012144 10 H 0.004232 0.002644 -0.000889 0.001135 -0.038781 -0.005556 11 H 0.002302 0.000951 0.002940 -0.000841 -0.023096 -0.020316 12 C 0.012963 0.000677 0.000744 0.000105 -0.039183 0.001132 13 H 0.000212 -0.000042 -0.000059 0.000027 -0.002382 0.000168 14 H 0.000505 0.000110 -0.000032 0.000002 0.001866 -0.000885 15 H 0.001229 0.000216 0.000063 0.000042 0.006300 0.000075 16 O 0.060948 0.020722 -0.007343 0.029233 -0.210377 -0.125557 17 O -0.015864 -0.005058 0.002227 -0.002662 -0.044323 -0.028631 18 H 0.011595 0.000478 -0.000050 0.000223 -0.017446 0.009661 19 O -0.002311 -0.000473 0.002710 -0.001279 0.152913 0.021948 20 O -0.000719 -0.001535 0.001859 -0.001408 0.028917 0.017461 7 8 9 10 11 12 1 C 0.065822 -0.048390 -0.018509 0.004232 0.002302 0.012963 2 H -0.015550 -0.023707 0.000490 0.002644 0.000951 0.000677 3 H -0.032303 0.006566 0.020021 -0.000889 0.002940 0.000744 4 H 0.008584 -0.002667 -0.004203 0.001135 -0.000841 0.000105 5 C -0.533338 -0.108829 0.034169 -0.038781 -0.023096 -0.039183 6 H -0.083771 0.038377 0.012144 -0.005556 -0.020316 0.001132 7 C 6.705225 0.173255 -0.336179 0.018599 -0.072861 0.029203 8 H 0.173255 0.644847 -0.085600 0.011708 -0.005645 -0.022611 9 C -0.336179 -0.085600 5.990466 0.280711 0.517283 -0.012827 10 H 0.018599 0.011708 0.280711 0.463495 -0.052892 -0.041059 11 H -0.072861 -0.005645 0.517283 -0.052892 0.499837 -0.054278 12 C 0.029203 -0.022611 -0.012827 -0.041059 -0.054278 5.964789 13 H -0.043336 -0.003168 0.021739 0.006248 -0.006503 0.378617 14 H -0.010754 -0.000671 -0.030991 -0.009046 0.011297 0.419811 15 H 0.005430 -0.013453 0.015321 -0.003837 -0.007226 0.395154 16 O 0.151098 0.003540 -0.012967 0.004678 0.001803 -0.000285 17 O 0.023197 -0.005301 0.002841 0.001141 -0.004928 0.004700 18 H -0.020283 -0.001990 0.015145 0.000958 -0.005075 0.006958 19 O -0.447356 0.022158 0.063098 -0.013872 -0.007511 0.007978 20 O -0.138595 -0.015063 -0.025955 0.004850 -0.002920 0.015859 13 14 15 16 17 18 1 C 0.000212 0.000505 0.001229 0.060948 -0.015864 0.011595 2 H -0.000042 0.000110 0.000216 0.020722 -0.005058 0.000478 3 H -0.000059 -0.000032 0.000063 -0.007343 0.002227 -0.000050 4 H 0.000027 0.000002 0.000042 0.029233 -0.002662 0.000223 5 C -0.002382 0.001866 0.006300 -0.210377 -0.044323 -0.017446 6 H 0.000168 -0.000885 0.000075 -0.125557 -0.028631 0.009661 7 C -0.043336 -0.010754 0.005430 0.151098 0.023197 -0.020283 8 H -0.003168 -0.000671 -0.013453 0.003540 -0.005301 -0.001990 9 C 0.021739 -0.030991 0.015321 -0.012967 0.002841 0.015145 10 H 0.006248 -0.009046 -0.003837 0.004678 0.001141 0.000958 11 H -0.006503 0.011297 -0.007226 0.001803 -0.004928 -0.005075 12 C 0.378617 0.419811 0.395154 -0.000285 0.004700 0.006958 13 H 0.338942 -0.001933 0.009417 -0.000398 0.000231 0.001070 14 H -0.001933 0.373034 -0.008811 -0.000343 0.000265 0.000223 15 H 0.009417 -0.008811 0.355228 -0.000404 0.000253 0.000334 16 O -0.000398 -0.000343 -0.000404 8.710688 -0.275466 0.015540 17 O 0.000231 0.000265 0.000253 -0.275466 8.863057 0.078912 18 H 0.001070 0.000223 0.000334 0.015540 0.078912 0.502267 19 O 0.009805 0.004367 -0.006576 -0.002688 0.037943 0.027209 20 O 0.011048 0.001910 -0.000785 0.033343 -0.214511 0.050195 19 20 1 C -0.002311 -0.000719 2 H -0.000473 -0.001535 3 H 0.002710 0.001859 4 H -0.001279 -0.001408 5 C 0.152913 0.028917 6 H 0.021948 0.017461 7 C -0.447356 -0.138595 8 H 0.022158 -0.015063 9 C 0.063098 -0.025955 10 H -0.013872 0.004850 11 H -0.007511 -0.002920 12 C 0.007978 0.015859 13 H 0.009805 0.011048 14 H 0.004367 0.001910 15 H -0.006576 -0.000785 16 O -0.002688 0.033343 17 O 0.037943 -0.214511 18 H 0.027209 0.050195 19 O 8.871795 -0.305880 20 O -0.305880 8.986079 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004023 0.002471 -0.002601 0.001680 0.004301 -0.003592 2 H 0.002471 -0.002459 0.001652 -0.001837 0.000708 0.000102 3 H -0.002601 0.001652 0.002098 -0.004255 0.005589 -0.000039 4 H 0.001680 -0.001837 -0.004255 0.012256 -0.013982 -0.000084 5 C 0.004301 0.000708 0.005589 -0.013982 0.009275 -0.004448 6 H -0.003592 0.000102 -0.000039 -0.000084 -0.004448 0.004052 7 C -0.003359 -0.000817 0.000666 -0.000733 -0.004061 0.004402 8 H -0.002868 0.001242 -0.000271 -0.000137 0.003099 0.000951 9 C -0.002950 0.000048 -0.000298 -0.000158 0.004690 0.000891 10 H 0.002162 0.000004 -0.000776 0.000956 -0.009224 0.000599 11 H -0.001451 0.000001 0.000248 -0.000530 0.008759 -0.000225 12 C 0.000627 -0.000026 -0.000110 0.000287 -0.003138 0.000224 13 H 0.000185 0.000066 -0.000033 0.000004 -0.000845 0.000122 14 H 0.000025 -0.000013 -0.000002 0.000035 -0.000128 0.000041 15 H -0.000031 -0.000051 0.000043 0.000016 0.000402 -0.000063 16 O 0.002289 -0.001668 -0.002157 0.010068 -0.011196 -0.001648 17 O 0.001650 0.000213 0.000308 -0.001481 -0.008371 -0.000551 18 H -0.002768 -0.000062 -0.000035 -0.000349 0.008727 -0.000749 19 O 0.001656 -0.000018 -0.000287 0.000987 -0.013121 -0.001918 20 O -0.000531 0.000055 0.000234 -0.000820 0.008394 0.004819 7 8 9 10 11 12 1 C -0.003359 -0.002868 -0.002950 0.002162 -0.001451 0.000627 2 H -0.000817 0.001242 0.000048 0.000004 0.000001 -0.000026 3 H 0.000666 -0.000271 -0.000298 -0.000776 0.000248 -0.000110 4 H -0.000733 -0.000137 -0.000158 0.000956 -0.000530 0.000287 5 C -0.004061 0.003099 0.004690 -0.009224 0.008759 -0.003138 6 H 0.004402 0.000951 0.000891 0.000599 -0.000225 0.000224 7 C -0.008018 -0.000545 0.005067 0.000374 -0.003927 0.003572 8 H -0.000545 -0.004369 0.001866 -0.000956 -0.000018 -0.000098 9 C 0.005067 0.001866 -0.003623 -0.002398 0.000475 -0.001206 10 H 0.000374 -0.000956 -0.002398 0.017346 -0.010208 0.001677 11 H -0.003927 -0.000018 0.000475 -0.010208 0.009717 -0.001625 12 C 0.003572 -0.000098 -0.001206 0.001677 -0.001625 0.000720 13 H 0.000393 -0.000322 0.000968 0.001991 -0.001679 0.000402 14 H 0.002309 0.000276 -0.001340 0.000359 -0.000658 0.000277 15 H -0.000598 -0.000090 0.000836 -0.001872 0.000975 -0.000520 16 O -0.010084 0.002205 0.000977 0.000068 -0.000452 -0.000274 17 O 0.020979 -0.000410 -0.000708 0.000706 -0.000319 0.000872 18 H -0.004470 -0.001484 -0.003690 0.000038 -0.000905 0.000419 19 O 0.013368 0.005391 -0.006887 -0.003370 0.003261 -0.002336 20 O -0.008554 0.001839 0.004398 0.001672 -0.002044 0.000454 13 14 15 16 17 18 1 C 0.000185 0.000025 -0.000031 0.002289 0.001650 -0.002768 2 H 0.000066 -0.000013 -0.000051 -0.001668 0.000213 -0.000062 3 H -0.000033 -0.000002 0.000043 -0.002157 0.000308 -0.000035 4 H 0.000004 0.000035 0.000016 0.010068 -0.001481 -0.000349 5 C -0.000845 -0.000128 0.000402 -0.011196 -0.008371 0.008727 6 H 0.000122 0.000041 -0.000063 -0.001648 -0.000551 -0.000749 7 C 0.000393 0.002309 -0.000598 -0.010084 0.020979 -0.004470 8 H -0.000322 0.000276 -0.000090 0.002205 -0.000410 -0.001484 9 C 0.000968 -0.001340 0.000836 0.000977 -0.000708 -0.003690 10 H 0.001991 0.000359 -0.001872 0.000068 0.000706 0.000038 11 H -0.001679 -0.000658 0.000975 -0.000452 -0.000319 -0.000905 12 C 0.000402 0.000277 -0.000520 -0.000274 0.000872 0.000419 13 H 0.002081 -0.000487 -0.000811 -0.000120 0.000097 0.000196 14 H -0.000487 -0.001401 0.000823 0.000018 0.000077 0.000002 15 H -0.000811 0.000823 0.000570 0.000001 0.000006 0.000002 16 O -0.000120 0.000018 0.000001 0.276594 -0.075673 -0.002788 17 O 0.000097 0.000077 0.000006 -0.075673 0.450004 0.022719 18 H 0.000196 0.000002 0.000002 -0.002788 0.022719 -0.109597 19 O -0.003437 -0.000514 0.000862 -0.026225 0.024951 -0.006157 20 O 0.001042 0.000005 -0.000230 0.017805 -0.075377 0.031253 19 20 1 C 0.001656 -0.000531 2 H -0.000018 0.000055 3 H -0.000287 0.000234 4 H 0.000987 -0.000820 5 C -0.013121 0.008394 6 H -0.001918 0.004819 7 C 0.013368 -0.008554 8 H 0.005391 0.001839 9 C -0.006887 0.004398 10 H -0.003370 0.001672 11 H 0.003261 -0.002044 12 C -0.002336 0.000454 13 H -0.003437 0.001042 14 H -0.000514 0.000005 15 H 0.000862 -0.000230 16 O -0.026225 0.017805 17 O 0.024951 -0.075377 18 H -0.006157 0.031253 19 O 0.267064 -0.080212 20 O -0.080212 0.457514 Mulliken charges and spin densities: 1 2 1 C -1.112114 0.000918 2 H 0.240231 -0.000390 3 H 0.314716 -0.000024 4 H 0.202211 0.001924 5 C 0.451118 -0.014572 6 H 0.420143 0.002886 7 C 0.553914 0.005964 8 H 0.436644 0.005302 9 C -0.446196 -0.003044 10 H 0.365534 -0.000853 11 H 0.227679 -0.000608 12 C -1.068447 0.000196 13 H 0.280295 -0.000186 14 H 0.250075 -0.000297 15 H 0.252031 0.000268 16 O -0.395762 0.177743 17 O -0.418023 0.359693 18 H 0.324076 -0.069698 19 O -0.433977 0.173060 20 O -0.444148 0.361717 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.354955 0.002427 5 C 0.871261 -0.011685 7 C 0.990558 0.011266 9 C 0.147018 -0.004505 12 C -0.286046 -0.000018 16 O -0.395762 0.177743 17 O -0.093948 0.289994 19 O -0.433977 0.173060 20 O -0.444148 0.361717 Electronic spatial extent (au): = 1302.2207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9718 Y= 3.7976 Z= -0.8432 Tot= 4.3613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8022 YY= -55.3112 ZZ= -54.4688 XY= -1.5692 XZ= 0.4651 YZ= 1.0121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9415 YY= 0.5495 ZZ= 1.3920 XY= -1.5692 XZ= 0.4651 YZ= 1.0121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6218 YYY= -2.8475 ZZZ= 1.4964 XYY= -7.6593 XXY= 2.0372 XXZ= -1.8952 XZZ= -3.3970 YZZ= -2.0506 YYZ= -0.9442 XYZ= 0.4672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -990.7917 YYYY= -552.7557 ZZZZ= -141.5372 XXXY= -12.2271 XXXZ= -3.5355 YYYX= 6.0548 YYYZ= 1.5349 ZZZX= 1.5243 ZZZY= 5.5617 XXYY= -248.7040 XXZZ= -183.9082 YYZZ= -112.9288 XXYZ= -2.6463 YYXZ= 2.9338 ZZXY= 2.4123 N-N= 5.198608216396D+02 E-N=-2.206203065508D+03 KE= 4.949918563293D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00007 -0.08091 -0.02887 -0.02699 2 H(1) -0.00006 -0.27133 -0.09682 -0.09051 3 H(1) 0.00017 0.77701 0.27726 0.25918 4 H(1) 0.00023 1.02772 0.36671 0.34281 5 C(13) -0.00090 -1.01385 -0.36177 -0.33819 6 H(1) -0.00001 -0.05327 -0.01901 -0.01777 7 C(13) 0.00203 2.27774 0.81275 0.75977 8 H(1) -0.00039 -1.76541 -0.62994 -0.58888 9 C(13) -0.00190 -2.13635 -0.76230 -0.71261 10 H(1) 0.00002 0.09778 0.03489 0.03262 11 H(1) 0.00011 0.48440 0.17285 0.16158 12 C(13) 0.00110 1.23749 0.44157 0.41278 13 H(1) 0.00003 0.14897 0.05316 0.04969 14 H(1) 0.00002 0.09738 0.03475 0.03248 15 H(1) -0.00002 -0.08031 -0.02866 -0.02679 16 O(17) 0.02596 -15.73927 -5.61616 -5.25006 17 O(17) -0.00563 3.41048 1.21694 1.13761 18 H(1) -0.02508 -112.12435 -40.00876 -37.40066 19 O(17) 0.02714 -16.44978 -5.86969 -5.48706 20 O(17) -0.00687 4.16747 1.48706 1.39012 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002419 0.006638 -0.004219 2 Atom -0.002377 0.004688 -0.002311 3 Atom -0.001127 0.002948 -0.001820 4 Atom -0.002605 0.005499 -0.002894 5 Atom -0.001959 0.006814 -0.004855 6 Atom -0.001740 0.001847 -0.000107 7 Atom 0.004323 0.003270 -0.007593 8 Atom -0.001520 0.006712 -0.005192 9 Atom -0.000868 0.000235 0.000633 10 Atom -0.000067 0.001695 -0.001628 11 Atom 0.000313 -0.000091 -0.000222 12 Atom 0.004139 -0.001390 -0.002750 13 Atom 0.006284 -0.003053 -0.003232 14 Atom 0.001922 -0.000770 -0.001153 15 Atom 0.001907 -0.000310 -0.001597 16 Atom 0.232610 -0.067222 -0.165389 17 Atom 0.633761 -0.219929 -0.413832 18 Atom 0.146364 -0.060141 -0.086223 19 Atom 0.860283 -0.413261 -0.447022 20 Atom 1.454615 -0.731860 -0.722755 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003059 0.000808 0.000097 2 Atom 0.000876 0.000566 0.002579 3 Atom 0.001310 -0.000229 -0.000685 4 Atom -0.000827 0.000254 -0.001525 5 Atom 0.004042 -0.000905 -0.005760 6 Atom 0.003084 -0.004524 -0.008018 7 Atom 0.003804 0.004712 -0.004930 8 Atom 0.003720 0.002335 0.005377 9 Atom 0.004892 -0.002732 -0.003173 10 Atom 0.002359 -0.001070 -0.001263 11 Atom 0.004157 -0.004370 -0.003970 12 Atom 0.003226 -0.000466 -0.000021 13 Atom 0.001399 0.000235 0.000239 14 Atom 0.001308 -0.000706 -0.000248 15 Atom 0.002200 0.000658 0.000448 16 Atom -0.541851 0.480652 -0.400774 17 Atom -0.948336 0.775823 -0.506858 18 Atom -0.086570 0.018417 0.003340 19 Atom -0.236395 -0.267102 0.028528 20 Atom -0.459706 -0.476081 0.089216 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -0.625 -0.223 -0.208 -0.4821 0.1231 0.8674 1 C(13) Bbb -0.0029 -0.393 -0.140 -0.131 0.8252 -0.2688 0.4968 Bcc 0.0076 1.018 0.363 0.339 0.2944 0.9553 0.0280 Baa -0.0033 -1.734 -0.619 -0.578 -0.3286 -0.2588 0.9083 2 H(1) Bbb -0.0024 -1.287 -0.459 -0.429 0.9362 -0.2162 0.2771 Bcc 0.0057 3.021 1.078 1.008 0.1247 0.9414 0.3134 Baa -0.0019 -1.025 -0.366 -0.342 0.1007 0.1119 0.9886 3 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 0.9547 -0.2904 -0.0644 Bcc 0.0034 1.831 0.653 0.611 0.2799 0.9503 -0.1361 Baa -0.0032 -1.700 -0.607 -0.567 -0.2100 0.1496 0.9662 4 H(1) Bbb -0.0027 -1.424 -0.508 -0.475 0.9725 0.1340 0.1906 Bcc 0.0059 3.124 1.115 1.042 -0.1010 0.9796 -0.1737 Baa -0.0073 -0.984 -0.351 -0.328 -0.1577 0.4107 0.8980 5 C(13) Bbb -0.0032 -0.428 -0.153 -0.143 0.9370 -0.2247 0.2674 Bcc 0.0105 1.411 0.504 0.471 0.3116 0.8836 -0.3494 Baa -0.0076 -4.074 -1.454 -1.359 0.3031 0.5558 0.7741 6 H(1) Bbb -0.0035 -1.875 -0.669 -0.625 0.8725 -0.4885 0.0091 Bcc 0.0111 5.949 2.123 1.984 0.3831 0.6726 -0.6331 Baa -0.0116 -1.558 -0.556 -0.520 -0.3439 0.3734 0.8616 7 C(13) Bbb 0.0040 0.532 0.190 0.177 -0.5330 0.6778 -0.5065 Bcc 0.0076 1.026 0.366 0.342 0.7731 0.6334 0.0341 Baa -0.0074 -3.954 -1.411 -1.319 -0.1748 -0.3098 0.9346 8 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.9232 -0.3816 0.0462 Bcc 0.0104 5.523 1.971 1.842 0.3423 0.8709 0.3527 Baa -0.0052 -0.703 -0.251 -0.235 0.7402 -0.6722 -0.0189 9 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 0.3712 0.3850 0.8450 Bcc 0.0073 0.973 0.347 0.325 0.5607 0.6324 -0.5345 Baa -0.0022 -1.160 -0.414 -0.387 0.4085 0.0484 0.9115 10 H(1) Bbb -0.0017 -0.883 -0.315 -0.295 0.7265 -0.6218 -0.2925 Bcc 0.0038 2.043 0.729 0.682 0.5526 0.7817 -0.2892 Baa -0.0043 -2.314 -0.826 -0.772 0.6379 0.0905 0.7648 11 H(1) Bbb -0.0040 -2.137 -0.763 -0.713 -0.4821 0.8213 0.3049 Bcc 0.0083 4.451 1.588 1.485 0.6006 0.5632 -0.5676 Baa -0.0030 -0.403 -0.144 -0.135 -0.3616 0.7143 -0.5992 12 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 -0.2128 0.5625 0.7990 Bcc 0.0056 0.758 0.270 0.253 0.9077 0.4164 -0.0514 Baa -0.0035 -1.841 -0.657 -0.614 -0.0866 0.7185 -0.6901 13 H(1) Bbb -0.0030 -1.625 -0.580 -0.542 -0.1202 0.6801 0.7232 Bcc 0.0065 3.466 1.237 1.156 0.9890 0.1456 0.0275 Baa -0.0013 -0.713 -0.254 -0.238 0.3915 -0.5980 0.6993 14 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.1399 0.7125 0.6876 Bcc 0.0026 1.388 0.495 0.463 0.9095 0.3671 -0.1953 Baa -0.0017 -0.929 -0.331 -0.310 0.1029 -0.4377 0.8932 15 H(1) Bbb -0.0016 -0.879 -0.314 -0.293 -0.5324 0.7343 0.4212 Bcc 0.0034 1.808 0.645 0.603 0.8402 0.5189 0.1574 Baa -0.5201 37.633 13.428 12.553 -0.0081 0.6573 0.7536 16 O(17) Bbb -0.4648 33.632 12.001 11.218 0.7203 0.5266 -0.4515 Bcc 0.9849 -71.264 -25.429 -23.771 0.6936 -0.5392 0.4777 Baa -0.8352 60.437 21.566 20.160 0.3151 0.8437 0.4347 17 O(17) Bbb -0.8256 59.739 21.316 19.927 -0.5598 -0.2046 0.8029 Bcc 1.6608 -120.176 -42.882 -40.087 0.7664 -0.4963 0.4078 Baa -0.0991 -52.872 -18.866 -17.636 0.3019 0.7242 -0.6200 18 H(1) Bbb -0.0797 -42.549 -15.183 -14.193 0.1662 0.6004 0.7822 Bcc 0.1788 95.421 34.049 31.829 0.9387 -0.3392 0.0609 Baa -0.5054 36.569 13.049 12.198 0.2347 0.3177 0.9187 19 O(17) Bbb -0.4486 32.461 11.583 10.828 0.0975 0.9326 -0.3474 Bcc 0.9540 -69.031 -24.632 -23.026 0.9672 -0.1711 -0.1879 Baa -0.8299 60.048 21.427 20.030 0.2768 0.7378 0.6157 20 O(17) Bbb -0.8165 59.080 21.081 19.707 0.0288 -0.6468 0.7621 Bcc 1.6463 -119.129 -42.508 -39.737 0.9605 -0.1932 -0.2003 --------------------------------------------------------------------------------- 1\1\GINC-NODE371\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.0866651412,2.2409659527,0.0696563135\H,-1.1757845262, 2.3890392984,1.1458487051\H,-0.2707031661,2.8644178339,-0.2960914024\H ,-2.0096537267,2.5641758509,-0.40697986\C,-0.8061242621,0.7887343596,- 0.2410941218\H,-0.8511440176,0.6011801524,-1.3141536288\C,0.5241447789 ,0.3016952986,0.3434455556\H,0.7118391203,0.818698,1.2874725478\C,1.70 05990397,0.4664875307,-0.5988337603\H,1.7089135815,1.5041952446,-0.942 2556336\H,1.5216725983,-0.1553408498,-1.4776692398\C,3.0366404018,0.11 38839814,0.0395432443\H,3.0434846332,-0.9214578128,0.3771605083\H,3.85 04851429,0.2419475849,-0.6725847402\H,3.2412708783,0.7504965285,0.9017 036653\O,-1.8593211337,0.0012742327,0.3623126449\O,-2.1333283141,-1.08 07899211,-0.408337826\H,-1.0970052608,-1.6308174838,-0.4321537352\O,0. 375352983,-1.0622321593,0.79981471\O,0.0484393905,-1.8914766222,-0.223 8469467\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8337381\S2=0.75771 2\S2-1=0.\S2A=0.750035\RMSD=8.524e-09\RMSF=1.642e-05\Dipole=0.7778078, 1.4918274,-0.3370504\Quadrupole=-1.4466111,0.4170637,1.0295474,-1.1627 515,0.3511845,0.7542552\PG=C01 [X(C5H11O4)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 4 days 1 hours 32 minutes 33.7 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 17:19:48 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-ts032.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.0866651412,2.2409659527,0.0696563135 H,0,-1.1757845262,2.3890392984,1.1458487051 H,0,-0.2707031661,2.8644178339,-0.2960914024 H,0,-2.0096537267,2.5641758509,-0.40697986 C,0,-0.8061242621,0.7887343596,-0.2410941218 H,0,-0.8511440176,0.6011801524,-1.3141536288 C,0,0.5241447789,0.3016952986,0.3434455556 H,0,0.7118391203,0.818698,1.2874725478 C,0,1.7005990397,0.4664875307,-0.5988337603 H,0,1.7089135815,1.5041952446,-0.9422556336 H,0,1.5216725983,-0.1553408498,-1.4776692398 C,0,3.0366404018,0.1138839814,0.0395432443 H,0,3.0434846332,-0.9214578128,0.3771605083 H,0,3.8504851429,0.2419475849,-0.6725847402 H,0,3.2412708783,0.7504965285,0.9017036653 O,0,-1.8593211337,0.0012742327,0.3623126449 O,0,-2.1333283141,-1.0807899211,-0.408337826 H,0,-1.0970052608,-1.6308174838,-0.4321537352 O,0,0.375352983,-1.0622321593,0.79981471 O,0,0.0484393905,-1.8914766222,-0.2238469467 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5114 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5325 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4469 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5163 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4459 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0911 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3564 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1735 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1931 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3574 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3479 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8354 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4089 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5508 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9759 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6627 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.1 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.8348 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.5833 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.8908 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.6654 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.447 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.1662 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.6986 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.3204 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.6241 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.0303 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.2409 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.7172 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.1377 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.2798 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8078 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.182 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4658 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.8408 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.7615 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.1531 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.0497 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9722 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9361 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.1374 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.9493 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.2156 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.2867 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.2639 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 172.1673 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -62.5791 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.7608 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -68.3199 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 56.9336 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.2735 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 51.6051 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 176.8586 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.8015 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 33.2697 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -90.7731 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 142.9337 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 158.6366 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 34.5938 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -91.6995 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -85.1499 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 150.8073 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 24.5141 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 145.983 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 26.704 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -92.2597 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 51.9792 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -63.1136 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 174.102 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -71.2709 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 173.6364 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 50.8519 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 176.7194 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 61.6266 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -61.1579 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 61.269 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 176.28 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -65.853 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.8091 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 179.7343 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -60.2775 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.453 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -59.5278 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 60.4604 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.6773 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 58.248 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 178.2362 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 59.4063 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 1.8052 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 12.3409 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -74.2816 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086665 2.240966 0.069656 2 1 0 -1.175785 2.389039 1.145849 3 1 0 -0.270703 2.864418 -0.296091 4 1 0 -2.009654 2.564176 -0.406980 5 6 0 -0.806124 0.788734 -0.241094 6 1 0 -0.851144 0.601180 -1.314154 7 6 0 0.524145 0.301695 0.343446 8 1 0 0.711839 0.818698 1.287473 9 6 0 1.700599 0.466488 -0.598834 10 1 0 1.708914 1.504195 -0.942256 11 1 0 1.521673 -0.155341 -1.477669 12 6 0 3.036640 0.113884 0.039543 13 1 0 3.043485 -0.921458 0.377161 14 1 0 3.850485 0.241948 -0.672585 15 1 0 3.241271 0.750497 0.901704 16 8 0 -1.859321 0.001274 0.362313 17 8 0 -2.133328 -1.080790 -0.408338 18 1 0 -1.097005 -1.630817 -0.432154 19 8 0 0.375353 -1.062232 0.799815 20 8 0 0.048439 -1.891477 -0.223847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089981 0.000000 3 H 1.090072 1.767583 0.000000 4 H 1.087913 1.771239 1.768160 0.000000 5 C 1.511372 2.149706 2.144333 2.151324 0.000000 6 H 2.158541 3.058340 2.548648 2.453255 1.090257 7 C 2.535831 2.809024 2.758322 3.478806 1.532485 8 H 2.596255 2.459502 2.767315 3.650258 2.154443 9 C 3.371127 3.874752 3.118935 4.266507 2.552544 10 H 3.063014 3.669416 2.487291 3.903565 2.707199 11 H 3.865220 4.542355 3.705088 4.583930 2.799828 12 C 4.639723 4.913733 4.314697 5.627468 3.911652 13 H 5.210914 5.417795 5.076412 6.188596 4.257521 14 H 5.377960 5.760216 4.899315 6.309082 4.708415 15 H 4.652401 4.717500 4.270520 5.707389 4.205812 16 O 2.387229 2.604337 3.339879 2.680089 1.446864 17 O 3.515401 3.920727 4.364245 3.647064 2.298818 18 H 3.904181 4.319207 4.572574 4.293196 2.444452 19 O 3.685342 3.799611 4.127588 4.505047 2.430115 20 O 4.295543 4.658069 4.767138 4.911428 2.813202 6 7 8 9 10 6 H 0.000000 7 C 2.174568 0.000000 8 H 3.042809 1.092569 0.000000 