Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242810/Gau-21268.inp" -scrdir="/scratch/8242810/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21278. 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 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p09.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.14966 1.63457 -1.46542 6 -1.40173 1.50451 -0.40833 1 -0.96769 2.33744 0.15079 1 -2.48966 1.52966 -0.29655 6 -0.86877 0.17863 0.1286 6 0.63987 -0.03374 -0.18265 1 0.78606 0.06662 -1.26498 6 1.21851 -1.37211 0.29666 1 0.50545 -2.16335 0.03888 1 1.29497 -1.35708 1.39098 6 2.58872 -1.68205 -0.3168 1 3.31991 -0.90411 -0.071 1 2.52613 -1.75992 -1.40953 1 2.97521 -2.635 0.06211 6 -1.22548 -0.0295 1.59772 1 -0.66425 0.68429 2.20917 1 -0.98652 -1.0427 1.93431 1 -2.29424 0.14038 1.75218 8 -1.48967 -0.91992 -0.68486 8 -2.80182 -0.98848 -0.55954 8 1.42962 0.97534 0.46985 8 1.48554 2.16494 -0.37593 1 2.44824 2.21976 -0.51833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.0931 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5265 estimate D2E/DX2 ! ! R5 R(5,6) 1.555 estimate D2E/DX2 ! ! R6 R(5,15) 1.5261 estimate D2E/DX2 ! ! R7 R(5,19) 1.5013 estimate D2E/DX2 ! ! R8 R(6,7) 1.0968 estimate D2E/DX2 ! ! R9 R(6,8) 1.5349 estimate D2E/DX2 ! ! R10 R(6,21) 1.438 estimate D2E/DX2 ! ! R11 R(8,9) 1.0959 estimate D2E/DX2 ! ! R12 R(8,10) 1.0971 estimate D2E/DX2 ! ! R13 R(8,11) 1.5329 estimate D2E/DX2 ! ! R14 R(11,12) 1.0956 estimate D2E/DX2 ! ! R15 R(11,13) 1.0973 estimate D2E/DX2 ! ! R16 R(11,14) 1.0959 estimate D2E/DX2 ! ! R17 R(15,16) 1.0947 estimate D2E/DX2 ! ! R18 R(15,17) 1.0941 estimate D2E/DX2 ! ! R19 R(15,18) 1.0931 estimate D2E/DX2 ! ! R20 R(19,20) 1.3199 estimate D2E/DX2 ! ! R21 R(21,22) 1.4607 estimate D2E/DX2 ! ! R22 R(22,23) 0.9747 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1818 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9652 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2552 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9726 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.0783 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.3445 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.7644 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.0524 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.4919 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.6311 estimate D2E/DX2 ! ! A11 A(6,5,19) 101.1193 estimate D2E/DX2 ! ! A12 A(15,5,19) 108.9742 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3216 estimate D2E/DX2 ! ! A14 A(5,6,8) 114.9827 estimate D2E/DX2 ! ! A15 A(5,6,21) 110.2539 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.7379 estimate D2E/DX2 ! ! A17 A(7,6,21) 108.0822 estimate D2E/DX2 ! ! A18 A(8,6,21) 105.2571 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.1089 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.0153 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.8495 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.8498 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.9672 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.8561 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.2977 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.2166 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.6505 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.1732 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.7284 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.6205 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.2053 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.8032 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.0814 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6649 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.7236 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4343 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.2561 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.6835 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 51.0007 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.2812 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -59.58 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -68.9102 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.8079 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -179.4909 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 171.4077 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.8742 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.827 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -55.032 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -178.1772 estimate D2E/DX2 ! ! D12 D(2,5,6,21) 63.0473 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 176.0621 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 52.9168 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -65.8586 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 59.4667 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -63.6785 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 177.546 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -68.9492 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 170.7625 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 50.3435 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.3182 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -59.9701 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.6109 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 172.221 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 51.9327 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -68.4863 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -63.6723 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 177.9421 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 57.971 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 44.2749 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -71.5277 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 166.1233 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -78.1113 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 166.0861 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 43.7371 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 165.8059 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 50.0033 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -72.3458 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -85.3142 estimate D2E/DX2 ! ! D41 D(7,6,21,22) 32.9122 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 150.1253 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 59.2852 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -61.4073 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 179.0333 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -179.9203 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.3872 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -60.1721 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -62.5911 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.7164 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 57.1571 estimate D2E/DX2 ! ! D52 D(6,21,22,23) -119.634 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.149663 1.634569 -1.465424 2 6 0 -1.401733 1.504505 -0.408327 3 1 0 -0.967690 2.337439 0.150792 4 1 0 -2.489662 1.529662 -0.296552 5 6 0 -0.868774 0.178628 0.128601 6 6 0 0.639874 -0.033741 -0.182652 7 1 0 0.786061 0.066623 -1.264984 8 6 0 1.218513 -1.372108 0.296657 9 1 0 0.505454 -2.163354 0.038877 10 1 0 1.294965 -1.357080 1.390977 11 6 0 2.588719 -1.682046 -0.316804 12 1 0 3.319914 -0.904108 -0.071002 13 1 0 2.526134 -1.759920 -1.409533 14 1 0 2.975205 -2.635003 0.062108 15 6 0 -1.225481 -0.029498 1.597723 16 1 0 -0.664249 0.684290 2.209171 17 1 0 -0.986517 -1.042700 1.934314 18 1 0 -2.294241 0.140376 1.752175 19 8 0 -1.489672 -0.919922 -0.684856 20 8 0 -2.801824 -0.988483 -0.559540 21 8 0 1.429622 0.975337 0.469851 22 8 0 1.485541 2.164945 -0.375927 23 1 0 2.448239 2.219762 -0.518331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094491 0.000000 3 H 1.771805 1.093063 0.000000 4 H 1.781254 1.093945 1.780174 0.000000 5 C 2.177057 1.526528 2.161190 2.152516 0.000000 6 C 2.762464 2.566182 2.884084 3.500171 1.554991 7 H 2.499132 2.754598 3.199480 3.716007 2.166357 8 C 4.213466 3.954440 4.308306 4.745812 2.605723 9 H 4.407556 4.158190 4.737068 4.766718 2.716879 10 H 4.804706 4.324158 4.506344 5.050192 2.938326 11 C 5.127842 5.107464 5.387295 6.008780 3.951550 12 H 5.326013 5.311229 5.379625 6.302800 4.330966 13 H 5.003715 5.204519 5.606226 6.100679 4.201098 14 H 6.130019 6.042716 6.346611 6.880250 4.764149 15 C 3.486795 2.531495 2.786118 2.759966 1.526065 16 H 3.826396 2.840410 2.657424 3.213321 2.150883 17 H 4.330428 3.485488 3.821864 3.721996 2.183141 18 H 3.727682 2.706508 3.025103 2.483060 2.160882 19 O 2.692641 2.441730 3.403112 2.674177 1.501346 20 O 3.229654 2.863234 3.863985 2.551012 2.360586 21 O 3.291290 3.011277 2.775649 4.031803 2.456384 22 O 2.900449 2.962023 2.515061 4.026428 3.121346 23 H 3.766210 3.917394 3.482836 4.990821 3.948079 6 7 8 9 10 6 C 0.000000 7 H 1.096762 0.000000 8 C 1.534857 2.166953 0.000000 9 H 2.145319 2.598382 1.095890 0.000000 10 H 2.157934 3.056148 1.097090 1.761130 0.000000 11 C 2.555954 2.684486 1.532925 2.167524 2.167007 12 H 2.820039 2.964511 2.184052 3.085281 2.538304 13 H 2.836002 2.526857 2.184343 2.518690 3.085598 14 H 3.504318 3.721869 2.176209 2.514490 2.494431 15 C 2.578624 3.500090 3.077090 3.159031 2.856198 16 H 2.817290 3.815058 3.381017 3.766624 2.945361 17 H 2.853891 3.822059 2.766331 2.659798 2.366265 18 H 3.518935 4.312418 4.092137 4.010094 3.905795 19 O 2.360613 2.547308 2.915837 2.459764 3.500628 20 O 3.591499 3.805761 4.128359 3.560409 4.552369 21 O 1.437950 2.061452 2.363273 3.300183 2.511329 22 O 2.363626 2.383831 3.610321 4.457219 3.944988 23 H 2.908804 2.820697 3.883035 4.826655 4.215364 11 12 13 14 15 11 C 0.000000 12 H 1.095560 0.000000 13 H 1.097287 1.775997 0.000000 14 H 1.095935 1.769898 1.770074 0.000000 15 C 4.576511 4.920386 5.110045 5.176150 0.000000 16 H 4.749936 4.857546 5.408117 5.373380 1.094689 17 H 4.273009 4.752457 4.902493 4.662170 1.094064 18 H 5.607601 5.994469 6.069888 6.190809 1.093143 19 O 4.165281 4.848627 4.166227 4.840928 2.464309 20 O 5.440396 6.141780 5.450205 6.039167 2.838713 21 O 3.004000 2.719934 3.495147 3.948371 3.054728 22 O 4.002479 3.588452 4.189957 5.044846 4.007557 23 H 3.909534 3.273910 4.078992 4.917657 4.799278 16 17 18 19 20 16 H 0.000000 17 H 1.778173 0.000000 18 H 1.778078 1.772847 0.000000 19 O 3.410310 2.669886 2.776812 0.000000 20 O 3.877262 3.085059 2.622211 1.319904 0.000000 21 O 2.737561 3.472010 4.025999 3.667101 4.777172 22 O 3.673781 4.662325 4.786904 4.296945 5.325347 23 H 4.414128 5.334480 5.654216 5.039096 6.152861 21 22 23 21 O 0.000000 22 O 1.460697 0.000000 23 H 1.887506 0.974716 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.149663 1.634569 -1.465424 2 6 0 -1.401733 1.504505 -0.408327 3 1 0 -0.967690 2.337439 0.150792 4 1 0 -2.489662 1.529662 -0.296552 5 6 0 -0.868774 0.178628 0.128601 6 6 0 0.639874 -0.033741 -0.182652 7 1 0 0.786061 0.066623 -1.264984 8 6 0 1.218513 -1.372108 0.296657 9 1 0 0.505454 -2.163354 0.038877 10 1 0 1.294965 -1.357080 1.390977 11 6 0 2.588719 -1.682046 -0.316804 12 1 0 3.319914 -0.904108 -0.071002 13 1 0 2.526134 -1.759920 -1.409533 14 1 0 2.975205 -2.635003 0.062108 15 6 0 -1.225481 -0.029498 1.597723 16 1 0 -0.664249 0.684290 2.209171 17 1 0 -0.986517 -1.042700 1.934314 18 1 0 -2.294241 0.140376 1.752175 19 8 0 -1.489672 -0.919922 -0.684856 20 8 0 -2.801824 -0.988483 -0.559540 21 8 0 1.429622 0.975337 0.469851 22 8 0 1.485541 2.164945 -0.375927 23 1 0 2.448239 2.219762 -0.518331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6332543 0.9935182 0.7527737 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 604.9632492912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 604.9475849137 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.37D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.179119802 A.U. after 20 cycles NFock= 20 Conv=0.24D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36664 -19.32746 -19.32368 -19.32156 -10.36727 Alpha occ. eigenvalues -- -10.35846 -10.29895 -10.28589 -10.28513 -10.28171 Alpha occ. eigenvalues -- -1.28774 -1.23165 -1.03766 -0.98448 -0.88403 Alpha occ. eigenvalues -- -0.87192 -0.80116 -0.78231 -0.70697 -0.66685 Alpha occ. eigenvalues -- -0.63616 -0.61334 -0.59016 -0.58603 -0.56815 Alpha occ. eigenvalues -- -0.53650 -0.53192 -0.52828 -0.50492 -0.48880 Alpha occ. eigenvalues -- -0.48157 -0.47305 -0.46339 -0.45117 -0.44502 Alpha occ. eigenvalues -- -0.43918 -0.42271 -0.40395 -0.36886 -0.36331 Alpha occ. eigenvalues -- -0.36020 Alpha virt. eigenvalues -- 0.02653 0.03343 0.03722 0.04185 0.05104 Alpha virt. eigenvalues -- 0.05274 0.05628 0.05829 0.06587 0.07516 Alpha virt. eigenvalues -- 0.07600 0.07845 0.08365 0.09082 0.10156 Alpha virt. eigenvalues -- 0.10593 0.11022 0.11334 0.12135 0.12381 Alpha virt. eigenvalues -- 0.12782 0.13029 0.13275 0.13835 0.13928 Alpha virt. eigenvalues -- 0.14536 0.14857 0.15271 0.15445 0.15773 Alpha virt. eigenvalues -- 0.17088 0.17315 0.17521 0.18328 0.18613 Alpha virt. eigenvalues -- 0.18832 0.19045 0.19921 0.20042 0.20825 Alpha virt. eigenvalues -- 0.21179 0.21362 0.22200 0.22619 0.23099 Alpha virt. eigenvalues -- 0.23374 0.23873 0.24236 0.24609 0.25484 Alpha virt. eigenvalues -- 0.25720 0.25999 0.26533 0.27262 0.27976 Alpha virt. eigenvalues -- 0.28501 0.28687 0.29340 0.29846 0.30038 Alpha virt. eigenvalues -- 0.30616 0.30850 0.31204 0.31561 0.32039 Alpha virt. eigenvalues -- 0.32887 0.33154 0.33378 0.33748 0.34803 Alpha virt. eigenvalues -- 0.35143 0.35477 0.35992 0.36486 0.36619 Alpha virt. eigenvalues -- 0.36755 0.37455 0.37981 0.38180 0.38462 Alpha virt. eigenvalues -- 0.38732 0.39337 0.40000 0.40185 0.40215 Alpha virt. eigenvalues -- 0.41192 0.41590 0.42224 0.42359 0.42576 Alpha virt. eigenvalues -- 0.42849 0.43477 0.44018 0.44141 0.44741 Alpha virt. eigenvalues -- 0.45049 0.45613 0.45907 0.46307 0.46982 Alpha virt. eigenvalues -- 0.47111 0.47203 0.47779 0.48502 0.48806 Alpha virt. eigenvalues -- 0.49433 0.49847 0.50400 0.50799 0.51740 Alpha virt. eigenvalues -- 0.51956 0.52379 0.52907 0.53720 0.54179 Alpha virt. eigenvalues -- 0.54371 0.55030 0.55216 0.55794 0.56314 Alpha virt. eigenvalues -- 0.56728 0.57441 0.57943 0.58584 0.59407 Alpha virt. eigenvalues -- 0.59637 0.59665 0.60743 0.61183 0.61785 Alpha virt. eigenvalues -- 0.62322 0.62986 0.63369 0.63743 0.64609 Alpha virt. eigenvalues -- 0.65170 0.66281 0.66659 0.67877 0.68001 Alpha virt. eigenvalues -- 0.68628 0.69778 0.70182 0.70780 0.71862 Alpha virt. eigenvalues -- 0.72533 0.73202 0.73326 0.74416 0.74741 Alpha virt. eigenvalues -- 0.75113 0.75657 0.76088 0.77144 0.77759 Alpha virt. eigenvalues -- 0.78157 0.78355 0.79102 0.79765 0.80374 Alpha virt. eigenvalues -- 0.80602 0.81025 0.81926 0.82108 0.82697 Alpha virt. eigenvalues -- 0.82921 0.83779 0.84385 0.84905 0.85243 Alpha virt. eigenvalues -- 0.85852 0.86787 0.87218 0.87483 0.88027 Alpha virt. eigenvalues -- 0.89028 0.89854 0.90433 0.90803 0.91685 Alpha virt. eigenvalues -- 0.91906 0.92328 0.92743 0.93301 0.93830 Alpha virt. eigenvalues -- 0.94436 0.94736 0.95027 0.95248 0.95709 Alpha virt. eigenvalues -- 0.96763 0.97504 0.98062 0.98499 0.99178 Alpha virt. eigenvalues -- 0.99802 1.00298 1.00496 1.01050 1.02356 Alpha virt. eigenvalues -- 1.02805 1.03286 1.03487 1.05509 1.05551 Alpha virt. eigenvalues -- 1.05898 1.06174 1.06600 1.07121 1.07587 Alpha virt. eigenvalues -- 1.07714 1.08601 1.09548 1.10359 1.10433 Alpha virt. eigenvalues -- 1.11104 1.12239 1.12706 1.13004 1.13582 Alpha virt. eigenvalues -- 1.14374 1.14999 1.15541 1.15960 1.16626 Alpha virt. eigenvalues -- 1.17770 1.18466 1.19342 1.19702 1.20814 Alpha virt. eigenvalues -- 1.21206 1.22011 1.23435 1.24354 1.24570 Alpha virt. eigenvalues -- 1.25102 1.25953 1.26590 1.27095 1.28130 Alpha virt. eigenvalues -- 1.28569 1.28913 1.30059 1.30548 1.31030 Alpha virt. eigenvalues -- 1.31976 1.32208 1.33429 1.34028 1.34751 Alpha virt. eigenvalues -- 1.35951 1.36614 1.36857 1.38135 1.38367 Alpha virt. eigenvalues -- 1.39946 1.40021 1.40921 1.42155 1.42331 Alpha virt. eigenvalues -- 1.43172 1.43408 1.43782 1.44869 1.46114 Alpha virt. eigenvalues -- 1.46363 1.47064 1.47686 1.48162 1.48296 Alpha virt. eigenvalues -- 1.49951 1.50459 1.50880 1.51469 1.51901 Alpha virt. eigenvalues -- 1.52460 1.53278 1.54142 1.54586 1.55056 Alpha virt. eigenvalues -- 1.55869 1.56474 1.56549 1.57315 1.58050 Alpha virt. eigenvalues -- 1.59058 1.59252 1.59562 1.60936 1.61165 Alpha virt. eigenvalues -- 1.62044 1.62167 1.63313 1.63914 1.64165 Alpha virt. eigenvalues -- 1.65399 1.65968 1.66372 1.66988 1.68065 Alpha virt. eigenvalues -- 1.68316 1.69544 1.70238 1.71207 1.71459 Alpha virt. eigenvalues -- 1.71963 1.72789 1.73458 1.74079 1.74607 Alpha virt. eigenvalues -- 1.75007 1.76384 1.76478 1.78059 1.78609 Alpha virt. eigenvalues -- 1.78762 1.79986 1.80847 1.81461 1.82289 Alpha virt. eigenvalues -- 1.82984 1.83938 1.84090 1.85008 1.85430 Alpha virt. eigenvalues -- 1.86302 1.87016 1.88007 1.88666 1.90169 Alpha virt. eigenvalues -- 1.90653 1.91349 1.91729 1.92264 1.93007 Alpha virt. eigenvalues -- 1.94232 1.95101 1.96359 1.96932 1.97503 Alpha virt. eigenvalues -- 1.98679 1.99239 2.00495 2.01595 2.02587 Alpha virt. eigenvalues -- 2.02695 2.04312 2.05098 2.05890 2.06141 Alpha virt. eigenvalues -- 2.07668 2.07989 2.09508 2.09922 2.10998 Alpha virt. eigenvalues -- 2.11561 2.12708 2.13838 2.14974 2.15289 Alpha virt. eigenvalues -- 2.15706 2.16280 2.17704 2.18749 2.19095 Alpha virt. eigenvalues -- 2.20452 2.21001 2.22229 2.23026 2.23775 Alpha virt. eigenvalues -- 2.25032 2.25601 2.26513 2.27209 2.27848 Alpha virt. eigenvalues -- 2.28472 2.28797 2.31029 2.32119 2.32495 Alpha virt. eigenvalues -- 2.32953 2.34825 2.35254 2.36070 2.36829 Alpha virt. eigenvalues -- 2.37478 2.38873 2.39307 2.41913 2.43276 Alpha virt. eigenvalues -- 2.45624 2.46131 2.47514 2.48243 2.49015 Alpha virt. eigenvalues -- 2.49847 2.50997 2.54072 2.55411 2.56931 Alpha virt. eigenvalues -- 2.57811 2.58789 2.60238 2.61700 2.62401 Alpha virt. eigenvalues -- 2.64259 2.65256 2.65738 2.67406 2.69358 Alpha virt. eigenvalues -- 2.70894 2.72832 2.73506 2.74713 2.78097 Alpha virt. eigenvalues -- 2.80755 2.81172 2.82163 2.83205 2.86648 Alpha virt. eigenvalues -- 2.88647 2.89664 2.92120 2.93359 2.93612 Alpha virt. eigenvalues -- 2.97932 2.98565 2.99480 3.01262 3.05776 Alpha virt. eigenvalues -- 3.07675 3.09788 3.10983 3.12698 3.15526 Alpha virt. eigenvalues -- 3.17966 3.18822 3.20195 3.23505 3.23946 Alpha virt. eigenvalues -- 3.25339 3.26246 3.27499 3.28761 3.31016 Alpha virt. eigenvalues -- 3.32486 3.33903 3.34929 3.36060 3.37159 Alpha virt. eigenvalues -- 3.38536 3.38907 3.41477 3.42671 3.43004 Alpha virt. eigenvalues -- 3.43606 3.45068 3.46204 3.47698 3.49144 Alpha virt. eigenvalues -- 3.50275 3.51250 3.52598 3.53859 3.54184 Alpha virt. eigenvalues -- 3.55601 3.57253 3.58333 3.58838 3.59265 Alpha virt. eigenvalues -- 3.60129 3.61798 3.62037 3.63255 3.64708 Alpha virt. eigenvalues -- 3.65477 3.67025 3.67562 3.69081 3.69856 Alpha virt. eigenvalues -- 3.71043 3.72255 3.72759 3.73665 3.74086 Alpha virt. eigenvalues -- 3.75619 3.76448 3.77539 3.78214 3.79086 Alpha virt. eigenvalues -- 3.81216 3.81834 3.83148 3.84480 3.85018 Alpha virt. eigenvalues -- 3.87041 3.87396 3.89386 3.90175 3.90597 Alpha virt. eigenvalues -- 3.91521 3.92842 3.93512 3.94414 3.96563 Alpha virt. eigenvalues -- 3.98570 3.98642 4.00494 4.02038 4.02152 Alpha virt. eigenvalues -- 4.04694 4.04933 4.05796 4.06043 4.07304 Alpha virt. eigenvalues -- 4.08534 4.09353 4.10684 4.11121 4.12737 Alpha virt. eigenvalues -- 4.13430 4.14855 4.15552 4.15948 4.18123 Alpha virt. eigenvalues -- 4.18597 4.19631 4.21565 4.23833 4.24366 Alpha virt. eigenvalues -- 4.26499 4.26965 4.29302 4.29838 4.31018 Alpha virt. eigenvalues -- 4.32257 4.33936 4.34925 4.35794 4.38499 Alpha virt. eigenvalues -- 4.39426 4.40309 4.41949 4.42663 4.43535 Alpha virt. eigenvalues -- 4.45464 4.47532 4.47782 4.49762 4.50108 Alpha virt. eigenvalues -- 4.51477 4.53809 4.54366 4.55958 4.56272 Alpha virt. eigenvalues -- 4.57617 4.58754 4.61081 4.61802 4.63058 Alpha virt. eigenvalues -- 4.64409 4.65336 4.66046 4.66897 4.67608 Alpha virt. eigenvalues -- 4.67779 4.68154 4.72706 4.74088 4.74931 Alpha virt. eigenvalues -- 4.76617 4.79115 4.79850 4.80453 4.81745 Alpha virt. eigenvalues -- 4.83365 4.85544 4.87053 4.87618 4.90075 Alpha virt. eigenvalues -- 4.92571 4.92680 4.94827 4.95422 4.98141 Alpha virt. eigenvalues -- 4.99387 4.99639 5.00903 5.02013 5.04001 Alpha virt. eigenvalues -- 5.04800 5.06179 5.06888 5.08824 5.10219 Alpha virt. eigenvalues -- 5.11770 5.12911 5.14133 5.15224 5.17160 Alpha virt. eigenvalues -- 5.18492 5.19889 5.21320 5.22016 5.22807 Alpha virt. eigenvalues -- 5.24711 5.25596 5.26426 5.28364 5.29354 Alpha virt. eigenvalues -- 5.30847 5.31906 5.32727 5.35215 5.37832 Alpha virt. eigenvalues -- 5.40087 5.40975 5.42796 5.44901 5.45920 Alpha virt. eigenvalues -- 5.47249 5.51394 5.53546 5.55874 5.56725 Alpha virt. eigenvalues -- 5.57063 5.58542 5.62303 5.64801 5.66404 Alpha virt. eigenvalues -- 5.66700 5.71823 5.74930 5.77266 5.79002 Alpha virt. eigenvalues -- 5.82298 5.83400 5.86169 5.89544 5.91613 Alpha virt. eigenvalues -- 5.94607 5.96842 5.97510 5.99485 6.01088 Alpha virt. eigenvalues -- 6.02371 6.04787 6.06797 6.09268 6.10517 Alpha virt. eigenvalues -- 6.13325 6.19461 6.25919 6.27670 6.28959 Alpha virt. eigenvalues -- 6.30371 6.32533 6.36668 6.40082 6.44090 Alpha virt. eigenvalues -- 6.48938 6.49611 6.51610 6.52974 6.56709 Alpha virt. eigenvalues -- 6.59415 6.61761 6.61906 6.63961 6.65229 Alpha virt. eigenvalues -- 6.66810 6.68887 6.70602 6.73164 6.73696 Alpha virt. eigenvalues -- 6.77988 6.79716 6.81841 6.83146 6.84090 Alpha virt. eigenvalues -- 6.87575 6.89985 6.91670 6.96374 6.99469 Alpha virt. eigenvalues -- 7.00939 7.02279 7.07134 7.09735 7.12475 Alpha virt. eigenvalues -- 7.17871 7.19065 7.20653 7.23235 7.26128 Alpha virt. eigenvalues -- 7.32366 7.35405 7.41712 7.48352 7.51410 Alpha virt. eigenvalues -- 7.60117 7.67438 7.83927 7.85737 7.97303 Alpha virt. eigenvalues -- 8.15680 8.31561 8.38903 13.54991 15.20306 Alpha virt. eigenvalues -- 15.55901 15.80366 17.24894 17.63396 17.79013 Alpha virt. eigenvalues -- 18.05050 18.35953 19.57086 Beta occ. eigenvalues -- -19.35780 -19.32749 -19.32368 -19.30459 -10.36760 Beta occ. eigenvalues -- -10.35846 -10.29893 -10.28573 -10.28513 -10.28151 Beta occ. eigenvalues -- -1.25886 -1.23162 -1.03677 -0.96006 -0.88039 Beta occ. eigenvalues -- -0.85805 -0.80001 -0.78075 -0.70526 -0.65997 Beta occ. eigenvalues -- -0.63543 -0.61002 -0.57971 -0.56400 -0.54843 Beta occ. eigenvalues -- -0.53001 -0.52800 -0.52252 -0.48998 -0.48823 Beta occ. eigenvalues -- -0.47831 -0.46256 -0.46015 -0.44685 -0.44257 Beta occ. eigenvalues -- -0.43550 -0.41606 -0.40337 -0.36490 -0.34453 Beta virt. eigenvalues -- -0.03081 0.02654 0.03351 0.03752 0.04196 Beta virt. eigenvalues -- 0.05146 0.05276 0.05640 0.05865 0.06582 Beta virt. eigenvalues -- 0.07524 0.07653 0.07866 0.08368 0.09106 Beta virt. eigenvalues -- 0.10205 0.10655 0.11049 0.11472 0.12141 Beta virt. eigenvalues -- 0.12383 0.12821 0.13114 0.13368 0.13961 Beta virt. eigenvalues -- 0.14021 0.14576 0.14912 0.15301 0.15501 Beta virt. eigenvalues -- 0.15787 0.17104 0.17535 0.17665 0.18338 Beta virt. eigenvalues -- 0.18623 0.18888 0.19063 0.20017 0.20106 Beta virt. eigenvalues -- 0.20963 0.21182 0.21813 0.22218 0.22693 Beta virt. eigenvalues -- 0.23163 0.23537 0.23880 0.24471 0.24698 Beta virt. eigenvalues -- 0.25527 0.25799 0.26255 0.26554 0.27324 Beta virt. eigenvalues -- 0.28074 0.28514 0.28892 0.29416 0.29903 Beta virt. eigenvalues -- 0.30135 0.30728 0.31024 0.31322 0.31613 Beta virt. eigenvalues -- 0.32111 0.32966 0.33201 0.33412 0.33793 Beta virt. eigenvalues -- 0.34809 0.35248 0.35565 0.36018 0.36503 Beta virt. eigenvalues -- 0.36641 0.36777 0.37488 0.37974 0.38209 Beta virt. eigenvalues -- 0.38483 0.38758 0.39349 0.40018 0.40213 Beta virt. eigenvalues -- 0.40239 0.41219 0.41632 0.42266 0.42386 Beta virt. eigenvalues -- 0.42608 0.42866 0.43491 0.44037 0.44172 Beta virt. eigenvalues -- 0.44771 0.45082 0.45652 0.45914 0.46324 Beta virt. eigenvalues -- 0.47003 0.47119 0.47238 0.47797 0.48534 Beta virt. eigenvalues -- 0.48847 0.49449 0.49892 0.50427 0.50812 Beta virt. eigenvalues -- 0.51776 0.51989 0.52412 0.52929 0.53733 Beta virt. eigenvalues -- 0.54219 0.54385 0.55052 0.55234 0.55826 Beta virt. eigenvalues -- 0.56355 0.56803 0.57470 0.57962 0.58632 Beta virt. eigenvalues -- 0.59433 0.59659 0.59675 0.60777 0.61216 Beta virt. eigenvalues -- 0.61811 0.62357 0.63017 0.63405 0.63761 Beta virt. eigenvalues -- 0.64670 0.65216 0.66346 0.66676 0.67910 Beta virt. eigenvalues -- 0.68018 0.68677 0.69918 0.70211 0.70817 Beta virt. eigenvalues -- 0.72025 0.72727 0.73286 0.73453 0.74463 Beta virt. eigenvalues -- 0.74783 0.75169 0.75688 0.76216 0.77168 Beta virt. eigenvalues -- 0.77821 0.78214 0.78395 0.79142 0.79896 Beta virt. eigenvalues -- 0.80398 0.80645 0.81144 0.82113 0.82236 Beta virt. eigenvalues -- 0.82716 0.83078 0.83829 0.84459 0.84993 Beta virt. eigenvalues -- 0.85257 0.85886 0.86935 0.87318 0.87535 Beta virt. eigenvalues -- 0.88096 0.89143 0.89895 0.90536 0.90844 Beta virt. eigenvalues -- 0.91878 0.91972 0.92341 0.92756 0.93356 Beta virt. eigenvalues -- 0.93911 0.94480 0.94792 0.95043 0.95293 Beta virt. eigenvalues -- 0.95827 0.96817 0.97572 0.98087 0.98625 Beta virt. eigenvalues -- 0.99277 0.99852 1.00329 1.00542 1.01073 Beta virt. eigenvalues -- 1.02384 1.02832 1.03353 1.03644 1.05584 Beta virt. eigenvalues -- 1.05600 1.05947 1.06249 1.06741 1.07240 Beta virt. eigenvalues -- 1.07651 1.07741 1.08700 1.09586 1.10486 Beta virt. eigenvalues -- 1.10533 1.11113 1.12275 1.12787 1.13051 Beta virt. eigenvalues -- 1.13610 1.14403 1.15057 1.15603 1.16024 Beta virt. eigenvalues -- 1.16637 1.17792 1.18536 1.19386 1.19740 Beta virt. eigenvalues -- 1.20841 1.21248 1.22031 1.23447 1.24381 Beta virt. eigenvalues -- 1.24644 1.25108 1.25972 1.26657 1.27115 Beta virt. eigenvalues -- 1.28182 1.28644 1.28954 1.30075 1.30573 Beta virt. eigenvalues -- 1.31090 1.31997 1.32268 1.33490 1.34051 Beta virt. eigenvalues -- 1.34818 1.36023 1.36630 1.36984 1.38165 Beta virt. eigenvalues -- 1.38400 1.39985 1.40166 1.41079 1.42188 Beta virt. eigenvalues -- 1.42437 1.43255 1.43574 1.43935 1.44941 Beta virt. eigenvalues -- 1.46154 1.46404 1.47173 1.47709 1.48201 Beta virt. eigenvalues -- 1.48365 1.50007 1.50502 1.51017 1.51530 Beta virt. eigenvalues -- 1.52054 1.52694 1.53304 1.54328 1.54619 Beta virt. eigenvalues -- 1.55148 1.55922 1.56507 1.56622 1.57386 Beta virt. eigenvalues -- 1.58098 1.59106 1.59309 1.59640 1.60964 Beta virt. eigenvalues -- 1.61210 1.62084 1.62229 1.63357 1.63965 Beta virt. eigenvalues -- 1.64291 1.65541 1.66030 1.66394 1.67034 Beta virt. eigenvalues -- 1.68115 1.68409 1.69583 1.70273 1.71247 Beta virt. eigenvalues -- 1.71509 1.72183 1.72842 1.73557 1.74111 Beta virt. eigenvalues -- 1.74692 1.75091 1.76470 1.76560 1.78151 Beta virt. eigenvalues -- 1.78712 1.78876 1.80060 1.80921 1.81548 Beta virt. eigenvalues -- 1.82381 1.83059 1.83962 1.84151 1.85052 Beta virt. eigenvalues -- 1.85519 1.86428 1.87096 1.88050 1.88744 Beta virt. eigenvalues -- 1.90305 1.90832 1.91452 1.91801 1.92325 Beta virt. eigenvalues -- 1.93156 1.94307 1.95222 1.96471 1.97082 Beta virt. eigenvalues -- 1.97860 1.98732 1.99421 2.00598 2.01674 Beta virt. eigenvalues -- 2.02735 2.02756 2.04501 2.05183 2.05998 Beta virt. eigenvalues -- 2.06347 2.07780 2.08137 2.09637 2.10164 Beta virt. eigenvalues -- 2.11211 2.11688 2.12905 2.13983 2.15149 Beta virt. eigenvalues -- 2.15411 2.15955 2.16515 2.18063 2.19181 Beta virt. eigenvalues -- 2.19430 2.20978 2.21409 2.22720 2.23164 Beta virt. eigenvalues -- 2.23919 2.25618 2.25911 2.26892 2.27461 Beta virt. eigenvalues -- 2.28170 2.28655 2.28940 2.31511 2.32506 Beta virt. eigenvalues -- 2.32701 2.33273 2.35102 2.35548 2.36415 Beta virt. eigenvalues -- 2.36976 2.37628 2.39046 2.39552 2.42163 Beta virt. eigenvalues -- 2.43410 2.45813 2.46374 2.47605 2.48419 Beta virt. eigenvalues -- 2.49326 2.50033 2.51139 2.54219 2.55634 Beta virt. eigenvalues -- 2.57117 2.58128 2.59079 2.60373 2.61905 Beta virt. eigenvalues -- 2.62705 