9 C 2.653529 1.516276 2.158669 0.000000 10 H 2.740007 2.121959 2.536878 1.093090 0.000000 11 H 2.495861 2.126124 3.041478 1.091346 1.753792 12 C 4.145458 2.537768 2.731079 1.522124 2.158646 13 H 4.510776 2.800770 3.048505 2.163862 3.066877 14 H 4.758779 3.478567 3.745072 2.162838 2.500464 15 H 4.656198 2.809955 2.559589 2.169319 2.513238 16 O 2.046179 2.402398 2.852186 3.716619 4.085703 17 O 2.300766 3.088464 3.818220 4.138763 4.661549 18 H 2.412506 2.638994 3.497021 3.500437 4.238123 19 O 2.956366 1.445929 1.972037 2.459569 3.376350 20 O 2.865547 2.314761 3.173205 2.903488 3.847580 11 12 13 14 15 11 H 0.000000 12 C 2.160913 0.000000 13 H 2.518579 1.089020 0.000000 14 H 2.495870 1.088976 1.762591 0.000000 15 H 3.072291 1.091087 1.763433 1.762994 0.000000 16 O 3.852425 4.907881 4.988904 5.807824 5.183466 17 O 3.919051 5.325075 5.238491 6.133962 5.827189 18 H 3.182390 4.511486 4.278065 5.295537 5.125473 19 O 2.706184 3.007277 2.705066 3.993168 3.392617 20 O 2.599356 3.608350 3.205065 4.382741 4.294305 16 17 18 19 20 16 O 0.000000 17 O 1.356409 0.000000 18 H 1.968762 1.173483 0.000000 19 O 2.513210 2.784503 2.002217 0.000000 20 O 2.750571 2.334815 1.193054 1.357351 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094395 2.236008 0.076152 2 1 0 -1.183851 2.380198 1.152843 3 1 0 -0.279267 2.861879 -0.287316 4 1 0 -2.017780 2.559582 -0.399468 5 6 0 -0.811776 0.785266 -0.239631 6 1 0 -0.856404 0.601396 -1.313344 7 6 0 0.519107 0.298060 0.343370 8 1 0 0.705962 0.812027 1.289219 9 6 0 1.695441 0.467794 -0.598182 10 1 0 1.702337 1.506704 -0.937979 11 1 0 1.517494 -0.151214 -1.479205 12 6 0 3.031901 0.114842 0.039126 13 1 0 3.040160 -0.921661 0.373128 14 1 0 3.845649 0.246535 -0.672450 15 1 0 3.235533 0.748728 0.903529 16 8 0 -1.863936 -0.005775 0.360892 17 8 0 -2.136330 -1.085527 -0.413564 18 1 0 -1.099232 -1.634011 -0.439171 19 8 0 0.372179 -1.067660 0.794957 20 8 0 0.046554 -1.893785 -0.231634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2455617 1.3275511 0.9326889 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8728375236 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8608216396 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts032.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 = 0.7577 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.833738052 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.90102172D+02 **** Warning!!: The largest beta MO coefficient is 0.88607012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D+02 6.65D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D+01 6.20D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D+00 2.59D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-02 1.89D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 4.18D-04 2.74D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 7.76D-06 2.21D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-07 3.16D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-09 2.83D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-11 1.93D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-13 2.01D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.35D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 473 with 63 vectors. Isotropic polarizability for W= 0.000000 94.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35680 -19.35353 -19.32478 -19.32084 -10.36604 Alpha occ. eigenvalues -- -10.36315 -10.30299 -10.30256 -10.28481 -1.29686 Alpha occ. eigenvalues -- -1.26483 -1.03794 -0.97759 -0.90863 -0.86684 Alpha occ. eigenvalues -- -0.79941 -0.73572 -0.70348 -0.65989 -0.62672 Alpha occ. eigenvalues -- -0.61807 -0.58844 -0.56169 -0.54910 -0.54086 Alpha occ. eigenvalues -- -0.52122 -0.50299 -0.49931 -0.49589 -0.47727 Alpha occ. eigenvalues -- -0.46036 -0.44344 -0.43890 -0.40310 -0.38148 Alpha occ. eigenvalues -- -0.37107 -0.35386 Alpha virt. eigenvalues -- 0.02547 0.03404 0.03479 0.04561 0.05128 Alpha virt. eigenvalues -- 0.05450 0.05899 0.06756 0.06832 0.07812 Alpha virt. eigenvalues -- 0.07891 0.09651 0.10384 0.10620 0.11033 Alpha virt. eigenvalues -- 0.11474 0.12046 0.12272 0.12870 0.13206 Alpha virt. eigenvalues -- 0.13849 0.13981 0.14271 0.14864 0.15012 Alpha virt. eigenvalues -- 0.15430 0.15544 0.16268 0.17003 0.17709 Alpha virt. eigenvalues -- 0.18028 0.18473 0.19670 0.20007 0.20345 Alpha virt. eigenvalues -- 0.21214 0.21640 0.21903 0.22677 0.23225 Alpha virt. eigenvalues -- 0.24149 0.24418 0.24561 0.24892 0.25442 Alpha virt. eigenvalues -- 0.25888 0.26232 0.26526 0.27677 0.27928 Alpha virt. eigenvalues -- 0.28668 0.29294 0.30034 0.30272 0.30653 Alpha virt. eigenvalues -- 0.30922 0.31355 0.31631 0.32638 0.32849 Alpha virt. eigenvalues -- 0.33338 0.33839 0.34658 0.35304 0.35752 Alpha virt. eigenvalues -- 0.35957 0.36656 0.37015 0.37380 0.37974 Alpha virt. eigenvalues -- 0.38287 0.39043 0.39484 0.39857 0.40332 Alpha virt. eigenvalues -- 0.40705 0.41257 0.41856 0.42207 0.42786 Alpha virt. eigenvalues -- 0.43187 0.43459 0.43735 0.43983 0.44341 Alpha virt. eigenvalues -- 0.45234 0.45338 0.45962 0.46725 0.47059 Alpha virt. eigenvalues -- 0.47587 0.48532 0.49138 0.49307 0.49845 Alpha virt. eigenvalues -- 0.50718 0.51272 0.51627 0.52290 0.52875 Alpha virt. eigenvalues -- 0.53411 0.53858 0.54399 0.54651 0.55135 Alpha virt. eigenvalues -- 0.56401 0.56561 0.57609 0.57877 0.58087 Alpha virt. eigenvalues -- 0.58766 0.59577 0.60257 0.60951 0.61188 Alpha virt. eigenvalues -- 0.61739 0.62691 0.63167 0.63826 0.64995 Alpha virt. eigenvalues -- 0.65514 0.66671 0.67369 0.68523 0.69662 Alpha virt. eigenvalues -- 0.69962 0.70430 0.71476 0.71720 0.73308 Alpha virt. eigenvalues -- 0.74079 0.74658 0.75018 0.75692 0.76177 Alpha virt. eigenvalues -- 0.77273 0.78176 0.78723 0.79026 0.79550 Alpha virt. eigenvalues -- 0.80273 0.81185 0.81921 0.82329 0.83399 Alpha virt. eigenvalues -- 0.83429 0.83665 0.84924 0.85166 0.85874 Alpha virt. eigenvalues -- 0.86225 0.86899 0.87583 0.88645 0.89285 Alpha virt. eigenvalues -- 0.89545 0.90506 0.91204 0.92129 0.92222 Alpha virt. eigenvalues -- 0.93176 0.93873 0.94213 0.95032 0.95520 Alpha virt. eigenvalues -- 0.96227 0.96960 0.97110 0.97996 0.98170 Alpha virt. eigenvalues -- 0.99298 0.99642 1.00919 1.01139 1.02102 Alpha virt. eigenvalues -- 1.02372 1.02848 1.03641 1.04235 1.04612 Alpha virt. eigenvalues -- 1.05820 1.06342 1.07086 1.07345 1.08559 Alpha virt. eigenvalues -- 1.09404 1.10130 1.11024 1.11760 1.11970 Alpha virt. eigenvalues -- 1.12765 1.12822 1.14373 1.14630 1.15796 Alpha virt. eigenvalues -- 1.16646 1.16879 1.18293 1.18841 1.19320 Alpha virt. eigenvalues -- 1.20017 1.21164 1.21793 1.22084 1.24008 Alpha virt. eigenvalues -- 1.24703 1.25683 1.26056 1.26630 1.27277 Alpha virt. eigenvalues -- 1.27819 1.28671 1.29362 1.30160 1.31171 Alpha virt. eigenvalues -- 1.31420 1.32578 1.32987 1.33929 1.33947 Alpha virt. eigenvalues -- 1.35262 1.35406 1.36404 1.38113 1.38573 Alpha virt. eigenvalues -- 1.39652 1.41161 1.41225 1.42269 1.42889 Alpha virt. eigenvalues -- 1.43886 1.44851 1.45083 1.46595 1.47233 Alpha virt. eigenvalues -- 1.47419 1.48851 1.49316 1.49768 1.50389 Alpha virt. eigenvalues -- 1.51333 1.52260 1.53311 1.54363 1.54747 Alpha virt. eigenvalues -- 1.55216 1.55847 1.56936 1.57781 1.58217 Alpha virt. eigenvalues -- 1.58951 1.59367 1.59794 1.60211 1.61215 Alpha virt. eigenvalues -- 1.61949 1.63001 1.64102 1.64252 1.65480 Alpha virt. eigenvalues -- 1.66416 1.66541 1.67739 1.68517 1.68672 Alpha virt. eigenvalues -- 1.69272 1.70058 1.71124 1.72163 1.72727 Alpha virt. eigenvalues -- 1.73621 1.74132 1.75427 1.75715 1.76772 Alpha virt. eigenvalues -- 1.77791 1.78276 1.78698 1.79451 1.79878 Alpha virt. eigenvalues -- 1.81154 1.82434 1.83004 1.84561 1.84998 Alpha virt. eigenvalues -- 1.86370 1.86621 1.87311 1.88122 1.90042 Alpha virt. eigenvalues -- 1.90496 1.91603 1.92539 1.93925 1.95055 Alpha virt. eigenvalues -- 1.96605 1.97367 1.99437 1.99630 2.00533 Alpha virt. eigenvalues -- 2.00933 2.01564 2.04045 2.04929 2.05626 Alpha virt. eigenvalues -- 2.07393 2.07972 2.09338 2.10520 2.11613 Alpha virt. eigenvalues -- 2.12790 2.13559 2.13843 2.15103 2.15641 Alpha virt. eigenvalues -- 2.16378 2.17983 2.19064 2.19836 2.21207 Alpha virt. eigenvalues -- 2.22376 2.23788 2.23989 2.24520 2.26441 Alpha virt. eigenvalues -- 2.27271 2.28619 2.29027 2.31470 2.31769 Alpha virt. eigenvalues -- 2.33241 2.34070 2.35599 2.37773 2.38621 Alpha virt. eigenvalues -- 2.39338 2.40656 2.42483 2.43791 2.45657 Alpha virt. eigenvalues -- 2.47046 2.48879 2.49575 2.50830 2.52991 Alpha virt. eigenvalues -- 2.54344 2.56401 2.58126 2.59568 2.60856 Alpha virt. eigenvalues -- 2.62874 2.64067 2.66944 2.67816 2.71865 Alpha virt. eigenvalues -- 2.72365 2.74976 2.76721 2.77746 2.79402 Alpha virt. eigenvalues -- 2.81676 2.82740 2.84371 2.87502 2.88122 Alpha virt. eigenvalues -- 2.90902 2.91108 2.93872 2.94272 2.97128 Alpha virt. eigenvalues -- 2.97850 2.99220 3.01695 3.05026 3.06871 Alpha virt. eigenvalues -- 3.07524 3.09260 3.09412 3.12251 3.12606 Alpha virt. eigenvalues -- 3.15816 3.18959 3.19725 3.20218 3.21376 Alpha virt. eigenvalues -- 3.22979 3.25017 3.27126 3.27580 3.28751 Alpha virt. eigenvalues -- 3.28760 3.31206 3.32447 3.34816 3.37167 Alpha virt. eigenvalues -- 3.37752 3.38912 3.40057 3.42513 3.44256 Alpha virt. eigenvalues -- 3.44721 3.45210 3.46926 3.47563 3.48743 Alpha virt. eigenvalues -- 3.49150 3.50432 3.52089 3.53205 3.54383 Alpha virt. eigenvalues -- 3.56018 3.57474 3.58730 3.59886 3.60854 Alpha virt. eigenvalues -- 3.62178 3.63839 3.65104 3.66233 3.67283 Alpha virt. eigenvalues -- 3.67640 3.68473 3.69745 3.71252 3.72572 Alpha virt. eigenvalues -- 3.74298 3.74818 3.75669 3.77221 3.78268 Alpha virt. eigenvalues -- 3.79671 3.80075 3.82682 3.85648 3.87170 Alpha virt. eigenvalues -- 3.87892 3.90050 3.91323 3.94190 3.95943 Alpha virt. eigenvalues -- 3.97056 3.97677 3.98684 3.99349 4.01150 Alpha virt. eigenvalues -- 4.01856 4.02128 4.03669 4.04604 4.05319 Alpha virt. eigenvalues -- 4.05755 4.06433 4.08291 4.09258 4.10357 Alpha virt. eigenvalues -- 4.12253 4.14053 4.17210 4.17784 4.18875 Alpha virt. eigenvalues -- 4.20251 4.21642 4.22838 4.24988 4.27383 Alpha virt. eigenvalues -- 4.27432 4.29556 4.30818 4.33016 4.33893 Alpha virt. eigenvalues -- 4.35600 4.37505 4.38666 4.40508 4.42516 Alpha virt. eigenvalues -- 4.43847 4.44721 4.46399 4.47962 4.51792 Alpha virt. eigenvalues -- 4.53246 4.54150 4.54694 4.56875 4.59045 Alpha virt. eigenvalues -- 4.59241 4.61257 4.62455 4.63197 4.64093 Alpha virt. eigenvalues -- 4.65367 4.66454 4.68176 4.70182 4.71521 Alpha virt. eigenvalues -- 4.72397 4.73773 4.76325 4.77302 4.80302 Alpha virt. eigenvalues -- 4.81996 4.83458 4.85401 4.86710 4.87963 Alpha virt. eigenvalues -- 4.88618 4.91368 4.94148 4.95227 4.96537 Alpha virt. eigenvalues -- 4.99206 5.00297 5.00973 5.04513 5.04885 Alpha virt. eigenvalues -- 5.05823 5.07408 5.09026 5.10195 5.12343 Alpha virt. eigenvalues -- 5.12861 5.14341 5.16354 5.17868 5.19193 Alpha virt. eigenvalues -- 5.21851 5.22683 5.23712 5.25948 5.26134 Alpha virt. eigenvalues -- 5.28083 5.31052 5.33556 5.35234 5.38684 Alpha virt. eigenvalues -- 5.39932 5.42640 5.43877 5.45573 5.51719 Alpha virt. eigenvalues -- 5.52646 5.55055 5.57404 5.58716 5.61098 Alpha virt. eigenvalues -- 5.64810 5.69597 5.71031 5.73451 5.75087 Alpha virt. eigenvalues -- 5.77264 5.79618 5.83570 5.86571 5.87886 Alpha virt. eigenvalues -- 5.92171 5.93383 5.94786 5.95938 5.99162 Alpha virt. eigenvalues -- 5.99809 6.02587 6.08152 6.12410 6.14448 Alpha virt. eigenvalues -- 6.18710 6.22311 6.23875 6.28116 6.30644 Alpha virt. eigenvalues -- 6.36661 6.38370 6.42901 6.45843 6.46896 Alpha virt. eigenvalues -- 6.49299 6.52046 6.54411 6.54614 6.56958 Alpha virt. eigenvalues -- 6.57831 6.60591 6.62990 6.66453 6.68673 Alpha virt. eigenvalues -- 6.72252 6.73936 6.75976 6.78289 6.87171 Alpha virt. eigenvalues -- 6.90849 6.92229 6.94512 7.00498 7.01459 Alpha virt. eigenvalues -- 7.02717 7.03094 7.07218 7.08709 7.09820 Alpha virt. eigenvalues -- 7.12476 7.13872 7.15100 7.18451 7.21656 Alpha virt. eigenvalues -- 7.29397 7.33977 7.39074 7.39626 7.49084 Alpha virt. eigenvalues -- 7.52002 7.54092 7.64028 7.80384 7.82503 Alpha virt. eigenvalues -- 7.87881 8.00678 8.11655 8.36430 8.47308 Alpha virt. eigenvalues -- 8.61368 14.27747 14.79476 15.32300 15.62412 Alpha virt. eigenvalues -- 17.40571 17.49565 18.12507 18.47482 18.99985 Beta occ. eigenvalues -- -19.35148 -19.34841 -19.31570 -19.31177 -10.36615 Beta occ. eigenvalues -- -10.36315 -10.30298 -10.30256 -10.28480 -1.28125 Beta occ. eigenvalues -- -1.24851 -1.02241 -0.95758 -0.90369 -0.86296 Beta occ. eigenvalues -- -0.79697 -0.73190 -0.69885 -0.64618 -0.61881 Beta occ. eigenvalues -- -0.60457 -0.57948 -0.55597 -0.53661 -0.53137 Beta occ. eigenvalues -- -0.50702 -0.49503 -0.49447 -0.47167 -0.46201 Beta occ. eigenvalues -- -0.45915 -0.44137 -0.43585 -0.39388 -0.36131 Beta occ. eigenvalues -- -0.33384 Beta virt. eigenvalues -- -0.09064 0.02543 0.03403 0.03485 0.04560 Beta virt. eigenvalues -- 0.05121 0.05459 0.05915 0.06770 0.06795 Beta virt. eigenvalues -- 0.07814 0.07903 0.09737 0.10412 0.10796 Beta virt. eigenvalues -- 0.11047 0.11547 0.12160 0.12306 0.12885 Beta virt. eigenvalues -- 0.13257 0.13987 0.14004 0.14476 0.14869 Beta virt. eigenvalues -- 0.15133 0.15555 0.15643 0.16342 0.17032 Beta virt. eigenvalues -- 0.17910 0.18121 0.18645 0.19686 0.20172 Beta virt. eigenvalues -- 0.20394 0.21303 0.21661 0.22142 0.22773 Beta virt. eigenvalues -- 0.23239 0.24214 0.24441 0.24626 0.24946 Beta virt. eigenvalues -- 0.25447 0.25963 0.26283 0.26571 0.27725 Beta virt. eigenvalues -- 0.28001 0.28703 0.29353 0.30105 0.30331 Beta virt. eigenvalues -- 0.30712 0.30945 0.31385 0.31670 0.32640 Beta virt. eigenvalues -- 0.32919 0.33356 0.33918 0.34740 0.35335 Beta virt. eigenvalues -- 0.35869 0.36006 0.36692 0.37084 0.37396 Beta virt. eigenvalues -- 0.38108 0.38464 0.39053 0.39597 0.40007 Beta virt. eigenvalues -- 0.40390 0.40845 0.41281 0.41893 0.42268 Beta virt. eigenvalues -- 0.42836 0.43236 0.43507 0.44019 0.44049 Beta virt. eigenvalues -- 0.44422 0.45299 0.45385 0.46047 0.46758 Beta virt. eigenvalues -- 0.47146 0.47612 0.48573 0.49199 0.49419 Beta virt. eigenvalues -- 0.49987 0.50822 0.51303 0.51720 0.52365 Beta virt. eigenvalues -- 0.53009 0.53416 0.53883 0.54455 0.54699 Beta virt. eigenvalues -- 0.55152 0.56439 0.56589 0.57706 0.57915 Beta virt. eigenvalues -- 0.58173 0.58797 0.59619 0.60341 0.60980 Beta virt. eigenvalues -- 0.61271 0.61798 0.62747 0.63218 0.63949 Beta virt. eigenvalues -- 0.65032 0.65613 0.66787 0.67526 0.68619 Beta virt. eigenvalues -- 0.69722 0.69991 0.70464 0.71519 0.71763 Beta virt. eigenvalues -- 0.73326 0.74090 0.74702 0.75052 0.75773 Beta virt. eigenvalues -- 0.76237 0.77359 0.78250 0.78785 0.79064 Beta virt. eigenvalues -- 0.79566 0.80307 0.81227 0.81950 0.82373 Beta virt. eigenvalues -- 0.83441 0.83523 0.83738 0.84980 0.85216 Beta virt. eigenvalues -- 0.85950 0.86279 0.86931 0.87676 0.88673 Beta virt. eigenvalues -- 0.89332 0.89635 0.90644 0.91244 0.92249 Beta virt. eigenvalues -- 0.92320 0.93250 0.93912 0.94315 0.95083 Beta virt. eigenvalues -- 0.95592 0.96323 0.97033 0.97131 0.98174 Beta virt. eigenvalues -- 0.98234 0.99361 0.99727 1.01059 1.01251 Beta virt. eigenvalues -- 1.02161 1.02453 1.02905 1.03684 1.04321 Beta virt. eigenvalues -- 1.04684 1.05860 1.06442 1.07178 1.07383 Beta virt. eigenvalues -- 1.08616 1.09435 1.10178 1.11071 1.11784 Beta virt. eigenvalues -- 1.12015 1.12799 1.12871 1.14449 1.14687 Beta virt. eigenvalues -- 1.15838 1.16699 1.16981 1.18379 1.18899 Beta virt. eigenvalues -- 1.19388 1.20074 1.21192 1.21838 1.22166 Beta virt. eigenvalues -- 1.24059 1.24749 1.25697 1.26124 1.26774 Beta virt. eigenvalues -- 1.27334 1.27912 1.28734 1.29420 1.30242 Beta virt. eigenvalues -- 1.31214 1.31458 1.32647 1.33179 1.33995 Beta virt. eigenvalues -- 1.34080 1.35315 1.35463 1.36482 1.38242 Beta virt. eigenvalues -- 1.38633 1.39725 1.41243 1.41277 1.42379 Beta virt. eigenvalues -- 1.43032 1.43954 1.44916 1.45238 1.46705 Beta virt. eigenvalues -- 1.47285 1.47458 1.48909 1.49395 1.49887 Beta virt. eigenvalues -- 1.50479 1.51399 1.52309 1.53436 1.54403 Beta virt. eigenvalues -- 1.54782 1.55278 1.55922 1.56984 1.57823 Beta virt. eigenvalues -- 1.58321 1.59055 1.59438 1.59860 1.60291 Beta virt. eigenvalues -- 1.61248 1.62026 1.63069 1.64168 1.64292 Beta virt. eigenvalues -- 1.65541 1.66520 1.66665 1.67817 1.68558 Beta virt. eigenvalues -- 1.68802 1.69349 1.70153 1.71257 1.72238 Beta virt. eigenvalues -- 1.72860 1.73695 1.74256 1.75511 1.75796 Beta virt. eigenvalues -- 1.76922 1.77899 1.78369 1.78801 1.79621 Beta virt. eigenvalues -- 1.79963 1.81289 1.82555 1.83348 1.84680 Beta virt. eigenvalues -- 1.85136 1.86499 1.86768 1.87437 1.88282 Beta virt. eigenvalues -- 1.90185 1.90603 1.91701 1.92669 1.94008 Beta virt. eigenvalues -- 1.95174 1.96744 1.97483 1.99536 1.99724 Beta virt. eigenvalues -- 2.00682 2.01071 2.01705 2.04182 2.05047 Beta virt. eigenvalues -- 2.05726 2.07599 2.08145 2.09394 2.10641 Beta virt. eigenvalues -- 2.11670 2.12863 2.13732 2.13932 2.15244 Beta virt. eigenvalues -- 2.15897 2.16504 2.18173 2.19208 2.20141 Beta virt. eigenvalues -- 2.21412 2.22534 2.24015 2.24144 2.24665 Beta virt. eigenvalues -- 2.26692 2.27522 2.28954 2.29150 2.31720 Beta virt. eigenvalues -- 2.31996 2.33488 2.34485 2.35762 2.38022 Beta virt. eigenvalues -- 2.39180 2.39604 2.40938 2.42947 2.44087 Beta virt. eigenvalues -- 2.45949 2.47463 2.49091 2.49890 2.51089 Beta virt. eigenvalues -- 2.53176 2.54583 2.56668 2.58367 2.59866 Beta virt. eigenvalues -- 2.61273 2.63456 2.64377 2.67272 2.68258 Beta virt. eigenvalues -- 2.72152 2.72830 2.75278 2.77194 2.78116 Beta virt. eigenvalues -- 2.79918 2.81941 2.83080 2.84688 2.87972 Beta virt. eigenvalues -- 2.88401 2.91310 2.91403 2.94206 2.94636 Beta virt. eigenvalues -- 2.97367 2.98194 2.99564 3.02023 3.05214 Beta virt. eigenvalues -- 3.07168 3.07786 3.09598 3.09818 3.12556 Beta virt. eigenvalues -- 3.12871 3.16027 3.19241 3.20230 3.20387 Beta virt. eigenvalues -- 3.21707 3.23043 3.25149 3.27251 3.27791 Beta virt. eigenvalues -- 3.29046 3.29142 3.31515 3.32638 3.35046 Beta virt. eigenvalues -- 3.37315 3.37843 3.39125 3.40452 3.42644 Beta virt. eigenvalues -- 3.44372 3.44787 3.45283 3.47228 3.47658 Beta virt. eigenvalues -- 3.48840 3.49203 3.50617 3.52219 3.53347 Beta virt. eigenvalues -- 3.54494 3.56122 3.57525 3.58818 3.59997 Beta virt. eigenvalues -- 3.61004 3.62272 3.63887 3.65163 3.66302 Beta virt. eigenvalues -- 3.67385 3.67702 3.68507 3.69833 3.71303 Beta virt. eigenvalues -- 3.72614 3.74360 3.74881 3.75746 3.77296 Beta virt. eigenvalues -- 3.78348 3.79693 3.80151 3.82749 3.85696 Beta virt. eigenvalues -- 3.87204 3.87936 3.90090 3.91385 3.94213 Beta virt. eigenvalues -- 3.95983 3.97059 3.97782 3.98708 3.99366 Beta virt. eigenvalues -- 4.01204 4.01917 4.02158 4.03707 4.04689 Beta virt. eigenvalues -- 4.05357 4.05711 4.06437 4.08279 4.09410 Beta virt. eigenvalues -- 4.10527 4.12297 4.14126 4.17323 4.17841 Beta virt. eigenvalues -- 4.18794 4.20322 4.21634 4.22881 4.25170 Beta virt. eigenvalues -- 4.27407 4.27635 4.29651 4.30901 4.33115 Beta virt. eigenvalues -- 4.33948 4.35630 4.37638 4.39208 4.40539 Beta virt. eigenvalues -- 4.42744 4.44207 4.45106 4.46483 4.47996 Beta virt. eigenvalues -- 4.51915 4.53249 4.54302 4.54740 4.57198 Beta virt. eigenvalues -- 4.59095 4.59360 4.61393 4.62584 4.63394 Beta virt. eigenvalues -- 4.64251 4.65552 4.66615 4.68349 4.70301 Beta virt. eigenvalues -- 4.71672 4.72923 4.74118 4.76430 4.77434 Beta virt. eigenvalues -- 4.80437 4.82008 4.83601 4.85558 4.87028 Beta virt. eigenvalues -- 4.88522 4.88704 4.91465 4.94157 4.95259 Beta virt. eigenvalues -- 4.96710 4.99285 5.00473 5.01131 5.04618 Beta virt. eigenvalues -- 5.04936 5.05974 5.07504 5.09081 5.10279 Beta virt. eigenvalues -- 5.12433 5.12922 5.14433 5.16407 5.17981 Beta virt. eigenvalues -- 5.19309 5.22016 5.22816 5.23758 5.26104 Beta virt. eigenvalues -- 5.26396 5.28158 5.31166 5.33586 5.35291 Beta virt. eigenvalues -- 5.38744 5.39985 5.42664 5.43945 5.45616 Beta virt. eigenvalues -- 5.51814 5.52744 5.55086 5.57487 5.58792 Beta virt. eigenvalues -- 5.61340 5.64893 5.69749 5.71439 5.74262 Beta virt. eigenvalues -- 5.76104 5.77347 5.79839 5.84007 5.86784 Beta virt. eigenvalues -- 5.87953 5.92423 5.93448 5.94884 5.96229 Beta virt. eigenvalues -- 5.99319 5.99860 6.03000 6.08580 6.12917 Beta virt. eigenvalues -- 6.15349 6.19460 6.22901 6.24934 6.28788 Beta virt. eigenvalues -- 6.31521 6.37239 6.38938 6.43832 6.46839 Beta virt. eigenvalues -- 6.47367 6.49851 6.52362 6.54837 6.55715 Beta virt. eigenvalues -- 6.57831 6.58591 6.61093 6.64114 6.67041 Beta virt. eigenvalues -- 6.69463 6.73420 6.75107 6.76981 6.79708 Beta virt. eigenvalues -- 6.88381 6.91851 6.94148 6.96742 7.01983 Beta virt. eigenvalues -- 7.03761 7.04004 7.04944 7.08913 7.10170 Beta virt. eigenvalues -- 7.11457 7.13298 7.15003 7.16080 7.20052 Beta virt. eigenvalues -- 7.23737 7.31214 7.35761 7.40782 7.41418 Beta virt. eigenvalues -- 7.50682 7.53747 7.55731 7.66062 7.81342 Beta virt. eigenvalues -- 7.83380 7.89246 8.02123 8.13340 8.37057 Beta virt. eigenvalues -- 8.47911 8.63185 14.28964 14.80593 15.33119 Beta virt. eigenvalues -- 15.63174 17.40577 17.49575 18.12516 18.47502 Beta virt. eigenvalues -- 18.99994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.218533 0.435567 0.370105 0.450344 -0.272701 -0.163749 2 H 0.435567 0.411336 -0.017301 0.011297 -0.038739 -0.022316 3 H 0.370105 -0.017301 0.356876 -0.007258 -0.011280 -0.002311 4 H 0.450344 0.011297 -0.007258 0.376795 -0.040486 -0.019195 5 C -0.272701 -0.038739 -0.011280 -0.040486 6.333776 0.371903 6 H -0.163749 -0.022316 -0.002311 -0.019195 0.371903 0.579277 7 C 0.065822 -0.015550 -0.032303 0.008584 -0.533337 -0.083771 8 H -0.048391 -0.023707 0.006566 -0.002667 -0.108829 0.038377 9 C -0.018509 0.000491 0.020021 -0.004203 0.034169 0.012144 10 H 0.004232 0.002644 -0.000889 0.001135 -0.038782 -0.005556 11 H 0.002302 0.000951 0.002940 -0.000841 -0.023096 -0.020316 12 C 0.012963 0.000677 0.000744 0.000105 -0.039183 0.001132 13 H 0.000212 -0.000042 -0.000059 0.000027 -0.002382 0.000168 14 H 0.000505 0.000110 -0.000032 0.000002 0.001866 -0.000885 15 H 0.001229 0.000216 0.000063 0.000042 0.006300 0.000075 16 O 0.060947 0.020722 -0.007344 0.029233 -0.210377 -0.125557 17 O -0.015864 -0.005058 0.002227 -0.002662 -0.044323 -0.028631 18 H 0.011595 0.000478 -0.000050 0.000223 -0.017446 0.009661 19 O -0.002311 -0.000473 0.002710 -0.001279 0.152913 0.021948 20 O -0.000719 -0.001535 0.001859 -0.001408 0.028917 0.017460 7 8 9 10 11 12 1 C 0.065822 -0.048391 -0.018509 0.004232 0.002302 0.012963 2 H -0.015550 -0.023707 0.000491 0.002644 0.000951 0.000677 3 H -0.032303 0.006566 0.020021 -0.000889 0.002940 0.000744 4 H 0.008584 -0.002667 -0.004203 0.001135 -0.000841 0.000105 5 C -0.533337 -0.108829 0.034169 -0.038782 -0.023096 -0.039183 6 H -0.083771 0.038377 0.012144 -0.005556 -0.020316 0.001132 7 C 6.705223 0.173255 -0.336179 0.018600 -0.072861 0.029203 8 H 0.173255 0.644847 -0.085600 0.011708 -0.005645 -0.022611 9 C -0.336179 -0.085600 5.990466 0.280711 0.517283 -0.012827 10 H 0.018600 0.011708 0.280711 0.463495 -0.052892 -0.041059 11 H -0.072861 -0.005645 0.517283 -0.052892 0.499837 -0.054278 12 C 0.029203 -0.022611 -0.012827 -0.041059 -0.054278 5.964789 13 H -0.043336 -0.003168 0.021739 0.006248 -0.006503 0.378617 14 H -0.010754 -0.000671 -0.030991 -0.009046 0.011297 0.419811 15 H 0.005430 -0.013453 0.015321 -0.003837 -0.007226 0.395154 16 O 0.151097 0.003540 -0.012967 0.004678 0.001803 -0.000285 17 O 0.023197 -0.005301 0.002841 0.001141 -0.004928 0.004700 18 H -0.020283 -0.001990 0.015145 0.000958 -0.005075 0.006958 19 O -0.447355 0.022157 0.063098 -0.013872 -0.007511 0.007978 20 O -0.138595 -0.015063 -0.025955 0.004850 -0.002920 0.015859 13 14 15 16 17 18 1 C 0.000212 0.000505 0.001229 0.060947 -0.015864 0.011595 2 H -0.000042 0.000110 0.000216 0.020722 -0.005058 0.000478 3 H -0.000059 -0.000032 0.000063 -0.007344 0.002227 -0.000050 4 H 0.000027 0.000002 0.000042 0.029233 -0.002662 0.000223 5 C -0.002382 0.001866 0.006300 -0.210377 -0.044323 -0.017446 6 H 0.000168 -0.000885 0.000075 -0.125557 -0.028631 0.009661 7 C -0.043336 -0.010754 0.005430 0.151097 0.023197 -0.020283 8 H -0.003168 -0.000671 -0.013453 0.003540 -0.005301 -0.001990 9 C 0.021739 -0.030991 0.015321 -0.012967 0.002841 0.015145 10 H 0.006248 -0.009046 -0.003837 0.004678 0.001141 0.000958 11 H -0.006503 0.011297 -0.007226 0.001803 -0.004928 -0.005075 12 C 0.378617 0.419811 0.395154 -0.000285 0.004700 0.006958 13 H 0.338942 -0.001933 0.009417 -0.000398 0.000231 0.001070 14 H -0.001933 0.373034 -0.008811 -0.000343 0.000265 0.000223 15 H 0.009417 -0.008811 0.355228 -0.000404 0.000253 0.000334 16 O -0.000398 -0.000343 -0.000404 8.710688 -0.275466 0.015540 17 O 0.000231 0.000265 0.000253 -0.275466 8.863057 0.078912 18 H 0.001070 0.000223 0.000334 0.015540 0.078912 0.502267 19 O 0.009805 0.004367 -0.006576 -0.002689 0.037943 0.027209 20 O 0.011048 0.001910 -0.000785 0.033343 -0.214511 0.050196 19 20 1 C -0.002311 -0.000719 2 H -0.000473 -0.001535 3 H 0.002710 0.001859 4 H -0.001279 -0.001408 5 C 0.152913 0.028917 6 H 