2.64576 2.65518 2.66087 2.67605 Beta virt. eigenvalues -- 2.69516 2.71124 2.72981 2.73788 2.74951 Beta virt. eigenvalues -- 2.78462 2.80960 2.81230 2.82298 2.83342 Beta virt. eigenvalues -- 2.86933 2.88774 2.89869 2.92236 2.93456 Beta virt. eigenvalues -- 2.93793 2.98164 2.98729 2.99699 3.01623 Beta virt. eigenvalues -- 3.06042 3.07791 3.09937 3.11301 3.12894 Beta virt. eigenvalues -- 3.15615 3.18051 3.19028 3.20502 3.23561 Beta virt. eigenvalues -- 3.24299 3.26057 3.26299 3.27530 3.29208 Beta virt. eigenvalues -- 3.31138 3.32649 3.34042 3.35051 3.36157 Beta virt. eigenvalues -- 3.37314 3.38686 3.38996 3.41728 3.42725 Beta virt. eigenvalues -- 3.43180 3.43993 3.45125 3.46309 3.47738 Beta virt. eigenvalues -- 3.49198 3.50305 3.51335 3.52682 3.53939 Beta virt. eigenvalues -- 3.54247 3.55743 3.57308 3.58370 3.58871 Beta virt. eigenvalues -- 3.59324 3.60168 3.61879 3.62121 3.63286 Beta virt. eigenvalues -- 3.64764 3.65517 3.67078 3.67661 3.69131 Beta virt. eigenvalues -- 3.69899 3.71135 3.72295 3.72786 3.73703 Beta virt. eigenvalues -- 3.74122 3.75677 3.76481 3.77652 3.78322 Beta virt. eigenvalues -- 3.79110 3.81273 3.81849 3.83222 3.84588 Beta virt. eigenvalues -- 3.85073 3.87121 3.87459 3.89431 3.90289 Beta virt. eigenvalues -- 3.90738 3.91561 3.92931 3.93568 3.94461 Beta virt. eigenvalues -- 3.96669 3.98618 3.98722 4.00575 4.02099 Beta virt. eigenvalues -- 4.02194 4.04730 4.04998 4.05875 4.06103 Beta virt. eigenvalues -- 4.07348 4.08575 4.09429 4.10732 4.11172 Beta virt. eigenvalues -- 4.12806 4.13493 4.14882 4.15613 4.15993 Beta virt. eigenvalues -- 4.18186 4.18622 4.19747 4.21610 4.23882 Beta virt. eigenvalues -- 4.24407 4.26566 4.27062 4.29367 4.29946 Beta virt. eigenvalues -- 4.31069 4.32377 4.34087 4.35019 4.36059 Beta virt. eigenvalues -- 4.38551 4.39518 4.40402 4.42212 4.42736 Beta virt. eigenvalues -- 4.43840 4.45538 4.47673 4.48032 4.49955 Beta virt. eigenvalues -- 4.50280 4.51812 4.53840 4.54670 4.56025 Beta virt. eigenvalues -- 4.56456 4.57834 4.58871 4.61143 4.61978 Beta virt. eigenvalues -- 4.63115 4.64492 4.65860 4.66136 4.67316 Beta virt. eigenvalues -- 4.67742 4.68467 4.69675 4.72887 4.74306 Beta virt. eigenvalues -- 4.75430 4.76771 4.79201 4.79927 4.80628 Beta virt. eigenvalues -- 4.81839 4.83706 4.85925 4.87131 4.87806 Beta virt. eigenvalues -- 4.90232 4.92693 4.92815 4.95185 4.95834 Beta virt. eigenvalues -- 4.98194 4.99510 4.99704 5.00957 5.02031 Beta virt. eigenvalues -- 5.04041 5.04937 5.06275 5.06950 5.08838 Beta virt. eigenvalues -- 5.10291 5.11822 5.12971 5.14210 5.15273 Beta virt. eigenvalues -- 5.17226 5.18584 5.19919 5.21397 5.22051 Beta virt. eigenvalues -- 5.22856 5.24734 5.25685 5.26517 5.28399 Beta virt. eigenvalues -- 5.29421 5.30951 5.31951 5.32747 5.35252 Beta virt. eigenvalues -- 5.37852 5.40127 5.41037 5.42825 5.44913 Beta virt. eigenvalues -- 5.46016 5.47297 5.51474 5.53613 5.55922 Beta virt. eigenvalues -- 5.56741 5.57191 5.58609 5.62374 5.64855 Beta virt. eigenvalues -- 5.66424 5.66775 5.72056 5.75177 5.77355 Beta virt. eigenvalues -- 5.79543 5.82819 5.83457 5.86349 5.89669 Beta virt. eigenvalues -- 5.91657 5.94674 5.97033 5.97974 5.99677 Beta virt. eigenvalues -- 6.01883 6.02501 6.05037 6.06966 6.09469 Beta virt. eigenvalues -- 6.10899 6.15125 6.19649 6.27393 6.28800 Beta virt. eigenvalues -- 6.31570 6.33246 6.33969 6.38117 6.40567 Beta virt. eigenvalues -- 6.44206 6.49706 6.50021 6.52734 6.54233 Beta virt. eigenvalues -- 6.57265 6.59790 6.62556 6.63170 6.64545 Beta virt. eigenvalues -- 6.66617 6.67860 6.69868 6.70917 6.73520 Beta virt. eigenvalues -- 6.74130 6.78737 6.79900 6.83432 6.87022 Beta virt. eigenvalues -- 6.87709 6.88442 6.90820 6.92830 6.96555 Beta virt. eigenvalues -- 6.99607 7.01615 7.06230 7.09150 7.09944 Beta virt. eigenvalues -- 7.12607 7.18351 7.20788 7.23671 7.23888 Beta virt. eigenvalues -- 7.26753 7.32740 7.38171 7.43055 7.49319 Beta virt. eigenvalues -- 7.53094 7.60614 7.67472 7.84951 7.85850 Beta virt. eigenvalues -- 7.98477 8.15709 8.31572 8.39902 13.57825 Beta virt. eigenvalues -- 15.20307 15.57243 15.80376 17.24900 17.63411 Beta virt. eigenvalues -- 17.79045 18.05057 18.35962 19.57115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418019 0.480279 0.000994 -0.018392 -0.145566 -0.011944 2 C 0.480279 7.242487 0.372658 0.522573 -0.645630 -0.245340 3 H 0.000994 0.372658 0.380352 -0.005310 0.001845 -0.032110 4 H -0.018392 0.522573 -0.005310 0.437330 -0.095403 -0.014596 5 C -0.145566 -0.645630 0.001845 -0.095403 8.443518 -1.286880 6 C -0.011944 -0.245340 -0.032110 -0.014596 -1.286880 6.957553 7 H -0.029665 -0.171930 -0.005060 -0.014153 -0.166681 0.378084 8 C 0.008553 0.020601 0.006345 0.002451 -0.062343 -0.172667 9 H 0.000423 0.000975 0.000769 0.000356 0.045602 -0.016489 10 H 0.000584 -0.001273 0.000907 0.000097 0.053925 -0.191170 11 C -0.000035 0.001144 0.001357 0.000196 -0.014563 0.022601 12 H -0.000027 0.000580 -0.000108 0.000213 0.009563 -0.016859 13 H 0.000110 0.000475 -0.000004 0.000072 0.005472 -0.006836 14 H 0.000100 0.000727 0.000171 -0.000088 -0.003403 0.000422 15 C 0.002494 -0.166526 -0.025886 -0.059792 -0.931346 0.023847 16 H -0.004050 -0.029123 -0.006040 0.003068 0.035142 -0.014436 17 H 0.000856 0.010702 0.001951 -0.005533 -0.099620 -0.083332 18 H 0.000298 -0.066524 -0.003931 -0.011283 -0.175448 0.070567 19 O 0.030211 0.088945 0.002650 -0.002040 -0.519622 0.114347 20 O 0.009389 0.066553 -0.001060 0.005632 -0.309314 0.006210 21 O -0.009699 -0.001723 0.022864 0.000311 0.020110 -0.257626 22 O 0.013469 -0.018463 -0.023792 -0.001261 0.061543 -0.163082 23 H 0.000978 0.004008 0.001980 -0.000791 -0.033306 0.030887 7 8 9 10 11 12 1 H -0.029665 0.008553 0.000423 0.000584 -0.000035 -0.000027 2 C -0.171930 0.020601 0.000975 -0.001273 0.001144 0.000580 3 H -0.005060 0.006345 0.000769 0.000907 0.001357 -0.000108 4 H -0.014153 0.002451 0.000356 0.000097 0.000196 0.000213 5 C -0.166681 -0.062343 0.045602 0.053925 -0.014563 0.009563 6 C 0.378084 -0.172667 -0.016489 -0.191170 0.022601 -0.016859 7 H 0.811110 -0.180395 -0.009951 -0.012771 -0.045973 -0.006308 8 C -0.180395 6.305954 0.371731 0.510005 -0.139765 -0.001799 9 H -0.009951 0.371731 0.372902 -0.005471 -0.044811 0.000942 10 H -0.012771 0.510005 -0.005471 0.566743 -0.058673 -0.014086 11 C -0.045973 -0.139765 -0.044811 -0.058673 6.184918 0.397859 12 H -0.006308 -0.001799 0.000942 -0.014086 0.397859 0.354690 13 H -0.012350 -0.008663 -0.005528 -0.005318 0.400414 0.019458 14 H -0.002116 -0.038935 -0.006700 -0.004413 0.427437 -0.011925 15 C 0.082378 -0.057664 -0.033967 -0.046371 -0.015534 -0.000859 16 H 0.006187 -0.006182 -0.001653 -0.010173 0.000882 0.000182 17 H 0.006280 0.005895 -0.000453 -0.008235 -0.005142 -0.000290 18 H 0.005129 -0.001698 -0.002721 0.000817 -0.000686 -0.000127 19 O 0.001988 -0.016221 -0.032862 -0.012038 0.004199 0.000070 20 O -0.006845 0.002035 0.008909 0.002368 -0.000005 -0.000047 21 O -0.102746 0.070032 -0.000751 0.024785 -0.003611 -0.004813 22 O 0.014503 0.009098 -0.000929 -0.000333 0.000100 -0.001541 23 H 0.012936 -0.002670 0.000392 -0.002040 0.001055 0.001120 13 14 15 16 17 18 1 H 0.000110 0.000100 0.002494 -0.004050 0.000856 0.000298 2 C 0.000475 0.000727 -0.166526 -0.029123 0.010702 -0.066524 3 H -0.000004 0.000171 -0.025886 -0.006040 0.001951 -0.003931 4 H 0.000072 -0.000088 -0.059792 0.003068 -0.005533 -0.011283 5 C 0.005472 -0.003403 -0.931346 0.035142 -0.099620 -0.175448 6 C -0.006836 0.000422 0.023847 -0.014436 -0.083332 0.070567 7 H -0.012350 -0.002116 0.082378 0.006187 0.006280 0.005129 8 C -0.008663 -0.038935 -0.057664 -0.006182 0.005895 -0.001698 9 H -0.005528 -0.006700 -0.033967 -0.001653 -0.000453 -0.002721 10 H -0.005318 -0.004413 -0.046371 -0.010173 -0.008235 0.000817 11 C 0.400414 0.427437 -0.015534 0.000882 -0.005142 -0.000686 12 H 0.019458 -0.011925 -0.000859 0.000182 -0.000290 -0.000127 13 H 0.371195 -0.009155 0.001251 0.000157 -0.000147 0.000119 14 H -0.009155 0.375865 0.000330 -0.000241 0.000179 -0.000018 15 C 0.001251 0.000330 7.117154 0.357663 0.464212 0.509510 16 H 0.000157 -0.000241 0.357663 0.365840 -0.024362 0.007574 17 H -0.000147 0.000179 0.464212 -0.024362 0.446847 -0.014295 18 H 0.000119 -0.000018 0.509510 0.007574 -0.014295 0.409304 19 O 0.000074 -0.000208 0.128062 -0.001189 0.033103 0.008293 20 O 0.000098 -0.000067 0.050502 0.000496 0.000156 0.034052 21 O 0.000700 0.003893 0.041992 0.022527 0.002736 0.001925 22 O -0.000443 -0.000263 -0.008020 0.001590 -0.000192 -0.000620 23 H -0.001271 0.000105 0.000654 -0.000355 0.000389 -0.000148 19 20 21 22 23 1 H 0.030211 0.009389 -0.009699 0.013469 0.000978 2 C 0.088945 0.066553 -0.001723 -0.018463 0.004008 3 H 0.002650 -0.001060 0.022864 -0.023792 0.001980 4 H -0.002040 0.005632 0.000311 -0.001261 -0.000791 5 C -0.519622 -0.309314 0.020110 0.061543 -0.033306 6 C 0.114347 0.006210 -0.257626 -0.163082 0.030887 7 H 0.001988 -0.006845 -0.102746 0.014503 0.012936 8 C -0.016221 0.002035 0.070032 0.009098 -0.002670 9 H -0.032862 0.008909 -0.000751 -0.000929 0.000392 10 H -0.012038 0.002368 0.024785 -0.000333 -0.002040 11 C 0.004199 -0.000005 -0.003611 0.000100 0.001055 12 H 0.000070 -0.000047 -0.004813 -0.001541 0.001120 13 H 0.000074 0.000098 0.000700 -0.000443 -0.001271 14 H -0.000208 -0.000067 0.003893 -0.000263 0.000105 15 C 0.128062 0.050502 0.041992 -0.008020 0.000654 16 H -0.001189 0.000496 0.022527 0.001590 -0.000355 17 H 0.033103 0.000156 0.002736 -0.000192 0.000389 18 H 0.008293 0.034052 0.001925 -0.000620 -0.000148 19 O 8.707435 -0.228223 0.015470 0.001400 -0.000072 20 O -0.228223 8.816301 -0.001983 0.000231 -0.000052 21 O 0.015470 -0.001983 8.829012 -0.128046 0.015787 22 O 0.001400 0.000231 -0.128046 8.467643 0.091022 23 H -0.000072 -0.000052 0.015787 0.091022 0.733887 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001746 -0.023761 -0.000341 -0.002726 0.013803 0.007005 2 C -0.023761 0.002634 0.023166 -0.004490 0.089908 -0.083989 3 H -0.000341 0.023166 -0.001551 0.004191 -0.009300 -0.008531 4 H -0.002726 -0.004490 0.004191 -0.005205 0.007561 -0.008099 5 C 0.013803 0.089908 -0.009300 0.007561 -0.042586 -0.081383 6 C 0.007005 -0.083989 -0.008531 -0.008099 -0.081383 0.146723 7 H 0.003985 -0.002434 -0.003915 -0.000156 -0.073573 0.033588 8 C -0.000852 -0.000441 0.000778 0.000087 -0.005239 -0.014686 9 H -0.000175 -0.002706 -0.000083 -0.000085 -0.003187 -0.000484 10 H -0.000031 -0.000105 0.000088 -0.000098 -0.002604 0.000739 11 C -0.000080 0.000790 0.000312 -0.000037 0.004274 0.004085 12 H -0.000035 -0.000061 0.000078 -0.000024 0.001035 -0.000872 13 H 0.000041 0.000275 0.000091 -0.000037 0.001846 -0.002726 14 H -0.000019 -0.000038 -0.000018 0.000017 0.000024 0.002259 15 C 0.003133 0.038051 -0.004445 0.007822 0.049623 -0.001360 16 H -0.000008 -0.009202 -0.000175 -0.001002 -0.005307 0.003925 17 H 0.000095 0.015524 0.000719 0.001297 0.001915 -0.009787 18 H 0.000429 -0.006241 -0.001383 -0.000087 0.005138 0.007061 19 O 0.001199 -0.052507 -0.000331 -0.006300 0.047725 0.023746 20 O -0.004226 0.013302 0.001814 0.003936 -0.012936 -0.001704 21 O 0.000176 0.001257 -0.000434 0.000273 0.001848 -0.000931 22 O -0.000089 0.000076 0.000533 -0.000132 0.001248 -0.002208 23 H 0.000084 0.000094 -0.000162 0.000014 -0.000905 0.000450 7 8 9 10 11 12 1 H 0.003985 -0.000852 -0.000175 -0.000031 -0.000080 -0.000035 2 C -0.002434 -0.000441 -0.002706 -0.000105 0.000790 -0.000061 3 H -0.003915 0.000778 -0.000083 0.000088 0.000312 0.000078 4 H -0.000156 0.000087 -0.000085 -0.000098 -0.000037 -0.000024 5 C -0.073573 -0.005239 -0.003187 -0.002604 0.004274 0.001035 6 C 0.033588 -0.014686 -0.000484 0.000739 0.004085 -0.000872 7 H 0.049372 0.015623 0.006909 0.002066 -0.015913 -0.002508 8 C 0.015623 0.024838 0.001571 0.001628 -0.021337 -0.003285 9 H 0.006909 0.001571 0.003983 -0.000871 -0.006213 -0.001169 10 H 0.002066 0.001628 -0.000871 0.000660 -0.000133 -0.000473 11 C -0.015913 -0.021337 -0.006213 -0.000133 0.021850 0.003701 12 H -0.002508 -0.003285 -0.001169 -0.000473 0.003701 0.001127 13 H -0.005715 -0.007317 -0.002183 -0.000370 0.008259 0.002321 14 H 0.000756 0.002276 0.001181 0.000529 -0.004261 -0.000926 15 C -0.007872 0.004141 0.003913 -0.000083 0.001663 0.000546 16 H 0.001595 -0.000517 0.000248 0.000634 -0.000402 -0.000055 17 H -0.004078 0.002588 -0.000569 -0.001075 0.001021 0.000267 18 H 0.000656 -0.000296 0.000188 0.000092 0.000061 0.000013 19 O 0.006498 0.002564 0.000124 0.000067 0.000967 0.000140 20 O -0.000961 -0.000919 0.001157 0.000319 -0.000263 -0.000045 21 O -0.002307 -0.000671 -0.000545 -0.001051 0.001294 0.000240 22 O -0.001035 -0.000133 -0.000137 -0.000147 0.000508 0.000163 23 H 0.000758 0.000078 0.000034 0.000048 -0.000167 -0.000048 13 14 15 16 17 18 1 H 0.000041 -0.000019 0.003133 -0.000008 0.000095 0.000429 2 C 0.000275 -0.000038 0.038051 -0.009202 0.015524 -0.006241 3 H 0.000091 -0.000018 -0.004445 -0.000175 0.000719 -0.001383 4 H -0.000037 0.000017 0.007822 -0.001002 0.001297 -0.000087 5 C 0.001846 0.000024 0.049623 -0.005307 0.001915 0.005138 6 C -0.002726 0.002259 -0.001360 0.003925 -0.009787 0.007061 7 H -0.005715 0.000756 -0.007872 0.001595 -0.004078 0.000656 8 C -0.007317 0.002276 0.004141 -0.000517 0.002588 -0.000296 9 H -0.002183 0.001181 0.003913 0.000248 -0.000569 0.000188 10 H -0.000370 0.000529 -0.000083 0.000634 -0.001075 0.000092 11 C 0.008259 -0.004261 0.001663 -0.000402 0.001021 0.000061 12 H 0.002321 -0.000926 0.000546 -0.000055 0.000267 0.000013 13 H 0.006838 -0.002487 0.000182 -0.000075 0.000146 0.000040 14 H -0.002487 0.001216 -0.000175 0.000016 -0.000066 -0.000026 15 C 0.000182 -0.000175 -0.060025 0.011400 -0.014846 -0.005169 16 H -0.000075 0.000016 0.011400 -0.004719 -0.000662 0.004203 17 H 0.000146 -0.000066 -0.014846 -0.000662 0.015150 -0.009017 18 H 0.000040 -0.000026 -0.005169 0.004203 -0.009017 0.003972 19 O 0.000278 -0.000169 -0.027547 -0.000536 0.010062 -0.006181 20 O -0.000073 0.000024 0.000240 0.001358 -0.010074 0.005320 21 O 0.000334 -0.000063 -0.000788 -0.000181 0.000902 -0.000398 22 O 0.000220 -0.000023 0.001045 -0.000100 0.000244 0.000001 23 H -0.000067 0.000006 -0.000254 0.000019 -0.000040 -0.000007 19 20 21 22 23 1 H 0.001199 -0.004226 0.000176 -0.000089 0.000084 2 C -0.052507 0.013302 0.001257 0.000076 0.000094 3 H -0.000331 0.001814 -0.000434 0.000533 -0.000162 4 H -0.006300 0.003936 0.000273 -0.000132 0.000014 5 C 0.047725 -0.012936 0.001848 0.001248 -0.000905 6 C 0.023746 -0.001704 -0.000931 -0.002208 0.000450 7 H 0.006498 -0.000961 -0.002307 -0.001035 0.000758 8 C 0.002564 -0.000919 -0.000671 -0.000133 0.000078 9 H 0.000124 0.001157 -0.000545 -0.000137 0.000034 10 H 0.000067 0.000319 -0.001051 -0.000147 0.000048 11 C 0.000967 -0.000263 0.001294 0.000508 -0.000167 12 H 0.000140 -0.000045 0.000240 0.000163 -0.000048 13 H 0.000278 -0.000073 0.000334 0.000220 -0.000067 14 H -0.000169 0.000024 -0.000063 -0.000023 0.000006 15 C -0.027547 0.000240 -0.000788 0.001045 -0.000254 16 H -0.000536 0.001358 -0.000181 -0.000100 0.000019 17 H 0.010062 -0.010074 0.000902 0.000244 -0.000040 18 H -0.006181 0.005320 -0.000398 0.000001 -0.000007 19 O 0.447398 -0.162734 0.001072 -0.000073 0.000038 20 O -0.162734 0.883853 -0.000631 0.000024 -0.000016 21 O 0.001072 -0.000631 -0.000296 0.000135 -0.000059 22 O -0.000073 0.000024 0.000135 0.000211 -0.000006 23 H 0.000038 -0.000016 -0.000059 -0.000006 0.000060 Mulliken charges and spin densities: 1 2 1 H 0.252620 -0.000646 2 C -1.466176 -0.000900 3 H 0.308457 0.001100 4 H 0.256342 -0.003280 5 C 1.812405 -0.011071 6 C 0.908852 0.012821 7 H 0.448349 0.001341 8 C -0.623699 0.000477 9 H 0.359285 0.000901 10 H 0.212136 -0.000171 11 C -1.113362 -0.000019 12 H 0.274112 0.000130 13 H 0.250118 -0.000177 14 H 0.268303 0.000035 15 C -1.434083 -0.000805 16 H 0.296495 0.000458 17 H 0.268293 -0.000284 18 H 0.229912 -0.001630 19 O -0.323771 0.285501 20 O -0.455337 0.716766 21 O -0.561145 -0.000824 22 O -0.313614 0.000326 23 H 0.145507 -0.000048 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.648756 -0.003726 5 C 1.812405 -0.011071 6 C 1.357201 0.014162 8 C -0.052277 0.001207 11 C -0.320829 -0.000031 15 C -0.639383 -0.002261 19 O -0.323771 0.285501 20 O -0.455337 0.716766 21 O -0.561145 -0.000824 22 O -0.168107 0.000278 Electronic spatial extent (au): = 1652.3124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8029 Y= 0.6178 Z= 0.3556 Tot= 2.8921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3371 YY= -61.8292 ZZ= -60.9290 XY= -2.4793 XZ= -4.7177 YZ= -2.9607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6387 YY= -0.1307 ZZ= 0.7694 XY= -2.4793 XZ= -4.7177 YZ= -2.9607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9904 YYY= 4.4104 ZZZ= -4.0839 XYY= 10.5806 XXY= 24.4163 XXZ= -0.4490 XZZ= -0.4260 YZZ= 2.6537 YYZ= -0.9178 XYZ= -1.2882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1134.8321 YYYY= -663.7673 ZZZZ= -273.9755 XXXY= 53.4571 XXXZ= -19.1210 YYYX= 43.3429 YYYZ= -7.3587 ZZZX= 6.7770 ZZZY= 0.4439 XXYY= -275.3030 XXZZ= -238.4816 YYZZ= -157.1781 XXYZ= -20.7513 YYXZ= -7.9003 ZZXY= 8.9822 N-N= 6.049475849137D+02 E-N=-2.467597083449D+03 KE= 5.337058614872D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.93375 -0.33319 -0.31147 2 C(13) 0.00277 3.11496 1.11150 1.03904 3 H(1) -0.00035 -1.55957 -0.55649 -0.52022 4 H(1) -0.00017 -0.75803 -0.27049 -0.25285 5 C(13) -0.00857 -9.62999 -3.43622 -3.21222 6 C(13) -0.00159 -1.79131 -0.63918 -0.59752 7 H(1) -0.00001 -0.04809 -0.01716 -0.01604 8 C(13) 0.00036 0.39952 0.14256 0.13327 9 H(1) 0.00015 0.67970 0.24253 0.22672 10 H(1) 0.00002 0.08956 0.03196 0.02987 11 C(13) 0.00004 0.04230 0.01509 0.01411 12 H(1) 0.00006 0.25337 0.09041 0.08451 13 H(1) 0.00001 0.03405 0.01215 0.01136 14 H(1) 0.00000 0.01643 0.00586 0.00548 15 C(13) 0.00238 2.68022 0.95637 0.89402 16 H(1) -0.00047 -2.10880 -0.75247 -0.70342 17 H(1) -0.00024 -1.06274 -0.37921 -0.35449 18 H(1) -0.00004 -0.17505 -0.06246 -0.05839 19 O(17) 0.03949 -23.93649 -8.54113 -7.98435 20 O(17) 0.03856 -23.37306 -8.34009 -7.79641 21 O(17) -0.00044 0.26425 0.09429 0.08815 22 O(17) 0.00002 -0.01175 -0.00419 -0.00392 23 H(1) 0.00000 -0.00028 -0.00010 -0.00009 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003505 0.006830 -0.003325 2 Atom -0.003599 0.017811 -0.014212 3 Atom -0.001589 0.004275 -0.002686 4 Atom -0.005930 0.014141 -0.008211 5 Atom 0.000168 0.002216 -0.002385 6 Atom 0.007365 -0.003373 -0.003992 7 Atom 0.007164 -0.003073 -0.004091 8 Atom 0.006171 -0.003016 -0.003155 9 Atom 0.007498 -0.002467 -0.005031 10 Atom 0.002586 -0.002225 -0.000361 11 Atom 0.002607 -0.001275 -0.001331 12 Atom 0.001668 -0.000841 -0.000827 13 Atom 0.002276 -0.001158 -0.001117 14 Atom 0.001464 -0.000613 -0.000851 15 Atom -0.005909 -0.010527 0.016436 16 Atom -0.001148 -0.001042 0.002191 17 Atom -0.002528 -0.005341 0.007868 18 Atom -0.005400 -0.003276 0.008676 19 Atom -0.818920 0.193690 0.625230 20 Atom -1.483869 0.324165 1.159704 21 Atom -0.002602 0.001471 0.001131 22 Atom 0.000761 0.000502 -0.001263 23 Atom 0.000848 -0.000041 -0.000807 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004393 -0.001458 -0.004099 2 Atom -0.006906 0.002363 -0.000197 3 Atom 0.002843 0.001257 0.002307 4 Atom 0.000808 -0.000212 0.003645 5 Atom 0.007275 0.005152 0.005699 6 Atom 0.005877 0.002701 0.000432 7 Atom 0.004157 -0.002207 -0.001032 8 Atom 0.000178 0.003132 0.000268 9 Atom -0.005833 0.003116 -0.001580 10 Atom -0.000489 0.002762 -0.000308 11 Atom -0.000547 0.000166 -0.000063 12 Atom 0.000044 0.000246 0.000001 13 Atom -0.000645 -0.000651 0.000100 14 Atom -0.000788 0.000288 -0.000106 15 Atom 0.002683 -0.002473 0.006743 16 Atom 0.002184 0.002756 0.003403 17 Atom -0.000122 0.006035 -0.000329 18 Atom 0.000648 0.001564 0.008426 19 Atom -0.143094 0.223397 -1.156211 20 Atom -0.316106 0.380795 -2.201234 21 Atom 0.000484 -0.001198 0.000955 22 Atom 0.001775 0.000267 -0.000062 23 Atom 0.001095 0.000055 0.000047 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.734 -0.976 -0.912 0.9192 -0.3768 -0.1139 1 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 0.2195 0.2505 0.9429 Bcc 0.0099 5.271 1.881 1.758 0.3268 0.8918 -0.3129 Baa -0.0148 -1.982 -0.707 -0.661 -0.2324 -0.0434 0.9717 2 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 0.9301 0.2824 0.2350 Bcc 0.0199 2.666 0.951 0.889 -0.2846 0.9583 -0.0253 Baa -0.0036 -1.896 -0.677 -0.633 -0.4073 -0.1189 0.9055 3 H(1) Bbb -0.0026 -1.409 -0.503 -0.470 0.8354 -0.4491 0.3168 Bcc 0.0062 3.305 1.179 1.103 0.3690 0.8855 0.2823 Baa -0.0088 -4.711 -1.681 -1.572 0.1162 -0.1597 0.9803 4 H(1) Bbb -0.0059 -3.158 -1.127 -1.053 0.9925 -0.0181 -0.1205 Bcc 0.0147 7.869 2.808 2.625 0.0369 0.9870 0.1564 Baa -0.0064 -0.861 -0.307 -0.287 -0.6100 -0.0090 0.7923 5 C(13) Bbb -0.0061 -0.817 -0.291 -0.272 -0.5337 0.7438 -0.4024 Bcc 0.0125 1.678 0.599 0.560 0.5857 0.6683 0.4585 Baa -0.0062 -0.836 -0.298 -0.279 -0.4295 0.8290 0.3583 6 C(13) Bbb -0.0042 -0.565 -0.202 -0.188 -0.0101 -0.4011 0.9160 Bcc 0.0104 1.401 0.500 0.467 0.9030 0.3898 0.1806 Baa -0.0048 -2.547 -0.909 -0.850 -0.1221 0.7156 0.6877 7 H(1) Bbb -0.0043 -2.301 -0.821 -0.768 0.3578 -0.6146 0.7030 Bcc 0.0091 4.848 1.730 1.617 0.9258 0.3319 -0.1811 Baa -0.0041 -0.556 -0.199 -0.186 -0.2830 -0.1787 0.9423 8 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 -0.0752 0.9836 0.1639 Bcc 0.0071 0.957 0.341 0.319 0.9562 0.0244 0.2918 Baa -0.0058 -3.104 -1.108 -1.035 -0.1111 0.2590 0.9595 9 H(1) Bbb -0.0051 -2.738 -0.977 -0.913 0.4492 0.8743 -0.1840 Bcc 0.0109 5.842 2.085 1.949 0.8865 -0.4105 0.2135 Baa -0.0023 -1.215 -0.433 -0.405 0.0500 0.9949 0.0880 10 H(1) Bbb -0.0020 -1.076 -0.384 -0.359 -0.5177 -0.0495 0.8541 Bcc 0.0043 2.291 0.817 0.764 0.8541 -0.0883 0.5126 Baa -0.0014 -0.186 -0.066 -0.062 0.0765 0.7559 0.6502 11 C(13) Bbb -0.0013 -0.175 -0.062 -0.058 -0.1217 -0.6402 0.7585 Bcc 0.0027 0.361 0.129 0.120 0.9896 -0.1371 0.0430 Baa -0.0009 -0.454 -0.162 -0.152 -0.0979 0.2932 0.9510 12 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.0122 0.9559 -0.2935 Bcc 0.0017 0.903 0.322 0.301 0.9951 0.0171 0.0972 Baa -0.0013 -0.684 -0.244 -0.228 0.2294 0.9056 0.3567 13 H(1) Bbb -0.0012 -0.656 -0.234 -0.219 0.0993 -0.3863 0.9170 Bcc 0.0025 1.340 0.478 0.447 0.9683 -0.1749 -0.1785 Baa -0.0009 -0.476 -0.170 -0.159 0.0718 0.5245 0.8484 14 H(1) Bbb -0.0009 -0.466 -0.166 -0.155 0.3301 0.7902 -0.5164 Bcc 0.0018 0.942 0.336 0.314 0.9412 -0.3171 0.1164 Baa -0.0135 -1.808 -0.645 -0.603 -0.3918 0.8900 -0.2330 15 C(13) Bbb -0.0047 -0.629 -0.225 -0.210 0.9170 0.3985 -0.0199 Bcc 0.0182 2.437 0.870 0.813 -0.0752 0.2215 0.9723 Baa -0.0034 -1.814 -0.647 -0.605 -0.4739 0.8364 -0.2754 16 H(1) Bbb -0.0026 -1.411 -0.503 -0.471 0.7640 0.2350 -0.6009 Bcc 0.0060 3.225 1.151 1.076 0.4379 0.4952 0.7504 Baa -0.0054 -2.859 -1.020 -0.954 -0.3334 0.9264 0.1751 17 H(1) Bbb -0.0053 -2.819 -1.006 -0.940 0.8457 0.3759 -0.3787 Bcc 0.0106 5.679 2.026 1.894 0.4167 -0.0219 0.9088 Baa -0.0076 -4.076 -1.454 -1.360 0.0675 0.8838 -0.4629 18 H(1) Bbb -0.0055 -2.958 -1.055 -0.987 0.9936 -0.1016 -0.0491 Bcc 0.0132 7.034 2.510 2.346 0.0904 0.4566 0.8850 Baa -0.8589 62.146 22.175 20.730 0.9377 -0.1912 -0.2901 19 O(17) Bbb -0.7553 54.651 19.501 18.229 0.3304 0.7492 0.5740 Bcc 1.6141 -116.797 -41.676 -38.959 0.1076 -0.6341 0.7657 Baa -1.5381 111.293 39.712 37.123 0.9939 0.0811 -0.0741 20 O(17) Bbb -1.4986 108.436 38.693 36.171 -0.0151 0.7691 0.6390 Bcc 3.0366 -219.729 -78.405 -73.294 0.1088 -0.6340 0.7656 Baa -0.0031 0.222 0.079 0.074 0.9383 -0.1639 0.3044 21 O(17) Bbb 0.0008 -0.055 -0.020 -0.018 0.3323 0.6703 -0.6635 Bcc 0.0023 -0.167 -0.060 -0.056 -0.0953 0.7238 0.6834 Baa -0.0014 0.104 0.037 0.035 -0.4376 0.4245 0.7926 22 O(17) Bbb -0.0010 0.070 0.025 0.024 0.5199 -0.5997 0.6083 Bcc 0.0024 -0.175 -0.062 -0.058 0.7336 0.6783 0.0418 Baa -0.0008 -0.433 -0.154 -0.144 0.1096 -0.2150 0.9704 23 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 -0.5482 0.8013 0.2395 Bcc 0.0016 0.847 0.302 0.283 0.8291 0.5582 0.0300 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000400022 -0.000998708 0.003566024 2 6 0.000767142 -0.001068969 0.000462882 3 1 -0.001143542 -0.003161034 -0.001351062 4 1 0.003627771 -0.000571886 -0.000047018 5 6 -0.003287453 -0.004414953 -0.002728589 6 6 0.003334083 0.003724539 0.003394748 7 1 -0.000808149 -0.000551231 0.002835019 8 6 -0.000697079 0.000603311 -0.000854596 9 1 0.002337130 0.002945107 0.000838955 10 1 -0.000440891 0.000591723 -0.003697410 11 6 -0.000693420 0.000258506 0.000145349 12 1 -0.002979700 -0.002428723 -0.000721641 13 1 -0.000295301 0.000568917 0.004110447 14 1 -0.001803696 0.003726790 -0.001241312 15 6 0.000715348 0.000223995 -0.001059734 16 1 -0.001485523 -0.002187819 -0.002606617 17 1 -0.000361955 0.003143811 -0.001865763 18 1 0.003485618 -0.000359362 -0.001140504 19 8 -0.015762401 0.004704637 0.006079358 20 8 0.021402222 0.002440737 -0.000941335 21 8 -0.004191196 0.007557322 -0.012644454 22 8 0.010438993 -0.013557268 0.007859691 23 1 -0.011757978 -0.001189443 0.001607564 ------------------------------------------------------------------- Cartesian Forces: Max 0.021402222 RMS 0.005042611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021492620 RMS 0.003745822 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00305 0.00330 0.00351 0.00415 Eigenvalues --- 0.00421 0.00492 0.01190 0.03487 0.03670 Eigenvalues --- 0.03930 0.04767 0.04800 0.05441 0.05537 Eigenvalues --- 0.05554 0.05617 0.05776 0.05794 0.06144 Eigenvalues --- 0.07019 0.07706 0.08337 0.12208 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16172 Eigenvalues --- 0.17006 0.17039 0.19572 0.21922 0.25000 Eigenvalues --- 0.25000 0.27231 0.28979 0.29155 0.29746 Eigenvalues --- 0.29790 0.32237 0.33984 0.34006 0.34043 Eigenvalues --- 0.34136 0.34141 0.34178 0.34276 0.34299 Eigenvalues --- 0.34347 0.34361 0.34452 0.34461 0.36877 Eigenvalues --- 0.39868 0.52425 0.61955 RFO step: Lambda=-4.11636323D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03787268 RMS(Int)= 0.00054424 Iteration 2 RMS(Cart)= 0.00060824 RMS(Int)= 0.00001009 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06829 -0.00366 0.00000 -0.01053 -0.01053 2.05776 R2 2.06559 -0.00355 0.00000 -0.01019 -0.01019 2.05540 R3 2.06726 -0.00363 0.00000 -0.01043 -0.01043 2.05683 R4 2.88472 -0.00696 0.00000 -0.02308 -0.02308 2.86164 R5 2.93851 -0.00797 0.00000 -0.02882 -0.02882 2.90969 R6 2.88385 -0.00709 0.00000 -0.02346 -0.02346 2.86039 R7 2.83713 -0.01034 0.00000 -0.03169 -0.03169 2.80545 R8 2.07258 -0.00296 0.00000 -0.00858 -0.00858 2.06400 R9 2.90046 -0.00763 0.00000 -0.02596 -0.02596 2.87449 R10 2.71733 -0.00951 0.00000 -0.02362 -0.02362 2.69371 R11 2.07093 -0.00384 0.00000 -0.01113 -0.01113 2.05980 R12 2.07320 -0.00371 0.00000 -0.01078 -0.01078 2.06242 R13 2.89681 -0.00651 0.00000 -0.02201 -0.02201 2.87480 R14 2.07031 -0.00388 0.00000 -0.01120 -0.01120 2.05911 R15 2.07357 -0.00412 0.00000 -0.01197 -0.01197 2.06160 R16 2.07102 -0.00431 0.00000 -0.01246 -0.01246 2.05855 R17 2.06866 -0.00364 0.00000 -0.01051 -0.01051 2.05816 R18 2.06748 -0.00356 0.00000 -0.01025 -0.01025 2.05723 R19 2.06574 -0.00362 0.00000 -0.01040 -0.01040 2.05534 R20 2.49426 -0.02149 0.00000 -0.03446 -0.03446 2.45980 R21 2.76032 -0.01754 0.00000 -0.04704 -0.04704 2.71327 R22 1.84195 -0.01191 0.00000 -0.02255 -0.02255 1.81940 A1 1.88813 0.00073 0.00000 0.00415 0.00413 1.89226 A2 1.90180 0.00073 0.00000 0.00516 0.00516 1.90696 A3 1.94177 -0.00071 0.00000 -0.00412 -0.00412 1.93765 A4 1.90193 0.00058 0.00000 0.00311 0.00310 1.90503 A5 1.92123 -0.00076 0.00000 -0.00499 -0.00500 1.91622 A6 1.90842 -0.00052 0.00000 -0.00299 -0.00300 1.90542 A7 1.96811 -0.00008 0.00000 -0.00206 -0.00207 1.96604 A8 1.95568 0.00049 0.00000 0.00183 0.00180 1.95749 A9 1.87609 0.00000 0.00000 0.00384 0.00383 1.87992 A10 1.98324 -0.00071 0.00000 -0.00711 -0.00711 1.97612 A11 1.76486 0.00033 0.00000 0.00282 0.00282 1.76769 A12 1.90196 -0.00001 0.00000 0.00164 0.00164 1.90360 A13 1.89057 0.00040 0.00000 0.00209 0.00210 1.89267 A14 2.00683 -0.00179 0.00000 -0.01160 -0.01161 1.99522 A15 1.92429 0.00040 0.00000 -0.00027 -0.00030 1.92399 A16 1.91529 0.00066 0.00000 0.00487 0.00487 1.92016 A17 1.88639 -0.00009 0.00000 0.00564 0.00563 1.89202 A18 1.83708 0.00050 0.00000 0.00021 0.00018 1.83726 A19 1.88686 0.00046 0.00000 0.00178 0.00180 1.88865 A20 1.90268 0.00004 0.00000 -0.00428 -0.00429 1.89839 A21 1.96960 -0.00168 0.00000 -0.00880 -0.00881 1.96078 A22 1.86488 -0.00014 0.00000 0.00351 0.00349 1.86837 A23 1.91929 0.00063 0.00000 0.00504 0.00503 1.92432 A24 1.91735 0.00077 