0.021948 0.017460 7 C -0.447355 -0.138595 8 H 0.022157 -0.015063 9 C 0.063098 -0.025955 10 H -0.013872 0.004850 11 H -0.007511 -0.002920 12 C 0.007978 0.015859 13 H 0.009805 0.011048 14 H 0.004367 0.001910 15 H -0.006576 -0.000785 16 O -0.002689 0.033343 17 O 0.037943 -0.214511 18 H 0.027209 0.050196 19 O 8.871795 -0.305880 20 O -0.305880 8.986079 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004023 0.002471 -0.002601 0.001680 0.004301 -0.003592 2 H 0.002471 -0.002459 0.001652 -0.001837 0.000708 0.000102 3 H -0.002601 0.001652 0.002098 -0.004255 0.005589 -0.000039 4 H 0.001680 -0.001837 -0.004255 0.012256 -0.013982 -0.000084 5 C 0.004301 0.000708 0.005589 -0.013982 0.009275 -0.004448 6 H -0.003592 0.000102 -0.000039 -0.000084 -0.004448 0.004052 7 C -0.003359 -0.000817 0.000666 -0.000733 -0.004061 0.004402 8 H -0.002868 0.001242 -0.000271 -0.000137 0.003099 0.000951 9 C -0.002950 0.000048 -0.000298 -0.000158 0.004690 0.000891 10 H 0.002162 0.000004 -0.000776 0.000956 -0.009224 0.000599 11 H -0.001451 0.000001 0.000248 -0.000530 0.008759 -0.000225 12 C 0.000627 -0.000026 -0.000110 0.000287 -0.003138 0.000224 13 H 0.000185 0.000066 -0.000033 0.000004 -0.000845 0.000122 14 H 0.000025 -0.000013 -0.000002 0.000035 -0.000128 0.000041 15 H -0.000031 -0.000051 0.000043 0.000016 0.000402 -0.000063 16 O 0.002289 -0.001668 -0.002157 0.010068 -0.011196 -0.001648 17 O 0.001650 0.000213 0.000308 -0.001481 -0.008371 -0.000551 18 H -0.002768 -0.000062 -0.000035 -0.000349 0.008726 -0.000749 19 O 0.001656 -0.000018 -0.000287 0.000987 -0.013121 -0.001918 20 O -0.000531 0.000055 0.000234 -0.000820 0.008394 0.004819 7 8 9 10 11 12 1 C -0.003359 -0.002868 -0.002950 0.002162 -0.001451 0.000627 2 H -0.000817 0.001242 0.000048 0.000004 0.000001 -0.000026 3 H 0.000666 -0.000271 -0.000298 -0.000776 0.000248 -0.000110 4 H -0.000733 -0.000137 -0.000158 0.000956 -0.000530 0.000287 5 C -0.004061 0.003099 0.004690 -0.009224 0.008759 -0.003138 6 H 0.004402 0.000951 0.000891 0.000599 -0.000225 0.000224 7 C -0.008018 -0.000545 0.005067 0.000374 -0.003927 0.003572 8 H -0.000545 -0.004369 0.001866 -0.000956 -0.000018 -0.000098 9 C 0.005067 0.001866 -0.003623 -0.002398 0.000475 -0.001206 10 H 0.000374 -0.000956 -0.002398 0.017346 -0.010208 0.001677 11 H -0.003927 -0.000018 0.000475 -0.010208 0.009717 -0.001625 12 C 0.003572 -0.000098 -0.001206 0.001677 -0.001625 0.000720 13 H 0.000393 -0.000322 0.000968 0.001991 -0.001679 0.000402 14 H 0.002309 0.000276 -0.001340 0.000359 -0.000658 0.000277 15 H -0.000598 -0.000090 0.000836 -0.001872 0.000975 -0.000520 16 O -0.010084 0.002205 0.000977 0.000068 -0.000452 -0.000274 17 O 0.020980 -0.000410 -0.000708 0.000706 -0.000319 0.000872 18 H -0.004470 -0.001484 -0.003690 0.000038 -0.000905 0.000419 19 O 0.013368 0.005391 -0.006887 -0.003370 0.003261 -0.002336 20 O -0.008554 0.001839 0.004398 0.001672 -0.002044 0.000454 13 14 15 16 17 18 1 C 0.000185 0.000025 -0.000031 0.002289 0.001650 -0.002768 2 H 0.000066 -0.000013 -0.000051 -0.001668 0.000213 -0.000062 3 H -0.000033 -0.000002 0.000043 -0.002157 0.000308 -0.000035 4 H 0.000004 0.000035 0.000016 0.010068 -0.001481 -0.000349 5 C -0.000845 -0.000128 0.000402 -0.011196 -0.008371 0.008726 6 H 0.000122 0.000041 -0.000063 -0.001648 -0.000551 -0.000749 7 C 0.000393 0.002309 -0.000598 -0.010084 0.020980 -0.004470 8 H -0.000322 0.000276 -0.000090 0.002205 -0.000410 -0.001484 9 C 0.000968 -0.001340 0.000836 0.000977 -0.000708 -0.003690 10 H 0.001991 0.000359 -0.001872 0.000068 0.000706 0.000038 11 H -0.001679 -0.000658 0.000975 -0.000452 -0.000319 -0.000905 12 C 0.000402 0.000277 -0.000520 -0.000274 0.000872 0.000419 13 H 0.002081 -0.000487 -0.000811 -0.000120 0.000097 0.000196 14 H -0.000487 -0.001401 0.000823 0.000018 0.000077 0.000002 15 H -0.000811 0.000823 0.000570 0.000001 0.000006 0.000002 16 O -0.000120 0.000018 0.000001 0.276595 -0.075673 -0.002788 17 O 0.000097 0.000077 0.000006 -0.075673 0.450004 0.022719 18 H 0.000196 0.000002 0.000002 -0.002788 0.022719 -0.109597 19 O -0.003437 -0.000514 0.000862 -0.026225 0.024951 -0.006157 20 O 0.001042 0.000005 -0.000230 0.017805 -0.075377 0.031253 19 20 1 C 0.001656 -0.000531 2 H -0.000018 0.000055 3 H -0.000287 0.000234 4 H 0.000987 -0.000820 5 C -0.013121 0.008394 6 H -0.001918 0.004819 7 C 0.013368 -0.008554 8 H 0.005391 0.001839 9 C -0.006887 0.004398 10 H -0.003370 0.001672 11 H 0.003261 -0.002044 12 C -0.002336 0.000454 13 H -0.003437 0.001042 14 H -0.000514 0.000005 15 H 0.000862 -0.000230 16 O -0.026225 0.017805 17 O 0.024951 -0.075377 18 H -0.006157 0.031253 19 O 0.267064 -0.080211 20 O -0.080211 0.457513 Mulliken charges and spin densities: 1 2 1 C -1.112114 0.000918 2 H 0.240231 -0.000390 3 H 0.314716 -0.000024 4 H 0.202212 0.001924 5 C 0.451118 -0.014572 6 H 0.420143 0.002886 7 C 0.553913 0.005964 8 H 0.436645 0.005302 9 C -0.446196 -0.003044 10 H 0.365534 -0.000853 11 H 0.227679 -0.000608 12 C -1.068447 0.000196 13 H 0.280295 -0.000186 14 H 0.250075 -0.000297 15 H 0.252031 0.000268 16 O -0.395762 0.177743 17 O -0.418023 0.359693 18 H 0.324076 -0.069698 19 O -0.433977 0.173060 20 O -0.444148 0.361717 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.354955 0.002427 5 C 0.871261 -0.011686 7 C 0.990558 0.011266 9 C 0.147018 -0.004505 12 C -0.286046 -0.000018 16 O -0.395762 0.177743 17 O -0.093948 0.289994 19 O -0.433977 0.173060 20 O -0.444148 0.361717 APT charges: 1 1 C 0.061281 2 H 0.006807 3 H 0.004511 4 H 0.014788 5 C 0.241471 6 H -0.008182 7 C 0.270162 8 H -0.014693 9 C 0.079272 10 H -0.028043 11 H -0.010106 12 C 0.066558 13 H 0.017857 14 H -0.016054 15 H -0.017104 16 O -0.260330 17 O 0.208919 18 H -0.524888 19 O -0.270368 20 O 0.178140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087387 5 C 0.233289 7 C 0.255470 9 C 0.041123 12 C 0.051258 16 O -0.260330 17 O -0.315969 19 O -0.270368 20 O 0.178140 Electronic spatial extent (au): = 1302.2207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9718 Y= 3.7976 Z= -0.8432 Tot= 4.3613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8022 YY= -55.3112 ZZ= -54.4688 XY= -1.5692 XZ= 0.4651 YZ= 1.0121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9415 YY= 0.5495 ZZ= 1.3920 XY= -1.5692 XZ= 0.4651 YZ= 1.0121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6218 YYY= -2.8475 ZZZ= 1.4964 XYY= -7.6593 XXY= 2.0372 XXZ= -1.8952 XZZ= -3.3970 YZZ= -2.0506 YYZ= -0.9442 XYZ= 0.4672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -990.7916 YYYY= -552.7557 ZZZZ= -141.5372 XXXY= -12.2270 XXXZ= -3.5355 YYYX= 6.0548 YYYZ= 1.5349 ZZZX= 1.5243 ZZZY= 5.5617 XXYY= -248.7040 XXZZ= -183.9082 YYZZ= -112.9288 XXYZ= -2.6463 YYXZ= 2.9338 ZZXY= 2.4123 N-N= 5.198608216396D+02 E-N=-2.206203066476D+03 KE= 4.949918566318D+02 Exact polarizability: 122.061 -11.171 92.026 6.284 2.016 70.476 Approx polarizability: 109.675 -6.597 98.028 6.013 6.382 86.257 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00007 -0.08090 -0.02887 -0.02699 2 H(1) -0.00006 -0.27133 -0.09682 -0.09051 3 H(1) 0.00017 0.77701 0.27725 0.25918 4 H(1) 0.00023 1.02771 0.36671 0.34281 5 C(13) -0.00090 -1.01389 -0.36178 -0.33820 6 H(1) -0.00001 -0.05324 -0.01900 -0.01776 7 C(13) 0.00203 2.27782 0.81278 0.75980 8 H(1) -0.00039 -1.76541 -0.62994 -0.58888 9 C(13) -0.00190 -2.13636 -0.76231 -0.71261 10 H(1) 0.00002 0.09778 0.03489 0.03262 11 H(1) 0.00011 0.48441 0.17285 0.16158 12 C(13) 0.00110 1.23749 0.44157 0.41278 13 H(1) 0.00003 0.14897 0.05316 0.04969 14 H(1) 0.00002 0.09738 0.03475 0.03248 15 H(1) -0.00002 -0.08031 -0.02866 -0.02679 16 O(17) 0.02596 -15.73933 -5.61618 -5.25008 17 O(17) -0.00563 3.41054 1.21697 1.13763 18 H(1) -0.02508 -112.12434 -40.00875 -37.40065 19 O(17) 0.02714 -16.44971 -5.86966 -5.48703 20 O(17) -0.00687 4.16745 1.48705 1.39011 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002419 0.006638 -0.004219 2 Atom -0.002377 0.004688 -0.002311 3 Atom -0.001127 0.002948 -0.001820 4 Atom -0.002605 0.005499 -0.002894 5 Atom -0.001959 0.006814 -0.004855 6 Atom -0.001740 0.001847 -0.000107 7 Atom 0.004323 0.003270 -0.007593 8 Atom -0.001520 0.006712 -0.005192 9 Atom -0.000868 0.000235 0.000633 10 Atom -0.000067 0.001695 -0.001628 11 Atom 0.000313 -0.000091 -0.000222 12 Atom 0.004139 -0.001390 -0.002750 13 Atom 0.006284 -0.003053 -0.003232 14 Atom 0.001922 -0.000770 -0.001153 15 Atom 0.001907 -0.000310 -0.001597 16 Atom 0.232611 -0.067222 -0.165389 17 Atom 0.633763 -0.219930 -0.413833 18 Atom 0.146364 -0.060141 -0.086223 19 Atom 0.860282 -0.413260 -0.447021 20 Atom 1.454614 -0.731858 -0.722756 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003059 0.000808 0.000097 2 Atom 0.000876 0.000566 0.002579 3 Atom 0.001310 -0.000229 -0.000685 4 Atom -0.000827 0.000254 -0.001525 5 Atom 0.004042 -0.000905 -0.005760 6 Atom 0.003084 -0.004524 -0.008018 7 Atom 0.003804 0.004712 -0.004930 8 Atom 0.003720 0.002335 0.005377 9 Atom 0.004892 -0.002731 -0.003173 10 Atom 0.002359 -0.001070 -0.001263 11 Atom 0.004157 -0.004370 -0.003970 12 Atom 0.003226 -0.000466 -0.000021 13 Atom 0.001399 0.000235 0.000239 14 Atom 0.001308 -0.000706 -0.000248 15 Atom 0.002200 0.000658 0.000448 16 Atom -0.541852 0.480654 -0.400775 17 Atom -0.948336 0.775823 -0.506858 18 Atom -0.086570 0.018417 0.003340 19 Atom -0.236395 -0.267101 0.028528 20 Atom -0.459707 -0.476078 0.089215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -0.625 -0.223 -0.208 -0.4821 0.1231 0.8674 1 C(13) Bbb -0.0029 -0.393 -0.140 -0.131 0.8252 -0.2688 0.4968 Bcc 0.0076 1.018 0.363 0.339 0.2944 0.9553 0.0280 Baa -0.0033 -1.734 -0.619 -0.578 -0.3286 -0.2588 0.9083 2 H(1) Bbb -0.0024 -1.287 -0.459 -0.429 0.9362 -0.2162 0.2771 Bcc 0.0057 3.021 1.078 1.008 0.1247 0.9414 0.3134 Baa -0.0019 -1.025 -0.366 -0.342 0.1007 0.1119 0.9886 3 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 0.9547 -0.2904 -0.0644 Bcc 0.0034 1.831 0.653 0.611 0.2799 0.9503 -0.1361 Baa -0.0032 -1.700 -0.607 -0.567 -0.2100 0.1496 0.9662 4 H(1) Bbb -0.0027 -1.424 -0.508 -0.475 0.9725 0.1340 0.1906 Bcc 0.0059 3.124 1.115 1.042 -0.1010 0.9796 -0.1737 Baa -0.0073 -0.984 -0.351 -0.328 -0.1577 0.4107 0.8980 5 C(13) Bbb -0.0032 -0.428 -0.153 -0.143 0.9370 -0.2247 0.2674 Bcc 0.0105 1.411 0.504 0.471 0.3116 0.8836 -0.3494 Baa -0.0076 -4.074 -1.454 -1.359 0.3031 0.5558 0.7741 6 H(1) Bbb -0.0035 -1.875 -0.669 -0.625 0.8725 -0.4885 0.0091 Bcc 0.0111 5.949 2.123 1.984 0.3831 0.6726 -0.6331 Baa -0.0116 -1.558 -0.556 -0.520 -0.3439 0.3734 0.8616 7 C(13) Bbb 0.0040 0.532 0.190 0.177 -0.5329 0.6778 -0.5065 Bcc 0.0076 1.026 0.366 0.342 0.7731 0.6334 0.0341 Baa -0.0074 -3.954 -1.411 -1.319 -0.1748 -0.3098 0.9346 8 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.9232 -0.3816 0.0462 Bcc 0.0104 5.523 1.971 1.842 0.3423 0.8709 0.3527 Baa -0.0052 -0.703 -0.251 -0.235 0.7402 -0.6722 -0.0189 9 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 0.3712 0.3850 0.8450 Bcc 0.0073 0.973 0.347 0.325 0.5607 0.6324 -0.5344 Baa -0.0022 -1.160 -0.414 -0.387 0.4085 0.0484 0.9115 10 H(1) Bbb -0.0017 -0.883 -0.315 -0.295 0.7265 -0.6218 -0.2925 Bcc 0.0038 2.043 0.729 0.682 0.5526 0.7817 -0.2892 Baa -0.0043 -2.314 -0.826 -0.772 0.6379 0.0905 0.7648 11 H(1) Bbb -0.0040 -2.137 -0.763 -0.713 -0.4821 0.8213 0.3049 Bcc 0.0083 4.451 1.588 1.485 0.6006 0.5632 -0.5676 Baa -0.0030 -0.403 -0.144 -0.135 -0.3616 0.7143 -0.5992 12 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 -0.2128 0.5625 0.7990 Bcc 0.0056 0.758 0.270 0.253 0.9077 0.4164 -0.0514 Baa -0.0035 -1.841 -0.657 -0.614 -0.0866 0.7185 -0.6901 13 H(1) Bbb -0.0030 -1.625 -0.580 -0.542 -0.1202 0.6801 0.7232 Bcc 0.0065 3.466 1.237 1.156 0.9890 0.1456 0.0275 Baa -0.0013 -0.713 -0.254 -0.238 0.3915 -0.5980 0.6993 14 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.1399 0.7125 0.6876 Bcc 0.0026 1.388 0.495 0.463 0.9095 0.3671 -0.1953 Baa -0.0017 -0.929 -0.331 -0.310 0.1029 -0.4377 0.8932 15 H(1) Bbb -0.0016 -0.879 -0.314 -0.293 -0.5324 0.7343 0.4212 Bcc 0.0034 1.808 0.645 0.603 0.8402 0.5189 0.1574 Baa -0.5201 37.633 13.428 12.553 -0.0081 0.6573 0.7536 16 O(17) Bbb -0.4648 33.632 12.001 11.218 0.7203 0.5266 -0.4515 Bcc 0.9849 -71.265 -25.429 -23.771 0.6936 -0.5392 0.4777 Baa -0.8352 60.437 21.566 20.160 0.3151 0.8437 0.4347 17 O(17) Bbb -0.8256 59.739 21.316 19.927 -0.5598 -0.2047 0.8029 Bcc 1.6608 -120.176 -42.882 -40.087 0.7664 -0.4963 0.4078 Baa -0.0991 -52.872 -18.866 -17.636 0.3019 0.7242 -0.6200 18 H(1) Bbb -0.0797 -42.549 -15.183 -14.193 0.1662 0.6004 0.7822 Bcc 0.1788 95.421 34.049 31.829 0.9387 -0.3392 0.0609 Baa -0.5054 36.569 13.049 12.198 0.2347 0.3177 0.9187 19 O(17) Bbb -0.4486 32.461 11.583 10.828 0.0975 0.9326 -0.3474 