0.00000 0.00333 0.00329 1.92064 A25 1.94251 -0.00055 0.00000 -0.00372 -0.00373 1.93878 A26 1.94110 -0.00064 0.00000 -0.00420 -0.00421 1.93689 A27 1.93122 -0.00024 0.00000 -0.00078 -0.00078 1.93044 A28 1.88798 0.00049 0.00000 0.00173 0.00172 1.88969 A29 1.88021 0.00047 0.00000 0.00344 0.00344 1.88365 A30 1.87833 0.00055 0.00000 0.00406 0.00406 1.88239 A31 1.90599 -0.00070 0.00000 -0.00453 -0.00455 1.90144 A32 1.95133 -0.00098 0.00000 -0.00623 -0.00624 1.94509 A33 1.92128 -0.00056 0.00000 -0.00290 -0.00290 1.91838 A34 1.89656 0.00076 0.00000 0.00369 0.00367 1.90023 A35 1.89759 0.00069 0.00000 0.00473 0.00473 1.90231 A36 1.89019 0.00086 0.00000 0.00569 0.00569 1.89588 A37 1.97980 -0.00429 0.00000 -0.01690 -0.01690 1.96291 A38 1.90688 -0.00269 0.00000 -0.01058 -0.01058 1.89630 A39 1.73981 -0.00065 0.00000 -0.00393 -0.00393 1.73587 D1 0.89013 0.00024 0.00000 -0.00006 -0.00006 0.89007 D2 -3.12905 -0.00039 0.00000 -0.01016 -0.01017 -3.13921 D3 -1.03987 -0.00011 0.00000 -0.00458 -0.00457 -1.04444 D4 -1.20271 0.00028 0.00000 0.00069 0.00070 -1.20201 D5 1.06130 -0.00034 0.00000 -0.00941 -0.00941 1.05188 D6 -3.13271 -0.00007 0.00000 -0.00382 -0.00382 -3.13652 D7 2.99163 0.00035 0.00000 0.00179 0.00179 2.99342 D8 -1.02755 -0.00028 0.00000 -0.00831 -0.00831 -1.03586 D9 1.06163 0.00000 0.00000 -0.00272 -0.00272 1.05891 D10 -0.96049 -0.00035 0.00000 -0.02975 -0.02974 -0.99023 D11 -3.10978 -0.00027 0.00000 -0.02961 -0.02960 -3.13938 D12 1.10038 0.00001 0.00000 -0.02184 -0.02184 1.07855 D13 3.07286 -0.00033 0.00000 -0.02413 -0.02414 3.04873 D14 0.92357 -0.00025 0.00000 -0.02399 -0.02400 0.89958 D15 -1.14945 0.00002 0.00000 -0.01621 -0.01623 -1.16568 D16 1.03789 -0.00021 0.00000 -0.02459 -0.02459 1.01330 D17 -1.11140 -0.00012 0.00000 -0.02445 -0.02445 -1.13585 D18 3.09876 0.00015 0.00000 -0.01668 -0.01668 3.08208 D19 -1.20339 0.00011 0.00000 0.00214 0.00215 -1.20125 D20 2.98037 0.00026 0.00000 0.00451 0.00451 2.98488 D21 0.87866 0.00019 0.00000 0.00339 0.00339 0.88205 D22 1.05275 -0.00019 0.00000 -0.00537 -0.00537 1.04738 D23 -1.04668 -0.00005 0.00000 -0.00300 -0.00300 -1.04968 D24 3.13480 -0.00011 0.00000 -0.00412 -0.00412 3.13068 D25 3.00582 -0.00018 0.00000 -0.00482 -0.00482 3.00101 D26 0.90640 -0.00004 0.00000 -0.00245 -0.00245 0.90394 D27 -1.19531 -0.00010 0.00000 -0.00357 -0.00357 -1.19888 D28 -1.11129 -0.00019 0.00000 -0.00319 -0.00318 -1.11447 D29 3.10567 -0.00025 0.00000 -0.00370 -0.00370 3.10197 D30 1.01179 0.00040 0.00000 0.00227 0.00227 1.01406 D31 0.77274 0.00003 0.00000 0.00407 0.00406 0.77680 D32 -1.24839 -0.00007 0.00000 0.00123 0.00123 -1.24716 D33 2.89940 0.00006 0.00000 0.00598 0.00596 2.90536 D34 -1.36330 0.00028 0.00000 0.00588 0.00588 -1.35742 D35 2.89875 0.00018 0.00000 0.00304 0.00306 2.90180 D36 0.76336 0.00031 0.00000 0.00779 0.00778 0.77114 D37 2.89386 -0.00020 0.00000 -0.00315 -0.00315 2.89071 D38 0.87272 -0.00030 0.00000 -0.00599 -0.00597 0.86675 D39 -1.26267 -0.00017 0.00000 -0.00124 -0.00124 -1.26392 D40 -1.48901 -0.00083 0.00000 -0.01048 -0.01049 -1.49951 D41 0.57443 -0.00017 0.00000 -0.00476 -0.00476 0.56966 D42 2.62018 0.00081 0.00000 0.00364 0.00365 2.62384 D43 1.03472 -0.00024 0.00000 -0.00511 -0.00510 1.02962 D44 -1.07176 -0.00006 0.00000 -0.00190 -0.00190 -1.07366 D45 3.12472 -0.00016 0.00000 -0.00374 -0.00374 3.12098 D46 -3.14020 -0.00035 0.00000 -0.00521 -0.00522 3.13777 D47 1.03650 -0.00016 0.00000 -0.00200 -0.00201 1.03449 D48 -1.05020 -0.00027 0.00000 -0.00384 -0.00385 -1.05406 D49 -1.09242 0.00031 0.00000 0.00404 0.00406 -1.08836 D50 3.08428 0.00050 0.00000 0.00725 0.00726 3.09154 D51 0.99758 0.00039 0.00000 0.00541 0.00542 1.00300 D52 -2.08801 0.00074 0.00000 0.08155 0.08155 -2.00646 Item Value Threshold Converged? Maximum Force 0.021493 0.000450 NO RMS Force 0.003746 0.000300 NO Maximum Displacement 0.149851 0.001800 NO RMS Displacement 0.037792 0.001200 NO Predicted change in Energy=-2.107296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.125779 1.647029 -1.436753 2 6 0 -1.383284 1.501729 -0.388745 3 1 0 -0.948952 2.315317 0.187847 4 1 0 -2.465887 1.524260 -0.278574 5 6 0 -0.859061 0.175464 0.120536 6 6 0 0.635798 -0.028655 -0.186932 7 1 0 0.782228 0.062033 -1.265488 8 6 0 1.201696 -1.351780 0.305914 9 1 0 0.493333 -2.140638 0.052872 10 1 0 1.270401 -1.320563 1.394687 11 6 0 2.565997 -1.656669 -0.294102 12 1 0 3.284337 -0.873818 -0.052382 13 1 0 2.504932 -1.741403 -1.380044 14 1 0 2.953346 -2.598315 0.093099 15 6 0 -1.205921 -0.054580 1.575838 16 1 0 -0.640398 0.645648 2.189082 17 1 0 -0.964704 -1.069569 1.886871 18 1 0 -2.268619 0.114083 1.734545 19 8 0 -1.473601 -0.898250 -0.700105 20 8 0 -2.766691 -0.952214 -0.561014 21 8 0 1.413707 0.976149 0.458930 22 8 0 1.466802 2.132451 -0.390584 23 1 0 2.409055 2.140464 -0.588185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088918 0.000000 3 H 1.765560 1.087670 0.000000 4 H 1.775484 1.088427 1.773249 0.000000 5 C 2.159118 1.514317 2.142797 2.135516 0.000000 6 C 2.733701 2.541554 2.854137 3.469927 1.539742 7 H 2.486370 2.744239 3.191623 3.696263 2.151223 8 C 4.176947 3.912440 4.252861 4.697275 2.571684 9 H 4.380288 4.121111 4.685503 4.722109 2.682886 10 H 4.750298 4.264740 4.427371 4.985244 2.897613 11 C 5.084219 5.057792 5.325769 5.953017 3.906361 12 H 5.265004 5.248147 5.305566 6.234341 4.277691 13 H 4.966563 5.159341 5.553789 6.048705 4.152417 14 H 6.082980 5.987395 6.275403 6.819226 4.714769 15 C 3.460867 2.512597 2.758435 2.742096 1.513651 16 H 3.792761 2.816016 2.624489 3.192756 2.132550 17 H 4.295618 3.459077 3.787399 3.697384 2.163611 18 H 3.703126 2.686585 2.996536 2.465798 2.143746 19 O 2.672466 2.421776 3.375015 2.651579 1.484578 20 O 3.196181 2.822291 3.813361 2.510613 2.318452 21 O 3.239241 2.969503 2.729289 3.986927 2.433328 22 O 2.837530 2.919042 2.490761 3.981016 3.082317 23 H 3.668596 3.850921 3.450943 4.923477 3.878671 6 7 8 9 10 6 C 0.000000 7 H 1.092222 0.000000 8 C 1.521117 2.155023 0.000000 9 H 2.130322 2.583271 1.090002 0.000000 10 H 2.138519 3.037501 1.091385 1.754087 0.000000 11 C 2.527367 2.660706 1.521280 2.156514 2.154888 12 H 2.783372 2.933938 2.166614 3.066857 2.519827 13 H 2.801906 2.496640 2.166260 2.501832 3.065991 14 H 3.471685 3.692825 2.160420 2.502549 2.481751 15 C 2.549502 3.469794 3.015304 3.091687 2.787059 16 H 2.780073 3.781339 3.305957 3.689462 2.854506 17 H 2.818824 3.777521 2.696731 2.576162 2.302376 18 H 3.485411 4.279086 4.028999 3.942102 3.833846 19 O 2.338612 2.516062 2.893956 2.445267 3.477937 20 O 3.545395 3.757633 4.081582 3.523771 4.500950 21 O 1.425452 2.051339 2.342567 3.275108 2.484163 22 O 2.324311 2.349623 3.563040 4.404949 3.892181 23 H 2.830287 2.724918 3.801697 4.733791 4.148135 11 12 13 14 15 11 C 0.000000 12 H 1.089631 0.000000 13 H 1.090953 1.767162 0.000000 14 H 1.089339 1.761990 1.762249 0.000000 15 C 4.504524 4.846098 5.035180 5.095941 0.000000 16 H 4.663458 4.768279 5.322572 5.275551 1.089129 17 H 4.191322 4.674759 4.812740 4.572286 1.088637 18 H 5.533939 5.916450 5.994187 6.109040 1.087640 19 O 4.130180 4.801887 4.123342 4.808041 2.441997 20 O 5.385634 6.072873 5.392924 5.988016 2.794260 21 O 2.970953 2.680126 3.457989 3.909106 3.028587 22 O 3.946514 3.529230 4.130797 4.982359 3.974087 23 H 3.811737 3.184195 3.962969 4.818343 4.750712 16 17 18 19 20 16 H 0.000000 17 H 1.771574 0.000000 18 H 1.772080 1.767606 0.000000 19 O 3.380126 2.642116 2.753978 0.000000 20 O 3.825874 3.041886 2.579662 1.301668 0.000000 21 O 2.705921 3.446857 3.991225 3.632256 4.715358 22 O 3.647678 4.620818 4.747984 4.234019 5.240865 23 H 4.387124 5.273753 5.601958 4.931665 6.029406 21 22 23 21 O 0.000000 22 O 1.435802 0.000000 23 H 1.855477 0.962783 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.138753 1.655193 -1.411666 2 6 0 -1.393041 1.496088 -0.364877 3 1 0 -0.961218 2.304775 0.220427 4 1 0 -2.475471 1.512086 -0.251903 5 6 0 -0.861258 0.166342 0.127200 6 6 0 0.633816 -0.026880 -0.186206 7 1 0 0.777217 0.077452 -1.263935 8 6 0 1.207217 -1.353088 0.289378 9 1 0 0.502028 -2.142249 0.028540 10 1 0 1.278389 -1.334612 1.378283 11 6 0 2.571514 -1.644186 -0.317458 12 1 0 3.286681 -0.860847 -0.068036 13 1 0 2.508243 -1.716172 -1.404193 14 1 0 2.964291 -2.588538 0.057491 15 6 0 -1.203515 -0.082820 1.580444 16 1 0 -0.639873 0.612708 2.200727 17 1 0 -0.956700 -1.100298 1.878692 18 1 0 -2.266622 0.078812 1.743659 19 8 0 -1.472629 -0.900388 -0.704838 20 8 0 -2.765108 -0.962237 -0.563371 21 8 0 1.408462 0.973830 0.469855 22 8 0 1.453985 2.140488 -0.365827 23 1 0 2.395711 2.155404 -0.565529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6746011 1.0161927 0.7719393 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 611.8050544771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 611.7892338233 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006202 -0.000537 -0.001960 Ang= -0.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181144273 A.U. after 17 cycles NFock= 17 Conv=0.20D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000079457 0.000223374 0.000073147 2 6 -0.000433290 0.000734187 -0.000017032 3 1 -0.000280744 0.000045489 -0.000136455 4 1 0.000063512 0.000282651 -0.000011066 5 6 -0.000331842 -0.003066356 -0.003169770 6 6 0.001844288 0.000730035 0.003919773 7 1 -0.000038229 -0.000278556 -0.000212893 8 6 -0.000088283 -0.000774045 -0.000846287 9 1 0.000282863 -0.000298472 0.000222785 10 1 0.000071802 -0.000043355 -0.000130818 11 6 0.000153929 -0.000765608 0.000218285 12 1 0.000092389 -0.000033923 0.000009203 13 1 0.000077355 -0.000044581 -0.000030983 14 1 0.000415025 0.000100171 -0.000226646 15 6 -0.000330767 0.000059202 0.001042593 16 1 -0.000069224 -0.000134103 0.000120815 17 1 -0.000396558 0.000246827 0.000211883 18 1 0.000182081 0.000044794 0.000286385 19 8 -0.005061946 0.002548578 0.002606999 20 8 0.003424012 -0.001424980 -0.001656373 21 8 -0.002399112 0.003536220 -0.005229575 22 8 0.003607240 -0.003492953 0.004174343 23 1 -0.000705042 0.001805402 -0.001218313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005229575 RMS 0.001672237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005972068 RMS 0.001051036 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-03 DEPred=-2.11D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6349D-01 Trust test= 9.61D-01 RLast= 1.54D-01 DXMaxT set to 4.63D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00305 0.00330 0.00351 0.00415 Eigenvalues --- 0.00421 0.00496 0.01188 0.03537 0.03700 Eigenvalues --- 0.04002 0.04810 0.04864 0.05483 0.05554 Eigenvalues --- 0.05608 0.05660 0.05817 0.05837 0.06112 Eigenvalues --- 0.07012 0.07624 0.08260 0.12134 0.15695 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16152 0.16218 Eigenvalues --- 0.16837 0.17005 0.19554 0.21932 0.23958 Eigenvalues --- 0.25046 0.27558 0.29055 0.29385 0.29766 Eigenvalues --- 0.30721 0.32949 0.33992 0.34020 0.34062 Eigenvalues --- 0.34138 0.34164 0.34228 0.34287 0.34321 Eigenvalues --- 0.34353 0.34424 0.34457 0.35371 0.36615 Eigenvalues --- 0.41001 0.52280 0.59136 RFO step: Lambda=-5.60925175D-04 EMin= 2.31430063D-03 Quartic linear search produced a step of -0.03128. Iteration 1 RMS(Cart)= 0.01802320 RMS(Int)= 0.00015574 Iteration 2 RMS(Cart)= 0.00020962 RMS(Int)= 0.00001194 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 -0.00006 0.00033 -0.00190 -0.00157 2.05619 R2 2.05540 -0.00015 0.00032 -0.00210 -0.00178 2.05362 R3 2.05683 -0.00006 0.00033 -0.00187 -0.00155 2.05528 R4 2.86164 0.00141 0.00072 0.00078 0.00151 2.86315 R5 2.90969 0.00303 0.00090 0.00601 0.00691 2.91660 R6 2.86039 0.00171 0.00073 0.00168 0.00241 2.86280 R7 2.80545 -0.00066 0.00099 -0.00718 -0.00619 2.79926 R8 2.06400 0.00018 0.00027 -0.00089 -0.00062 2.06338 R9 2.87449 0.00174 0.00081 0.00152 0.00233 2.87683 R10 2.69371 0.00055 0.00074 -0.00255 -0.00181 2.69191 R11 2.05980 -0.00002 0.00035 -0.00188 -0.00153 2.05827 R12 2.06242 -0.00013 0.00034 -0.00213 -0.00179 2.06063 R13 2.87480 0.00082 0.00069 -0.00088 -0.00020 2.87461 R14 2.05911 0.00004 0.00035 -0.00173 -0.00138 2.05773 R15 2.06160 0.00003 0.00037 -0.00188 -0.00151 2.06010 R16 2.05855 -0.00002 0.00039 -0.00210 -0.00171 2.05684 R17 2.05816 -0.00005 0.00033 -0.00188 -0.00155 2.05661 R18 2.05723 -0.00026 0.00032 -0.00241 -0.00209 2.05514 R19 2.05534 -0.00013 0.00033 -0.00207 -0.00174 2.05360 R20 2.45980 -0.00352 0.00108 -0.01113 -0.01006 2.44974 R21 2.71327 -0.00300 0.00147 -0.01558 -0.01411 2.69917 R22 1.81940 -0.00043 0.00071 -0.00448 -0.00377 1.81562 A1 1.89226 -0.00023 -0.00013 -0.00055 -0.00068 1.89159 A2 1.90696 -0.00022 -0.00016 0.00000 -0.00016 1.90680 A3 1.93765 0.00026 0.00013 0.00118 0.00131 1.93895 A4 1.90503 -0.00032 -0.00010 -0.00207 -0.00217 1.90286 A5 1.91622 0.00023 0.00016 0.00034 0.00049 1.91672 A6 1.90542 0.00027 0.00009 0.00102 0.00112 1.90654 A7 1.96604 0.00008 0.00006 -0.00082 -0.00076 1.96528 A8 1.95749 -0.00047 -0.00006 -0.00512 -0.00518 1.95230 A9 1.87992 -0.00001 -0.00012 0.00025 0.00013 1.88005 A10 1.97612 0.00019 0.00022 -0.00014 0.00007 1.97619 A11 1.76769 0.00015 -0.00009 0.00508 0.00499 1.77267 A12 1.90360 0.00012 -0.00005 0.00201 0.00196 1.90556 A13 1.89267 -0.00037 -0.00007 -0.00621 -0.00627 1.88640 A14 1.99522 0.00044 0.00036 0.00295 0.00324 1.99847 A15 1.92399 0.00069 0.00001 0.01002 0.00999 1.93398 A16 1.92016 -0.00043 -0.00015 -0.00853 -0.00869 1.91147 A17 1.89202 -0.00020 -0.00018 -0.00304 -0.00318 1.88884 A18 1.83726 -0.00015 -0.00001 0.00487 0.00480 1.84206 A19 1.88865 0.00021 -0.00006 0.00419 0.00414 1.89279 A20 1.89839 -0.00021 0.00013 -0.00192 -0.00179 1.89661 A21 1.96078 0.00051 0.00028 0.00132 0.00159 1.96238 A22 1.86837 0.00002 -0.00011 -0.00095 -0.00106 1.86731 A23 1.92432 -0.00039 -0.00016 -0.00122 -0.00138 1.92294 A24 1.92064 -0.00016 -0.00010 -0.00147 -0.00157 1.91907 A25 1.93878 -0.00004 0.00012 -0.00113 -0.00101 1.93777 A26 1.93689 0.00000 0.00013 -0.00074 -0.00061 1.93628 A27 1.93044 0.00067 0.00002 0.00422 0.00425 1.93469 A28 1.88969 -0.00005 -0.00005 -0.00065 -0.00070 1.88899 A29 1.88365 -0.00032 -0.00011 -0.00129 -0.00140 1.88225 A30 1.88239 -0.00029 -0.00013 -0.00051 -0.00064 1.88175 A31 1.90144 0.00012 0.00014 -0.00004 0.00010 1.90155 A32 1.94509 0.00046 0.00020 0.00202 0.00221 1.94730 A33 1.91838 0.00027 0.00009 0.00087 0.00096 1.91934 A34 1.90023 -0.00023 -0.00011 -0.00031 -0.00043 1.89980 A35 1.90231 -0.00025 -0.00015 -0.00130 -0.00145 1.90087 A36 1.89588 -0.00038 -0.00018 -0.00132 -0.00150 1.89438 A37 1.96291 0.00499 0.00053 0.01649 0.01702 1.97993 A38 1.89630 0.00597 0.00033 0.02133 0.02166 1.91796 A39 1.73587 0.00409 0.00012 0.02402 0.02415 1.76002 D1 0.89007 0.00006 0.00000 -0.00052 -0.00052 0.88955 D2 -3.13921 0.00000 0.00032 -0.00587 -0.00555 3.13842 D3 -1.04444 -0.00014 0.00014 -0.00631 -0.00617 -1.05060 D4 -1.20201 0.00004 -0.00002 -0.00081 -0.00083 -1.20284 D5 1.05188 -0.00003 0.00029 -0.00616 -0.00586 1.04602 D6 -3.13652 -0.00017 0.00012 -0.00660 -0.00648 3.14018 D7 2.99342 0.00013 -0.00006 0.00090 0.00084 2.99426 D8 -1.03586 0.00006 0.00026 -0.00446 -0.00419 -1.04006 D9 1.05891 -0.00008 0.00009 -0.00489 -0.00481 1.05410 D10 -0.99023 -0.00035 0.00093 -0.02344 -0.02251 -1.01274 D11 -3.13938 0.00017 0.00093 -0.00971 -0.00877 3.13503 D12 1.07855 -0.00041 0.00068 -0.02505 -0.02439 1.05416 D13 3.04873 0.00006 0.00076 -0.01544 -0.01468 3.03405 D14 0.89958 0.00059 0.00075 -0.00171 -0.00094 0.89864 D15 -1.16568 0.00000 0.00051 -0.01705 -0.01655 -1.18224 D16 1.01330 -0.00026 0.00077 -0.02069 -0.01991 0.99339 D17 -1.13585 0.00027 0.00076 -0.00696 -0.00618 -1.14203 D18 3.08208 -0.00032 0.00052 -0.02229 -0.02179 3.06029 D19 -1.20125 -0.00007 -0.00007 -0.01611 -0.01618 -1.21743 D20 2.98488 -0.00015 -0.00014 -0.01696 -0.01710 2.96777 D21 0.88205 -0.00015 -0.00011 -0.01720 -0.01731 0.86474 D22 1.04738 -0.00020 0.00017 -0.02187 -0.02170 1.02568 D23 -1.04968 -0.00027 0.00009 -0.02272 -0.02263 -1.07231 D24 3.13068 -0.00028 0.00013 -0.02296 -0.02283 3.10785 D25 3.00101 0.00016 0.00015 -0.01456 -0.01440 2.98660 D26 0.90394 0.00008 0.00008 -0.01540 -0.01533 0.88862 D27 -1.19888 0.00008 0.00011 -0.01564 -0.01553 -1.21441 D28 -1.11447 0.00020 0.00010 -0.00359 -0.00349 -1.11797 D29 3.10197 0.00004 0.00012 -0.00516 -0.00505 3.09693 D30 1.01406 -0.00031 -0.00007 -0.00846 -0.00854 1.00552 D31 0.77680 -0.00052 -0.00013 -0.01837 -0.01850 0.75830 D32 -1.24716 -0.00055 -0.00004 -0.01848 -0.01852 -1.26568 D33 2.90536 -0.00053 -0.00019 -0.01616 -0.01634 2.88902 D34 -1.35742 -0.00002 -0.00018 -0.00582 -0.00601 -1.36343 D35 2.90180 -0.00005 -0.00010 -0.00594 -0.00604 2.89577 D36 0.77114 -0.00004 -0.00024 -0.00361 -0.00385 0.76729 D37 2.89071 0.00050 0.00010 -0.00075 -0.00065 2.89006 D38 0.86675 0.00046 0.00019 -0.00087 -0.00067 0.86608 D39 -1.26392 0.00048 0.00004 0.00146 0.00151 -1.26241 D40 -1.49951 0.00005 0.00033 -0.01767 -0.01731 -1.51682 D41 0.56966 -0.00012 0.00015 -0.02121 -0.02106 0.54860 D42 2.62384 -0.00079 -0.00011 -0.03005 -0.03019 2.59365 D43 1.02962 -0.00017 0.00016 -0.00584 -0.00568 1.02394 D44 -1.07366 -0.00008 0.00006 -0.00377 -0.00371 -1.07737 D45 3.12098 -0.00015 0.00012 -0.00541 -0.00529 3.11569 D46 3.13777 0.00017 0.00016 -0.00045 -0.00029 3.13748 D47 1.03449 0.00026 0.00006 0.00162 0.00168 1.03617 D48 -1.05406 0.00018 0.00012 -0.00003 0.00009 -1.05396 D49 -1.08836 -0.00013 -0.00013 -0.00325 -0.00338 -1.09174 D50 3.09154 -0.00004 -0.00023 -0.00118 -0.00140 3.09014 D51 1.00300 -0.00012 -0.00017 -0.00282 -0.00299 1.00001 D52 -2.00646 0.00007 -0.00255 0.03127 0.02872 -1.97774 Item Value Threshold Converged? Maximum Force 0.005972 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.068815 0.001800 NO RMS Displacement 0.017945 0.001200 NO Predicted change in Energy=-2.844907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.125056 1.660715 -1.423427 2 6 0 -1.389264 1.503834 -0.379626 3 1 0 -0.961746 2.312361 0.207310 4 1 0 -2.471781 1.524915 -0.276645 5 6 0 -0.866003 0.173079 0.121234 6 6 0 0.634939 -0.025014 -0.178792 7 1 0 0.778126 0.054406 -1.258338 8 6 0 1.208459 -1.346090 0.314553 9 1 0 0.501231 -2.139372 0.076085 10 1 0 1.289280 -1.307363 1.401300 11 6 0 2.567215 -1.653396 -0.296448 12 1 0 3.284586 -0.866183 -0.069769 13 1 0 2.494885 -1.747197 -1.380151 14 1 0 2.964460 -2.588916 0.093020 15 6 0 -1.220640 -0.061273 1.575302 16 1 0 -0.645384 0.624496 2.194351 17 1 0 -0.999270 -1.081052 1.881530 18 1 0 -2.279494 0.124954 1.733746 19 8 0 -1.477507 -0.892256 -0.706648 20 8 0 -2.765755 -0.966403 -0.582414 21 8 0 1.414642 0.988027 0.449699 22 8 0 1.503217 2.131424 -0.401739 23 1 0 2.439595 2.124478 -0.616819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088090 0.000000 3 H 1.763694 1.086730 0.000000 4 H 1.774040 1.087608 1.770448 0.000000 5 C 2.160126 1.515114 2.143153 2.136420 0.000000 6 C 2.736490 2.544624 2.856887 3.473264 1.543400 7 H 2.495913 2.751464 3.205252 3.699731 2.149525 8 C 4.184106 3.918177 4.255063 4.704928 2.578495 9 H 4.397045 4.129721 4.687799 4.731830 2.686782 10 H 4.755795 4.271899 4.426640 4.998287 2.911275 11 C 5.087856 5.062484 5.332408 5.957644 3.911196 12 H 5.259519 5.249558 5.311427 6.236658 4.282982 13 H 4.971891 5.163028 5.563123 6.049149 4.151768 14 H 6.089591 5.994073 6.280978 6.827369 4.722485 15 C 3.459299 2.509927 2.751830 2.740629 1.514927 16 H 3.793699 2.819920 2.626273 3.201921 2.133135 17 H 4.296026 3.456378 3.784134 3.690130 2.165466 18 H 3.695812 2.675847 2.975099 2.457343 2.144870 19 O 2.675005 2.419912 3.372076 2.648810 1.481305 20 O 3.209508 2.835123 3.824710 2.527168 2.324349 21 O 3.226635 2.969129 2.731270 3.990001 2.444048 22 O 2.858887 2.959866 2.545531 4.022948 3.117983 23 H 3.684078 3.886081 3.504799 4.959517 3.908920 6 7 8 9 10 6 C 0.000000 7 H 1.091892 0.000000 8 C 1.522352 2.149549 0.000000 9 H 2.133858 2.582638 1.089190 0.000000 10 H 2.137586 3.031397 1.090436 1.751986 0.000000 11 C 2.529656 2.653801 1.521176 2.154818 2.152953 12 H 2.782099 2.922759 2.165252 3.064204 2.517922 13 H 2.805098 2.491560 2.165133 2.499816 3.063234 14 H 3.474787 3.686920 2.162692 2.503971 2.481976 15 C 2.553691 3.469576 3.023370 3.087230 2.807618 16 H 2.773608 3.777889 3.294477 3.666162 2.846741 17 H 2.833864 3.782482 2.720244 2.575107 2.349319 18 H 3.489157 4.278619 4.042758 3.950626 3.859819 19 O 2.343751 2.507670 2.909163 2.466450 3.502980 20 O 3.551598 3.749402 4.091832 3.533084 4.527106 21 O 1.424496 2.047972 2.347100 3.279410 2.487987 22 O 2.335344 2.360831 3.562732 4.412708 3.888699 23 H 2.840592 2.730792 3.798420 4.734743 4.144100 11 12 13 14 15 11 C 0.000000 12 H 1.088903 0.000000 13 H 1.090156 1.765478 0.000000 14 H 1.088433 1.759770 1.760462 0.000000 15 C 4.515102 4.863250 5.038071 5.108934 0.000000 16 H 4.659792 4.774204 5.316322 5.269970 1.088310 17 H 4.217935 4.712235 4.826119 4.602562 1.087533 18 H 5.547504 5.932453 5.999666 6.128305 1.086718 19 O 4.136106 4.804563 4.118790 4.821742 2.442091 20 O 5.384636 6.072847 5.377765 5.993674 2.803994 21 O 2.976958 2.684144 3.463628 3.914547 3.051676 22 O 3.932943 3.502731 4.121212 4.966047 4.016965 23 H 3.793581 3.155523 3.946593 4.795356 4.793769 16 17 18 19 20 16 H 0.000000 17 H 1.769741 0.000000 18 H 1.769749 1.765010 0.000000 19 O 3.377685 2.638753 2.762865 0.000000 20 O 3.838927 3.033914 2.606168 1.296347 0.000000 21 O 2.723908 3.486861 4.005036 3.638286 4.728718 22 O 3.691477 4.668592 4.784884 4.256797 5.277622 23 H 4.435056 5.323811 5.638533 4.944941 6.053957 21 22 23 21 O 0.000000 22 O 1.428337 0.000000 23 H 1.865344 0.960787 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.122183 1.680385 -1.394977 2 6 0 -1.385435 1.511625 -0.352789 3 1 0 -0.952706 2.310393 0.243615 4 1 0 -2.467650 1.537024 -0.247639 5 6 0 -0.868281 0.171909 0.130203 6 6 0 0.631095 -0.030157 -0.174961 7 1 0 0.772862 0.062233 -1.253662 8 6 0 1.198545 -1.360361 0.300552 9 1 0 0.486781 -2.146860 0.053274 10 1 0 1.281412 -1.335873 1.387559 11 6 0 2.554639 -1.666938 -0.316699 12 1 0 3.276494 -0.886410 -0.081304 13 1 0 2.479981 -1.746578 -1.401376 14 1 0 2.947654 -2.609386 0.060154 15 6 0 -1.221668 -0.079060 1.581800 16 1 0 -0.641790 0.595783 2.208495 17 1 0 -1.005107 -1.103786 1.874659 18 1 0 -2.279265 0.110641 1.744464 19 8 0 -1.486744 -0.879622 -0.710064 20 8 0 -2.775149 -0.948643 -0.584511 21 8 0 1.417143 0.970745 0.464971 22 8 0 1.510243 2.124396 -0.372029 23 1 0 2.446205 2.115316 -0.588831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6729306 1.0077198 0.7678186 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 610.9391026800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 610.9232688075 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000272 0.001071 0.005042 Ang= -0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.181387113 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000094648 0.000198011 -0.000510770 2 6 0.000382353 0.000262016 -0.000209159 3 1 0.000260500 0.000556740 0.000300388 4 1 -0.000519739 0.000080455 0.000030712 5 6 -0.000452108 -0.000831793 -0.000545797 6 6 0.000849157 0.000308389 -0.000409382 7 1 -0.000270827 0.000083254 -0.000764608 8 6 -0.000067263 0.000064987 0.000075048 9 1 -0.000420625 -0.000322439 -0.000125552 10 1 -0.000076466 -0.000068222 0.000735762 11 6 -0.000131422 -0.000011311 -0.000029035 12 1 0.000465383 0.000394153 0.000124447 13 1 0.000041944 -0.000087912 -0.000595201 14 1 0.000259609 -0.000430376 0.000187450 15 6 -0.000024730 0.000087439 0.000230540 16 1 0.000289068 0.000322600 0.000389194 17 1 0.000106722 -0.000571929 0.000209635 18 1 -0.000513374 0.000076947 0.000289598 19 8 0.001477446 0.000043772 -0.000162484 20 8 -0.000612604 0.000159540 0.000311910 21 8 -0.000424874 0.001052946 -0.000225477 22 8 -0.002307544 -0.000977354 0.001060203 23 1 0.001594747 -0.000389912 -0.000367423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307544 RMS 0.000558153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639116 RMS 0.000424564 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-04 DEPred=-2.84D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 7.7950D-01 3.2469D-01 Trust test= 8.54D-01 RLast= 1.08D-01 DXMaxT set to 4.63D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00307 0.00330 0.00350 0.00413 Eigenvalues --- 0.00415 0.00477 0.01231 0.03529 0.03649 Eigenvalues --- 0.04076 0.04810 0.04845 0.05492 0.05528 Eigenvalues --- 0.05590 0.05645 0.05809 0.05833 0.06217 Eigenvalues --- 0.06952 0.07716 0.08286 0.12154 0.15469 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16053 0.16235 Eigenvalues --- 0.16976 0.17523 0.19698 0.21940 0.24687 Eigenvalues --- 0.25027 0.27635 0.29012 0.29323 0.29769 Eigenvalues --- 0.30330 0.33295 0.33992 0.34020 0.34095 Eigenvalues --- 0.34139 0.34164 0.34220 0.34287 0.34317 Eigenvalues --- 0.34354 0.34420 0.34458 0.36241 0.36879 Eigenvalues --- 0.41475 0.53677 0.59873 RFO step: Lambda=-9.07041977D-05 EMin= 2.29268845D-03 Quartic linear search produced a step of -0.11768. Iteration 1 RMS(Cart)= 0.01561463 RMS(Int)= 0.00042777 Iteration 2 RMS(Cart)= 0.00042883 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05619 0.00054 0.00018 0.00094 0.00112 2.05732 R2 2.05362 0.00068 0.00021 0.00122 0.00143 2.05505 R3 2.05528 0.00052 0.00018 0.00089 0.00108 2.05636 R4 2.86315 0.00102 -0.00018 0.00339 0.00322 2.86637 R5 2.91660 -0.00036 -0.00081 0.00076 -0.00005 2.91655 R6 2.86280 0.00112 -0.00028 0.00395 0.00366 2.86646 R7 2.79926 -0.00059 0.00073 -0.00331 -0.00258 2.79668 R8 2.06338 0.00073 0.00007 0.00169 0.00176 2.06514 R9 2.87683 0.00055 -0.00027 0.00229 0.00201 2.87884 R10 2.69191 -0.00064 0.00021 -0.00191 -0.00169 2.69021 R11 2.05827 0.00054 0.00018 0.00094 0.00112 2.05939 R12 2.06063 0.00073 0.00021 0.00136 0.00157 2.06220 R13 2.87461 0.00072 0.00002 0.00210 0.00212 2.87673 R14 2.05773 0.00062 0.00016 0.00119 0.00135 2.05908 R15 2.06010 0.00060 0.00018 0.00111 0.00129 2.06139 R16 2.05684 0.00053 0.00020 0.00088 0.00108 2.05792 R17 2.05661 0.00058 0.00018 0.00104 0.00122 2.05783 R18 2.05514 0.00062 0.00025 0.00099 0.00123 2.05637 R19 2.05360 0.00056 0.00021 0.00092 0.00113 2.05472 R20 2.44974 0.00063 0.00118 -0.00191 -0.00073 2.44901 R21 2.69917 -0.00155 0.00166 -0.00759 -0.00593 2.69323 R22 1.81562 0.00164 0.00044 0.00168 0.00212 1.81774 A1 1.89159 -0.00012 0.00008 -0.00096 -0.00088 1.89070 A2 1.90680 -0.00009 0.00002 -0.00041 -0.00039 1.90641 A3 1.93895 0.00015 -0.00015 0.00116 0.00101 1.93996 A4 1.90286 -0.00006 0.00025 -0.00096 -0.00071 1.90215 A5 1.91672 0.00006 -0.00006 0.00038 0.00032 1.91704 A6 1.90654 0.00007 -0.00013 0.00074 0.00061 1.90714 A7 1.96528 -0.00039 0.00009 -0.00384 -0.00375 1.96153 A8 1.95230 0.00015 0.00061 -0.00032 0.00028 1.95258 A9 1.88005 0.00024 -0.00002 0.00294 0.00292 1.88297 A10 1.97619 0.00010 -0.00001 -0.00074 -0.00075 1.97544 A11 1.77267 -0.00010 -0.00059 0.00010 -0.00049 1.77219 A12 1.90556 0.00000 -0.00023 0.00243 0.00220 1.90775 A13 1.88640 -0.00005 0.00074 -0.00287 -0.00214 1.88426 A14 1.99847 0.00024 -0.00038 0.00123 0.00086 1.99933 A15 1.93398 -0.00098 -0.00118 -0.00418 -0.00536 1.92863 A16 1.91147 0.00001 0.00102 0.00098 0.00200 1.91346 A17 1.88884 0.00025 0.00037 0.00169 0.00205 1.89089 A18 1.84206 0.00054 -0.00056 0.00338 0.00282 1.84488 A19 1.89279 -0.00011 -0.00049 0.00004 -0.00045 1.89234 A20 1.89661 0.00001 0.00021 -0.00011 0.00010 1.89671 A21 1.96238 0.00005 -0.00019 0.00080 0.00061 1.96299 A22 1.86731 -0.00003 0.00012 -0.00099 -0.00086 1.86645 A23 1.92294 0.00006 0.00016 -0.00007 0.00009 1.92303 A24 1.91907 0.00001 0.00018 0.00024 0.00042 1.91949 A25 1.93777 0.00006 0.00012 0.00003 0.00015 1.93793 A26 1.93628 0.00011 0.00007 0.00055 0.00062 1.93691 A27 1.93469 0.00004 -0.00050 0.00129 0.00079 1.93547 A28 1.88899 -0.00007 0.00008 -0.00035 -0.00027 1.88872 A29 1.88225 -0.00009 0.00016 -0.00111 -0.00095 1.88130 A30 1.88175 -0.00007 0.00008 -0.00050 -0.00042 1.88133 A31 1.90155 0.00004 -0.00001 0.00018 0.00016 1.90171 A32 1.94730 -0.00001 -0.00026 0.00048 0.00022 1.94752 A33 1.91934 0.00029 -0.00011 0.00202 0.00191 1.92124 A34 1.89980 -0.00006 0.00005 -0.00076 -0.00071 1.89909 A35 1.90087 -0.00015 0.00017 -0.00105 -0.00088 1.89999 A36 1.89438 -0.00013 0.00018 -0.00093 -0.00075 1.89363 A37 1.97993 -0.00077 -0.00200 0.00205 0.00005 1.97998 A38 1.91796 -0.00137 -0.00255 0.00124 -0.00131 1.91665 A39 1.76002 -0.00056 -0.00284 0.00366 0.00082 1.76083 D1 0.88955 -0.00005 0.00006 0.00138 0.00144 0.89099 D2 3.13842 -0.00011 0.00065 -0.00318 -0.00253 3.13589 D3 -1.05060 0.00013 0.00073 0.00152 0.00225 -1.04835 D4 -1.20284 -0.00003 0.00010 0.00159 0.00168 -1.20116 D5 1.04602 -0.00009 0.00069 -0.00297 -0.00228 1.04374 D6 3.14018 0.00015 0.00076 0.00173 0.00250 -3.14050 D7 2.99426 -0.00003 -0.00010 0.00209 0.00199 2.99625 D8 -1.04006 -0.00009 0.00049 -0.00248 -0.00198 -1.04204 D9 1.05410 0.00015 0.00057 0.00223 0.00280 1.05690 D10 -1.01274 0.00010 0.00265 -0.00975 -0.00710 -1.01984 D11 3.13503 -0.00004 0.00103 -0.00970 -0.00867 3.12637 D12 1.05416 -0.00019 0.00287 -0.01186 -0.00898 1.04518 D13 3.03405 0.00014 0.00173 -0.00531 -0.00359 3.03046 D14 0.89864 0.00000 0.00011 -0.00526 -0.00515 0.89349 D15 -1.18224 -0.00015 0.00195 -0.00742 -0.00547 -1.18770 D16 0.99339 0.00016 0.00234 -0.00789 -0.00555 0.98783 D17 -1.14203 0.00001 0.00073 -0.00784 -0.00712 -1.14914 D18 3.06029 -0.00014 0.00256 -0.01000 -0.00743 3.05285 D19 -1.21743 0.00020 0.00190 -0.00365 -0.00175 -1.21917 D20 2.96777 0.00025 0.00201 -0.00311 -0.00110 2.96667 D21 0.86474 0.00022 0.00204 -0.00361 -0.00157 0.86317 D22 1.02568 -0.00012 0.00255 -0.00988 -0.00732 1.01836 D23 -1.07231 -0.00007 0.00266 -0.00934 -0.00668 -1.07898 D24 3.10785 -0.00010 0.00269 -0.00984 -0.00715 3.10070 D25 2.98660 -0.00019 0.00169 -0.00869 -0.00700 2.97961 D26 0.88862 -0.00014 0.00180 -0.00816 -0.00635 0.88226 D27 -1.21441 -0.00016 0.00183 -0.00865 -0.00683 -1.22124 D28 -1.11797 -0.00029 0.00041 -0.01518 -0.01477 -1.13274 D29 3.09693 0.00010 0.00059 -0.01210 -0.01150 3.08542 D30 1.00552 0.00004 0.00100 -0.01236 -0.01135 0.99417 D31 0.75830 0.00026 0.00218 0.00479 0.00697 0.76527 D32 -1.26568 0.00035 0.00218 0.00599 0.00817 -1.25751 D33 2.88902 0.00029 0.00192 0.00525 0.00717 2.89619 D34 -1.36343 0.00014 0.00071 0.00693 0.00764 -1.35579 D35 2.89577 0.00023 0.00071 0.00814 0.00885 2.90462 D36 0.76729 0.00017 0.00045 0.00739 0.00785 0.77513 D37 2.89006 -0.00044 0.00008 0.00269 0.00276 2.89282 D38 0.86608 -0.00035 0.00008 0.00389 0.00397 0.87005 D39 -1.26241 -0.00041 -0.00018 0.00315 0.00297 -1.25944 D40 -1.51682 0.00036 0.00204 0.00915 0.01119 -1.50563 D41 0.54860 -0.00011 0.00248 0.00427 0.00674 0.55534 D42 2.59365 0.00030 0.00355 0.00794 0.01151 2.60515 D43 1.02394 0.00006 0.00067 -0.00178 -0.00111 1.02283 D44 -1.07737 0.00003 0.00044 -0.00173 -0.00129 -1.07866 D45 3.11569 0.00002 0.00062 -0.00231 -0.00169 3.11400 D46 3.13748 0.00000 0.00003 -0.00124 -0.00121 3.13627 D47 1.03617 -0.00003 -0.00020 -0.00118 -0.00138 1.03479 D48 -1.05396 -0.00004 -0.00001 -0.00177 -0.00178 -1.05574 D49 -1.09174 0.00000 0.00040 -0.00235 -0.00195 -1.09369 D50 3.09014 -0.00003 0.00017 -0.00229 -0.00213 3.08801 D51 1.00001 -0.00004 0.00035 -0.00287 -0.00252 0.99748 D52 -1.97774 0.00039 -0.00338 0.07571 0.07233 -1.90541 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.099095 0.001800 NO RMS Displacement 0.015783 0.001200 NO Predicted change in Energy=-5.046805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.113761 1.674839 -1.417352 2 6 0 -1.380477 1.512029 -0.374476 3 1 0 -0.948684 2.315004 0.218327 4 1 0 -2.463546 1.540052 -0.272966 5 6 0 -0.865839 0.173434 0.119533 6 6 0 0.635036 -0.026069 -0.179753 7 1 0 0.776771 0.054391 -1.260355 8 6 0 1.208918 -1.347778 0.314765 9 1 0 0.504246 -2.142259 0.070095 10 1 0 1.282012 -1.311596 1.402980 11 6 0 2.573203 -1.651709 -0.288349 12 1 0 3.287916 -0.862610 -0.056449 13 1 0 2.508515 -1.745142 -1.373252 14 1 0 2.971290 -2.586743 0.103023 15 6 0 -1.221782 -0.066916 1.574324 16 1 0 -0.639847 0.610436 2.197518 17 1 0 -1.008352 -1.090790 1.874784 18 1 0 -2.279255 0.126963 1.736845 19 8 0 -1.477340 -0.884729 -0.715077 20 8 0 -2.763992 -0.966308 -0.583223 21 8 0 1.408405 0.989585 0.450313 22 8 0 1.482052 2.134901 -0.394683 23 1 0 2.403246 2.099188 -0.669258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088684 0.000000 3 H 1.764229 1.087487 0.000000 4 H 1.774742 1.088177 1.771081 0.000000 5 C 2.162798 1.516816 2.145447 2.138777 0.000000 6 C 2.735513 2.542824 2.854341 3.473131 1.543373 7 H 2.494917 2.750129 3.205318 3.698889 2.148588 8 C 4.187037 3.918994 4.252119 4.708713 2.580081 9 H 4.404620 4.135655 4.690434 4.741824 2.691099 10 H 4.755291 4.268613 4.419461 4.996989 2.909608 11 C 5.092570 5.064409 5.328716 5.962920 3.914655 12 H 5.259797 5.247280 5.302972 6.236905 4.284628 13 H 4.981877 5.170200 5.565081 6.060076 4.158799 14 H 6.095921 5.997150 6.277468 6.834416 4.726775 15 C 3.463452 2.513179 2.754424 2.745323 1.516865 16 H 3.798004 2.824280 2.630234 3.208326 2.135431 17 H 4.300927 3.460103 3.787722 3.694827 2.167828 18 H 3.701790 2.680277 2.977220 2.463761 2.148395 19 O 2.678948 2.422775 3.374761 2.654736 1.479938 20 O 3.224079 2.846022 3.834688 2.543298 2.322900 21 O 3.212330 2.954841 2.714115 3.977204 2.438791 22 O 2.827676 2.929581 2.513303 3.992042 3.102315 23 H 3.620643 3.840340 3.474165 4.914809 3.875259 6 7 8 9 10 6 C 0.000000 7 H 1.092823 0.000000 8 C 1.523418 2.152634 0.000000 9 H 2.134898 2.582565 1.089783 0.000000 10 H 2.139206 3.035547 1.091267 1.752571 0.000000 11 C 2.531993 2.661342 1.522299 2.156317 2.154866 12 H 2.784381 2.931916 2.166892 3.066323 2.520947 13 H 2.808838 2.500000 2.167084 2.501609 3.065899 14 H 3.477800 3.694631 2.164676 2.506981 2.483857 15 C 2.554649 3.470495 3.022482 3.090134 2.801352 16 H 2.771622 3.777947 3.285923 3.662269 2.831791 17 H 2.838217 3.785129 2.723231 2.578846 2.348855 18 H 3.491398 4.281094 4.045308 3.959205 3.855326 19 O 2.342221 2.502058 2.913927 2.474785 3.504627 20 O 3.549680 3.746644 4.090955 3.534270 4.520440 21 O 1.423600 2.049374 2.349773 3.281847 2.493789 22 O 2.330970 2.361213 3.564684 4.412054 3.892293 23 H 2.807651 2.678808 3.778399 4.705605 4.145454 11 12 13 14 15 11 C 0.000000 12 H 1.089619 0.000000 13 H 1.090838 1.766437 0.000000 14 H 1.089006 1.760204 1.761204 0.000000 15 C 4.514757 4.861062 5.041802 5.108435 0.000000 16 H 4.649788 4.762096 5.311434 5.258248 1.088956 17 H 4.221529 4.715893 4.831798 4.605927 1.088185 18 H 5.550804 5.931994 6.008346 6.132030 1.087313 19 O 4.144545 4.810608 4.130441 4.832851 2.444481 20 O 5.389098 6.075676 5.387955 5.999183 2.800415 21 O 2.979733 2.687005 3.466174 3.918334 3.049176 22 O 3.942122 3.515767 4.131096 4.975887 4.004460 23 H 3.774017 3.151258 3.909675 4.782995 4.781893 16 17 18 19 20 16 H 0.000000 17 H 1.770345 0.000000 18 H 1.770205 1.765543 0.000000 19 O 3.379368 2.640037 2.771012 0.000000 20 O 3.838051 3.023172 2.610157 1.295961 0.000000 21 O 2.718790 3.492533 3.999764 3.633003 4.722564 22 O 3.680483 4.664511 4.766828 4.240143 5.261362 23 H 4.437929 5.318563 5.621817 4.895387 6.008745 21 22 23 21 O 0.000000 22 O 1.425198 0.000000 23 H 1.863966 0.961908 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.120470 1.688957 -1.385540 2 6 0 -1.384168 1.511260 -0.344328 3 1 0 -0.951005 2.305929 0.258581 4 1 0 -2.466956 1.537382 -0.239369 5 6 0 -0.867620 0.166012 0.129188 6 6 0 0.632477 -0.028593 -0.177140 7 1 0 0.771120 0.067245 -1.256888 8 6 0 1.208263 -1.356939 0.296958 9 1 0 0.503205 -2.148168 0.043036 10 1 0 1.284426 -1.336164 1.385366 11 6 0 2.570950 -1.651709 -0.314262 12 1 0 3.286016 -0.865676 -0.073214 13 1 0 2.503226 -1.729773 -1.400193 14 1 0 2.970502 -2.592031 0.062682 15 6 0 -1.219349 -0.095097 1.581424 16 1 0 -0.635910 0.573594 2.212515 17 1 0 -1.004676 -1.123039 1.866727 18 1 0 -2.276431 0.096010 1.749667 19 8 0 -1.481078 -0.880467 -0.718615 20 8 0 -2.767320 -0.964451 -0.584293 21 8 0 1.407239 0.978351 0.465080 22 8 0 1.478053 2.135566 -0.363791 23 1 0 2.398480 2.104141 -0.641449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6698463 1.0110532 0.7691089 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 611.1852408331 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 611.1693838985 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.25D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001422 -0.000053 -0.003228 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.181420805 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012518 0.000004907 -0.000064378 2 6 -0.000206598 -0.000066767 -0.000036357 3 1 -0.000009741 0.000031089 0.000031857 4 1 -0.000245297 -0.000086403 0.000031323 5 6 -0.000287894 -0.000465855 0.000004540 6 6 -0.000056455 -0.000294075 -0.000111340 7 1 -0.000036912 -0.000136080 -0.000235528 8 6 0.000047587 0.000279658 0.000089177 9 1 -0.000189584 -0.000006465 -0.000116916 10 1 -0.000002836 -0.000015639 0.000140070 11 6 -0.000116518 0.000167559 -0.000035999 12 1 0.000121029 0.000114523 0.000064887 13 1 -0.000017001 -0.000035776 -0.000160659 14 1 0.000007039 -0.000126800 0.000083048 15 6 -0.000034316 0.000153200 -0.000113697 16 1 0.000110377 0.000101237 0.000032423 17 1 0.000027186 -0.000201220 -0.000030693 18 1 -0.000115880 0.000031094 0.000034703 19 8 0.001569291 0.000214859 -0.000121888 20 8 -0.001223314 0.000150125 0.000267168 21 8 0.000234322 0.000057296 0.000284662 22 8 -0.000267949 -0.000005011 0.000169393 23 1 0.000705982 0.000134545 -0.000205792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569291 RMS 0.000292804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232205 RMS 0.000240993 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.37D-05 DEPred=-5.05D-05 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 7.7950D-01 2.5773D-01 Trust test= 6.68D-01 RLast= 8.59D-02 DXMaxT set to 4.63D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.00300 0.00330 0.00354 0.00402 Eigenvalues --- 0.00416 0.00509 0.01362 0.03527 0.03778 Eigenvalues --- 0.04086 0.04793 0.04916 0.05490 0.05520 Eigenvalues --- 0.05581 0.05643 0.05802 0.05825 0.06199 Eigenvalues --- 0.06982 0.07963 0.08289 0.12177 0.15054 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16020 0.16104 0.16419 Eigenvalues --- 0.16939 0.18743 0.20196 0.21949 0.22781 Eigenvalues --- 0.26146 0.27073 0.29126 0.29492 0.29757 Eigenvalues --- 0.31093 0.33954 0.33994 0.34049 0.34096 Eigenvalues --- 0.34140 0.34177 0.34234 0.34280 0.34347 Eigenvalues --- 0.34363 0.34421 0.34453 0.35190 0.36722 Eigenvalues --- 0.42981 0.52372 0.61325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.20000035D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74335 0.25665 Iteration 1 RMS(Cart)= 0.00961853 RMS(Int)= 0.00002774 Iteration 2 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 0.00006 -0.00029 0.00063 0.00034 2.05765 R2 2.05505 0.00004 -0.00037 0.00073 0.00036 2.05542 R3 2.05636 0.00025 -0.00028 0.00098 0.00070 2.05706 R4 2.86637 0.00007 -0.00083 0.00155 0.00073 2.86710 R5 2.91655 0.00041 0.00001 0.00079 0.00080 2.91736 R6 2.86646 -0.00008 -0.00094 0.00140 0.00046 2.86692 R7 2.79668 -0.00049 0.00066 -0.00230 -0.00164 2.79504 R8 2.06514 0.00022 -0.00045 0.00125 0.00079 2.06593 R9 2.87884 -0.00037 -0.00052 -0.00007 -0.00059 2.87825 R10 2.69021 0.00061 0.00043 0.00019 0.00062 2.69084 R11 2.05939 0.00015 -0.00029 0.00081 0.00053 2.05992 R12 2.06220 0.00014 -0.00040 0.00100 0.00060 2.06280 R13 2.87673 -0.00001 -0.00054 0.00089 0.00035 2.87707 R14 2.05908 0.00018 -0.00035 0.00097 0.00062 2.05970 R15 2.06139 0.00016 -0.00033 0.00091 0.00058 2.06197 R16 2.05792 0.00014 -0.00028 0.00077 0.00049 2.05841 R17 2.05783 0.00014 -0.00031 0.00084 0.00052 2.05835 R18 2.05637 0.00019 -0.00032 0.00094 0.00063 2.05700 R19 2.05472 0.00012 -0.00029 0.00076 0.00047 2.05519 R20 2.44901 0.00123 0.00019 0.00104 0.00123 2.45024 R21 2.69323 0.00015 0.00152 -0.00250 -0.00098 2.69226 R22 1.81774 0.00073 -0.00054 0.00192 0.00138 1.81912 A1 1.89070 0.00000 0.00023 -0.00011 0.00012 1.89082 A2 1.90641 0.00003 0.00010 -0.00023 -0.00012 1.90628 A3 1.93996 0.00003 -0.00026 0.00062 0.00037 1.94033 A4 1.90215 0.00004 0.00018 -0.00018 0.00001 1.90216 A5 1.91704 0.00004 -0.00008 0.00040 0.00032 1.91736 A6 1.90714 -0.00015 -0.00016 -0.00052 -0.00068 1.90646 A7 1.96153 0.00051 0.00096 0.00126 0.00222 1.96375 A8 1.95258 -0.00016 -0.00007 -0.00025 -0.00032 1.95227 A9 1.88297 -0.00022 -0.00075 -0.00024 -0.00099 1.88198 A10 1.97544 -0.00024 0.00019 -0.00083 -0.00063 1.97481 A11 1.77219 -0.00007 0.00012 -0.00070 -0.00058 1.77161 A12 1.90775 0.00018 -0.00056 0.00075 0.00019 1.90794 A13 1.88426 0.00008 0.00055 0.00008 0.00062 1.88488 A14 1.99933 -0.00045 -0.00022 -0.00199 -0.00221 1.99712 A15 1.92863 0.00061 0.00137 -0.00014 0.00123 1.92986 A16 1.91346 0.00011 -0.00051 0.00027 -0.00024 1.91323 A17 1.89089 0.00001 -0.00052 0.00281 0.00229 1.89317 A18 1.84488 -0.00035 -0.00072 -0.00075 -0.00147 1.84340 A19 1.89234 -0.00010 0.00011 -0.00129 -0.00118 1.89116 A20 1.89671 0.00008 -0.00003 0.00050 0.00048 1.89718 A21 1.96299 -0.00010 -0.00016 -0.00020 -0.00036 1.96263 A22 1.86645 0.00000 0.00022 -0.00006 0.00016 1.86662 A23 1.92303 0.00012 -0.00002 0.00050 0.00048 1.92351 A24 1.91949 0.00001 -0.00011 0.00053 0.00042 1.91991 A25 1.93793 0.00001 -0.00004 0.00017 0.00013 1.93805 A26 1.93691 0.00001 -0.00016 0.00041 0.00025 1.93715 A27 1.93547 -0.00009 -0.00020 -0.00017 -0.00037 1.93510 A28 1.88872 0.00002 0.00007 0.00015 0.00022 1.88894 A29 1.88130 0.00002 0.00024 -0.00042 -0.00018 1.88112 A30 1.88133 0.00003 0.00011 -0.00015 -0.00004 1.88129 A31 1.90171 -0.00007 -0.00004 -0.00024 -0.00029 1.90142 A32 1.94752 -0.00011 -0.00006 -0.00046 -0.00052 1.94700 A33 1.92124 0.00005 -0.00049 0.00114 0.00065 1.92190 A34 1.89909 0.00008 0.00018 -0.00004 0.00014 1.89923 A35 1.89999 0.00002 0.00022 -0.00019 0.00003 1.90002 A36 1.89363 0.00003 0.00019 -0.00021 -0.00001 1.89361 A37 1.97998 -0.00065 -0.00001 -0.00209 -0.00211 1.97787 A38 1.91665 0.00071 0.00034 0.00098 0.00132 1.91797 A39 1.76083 0.00024 -0.00021 0.00106 0.00085 1.76168 D1 0.89099 0.00005 -0.00037 -0.00046 -0.00083 0.89016 D2 3.13589 0.00002 0.00065 -0.00074 -0.00009 3.13580 D3 -1.04835 0.00000 -0.00058 -0.00012 -0.00070 -1.04905 D4 -1.20116 0.00000 -0.00043 -0.00098 -0.00142 -1.20258 D5 1.04374 -0.00003 0.00059 -0.00127 -0.00068 1.04306 D6 -3.14050 -0.00005 -0.00064 -0.00064 -0.00129 3.14140 D7 2.99625 0.00001 -0.00051 -0.00069 -0.00120 2.99505 D8 -1.04204 -0.00002 0.00051 -0.00097 -0.00046 -1.04250 D9 1.05690 -0.00004 -0.00072 -0.00035 -0.00107 1.05583 D10 -1.01984 -0.00010 0.00182 0.00654 0.00836 -1.01148 D11 3.12637 0.00000 0.00222 0.00747 0.00969 3.13606 D12 1.04518 0.00031 0.00231 0.00990 0.01221 1.05739 D13 3.03046 -0.00012 0.00092 0.00650 0.00742 3.03788 D14 0.89349 -0.00002 0.00132 0.00743 0.00875 0.90224 D15 -1.18770 0.00029 0.00140 0.00987 0.01127 -1.17643 D16 