Bcc 0.9540 -69.031 -24.632 -23.026 0.9672 -0.1711 -0.1879 Baa -0.8299 60.048 21.427 20.030 0.2768 0.7378 0.6157 20 O(17) Bbb -0.8165 59.080 21.081 19.707 0.0288 -0.6468 0.7621 Bcc 1.6463 -119.128 -42.508 -39.737 0.9605 -0.1932 -0.2003 --------------------------------------------------------------------------------- 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 ----2366.5945 -10.3598 -7.0567 0.0011 0.0011 0.0014 Low frequencies --- 4.3080 61.4108 88.7225 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.4702307 9.1593725 3.1937405 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 -- -2366.5944 61.3791 88.7149 Red. masses -- 1.1311 5.0652 2.2062 Frc consts -- 3.7326 0.0112 0.0102 IR Inten -- 5209.7422 0.0430 0.3796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.03 0.19 0.07 0.00 0.10 2 1 0.00 0.00 0.00 -0.16 -0.12 0.21 0.05 -0.08 0.11 3 1 0.00 -0.01 0.00 -0.08 0.09 0.33 0.11 -0.01 0.17 4 1 0.00 0.01 0.00 -0.07 0.06 0.18 0.10 0.08 0.10 5 6 0.01 0.01 -0.01 -0.02 0.08 0.02 0.02 0.01 0.01 6 1 -0.01 -0.01 0.01 0.03 0.21 0.00 0.01 0.07 0.00 7 6 0.00 -0.02 0.01 -0.01 0.07 0.01 0.01 -0.05 -0.02 8 1 0.00 0.01 -0.01 0.06 0.15 -0.04 0.06 -0.04 -0.04 9 6 0.00 0.00 0.00 -0.06 -0.05 -0.07 -0.02 -0.12 -0.07 10 1 0.01 0.00 -0.01 0.01 -0.05 -0.06 -0.15 -0.20 -0.31 11 1 0.00 0.00 0.00 -0.18 -0.02 -0.06 0.04 -0.34 0.08 12 6 0.00 0.00 0.00 -0.04 -0.19 -0.17 0.03 0.21 0.00 13 1 -0.01 0.00 0.00 -0.11 -0.21 -0.22 0.14 0.31 0.32 14 1 0.00 0.00 0.00 -0.08 -0.23 -0.23 0.00 0.06 -0.06 15 1 0.00 0.00 0.00 0.08 -0.25 -0.16 0.00 0.50 -0.20 16 8 -0.01 -0.03 -0.02 -0.03 -0.02 -0.13 -0.02 0.02 -0.04 17 8 -0.02 0.04 0.02 0.15 -0.02 -0.20 0.00 0.03 -0.07 18 1 0.94 -0.32 0.07 0.16 -0.01 -0.01 -0.02 -0.01 0.00 19 8 0.00 0.03 0.03 -0.04 0.12 0.15 -0.03 -0.03 0.03 20 8 -0.04 -0.01 -0.03 0.11 0.00 0.20 -0.05 -0.07 0.06 4 5 6 A A A Frequencies -- 181.1698 213.5085 217.2535 Red. masses -- 1.9308 1.8373 1.0928 Frc consts -- 0.0373 0.0493 0.0304 IR Inten -- 0.6036 0.4351 0.3222 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.05 0.03 -0.01 0.09 0.00 0.01 0.02 2 1 -0.03 0.02 -0.06 -0.17 -0.21 0.10 0.51 0.12 0.04 3 1 0.18 -0.07 0.04 0.16 -0.01 0.38 -0.25 0.06 -0.46 4 1 0.17 0.05 -0.17 0.15 0.17 -0.03 -0.27 -0.15 0.43 5 6 0.02 -0.03 0.02 -0.03 0.01 -0.08 -0.01 0.01 0.00 6 1 0.08 -0.05 0.02 -0.09 0.08 -0.09 -0.04 0.04 0.00 7 6 -0.01 -0.05 0.08 0.00 0.01 -0.13 0.00 -0.01 -0.03 8 1 -0.04 -0.07 0.09 0.00 0.05 -0.15 0.02 0.00 -0.04 9 6 -0.04 0.08 0.06 0.04 0.00 -0.08 0.01 -0.01 -0.02 10 1 -0.11 0.13 0.21 0.07 0.00 -0.07 0.00 -0.01 -0.02 11 1 -0.06 0.21 -0.02 0.12 0.00 -0.10 0.04 -0.02 -0.02 12 6 0.04 0.07 -0.12 -0.04 0.00 0.09 0.00 0.01 0.02 13 1 0.24 -0.06 -0.52 0.03 -0.10 -0.21 0.08 -0.04 -0.16 14 1 -0.02 0.51 -0.10 0.10 0.33 0.31 0.04 0.23 0.12 15 1 -0.04 -0.23 0.13 -0.33 -0.23 0.33 -0.14 -0.12 0.15 16 8 -0.05 0.03 -0.04 -0.01 0.03 -0.03 0.01 -0.01 0.00 17 8 -0.02 0.01 -0.04 -0.01 -0.04 0.08 0.01 0.02 -0.03 18 1 -0.02 0.00 0.02 -0.01 -0.04 0.07 0.00 -0.01 0.00 19 8 0.01 -0.06 0.05 0.04 0.04 -0.04 -0.01 0.00 0.00 20 8 -0.04 -0.06 0.06 -0.01 -0.04 0.04 -0.01 -0.03 0.03 7 8 9 A A A Frequencies -- 255.0559 278.7575 318.1556 Red. masses -- 2.3670 2.8598 5.2605 Frc consts -- 0.0907 0.1309 0.3137 IR Inten -- 0.4453 0.8418 1.0241 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.02 0.03 -0.12 -0.06 0.06 -0.04 0.08 -0.08 2 1 0.43 0.06 0.04 -0.07 -0.19 0.08 -0.30 0.18 -0.12 3 1 0.19 -0.10 -0.16 -0.25 0.11 0.06 0.05 0.03 0.06 4 1 0.13 0.16 0.21 -0.21 -0.18 0.16 0.08 0.04 -0.35 5 6 -0.04 -0.01 -0.02 0.03 -0.01 -0.06 0.00 0.04 0.08 6 1 -0.04 0.03 -0.03 0.03 0.03 -0.07 -0.10 -0.03 0.10 7 6 -0.06 -0.01 -0.01 0.05 0.00 -0.05 0.00 -0.01 -0.07 8 1 -0.10 -0.02 0.00 -0.02 -0.02 -0.02 0.06 -0.10 -0.03 9 6 -0.07 0.11 0.01 0.13 0.13 0.04 -0.06 0.12 -0.08 10 1 -0.04 0.15 0.14 0.16 0.20 0.23 -0.05 0.16 0.06 11 1 -0.07 0.22 -0.07 0.16 0.31 -0.10 -0.03 0.22 -0.16 12 6 -0.12 -0.01 0.02 0.13 -0.01 -0.01 -0.18 0.01 0.05 13 1 -0.35 0.07 0.28 -0.04 0.05 0.19 -0.37 0.04 0.14 14 1 -0.12 -0.38 -0.05 0.08 -0.32 -0.14 -0.05 -0.15 0.17 15 1 0.06 0.16 -0.15 0.37 0.12 -0.17 -0.23 0.05 0.04 16 8 -0.10 0.04 -0.06 -0.01 0.04 -0.07 0.18 -0.08 0.18 17 8 0.03 -0.07 0.03 -0.09 0.01 0.00 0.11 0.18 -0.14 18 1 0.06 -0.01 0.04 -0.11 -0.04 0.09 0.04 -0.04 -0.04 19 8 0.09 -0.02 -0.02 0.07 0.00 -0.03 0.04 -0.06 -0.07 20 8 0.05 -0.05 0.02 -0.14 -0.09 0.11 -0.06 -0.24 0.11 10 11 12 A A A Frequencies -- 346.0305 370.9575 436.8169 Red. masses -- 4.8738 7.0937 3.6885 Frc consts -- 0.3438 0.5751 0.4147 IR Inten -- 1.6318 2.9141 2.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.05 0.03 -0.11 0.18 0.01 0.00 0.17 -0.03 2 1 0.31 -0.14 0.06 -0.15 0.09 0.02 0.01 0.40 -0.06 3 1 0.31 -0.19 0.06 -0.19 0.32 0.06 0.20 -0.12 -0.10 4 1 0.23 0.23 0.13 -0.15 0.09 0.03 0.13 0.36 -0.15 5 6 -0.01 -0.04 -0.09 0.01 0.19 -0.10 -0.21 0.06 0.10 6 1 -0.11 -0.05 -0.08 0.02 0.25 -0.11 -0.33 0.07 0.11 7 6 -0.03 0.05 -0.08 -0.09 -0.06 -0.01 -0.04 0.03 -0.07 8 1 -0.10 0.09 -0.08 -0.17 -0.20 0.08 -0.03 0.01 -0.05 9 6 0.05 0.12 0.02 -0.01 -0.01 0.12 0.12 -0.03 0.02 10 1 0.06 0.19 0.22 -0.06 0.02 0.21 0.20 -0.06 -0.04 11 1 0.09 0.30 -0.11 0.01 0.09 0.04 0.18 -0.07 0.04 12 6 0.05 0.03 -0.03 0.07 0.02 -0.04 0.20 -0.03 0.01 13 1 -0.03 0.05 0.03 0.16 0.03 -0.03 0.28 -0.03 -0.01 14 1 0.01 -0.10 -0.10 -0.06 0.03 -0.19 0.12 0.01 -0.07 15 1 0.18 0.06 -0.09 0.21 0.05 -0.10 0.26 -0.02 -0.01 16 8 0.16 -0.20 0.07 0.07 0.16 -0.07 -0.18 -0.09 0.10 17 8 -0.04 -0.08 -0.02 0.21 -0.08 0.23 0.00 -0.05 -0.07 18 1 -0.08 -0.15 -0.05 0.10 -0.11 -0.03 0.07 -0.01 -0.02 19 8 -0.31 0.13 0.03 -0.28 -0.10 -0.07 0.03 0.03 -0.06 20 8 -0.05 0.05 0.02 0.12 -0.26 -0.08 0.02 -0.07 0.02 13 14 15 A A A Frequencies -- 529.9700 555.0176 657.3882 Red. masses -- 4.8167 2.9085 3.5939 Frc consts -- 0.7971 0.5279 0.9151 IR Inten -- 2.7018 5.8431 3.3630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.22 0.02 -0.01 0.05 0.00 0.04 -0.17 -0.01 2 1 0.01 0.34 0.00 -0.12 0.30 -0.05 0.04 -0.12 -0.02 3 1 0.01 0.18 -0.05 -0.04 0.04 -0.10 0.04 -0.19 -0.04 4 1 0.02 0.19 -0.03 0.01 -0.14 -0.18 0.04 -0.22 -0.03 5 6 0.10 0.14 0.03 0.09 0.01 0.18 0.05 -0.06 0.12 6 1 0.29 0.24 0.00 0.18 0.06 0.16 0.15 -0.17 0.13 7 6 0.04 0.12 0.12 0.15 -0.06 0.01 0.03 0.18 0.07 8 1 0.04 -0.02 0.19 0.43 -0.09 -0.03 0.01 -0.01 0.18 9 6 -0.06 -0.01 0.06 0.08 0.06 -0.18 0.01 0.07 0.02 10 1 -0.04 -0.11 -0.25 0.04 0.15 0.09 0.06 -0.11 -0.49 11 1 -0.21 -0.26 0.26 0.12 0.25 -0.32 -0.12 -0.35 0.34 12 6 -0.05 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 13 1 -0.04 -0.03 -0.07 -0.20 0.04 0.09 -0.11 -0.05 -0.13 14 1 -0.08 0.04 -0.02 0.19 -0.08 0.24 0.00 -0.03 -0.01 15 1 -0.03 -0.06 0.03 -0.23 0.05 0.03 0.10 -0.14 0.07 16 8 0.15 -0.15 -0.13 -0.10 0.00 -0.05 -0.10 0.06 0.00 17 8 -0.09 -0.22 0.02 0.00 -0.10 0.02 0.14 -0.01 0.02 18 1 -0.12 -0.20 0.09 -0.02 0.00 -0.03 0.06 0.06 -0.09 19 8 0.11 0.00 -0.08 -0.13 -0.02 0.05 -0.08 0.13 -0.17 20 8 -0.18 -0.01 0.02 -0.01 0.02 -0.02 -0.09 -0.10 0.00 16 17 18 A A A Frequencies -- 682.1550 779.6495 854.9532 Red. masses -- 8.5460 1.9102 1.0709 Frc consts -- 2.3430 0.6841 0.4612 IR Inten -- 1.2854 1.8352 73.4836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.02 -0.03 0.01 0.00 0.01 0.00 2 1 -0.01 0.04 -0.01 -0.06 0.08 -0.01 -0.01 0.00 0.00 3 1 0.03 -0.09 -0.04 -0.02 -0.01 -0.04 -0.01 0.03 0.00 4 1 0.01 0.05 -0.03 0.02 -0.16 -0.09 0.00 0.00 0.00 5 6 -0.11 -0.02 -0.01 0.06 0.00 0.06 0.01 0.00 -0.01 6 1 -0.19 0.05 -0.02 0.08 0.04 0.05 -0.01 0.05 -0.02 7 6 -0.06 -0.13 -0.07 0.00 -0.03 -0.03 0.00 -0.03 0.00 8 1 -0.04 -0.01 -0.13 0.12 -0.03 -0.05 -0.01 0.00 -0.01 9 6 -0.02 -0.07 0.01 -0.06 -0.13 0.06 0.00 0.00 0.01 10 1 -0.01 0.06 0.37 0.11 0.03 0.53 -0.04 -0.01 -0.01 11 1 0.09 0.25 -0.23 -0.11 0.30 -0.22 0.04 -0.03 0.02 12 6 0.01 -0.01 0.01 -0.04 -0.03 0.01 0.00 0.01 0.00 13 1 0.17 0.03 0.10 0.42 0.04 0.19 -0.04 0.00 -0.03 14 1 -0.03 0.06 -0.03 -0.18 0.22 -0.11 -0.01 -0.02 -0.01 15 1 -0.04 0.11 -0.06 -0.16 0.24 -0.16 0.03 -0.02 0.01 16 8 0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 17 8 0.46 -0.09 0.03 -0.03 -0.01 0.00 -0.03 -0.02 0.02 18 1 0.13 0.25 -0.04 0.01 -0.01 -0.02 0.24 0.60 -0.75 19 8 0.07 -0.06 0.03 0.01 0.13 -0.11 0.01 0.02 0.01 20 8 -0.42 0.26 0.01 0.02 -0.02 0.03 -0.01 -0.02 0.02 19 20 21 A A A Frequencies -- 871.4724 874.3724 963.3263 Red. masses -- 1.6583 2.2237 1.9593 Frc consts -- 0.7420 1.0016 1.0712 IR Inten -- 14.1912 4.1422 16.1070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.06 0.10 -0.06 0.04 0.01 0.01 2 1 0.14 -0.27 0.02 -0.05 -0.43 0.01 -0.09 0.04 0.00 3 1 0.06 -0.02 0.10 -0.21 0.63 0.28 -0.08 0.14 -0.01 4 1 -0.04 0.26 0.18 -0.14 -0.09 0.20 0.00 -0.20 -0.05 5 6 -0.04 0.01 -0.05 0.13 0.03 -0.10 0.02 0.00 0.00 6 1 0.05 -0.19 -0.02 0.02 -0.30 -0.03 0.03 0.04 -0.01 7 6 0.03 0.15 0.11 0.04 -0.05 0.00 -0.14 -0.09 0.06 8 1 0.02 0.10 0.14 0.03 -0.06 0.01 -0.31 -0.15 0.13 9 6 0.01 -0.02 -0.06 0.00 -0.01 0.03 -0.07 0.03 -0.08 10 1 0.28 0.04 0.13 -0.08 -0.01 0.01 -0.24 0.03 -0.05 11 1 -0.31 0.18 -0.14 0.03 -0.04 0.04 -0.29 0.04 -0.05 12 6 0.02 -0.05 -0.03 -0.03 0.01 -0.01 0.17 -0.03 -0.02 13 1 0.23 0.05 0.24 -0.07 0.00 -0.05 -0.09 0.03 0.16 14 1 0.18 0.12 0.18 -0.06 -0.01 -0.04 0.54 -0.16 0.39 15 1 -0.38 0.21 -0.12 0.03 -0.03 0.01 -0.21 -0.03 0.07 16 8 -0.01 0.00 0.01 -0.14 -0.05 0.12 0.02 -0.01 0.00 17 8 0.01 0.00 0.00 0.03 -0.03 -0.04 -0.01 0.00 0.00 18 1 0.04 0.09 -0.12 0.00 -0.02 0.07 0.01 -0.02 0.02 19 8 0.00 -0.06 0.03 0.00 0.02 -0.03 0.01 0.06 -0.06 20 8 -0.02 -0.04 -0.03 -0.01 0.01 0.01 0.01 0.03 0.04 22 23 24 A A A Frequencies -- 982.1150 1050.4494 1067.1436 Red. masses -- 1.7816 2.1220 2.2245 Frc consts -- 1.0124 1.3795 1.4925 IR Inten -- 17.6569 0.3463 18.2904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.04 -0.01 -0.04 0.04 0.00 -0.12 0.00 2 1 0.23 -0.16 0.02 -0.05 0.21 0.00 0.03 0.03 -0.02 3 1 0.16 -0.25 0.07 0.01 -0.15 -0.13 0.06 -0.26 -0.13 4 1 -0.03 0.58 0.20 0.06 -0.10 -0.14 0.08 -0.11 -0.15 5 6 -0.06 -0.03 -0.01 0.00 0.05 -0.08 0.03 0.18 -0.09 6 1 0.08 -0.21 0.01 -0.16 0.27 -0.11 -0.13 0.42 -0.12 7 6 0.11 -0.11 0.07 0.03 -0.07 0.04 0.10 0.06 -0.02 8 1 0.26 -0.20 0.09 -0.35 -0.19 0.19 0.23 0.20 -0.12 9 6 0.00 -0.04 0.03 0.18 0.00 0.09 -0.09 -0.05 0.05 10 1 -0.31 0.00 0.12 0.29 -0.05 -0.04 -0.43 0.01 0.23 11 1 0.04 -0.01 0.01 -0.01 -0.09 0.19 -0.19 0.06 -0.01 12 6 0.00 0.04 -0.02 -0.11 0.01 -0.14 0.06 0.03 0.00 13 1 -0.24 0.01 -0.06 -0.19 0.08 0.06 -0.22 0.02 -0.03 14 1 0.11 -0.12 0.08 0.09 0.05 0.11 0.20 -0.15 0.12 15 1 -0.01 -0.09 0.07 -0.48 0.13 -0.13 0.03 -0.12 0.12 16 8 0.02 0.01 -0.03 -0.03 -0.02 0.03 -0.06 -0.03 0.06 17 8 0.01 0.03 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 18 1 -0.04 -0.02 0.03 0.00 0.00 0.04 -0.08 0.01 0.03 19 8 0.00 0.08 -0.07 -0.01 0.00 -0.04 0.02 0.00 0.05 20 8 0.01 0.01 0.03 0.01 0.03 0.04 -0.02 -0.04 -0.05 25 26 27 A A A Frequencies -- 1104.6082 1119.7866 1130.9059 Red. masses -- 2.7344 3.7380 2.5151 Frc consts -- 1.9658 2.7616 1.8952 IR Inten -- 16.4670 63.4901 3.2026 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.07 -0.04 -0.02 -0.01 -0.05 0.04 0.07 2 1 -0.17 0.31 0.03 0.12 -0.02 0.01 -0.01 0.36 0.03 3 1 -0.12 0.25 -0.02 0.08 -0.17 -0.01 0.01 -0.11 -0.10 4 1 0.00 -0.10 -0.04 0.02 0.16 0.01 0.07 0.14 -0.10 5 6 -0.03 -0.21 0.00 0.10 0.08 -0.02 0.07 -0.08 -0.10 6 1 -0.19 -0.27 0.01 0.41 0.04 -0.02 -0.10 0.00 -0.12 7 6 0.06 0.04 -0.03 -0.17 -0.09 0.10 0.14 -0.06 -0.05 8 1 -0.14 0.40 -0.19 -0.15 0.12 -0.01 0.00 -0.08 -0.02 9 6 0.02 -0.05 0.10 0.06 0.00 -0.10 -0.10 0.13 -0.01 10 1 -0.19 -0.02 0.18 0.27 0.01 -0.05 -0.05 0.04 -0.27 11 1 -0.12 0.00 0.10 0.37 0.00 -0.16 -0.46 -0.09 0.21 12 6 0.00 0.03 -0.08 -0.03 0.01 0.02 0.03 -0.10 0.07 13 1 -0.26 0.06 0.02 0.04 -0.02 -0.08 0.43 -0.05 0.17 14 1 0.21 -0.09 0.15 -0.13 0.02 -0.10 -0.11 0.19 -0.04 15 1 -0.23 -0.03 0.02 0.13 0.00 -0.01 0.02 0.13 -0.09 16 8 0.02 0.02 -0.03 -0.07 -0.16 -0.05 -0.07 -0.09 -0.03 17 8 0.02 0.01 0.00 0.05 0.12 0.09 0.03 0.09 0.05 18 1 -0.16 -0.01 -0.01 -0.46 0.10 0.00 -0.10 0.09 -0.02 19 8 0.03 0.10 0.09 0.06 0.14 0.11 -0.03 -0.01 -0.01 20 8 -0.04 -0.10 -0.12 -0.04 -0.10 -0.12 0.01 0.02 0.02 28 29 30 A A A Frequencies -- 1161.4894 1185.5877 1205.8583 Red. masses -- 5.0036 2.2869 2.7677 Frc consts -- 3.9771 1.8940 2.3712 IR Inten -- 7.8646 19.9570 5.0289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.02 -0.10 0.03 0.10 0.07 0.00 0.08 2 1 0.16 -0.08 0.00 0.10 0.44 0.06 -0.23 0.25 0.01 3 1 0.12 -0.26 0.02 0.08 -0.31 -0.13 -0.14 0.12 -0.16 4 1 -0.01 0.25 0.04 0.10 0.28 -0.12 0.07 -0.28 -0.14 5 6 0.06 0.05 0.01 0.17 -0.08 -0.09 -0.13 -0.04 -0.16 6 1 -0.06 0.09 0.01 0.37 -0.25 -0.07 -0.29 0.06 -0.18 7 6 0.01 -0.18 -0.01 -0.07 0.07 0.00 0.08 -0.02 0.23 8 1 -0.16 -0.10 -0.01 -0.29 0.17 -0.02 0.11 -0.12 0.29 9 6 -0.01 0.14 -0.01 -0.01 -0.07 -0.04 0.01 -0.04 -0.15 10 1 0.08 0.02 -0.34 0.01 -0.01 0.13 0.06 0.04 0.08 11 1 -0.16 -0.13 0.20 0.11 0.09 -0.17 0.07 0.07 -0.23 12 6 -0.01 -0.09 0.02 0.01 0.05 0.01 -0.03 0.03 0.09 13 1 0.37 -0.04 0.17 -0.13 0.00 -0.10 0.09 -0.06 -0.17 14 1 -0.09 0.20 -0.02 0.01 -0.10 -0.02 -0.23 -0.03 -0.16 15 1 -0.08 0.16 -0.14 0.11 -0.09 0.08 0.35 -0.06 0.06 16 8 0.06 0.22 0.16 -0.03 0.06 0.09 0.02 0.04 0.03 17 8 -0.04 -0.20 -0.15 0.00 -0.04 -0.04 0.00 -0.02 -0.02 18 1 -0.01 -0.12 0.08 0.14 0.00 0.01 0.01 -0.04 0.03 19 8 0.04 0.15 0.14 -0.01 -0.05 -0.04 0.00 0.06 -0.03 20 8 -0.05 -0.08 -0.13 0.01 0.02 0.03 -0.01 -0.03 -0.01 31 32 33 A A A Frequencies -- 1288.7230 1320.7088 1364.1341 Red. masses -- 1.3060 1.1883 1.2560 Frc consts -- 1.2780 1.2212 1.3770 IR Inten -- 0.2947 0.4853 7.6625 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.00 0.01 0.02 0.00 0.00 -0.05 2 1 -0.07 0.11 0.02 -0.03 0.01 0.02 -0.02 0.00 -0.04 3 1 -0.05 -0.01 -0.11 0.00 -0.04 -0.06 -0.03 0.14 0.10 4 1 0.06 -0.10 -0.10 0.01 -0.06 -0.05 -0.05 0.15 0.14 5 6 -0.05 0.01 -0.07 -0.02 0.01 -0.03 -0.01 -0.11 0.00 6 1 0.32 -0.21 -0.05 0.12 -0.15 -0.01 0.27 0.77 -0.17 7 6 -0.06 0.01 0.02 -0.03 -0.03 -0.04 0.00 -0.02 0.04 8 1 0.58 0.01 -0.10 0.41 -0.27 0.00 0.13 0.30 -0.16 9 6 -0.02 0.05 0.05 -0.05 -0.01 0.03 -0.04 0.01 0.01 10 1 -0.19 0.01 -0.10 0.69 -0.05 -0.04 0.23 0.00 -0.02 11 1 0.49 -0.09 0.05 -0.35 0.03 0.06 0.07 -0.04 0.03 12 6 0.00 -0.06 -0.05 0.02 0.07 -0.01 0.00 0.01 -0.02 13 1 0.10 0.01 0.17 -0.16 0.05 -0.07 0.01 0.02 0.03 14 1 0.10 0.11 0.10 0.08 -0.13 0.03 0.06 -0.03 0.05 15 1 -0.18 0.08 -0.10 0.07 -0.12 0.12 0.02 -0.04 0.02 16 8 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 0.04 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.03 0.00 0.00 -0.02 0.02 -0.01 0.03 -0.03 0.04 19 8 0.00 -0.01 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1367.4776 1400.3478 1415.0603 Red. masses -- 1.2857 1.3350 1.4771 Frc consts -- 1.4166 1.5425 1.7426 IR Inten -- 2.5257 5.0225 3.2607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.02 0.02 -0.02 -0.04 -0.02 2 1 -0.08 0.00 -0.01 -0.05 -0.11 0.03 0.13 0.21 -0.04 3 1 -0.04 0.05 -0.04 0.03 -0.10 -0.11 -0.09 0.18 0.17 4 1 0.00 -0.03 0.02 -0.01 -0.11 -0.04 0.06 0.21 0.01 5 6 -0.09 -0.02 -0.01 -0.04 0.05 0.00 0.07 -0.06 -0.01 6 1 0.73 0.13 -0.08 0.20 -0.19 0.03 -0.37 0.19 -0.03 7 6 0.02 0.03 -0.07 -0.03 -0.08 0.04 -0.13 0.04 0.01 8 1 -0.14 -0.38 0.18 0.11 0.61 -0.37 0.52 -0.22 0.03 9 6 0.07 -0.02 -0.01 0.10 0.02 -0.02 0.11 -0.01 -0.01 10 1 -0.29 0.01 0.06 -0.08 0.04 0.04 -0.27 0.02 0.03 11 1 -0.27 0.04 0.01 -0.51 -0.03 0.13 -0.31 0.03 0.05 12 6 0.00 0.00 0.03 -0.02 0.01 0.03 0.02 -0.01 0.03 13 1 -0.04 -0.04 -0.07 -0.02 -0.03 -0.10 -0.16 -0.05 -0.12 14 1 -0.11 0.03 -0.09 -0.09 0.02 -0.05 -0.13 0.09 -0.11 15 1 -0.02 0.06 -0.02 0.04 0.07 -0.03 -0.09 0.15 -0.07 16 8 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.01 0.02 -0.02 -0.01 0.00 0.01 0.00 19 8 0.01 0.01 0.04 -0.01 -0.02 -0.04 0.01 0.00 0.01 20 8 0.00 -0.01 -0.02 0.01 0.01 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1423.9040 1426.6998 1482.4078 Red. masses -- 1.3341 1.3136 1.0791 Frc consts -- 1.5937 1.5754 1.3971 IR Inten -- 9.3312 7.5988 1.7458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 0.01 -0.01 0.04 0.00 0.00 0.00 0.01 2 1 0.04 -0.50 0.10 0.05 -0.13 0.03 0.02 -0.11 0.02 3 1 0.31 -0.41 -0.17 0.09 -0.11 -0.02 -0.07 0.03 -0.10 4 1 -0.14 -0.42 -0.13 -0.03 -0.11 -0.06 0.07 0.06 -0.10 5 6 0.03 -0.07 -0.01 0.02 -0.03 0.00 0.01 0.00 0.01 6 1 -0.12 0.22 -0.05 -0.06 0.09 -0.02 -0.02 0.01 0.01 7 6 -0.02 0.02 0.01 -0.04 0.03 -0.01 0.00 0.01 -0.01 8 1 0.10 -0.09 0.06 0.11 -0.13 0.04 -0.02 -0.06 0.03 9 6 0.00 0.00 0.00 0.06 -0.01 0.00 -0.02 0.02 -0.07 10 1 -0.06 -0.01 -0.03 -0.18 0.01 0.05 0.11 0.23 0.62 11 1 0.05 0.03 -0.03 -0.14 0.00 0.03 0.07 -0.58 0.35 12 6 0.04 -0.02 0.02 -0.13 0.03 -0.04 0.00 -0.01 0.00 13 1 -0.19 -0.03 -0.04 0.52 0.07 0.11 -0.04 -0.04 -0.09 14 1 -0.11 0.08 -0.13 0.30 -0.16 0.39 0.05 0.03 0.06 15 1 -0.16 0.10 -0.03 0.47 -0.22 0.01 0.03 0.10 -0.08 16 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.4232 1504.9662 1507.7105 Red. masses -- 1.0470 1.0437 1.0534 Frc consts -- 1.3721 1.3928 1.4108 IR Inten -- 7.9800 5.1401 8.7887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.03 0.00 -0.01 -0.03 0.00 0.02 2 1 0.32 0.39 -0.04 -0.37 0.10 -0.05 0.49 -0.14 0.07 3 1 0.32 -0.07 0.60 0.11 -0.15 -0.06 -0.16 0.22 0.07 4 1 -0.22 -0.42 0.09 -0.16 0.04 0.35 0.22 -0.03 -0.48 5 6 -0.03 0.01 -0.02 0.02 0.01 0.00 -0.03 0.00 0.01 6 1 0.08 -0.07 -0.02 -0.03 -0.03 0.00 0.06 0.03 0.00 7 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 8 1 0.00 0.02 -0.01 -0.01 -0.03 0.01 -0.06 0.04 -0.01 9 6 -0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.03 0.04 0.11 0.05 -0.03 -0.02 0.05 -0.05 -0.09 11 1 0.01 -0.10 0.06 0.00 0.04 -0.03 -0.01 0.10 -0.08 12 6 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.02 0.00 13 1 -0.02 -0.01 -0.02 -0.31 -0.06 -0.11 -0.26 -0.01 0.03 14 1 0.01 0.02 0.01 0.16 0.41 0.28 0.08 0.35 0.16 15 1 0.01 0.02 -0.02 0.38 0.24 -0.28 0.28 0.09 -0.15 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.1269 1728.1807 3053.3272 Red. masses -- 1.0524 1.0359 1.0428 Frc consts -- 1.4178 1.8229 5.7282 IR Inten -- 9.8513 69.2905 29.6439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 3 1 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.04 -0.03 0.02 4 1 -0.03 0.00 0.07 0.00 0.00 0.00 0.03 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 0.03 9 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.03 10 1 -0.03 0.04 0.10 0.00 0.00 0.00 0.01 0.40 -0.13 11 1 -0.08 -0.07 0.04 0.00 0.00 0.00 -0.03 -0.13 -0.17 12 6 0.01 -0.01 -0.05 0.00 0.00 0.00 0.04 0.00 0.02 13 1 -0.20 0.21 0.63 0.00 0.00 0.00 0.01 0.38 -0.12 14 1 -0.17 0.39 -0.16 0.00 0.00 0.00 -0.34 -0.06 0.32 15 1 0.13 -0.43 0.26 0.00 0.00 0.00 -0.11 -0.36 -0.49 16 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.19 0.73 0.65 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3053.6408 3059.5943 3072.3469 Red. masses -- 1.0563 1.0364 1.0856 Frc consts -- 5.8034 5.7161 6.0377 IR Inten -- 8.3746 11.4383 7.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 2 1 0.01 -0.01 -0.08 -0.05 0.07 0.62 0.00 0.01 0.03 3 1 -0.07 -0.05 0.03 0.44 0.33 -0.20 0.01 0.01 -0.01 4 1 0.05 -0.02 0.03 -0.41 0.14 -0.22 -0.02 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.00 0.01 0.03 0.00 0.00 0.00 -0.01 -0.04 -0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.07 8 1 0.00 0.02 0.03 -0.01 -0.02 -0.03 0.16 0.44 0.80 9 6 0.01 -0.03 0.05 0.00 -0.01 0.01 0.00 0.02 0.01 10 1 0.01 0.67 -0.21 0.00 0.11 -0.04 0.00 -0.15 0.05 11 1 -0.08 -0.28 -0.38 -0.01 -0.05 -0.07 -0.03 -0.11 -0.16 12 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.27 0.08 0.00 -0.01 0.00 0.00 0.03 -0.01 14 1 0.14 0.02 -0.13 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.06 0.21 0.28 0.00 0.00 0.00 0.01 0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3092.7947 3099.7855 3126.7994 Red. masses -- 1.0890 1.0967 1.1008 Frc consts -- 6.1375 6.2086 6.3408 IR Inten -- 5.6168 9.0674 30.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.01 -0.01 -0.13 0.00 0.00 -0.04 0.00 0.00 0.00 3 1 0.07 0.05 -0.03 0.03 0.02 -0.01 0.01 0.01 0.00 4 1 -0.07 0.02 -0.03 -0.05 0.02 -0.03 0.02 -0.01 0.01 5 6 0.00 -0.01 -0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 6 1 0.04 0.15 0.87 0.02 0.06 0.34 0.00 0.00 -0.02 7 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 8 1 0.02 0.05 0.10 0.05 0.15 0.28 -0.01 -0.03 -0.05 9 6 0.00 0.03 0.01 -0.01 -0.06 -0.04 0.00 0.02 0.02 10 1 0.00 -0.22 0.07 0.01 0.39 -0.14 0.00 -0.13 0.05 11 1 -0.05 -0.17 -0.25 0.11 0.40 0.57 -0.05 -0.16 -0.23 12 6 0.00 -0.01 0.00 -0.01 0.02 0.02 -0.03 0.05 0.07 13 1 0.00 0.09 -0.03 0.00 -0.21 0.07 0.00 -0.30 0.12 14 1 -0.03 -0.01 0.03 0.11 0.03 -0.10 0.45 0.09 -0.39 15 1 0.01 0.04 0.05 -0.03 -0.11 -0.15 -0.12 -0.38 -0.51 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3136.0931 3140.6664 3151.4263 Red. masses -- 1.1017 1.1027 1.1030 Frc consts -- 6.3839 6.4086 6.4542 IR Inten -- 10.7493 19.9068 11.5346 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.07 0.00 0.00 0.01 -0.07 0.00 -0.05 2 1 -0.04 0.09 0.64 0.00 -0.01 -0.05 -0.05 0.05 0.38 3 1 -0.55 -0.42 0.24 0.04 0.03 -0.02 0.21 0.17 -0.11 4 1 -0.05 0.02 -0.04 -0.01 0.00 0.00 0.73 -0.26 0.38 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.01 0.03 0.15 0.00 0.00 -0.02 0.01 0.02 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.03 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.01 0.00 0.12 -0.04 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.01 0.04 0.05 0.00 0.01 0.01 12 6 0.00 -0.01 0.00 -0.04 -0.07 0.04 0.00 0.00 0.00 13 1 0.00 0.05 -0.02 -0.01 0.74 -0.23 0.00 0.01 0.00 14 1 0.04 0.01 -0.04 0.44 0.06 -0.39 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.05 0.10 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 803.692561359.451451934.98741 X 0.99976 -0.02196 -0.00143 Y 0.02197 0.99975 0.00453 Z 0.00133 -0.00456 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10777 0.06371 0.04476 Rotational constants (GHZ): 2.24556 1.32755 0.93269 1 imaginary frequencies ignored. Zero-point vibrational energy 423265.1 (Joules/Mol) 101.16278 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.31 127.64 260.66 307.19 312.58 (Kelvin) 366.97 401.07 457.75 497.86 533.72 628.48 762.51 798.55 945.83 981.47 1121.74 1230.09 1253.85 1258.03 1386.01 1413.04 1511.36 1535.38 1589.28 1611.12 1627.12 1671.12 1705.79 1734.96 1854.18 1900.20 1962.68 1967.49 2014.79 2035.95 2048.68 2052.70 2132.85 2145.82 2165.31 2169.26 2175.61 2486.46 4393.05 4393.50 4402.07 4420.42 4449.84 4459.89 4498.76 4512.13 4518.71 4534.19 Zero-point correction= 0.161213 (Hartree/Particle) Thermal correction to Energy= 0.170848 Thermal correction to Enthalpy= 0.171793 Thermal correction to Gibbs Free Energy= 0.125897 Sum of electronic and zero-point Energies= -497.672525 Sum of electronic and thermal Energies= -497.662890 Sum of electronic and thermal Enthalpies= -497.661945 Sum of electronic and thermal Free Energies= -497.707841 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.209 35.649 96.595 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.137 Vibrational 105.432 29.687 25.466 Vibration 1 0.597 1.973 4.412 Vibration 2 0.602 1.957 3.688 Vibration 3 0.630 1.865 2.316 Vibration 4 0.644 1.820 2.013 Vibration 5 0.646 1.815 1.982 Vibration 6 0.665 1.754 1.695 Vibration 7 0.679 1.713 1.541 Vibration 8 0.705 1.639 1.320 Vibration 9 0.724 1.583 1.184 Vibration 10 0.743 1.532 1.076 Vibration 11 0.797 1.390 0.837 Vibration 12 0.885 1.184 0.587 Vibration 13 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.123437D-57 -57.908553 -133.339371 Total V=0 0.175465D+17 16.244190 37.403631 Vib (Bot) 0.192190D-71 -71.716268 -165.132811 Vib (Bot) 1 0.336384D+01 0.526835 1.213083 Vib (Bot) 2 0.231811D+01 0.365134 0.840752 Vib (Bot) 3 0.110818D+01 0.044612 0.102723 Vib (Bot) 4 0.928933D+00 -0.032016 -0.073719 Vib (Bot) 5 0.911517D+00 -0.040235 -0.092645 Vib (Bot) 6 0.763363D+00 -0.117269 -0.270021 Vib (Bot) 7 0.690161D+00 -0.161049 -0.370830 Vib (Bot) 8 0.591501D+00 -0.228045 -0.525092 Vib (Bot) 9 0.534557D+00 -0.272006 -0.626317 Vib (Bot) 10 0.490460D+00 -0.309396 -0.712411 Vib (Bot) 11 0.396753D+00 -0.401480 -0.924442 Vib (Bot) 12 0.301778D+00 -0.520312 -1.198063 Vib (Bot) 13 0.281389D+00 -0.550693 -1.268018 Vib (V=0) 0.273197D+03 2.436475 5.610191 Vib (V=0) 1 0.390080D+01 0.591153 1.361181 Vib (V=0) 2 0.287142D+01 0.458097 1.054807 Vib (V=0) 3 0.171576D+01 0.234457 0.539856 Vib (V=0) 4 0.155495D+01 0.191716 0.441442 Vib (V=0) 5 0.153965D+01 0.187421 0.431552 Vib (V=0) 6 0.141254D+01 0.150000 0.345387 Vib (V=0) 7 0.135225D+01 0.131056 0.301767 Vib (V=0) 8 0.127451D+01 0.105345 0.242566 Vib (V=0) 9 0.123195D+01 0.090593 0.208598 Vib (V=0) 10 0.120039D+01 0.079324 0.182650 Vib (V=0) 11 0.113829D+01 0.056253 0.129526 Vib (V=0) 12 0.108401D+01 0.035034 0.080669 Vib (V=0) 13 0.107374D+01 0.030900 0.071150 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.520490D+06 5.716412 13.162526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000722 -0.000000149 0.000002692 2 1 0.000001225 0.000000053 0.000003909 3 1 0.000002431 0.000001210 0.000002367 4 1 -0.000000001 0.000002560 0.000002692 5 6 -0.000003551 -0.000008120 -0.000002450 6 1 -0.000001755 0.000000280 0.000000038 7 6 -0.000001221 -0.000012909 -0.000004256 8 1 0.000002131 -0.000003770 0.000002316 9 6 -0.000000812 -0.000000838 -0.000000074 10 1 0.000000527 0.000001379 -0.000000761 11 1 -0.000001464 -0.000000354 -0.000002172 12 6 -0.000000850 -0.000001792 -0.000001649 13 1 -0.000000166 -0.000003264 -0.000002746 14 1 0.000000504 -0.000001372 -0.000003382 15 1 0.000001516 -0.000001718 -0.000000512 16 8 -0.000005241 -0.000050940 -0.000031252 17 8 0.000012784 0.000053913 0.000036096 18 1 0.000002850 0.000013425 -0.000000179 19 8 -0.000021537 -0.000031642 -0.000045307 20 8 0.000013354 0.000044047 0.000044631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053913 RMS 0.000016428 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071419 RMS 0.000010388 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14628 0.00160 0.00198 0.00224 0.00287 Eigenvalues --- 0.00309 0.02314 0.03363 0.03660 0.03763 Eigenvalues --- 0.03862 0.04300 0.04458 0.04512 0.04568 Eigenvalues --- 0.04590 0.04892 0.05768 0.06570 0.07264 Eigenvalues --- 0.07399 0.08949 0.10729 0.11373 0.12327 Eigenvalues --- 0.12556 0.13149 0.14035 0.14795 0.16071 Eigenvalues --- 0.16338 0.18177 0.20012 0.21694 0.22766 Eigenvalues --- 0.25052 0.26279 0.27309 0.27842 0.30013 Eigenvalues --- 0.30191 0.31870 0.32512 0.33317 0.33783 Eigenvalues --- 0.34027 0.34163 0.34220 0.34269 0.34421 Eigenvalues --- 0.34440 0.34906 0.35020 0.45552 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65705 -0.65421 0.23184 -0.22713 0.07143 R7 D43 D46 A35 D44 1 -0.06976 0.06210 0.05973 0.04833 -0.03849 Angle between quadratic step and forces= 74.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006847 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00000 0.00000 0.00000 2.05977 R2 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R3 2.05586 0.00000 0.00000 0.00000 0.00000 2.05586 R4 2.85608 0.00000 0.00000 0.00000 0.00000 2.85608 R5 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R6 2.89598 0.00000 0.00000 0.00000 0.00000 2.89597 R7 2.73418 -0.00001 0.00000 0.00000 0.00000 2.73417 R8 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R9 2.86535 0.00000 0.00000 0.00000 0.00000 2.86535 R10 2.73241 -0.00001 0.00000 -0.00002 -0.00002 2.73239 R11 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R12 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 R13 2.87640 0.00000 0.00000 0.00001 0.00001 2.87640 R14 2.05795 0.00000 0.00000 0.00000 0.00000 2.05795 R15 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R16 2.06185 0.00000 0.00000 0.00000 0.00000 2.06186 R17 2.56324 -0.00007 0.00000 -0.00016 -0.00016 2.56308 R18 2.21756 -0.00001 0.00000 -0.00003 -0.00003 2.21753 R19 2.25455 -0.00001 0.00000 0.00001 0.00001 2.25456 R20 2.56502 -0.00007 0.00000 -0.00016 -0.00016 2.56486 A1 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A2 1.89954 0.00000 0.00000 0.00000 0.00000 1.89953 A3 1.92700 0.00000 0.00000 -0.00001 -0.00001 1.92699 A4 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A5 1.91944 0.00000 0.00000 0.00001 0.00001 1.91945 A6 1.93143 0.00000 0.00000 0.00000 0.00000 1.93143 A7 1.93906 0.00000 0.00000 0.00001 0.00001 1.93907 A8 1.96934 0.00000 0.00000 0.00003 0.00003 1.96937 A9 1.87768 0.00000 0.00000 0.00001 0.00001 1.87769 A10 1.93541 0.00000 0.00000 0.00001 0.00001 1.93542 A11 1.86166 0.00000 0.00000 -0.00001 -0.00001 1.86165 A12 1.87530 0.00000 0.00000 -0.00005 -0.00005 1.87525 A13 1.90531 0.00000 0.00000 0.00002 0.00002 1.90533 A14 1.98441 0.00000 0.00000 0.00002 0.00002 1.98443 A15 1.90800 0.00000 0.00000 -0.00005 -0.00005 1.90795 A16 1.93075 0.00000 0.00000 0.00000 0.00000 1.93076 A17 1.76331 0.00000 0.00000 0.00000 0.00000 1.76332 A18 1.95897 0.00000 0.00000 0.00001 0.00001 1.95898 A19 1.88002 0.00000 0.00000 0.00000 0.00000 1.88002 A20 1.88736 0.00000 0.00000 0.00000 0.00000 1.88736 A21 1.97711 0.00000 0.00000 0.00000 0.00000 1.97711 A22 1.86415 0.00000 0.00000 0.00000 0.00000 1.86415 A23 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A24 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A25 1.93454 0.00000 0.00000 0.00000 0.00000 1.93454 A26 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A27 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A28 1.88582 0.00000 0.00000 0.00000 0.00000 1.88582 A29 1.88447 0.00000 0.00000 0.00000 0.00000 1.88447 A30 1.88384 0.00000 0.00000 0.00000 0.00000 1.88384 A31 1.92226 -0.00001 0.00000 -0.00001 -0.00001 1.92225 A32 1.77935 0.00000 0.00000 -0.00004 -0.00004 1.77931 A33 2.81374 0.00001 0.00000 -0.00002 -0.00002 2.81372 A34 1.94232 -0.00002 0.00000 -0.00003 -0.00003 1.94229 A35 1.80229 0.00000 0.00000 0.00000 0.00000 1.80229 D1 3.00489 0.00000 0.00000 -0.00012 -0.00012 3.00476 D2 -1.09221 0.00000 0.00000 -0.00008 -0.00008 -1.09229 D3 0.97321 0.00000 0.00000 -0.00012 -0.00012 0.97309 D4 -1.19241 0.00000 0.00000 -0.00012 -0.00012 -1.19253 D5 0.99368 0.00000 0.00000 -0.00008 -0.00008 0.99360 D6 3.05910 0.00000 0.00000 -0.00012 -0.00012 3.05898 D7 0.90068 0.00000 0.00000 -0.00011 -0.00011 0.90056 D8 3.08677 0.00000 0.00000 -0.00007 -0.00007 3.08670 D9 -1.13100 0.00000 0.00000 -0.00011 -0.00011 -1.13111 D10 0.58067 0.00000 0.00000 0.00007 0.00007 0.58073 D11 -1.58429 0.00000 0.00000 0.00004 0.00004 -1.58425 D12 2.49466 0.00000 0.00000 0.00005 0.00005 2.49472 D13 2.76873 0.00000 0.00000 0.00011 0.00011 2.76884 D14 0.60378 0.00000 0.00000 0.00009 0.00009 0.60386 D15 -1.60046 0.00000 0.00000 0.00010 0.00010 -1.60036 D16 -1.48615 0.00000 0.00000 0.00008 0.00008 -1.48607 D17 2.63208 0.00000 0.00000 0.00005 0.00005 2.63213 D18 0.42785 0.00000 0.00000 0.00006 0.00006 0.42792 D19 2.54788 0.00000 0.00000 -0.00012 -0.00012 2.54776 D20 0.46607 0.00000 0.00000 -0.00014 -0.00014 0.46594 D21 -1.61023 -0.00001 0.00000 -0.00012 -0.00012 -1.61035 D22 0.90721 0.00000 0.00000 -0.00001 -0.00001 0.90720 D23 -1.10154 0.00000 0.00000 -0.00001 -0.00001 -1.10155 D24 3.03865 0.00000 0.00000 -0.00001 -0.00001 3.03864 D25 -1.24391 0.00000 0.00000 -0.00004 -0.00004 -1.24395 D26 3.03053 0.00000 0.00000 -0.00004 -0.00004 3.03048 D27 0.88753 0.00000 0.00000 -0.00004 -0.00004 0.88749 D28 3.08433 0.00000 0.00000 -0.00005 -0.00005 3.08428 D29 1.07559 0.00000 0.00000 -0.00006 -0.00006 1.07553 D30 -1.06741 0.00000 0.00000 -0.00006 -0.00006 -1.06746 D31 1.06935 0.00000 0.00000 0.00001 0.00001 1.06936 D32 3.07667 0.00000 0.00000 0.00001 0.00001 3.07668 D33 -1.14935 0.00000 0.00000 0.00002 0.00002 -1.14933 D34 1.04387 0.00000 0.00000 0.00002 0.00002 1.04388 D35 3.13696 0.00000 0.00000 0.00001 0.00001 3.13697 D36 -1.05204 0.00000 0.00000 0.00001 0.00001 -1.05203 D37 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D38 -1.03896 0.00000 0.00000 0.00001 0.00001 -1.03894 D39 1.05523 0.00000 0.00000 0.00001 0.00001 1.05524 D40 -1.07647 0.00000 0.00000 0.00001 0.00001 -1.07646 D41 1.01662 0.00000 0.00000 0.00001 0.00001 1.01663 D42 3.11081 0.00000 0.00000 0.00001 0.00001 3.11082 D43 1.03683 0.00000 0.00000 -0.00008 -0.00008 1.03676 D44 0.03151 0.00000 0.00000 0.00064 0.00064 0.03215 D45 0.21539 0.00000 0.00000 -0.00058 -0.00058 0.21481 D46 -1.29646 0.00000 0.00000 0.00000 0.00000 -1.29646 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.439319D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5325 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4469 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5163 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4459 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0911 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3564 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1735 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1931 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3574 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.3479 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8354 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4089 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5508 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9759 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6627 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.1 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.8348 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.5833 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.8908 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.6654 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.447 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1662 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.6986 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.3204 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6241 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.0303 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.2409 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.7172 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.1377 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.2798 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8078 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.182 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4658 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8408 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7615 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.1531 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0497 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9722 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9361 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.1374 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.9493 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.2156 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.2867 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.2639 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 172.1673 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.5791 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.7608 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -68.3199 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 56.9336 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.2735 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 51.6051 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.8586 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.8015 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 33.2697 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -90.7731 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 142.9337 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 158.6366 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 34.5938 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -91.6995 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -85.1499 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 150.8073 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 24.5141 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 145.983 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 26.704 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -92.2597 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 51.9792 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -63.1136 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 174.102 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -71.2709 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 173.6364 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 50.8519 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 176.7194 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 61.6266 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -61.1579 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 61.269 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 176.28 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -65.853 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8091 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 179.7343 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -60.2775 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.453 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -59.5278 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 60.4604 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.6773 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 58.248 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 178.2362 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 59.4063 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 1.8052 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 12.3409 -DE/DX = 0.0 ! ! 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