0.98783 -0.00017 0.00143 0.00640 0.00782 0.99565 D17 -1.14914 -0.00007 0.00183 0.00733 0.00915 -1.13999 D18 3.05285 0.00023 0.00191 0.00976 0.01167 3.06452 D19 -1.21917 -0.00023 0.00045 -0.00506 -0.00462 -1.22379 D20 2.96667 -0.00022 0.00028 -0.00456 -0.00428 2.96240 D21 0.86317 -0.00021 0.00040 -0.00476 -0.00436 0.85881 D22 1.01836 0.00014 0.00188 -0.00424 -0.00236 1.01599 D23 -1.07898 0.00015 0.00171 -0.00374 -0.00203 -1.08101 D24 3.10070 0.00015 0.00184 -0.00394 -0.00211 3.09859 D25 2.97961 0.00002 0.00180 -0.00510 -0.00331 2.97630 D26 0.88226 0.00004 0.00163 -0.00460 -0.00297 0.87930 D27 -1.22124 0.00004 0.00175 -0.00480 -0.00305 -1.22429 D28 -1.13274 0.00026 0.00379 0.00064 0.00443 -1.12830 D29 3.08542 -0.00020 0.00295 -0.00034 0.00261 3.08803 D30 0.99417 0.00004 0.00291 0.00064 0.00355 0.99772 D31 0.76527 -0.00012 -0.00179 0.00667 0.00488 0.77015 D32 -1.25751 -0.00011 -0.00210 0.00717 0.00507 -1.25244 D33 2.89619 -0.00011 -0.00184 0.00628 0.00443 2.90063 D34 -1.35579 0.00001 -0.00196 0.00775 0.00579 -1.35000 D35 2.90462 0.00002 -0.00227 0.00825 0.00598 2.91059 D36 0.77513 0.00002 -0.00201 0.00736 0.00534 0.78048 D37 2.89282 0.00013 -0.00071 0.00473 0.00403 2.89685 D38 0.87005 0.00014 -0.00102 0.00523 0.00421 0.87426 D39 -1.25944 0.00014 -0.00076 0.00434 0.00358 -1.25586 D40 -1.50563 -0.00051 -0.00287 -0.00965 -0.01253 -1.51816 D41 0.55534 -0.00006 -0.00173 -0.00795 -0.00968 0.54566 D42 2.60515 -0.00010 -0.00295 -0.00665 -0.00961 2.59555 D43 1.02283 0.00007 0.00029 0.00060 0.00088 1.02371 D44 -1.07866 0.00003 0.00033 0.00003 0.00036 -1.07830 D45 3.11400 0.00005 0.00043 0.00006 0.00049 3.11449 D46 3.13627 -0.00004 0.00031 -0.00084 -0.00053 3.13574 D47 1.03479 -0.00008 0.00035 -0.00141 -0.00105 1.03374 D48 -1.05574 -0.00006 0.00046 -0.00138 -0.00092 -1.05666 D49 -1.09369 0.00003 0.00050 -0.00028 0.00022 -1.09347 D50 3.08801 0.00000 0.00055 -0.00085 -0.00031 3.08771 D51 0.99748 0.00001 0.00065 -0.00082 -0.00017 0.99731 D52 -1.90541 -0.00017 -0.01856 0.01175 -0.00682 -1.91223 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.039386 0.001800 NO RMS Displacement 0.009622 0.001200 NO Predicted change in Energy=-1.509475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.124817 1.667205 -1.423948 2 6 0 -1.388605 1.507775 -0.379620 3 1 0 -0.959813 2.315816 0.208812 4 1 0 -2.471983 1.530607 -0.276120 5 6 0 -0.866860 0.173520 0.119826 6 6 0 0.634342 -0.024306 -0.181124 7 1 0 0.775978 0.058969 -1.261951 8 6 0 1.205852 -1.348296 0.309059 9 1 0 0.501386 -2.140835 0.056386 10 1 0 1.273932 -1.318328 1.398106 11 6 0 2.572801 -1.648935 -0.290123 12 1 0 3.286981 -0.861221 -0.050457 13 1 0 2.512869 -1.736451 -1.376102 14 1 0 2.968976 -2.586454 0.097951 15 6 0 -1.219023 -0.061072 1.576727 16 1 0 -0.635118 0.618996 2.195591 17 1 0 -1.004291 -1.084096 1.880342 18 1 0 -2.276270 0.133153 1.741947 19 8 0 -1.476368 -0.889743 -0.708198 20 8 0 -2.763589 -0.969958 -0.574669 21 8 0 1.409601 0.986780 0.454687 22 8 0 1.498666 2.131518 -0.388734 23 1 0 2.424088 2.093528 -0.651076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088863 0.000000 3 H 1.764604 1.087679 0.000000 4 H 1.775113 1.088550 1.771544 0.000000 5 C 2.163534 1.517202 2.146157 2.138897 0.000000 6 C 2.738697 2.545385 2.858242 3.475059 1.543798 7 H 2.495133 2.750085 3.204602 3.699572 2.149732 8 C 4.186715 3.919519 4.257449 4.707121 2.578345 9 H 4.397396 4.132132 4.692555 4.736134 2.689304 10 H 4.757246 4.270395 4.428435 4.995131 2.905615 11 C 5.094578 5.066119 5.333624 5.963181 3.914162 12 H 5.267198 5.251818 5.309994 6.239986 4.284166 13 H 4.981960 5.171023 5.567076 6.060724 4.160331 14 H 6.096633 5.998275 6.283305 6.833312 4.725629 15 C 3.464083 2.513430 2.754628 2.745249 1.517107 16 H 3.799949 2.826550 2.632854 3.211614 2.135639 17 H 4.301456 3.460191 3.788851 3.693389 2.167926 18 H 3.701628 2.679287 2.974488 2.462473 2.149265 19 O 2.678408 2.421519 3.373921 2.652552 1.479071 20 O 3.218925 2.840385 3.829329 2.535151 2.321087 21 O 3.227309 2.966052 2.727804 3.987044 2.440451 22 O 2.858307 2.953892 2.536759 4.017441 3.112572 23 H 3.657022 3.866966 3.498515 4.942569 3.887295 6 7 8 9 10 6 C 0.000000 7 H 1.093244 0.000000 8 C 1.523106 2.152500 0.000000 9 H 2.133959 2.579254 1.090061 0.000000 10 H 2.139518 3.036578 1.091585 1.753157 0.000000 11 C 2.531585 2.662697 1.522482 2.157033 2.155569 12 H 2.784600 2.935916 2.167393 3.067306 2.521835 13 H 2.808607 2.500670 2.167654 2.502321 3.066924 14 H 3.477500 3.695516 2.164766 2.507849 2.484295 15 C 2.554673 3.471675 3.023895 3.097847 2.797752 16 H 2.770224 3.776165 3.289135 3.672125 2.834374 17 H 2.838647 3.788134 2.724603 2.590478 2.340451 18 H 3.492084 4.283120 4.046359 3.965792 3.850838 19 O 2.341343 2.505945 2.905062 2.461977 3.490609 20 O 3.548954 3.749611 4.084186 3.525513 4.507192 21 O 1.423930 2.051623 2.348468 3.281078 2.494387 22 O 2.331895 2.362254 3.561146 4.409728 3.891624 23 H 2.812342 2.688655 3.775197 4.703947 4.142797 11 12 13 14 15 11 C 0.000000 12 H 1.089948 0.000000 13 H 1.091147 1.767091 0.000000 14 H 1.089265 1.760563 1.761639 0.000000 15 C 4.514904 4.857163 5.045107 5.109175 0.000000 16 H 4.648981 4.755905 5.311774 5.259705 1.089233 17 H 4.222031 4.710910 4.837397 4.606609 1.088518 18 H 5.551452 5.928849 6.012777 6.132828 1.087562 19 O 4.140885 4.808631 4.132435 4.825950 2.444137 20 O 5.386931 6.074210 5.391735 5.993979 2.800048 21 O 2.975696 2.682318 3.461932 3.914960 3.044114 22 O 3.931324 3.502711 4.118821 4.965675 4.007033 23 H 3.762769 3.136218 3.899010 4.770762 4.783060 16 17 18 19 20 16 H 0.000000 17 H 1.770929 0.000000 18 H 1.770654 1.766006 0.000000 19 O 3.378755 2.638403 2.772971 0.000000 20 O 3.837904 3.022456 2.611713 1.296612 0.000000 21 O 2.710515 3.485383 3.996418 3.633519 4.722702 22 O 3.676887 4.664083 4.773196 4.252165 5.274519 23 H 4.431309 5.315934 5.626988 4.910879 6.025179 21 22 23 21 O 0.000000 22 O 1.424681 0.000000 23 H 1.864614 0.962638 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.125552 1.682810 -1.398850 2 6 0 -1.387835 1.511926 -0.355955 3 1 0 -0.955475 2.311710 0.241085 4 1 0 -2.470939 1.536802 -0.250093 5 6 0 -0.869187 0.170337 0.126790 6 6 0 0.630833 -0.028459 -0.179371 7 1 0 0.770664 0.067071 -1.259419 8 6 0 1.199258 -1.359825 0.294135 9 1 0 0.491914 -2.147220 0.033547 10 1 0 1.269502 -1.342848 1.383325 11 6 0 2.564147 -1.657522 -0.311182 12 1 0 3.281167 -0.874828 -0.063676 13 1 0 2.501883 -1.732103 -1.397995 14 1 0 2.958217 -2.600719 0.065097 15 6 0 -1.219285 -0.080280 1.581518 16 1 0 -0.632144 0.590716 2.207186 17 1 0 -1.007078 -1.107439 1.872693 18 1 0 -2.275622 0.115172 1.751055 19 8 0 -1.483490 -0.881294 -0.712469 20 8 0 -2.770692 -0.959198 -0.577395 21 8 0 1.410363 0.972756 0.466755 22 8 0 1.501292 2.127043 -0.363348 23 1 0 2.426094 2.089351 -0.627911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6737509 1.0091565 0.7684453 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 611.0784107870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 611.0625560384 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001383 0.000160 0.001868 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.181430847 A.U. after 16 cycles NFock= 16 Conv=0.14D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025367 -0.000047295 -0.000004202 2 6 0.000095752 -0.000005679 0.000069155 3 1 0.000036281 -0.000031139 0.000014019 4 1 0.000048040 -0.000019989 -0.000004438 5 6 -0.000106068 -0.000116006 -0.000011920 6 6 0.000045952 -0.000227825 0.000056665 7 1 0.000037120 0.000075617 0.000134358 8 6 0.000000128 -0.000113451 0.000042741 9 1 0.000064570 0.000013271 -0.000000224 10 1 0.000055006 -0.000006479 -0.000108678 11 6 -0.000038558 0.000075009 0.000005509 12 1 -0.000036789 -0.000035491 0.000006371 13 1 -0.000014804 -0.000002279 0.000039846 14 1 -0.000032236 0.000012366 0.000000724 15 6 0.000028216 0.000107930 0.000016137 16 1 0.000000488 -0.000034803 -0.000058026 17 1 -0.000024906 0.000018575 -0.000055693 18 1 0.000049130 -0.000005273 -0.000040630 19 8 0.000623880 0.000164463 -0.000056318 20 8 -0.000784326 -0.000073712 0.000042701 21 8 -0.000010275 -0.000085709 0.000144408 22 8 -0.000027431 0.000288904 -0.000241378 23 1 -0.000034538 0.000048995 0.000008874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784326 RMS 0.000143346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787652 RMS 0.000115152 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.00D-05 DEPred=-1.51D-05 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 7.7950D-01 1.2198D-01 Trust test= 6.65D-01 RLast= 4.07D-02 DXMaxT set to 4.63D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00259 0.00304 0.00331 0.00354 0.00389 Eigenvalues --- 0.00416 0.00548 0.01439 0.03515 0.03738 Eigenvalues --- 0.04142 0.04820 0.05243 0.05478 0.05523 Eigenvalues --- 0.05587 0.05644 0.05808 0.05820 0.06307 Eigenvalues --- 0.07025 0.07937 0.08364 0.12132 0.14765 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16097 0.16187 0.16358 Eigenvalues --- 0.17039 0.18998 0.20860 0.21962 0.25225 Eigenvalues --- 0.26884 0.27665 0.29320 0.29699 0.30082 Eigenvalues --- 0.31426 0.33015 0.33995 0.34022 0.34121 Eigenvalues --- 0.34153 0.34163 0.34235 0.34298 0.34338 Eigenvalues --- 0.34369 0.34423 0.34635 0.35900 0.36991 Eigenvalues --- 0.42945 0.50891 0.59849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.73700352D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69816 0.23488 0.06696 Iteration 1 RMS(Cart)= 0.00529234 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05765 0.00000 -0.00018 0.00026 0.00008 2.05774 R2 2.05542 0.00000 -0.00021 0.00028 0.00007 2.05549 R3 2.05706 -0.00005 -0.00028 0.00035 0.00006 2.05712 R4 2.86710 -0.00019 -0.00044 0.00012 -0.00031 2.86678 R5 2.91736 -0.00001 -0.00024 0.00039 0.00015 2.91750 R6 2.86692 -0.00016 -0.00038 0.00006 -0.00032 2.86659 R7 2.79504 0.00001 0.00067 -0.00078 -0.00011 2.79493 R8 2.06593 -0.00012 -0.00036 0.00026 -0.00010 2.06583 R9 2.87825 0.00004 0.00004 -0.00008 -0.00004 2.87822 R10 2.69084 0.00010 -0.00008 0.00050 0.00042 2.69126 R11 2.05992 -0.00005 -0.00023 0.00025 0.00002 2.05994 R12 2.06280 -0.00011 -0.00029 0.00020 -0.00008 2.06271 R13 2.87707 -0.00014 -0.00025 0.00000 -0.00025 2.87683 R14 2.05970 -0.00005 -0.00028 0.00032 0.00004 2.05974 R15 2.06197 -0.00004 -0.00026 0.00031 0.00005 2.06202 R16 2.05841 -0.00002 -0.00022 0.00029 0.00007 2.05849 R17 2.05835 -0.00005 -0.00024 0.00025 0.00001 2.05836 R18 2.05700 -0.00004 -0.00027 0.00034 0.00007 2.05707 R19 2.05519 -0.00006 -0.00022 0.00022 0.00000 2.05520 R20 2.45024 0.00079 -0.00032 0.00161 0.00129 2.45153 R21 2.69226 0.00041 0.00069 0.00025 0.00094 2.69320 R22 1.81912 -0.00004 -0.00056 0.00083 0.00027 1.81939 A1 1.89082 0.00005 0.00002 0.00014 0.00017 1.89099 A2 1.90628 0.00003 0.00006 0.00005 0.00012 1.90640 A3 1.94033 -0.00007 -0.00018 -0.00010 -0.00027 1.94005 A4 1.90216 0.00004 0.00005 0.00022 0.00027 1.90243 A5 1.91736 -0.00005 -0.00012 -0.00003 -0.00015 1.91720 A6 1.90646 0.00000 0.00016 -0.00028 -0.00012 1.90634 A7 1.96375 -0.00022 -0.00042 -0.00041 -0.00083 1.96292 A8 1.95227 0.00008 0.00008 -0.00033 -0.00025 1.95202 A9 1.88198 -0.00001 0.00010 -0.00036 -0.00026 1.88173 A10 1.97481 0.00004 0.00024 -0.00030 -0.00006 1.97475 A11 1.77161 0.00015 0.00021 0.00091 0.00112 1.77273 A12 1.90794 -0.00004 -0.00020 0.00064 0.00044 1.90838 A13 1.88488 -0.00002 -0.00004 -0.00011 -0.00015 1.88473 A14 1.99712 0.00021 0.00061 0.00004 0.00065 1.99777 A15 1.92986 -0.00029 -0.00001 -0.00071 -0.00073 1.92913 A16 1.91323 -0.00006 -0.00006 0.00033 0.00027 1.91349 A17 1.89317 -0.00004 -0.00083 0.00008 -0.00075 1.89242 A18 1.84340 0.00019 0.00026 0.00039 0.00065 1.84405 A19 1.89116 0.00004 0.00039 -0.00041 -0.00003 1.89114 A20 1.89718 0.00004 -0.00015 0.00046 0.00031 1.89750 A21 1.96263 -0.00005 0.00007 -0.00035 -0.00029 1.96235 A22 1.86662 0.00001 0.00001 0.00025 0.00026 1.86688 A23 1.92351 -0.00001 -0.00015 0.00011 -0.00004 1.92347 A24 1.91991 -0.00002 -0.00016 -0.00003 -0.00019 1.91972 A25 1.93805 0.00000 -0.00005 0.00009 0.00004 1.93810 A26 1.93715 -0.00001 -0.00012 0.00012 0.00000 1.93715 A27 1.93510 -0.00003 0.00006 -0.00036 -0.00030 1.93480 A28 1.88894 0.00002 -0.00005 0.00024 0.00019 1.88913 A29 1.88112 0.00002 0.00012 -0.00007 0.00005 1.88117 A30 1.88129 0.00002 0.00004 -0.00001 0.00003 1.88132 A31 1.90142 -0.00003 0.00008 -0.00021 -0.00013 1.90129 A32 1.94700 -0.00005 0.00014 -0.00048 -0.00033 1.94667 A33 1.92190 -0.00003 -0.00032 0.00026 -0.00006 1.92183 A34 1.89923 0.00004 0.00001 0.00023 0.00023 1.89946 A35 1.90002 0.00004 0.00005 0.00021 0.00026 1.90028 A36 1.89361 0.00003 0.00005 0.00001 0.00006 1.89367 A37 1.97787 0.00011 0.00063 -0.00089 -0.00025 1.97762 A38 1.91797 -0.00012 -0.00031 0.00014 -0.00017 1.91780 A39 1.76168 0.00007 -0.00031 0.00057 0.00026 1.76193 D1 0.89016 0.00004 0.00015 0.00063 0.00078 0.89095 D2 3.13580 -0.00002 0.00020 -0.00040 -0.00021 3.13559 D3 -1.04905 -0.00003 0.00006 -0.00005 0.00001 -1.04904 D4 -1.20258 0.00005 0.00031 0.00053 0.00085 -1.20173 D5 1.04306 0.00000 0.00036 -0.00050 -0.00014 1.04292 D6 3.14140 -0.00001 0.00022 -0.00014 0.00008 3.14147 D7 2.99505 0.00004 0.00023 0.00045 0.00068 2.99573 D8 -1.04250 -0.00002 0.00027 -0.00058 -0.00031 -1.04281 D9 1.05583 -0.00003 0.00014 -0.00022 -0.00009 1.05574 D10 -1.01148 0.00005 -0.00205 -0.00456 -0.00661 -1.01809 D11 3.13606 0.00001 -0.00234 -0.00493 -0.00727 3.12879 D12 1.05739 -0.00017 -0.00308 -0.00494 -0.00803 1.04936 D13 3.03788 0.00009 -0.00200 -0.00350 -0.00550 3.03239 D14 0.90224 0.00004 -0.00230 -0.00386 -0.00616 0.89608 D15 -1.17643 -0.00013 -0.00304 -0.00388 -0.00691 -1.18335 D16 0.99565 0.00003 -0.00199 -0.00464 -0.00663 0.98902 D17 -1.13999 -0.00002 -0.00229 -0.00501 -0.00730 -1.14729 D18 3.06452 -0.00019 -0.00302 -0.00503 -0.00805 3.05647 D19 -1.22379 0.00005 0.00151 -0.00320 -0.00169 -1.22548 D20 2.96240 0.00005 0.00136 -0.00305 -0.00168 2.96071 D21 0.85881 0.00006 0.00142 -0.00292 -0.00150 0.85731 D22 1.01599 -0.00014 0.00120 -0.00430 -0.00310 1.01290 D23 -1.08101 -0.00014 0.00106 -0.00415 -0.00309 -1.08410 D24 3.09859 -0.00013 0.00111 -0.00402 -0.00290 3.09569 D25 2.97630 0.00005 0.00147 -0.00297 -0.00150 2.97480 D26 0.87930 0.00004 0.00132 -0.00282 -0.00149 0.87780 D27 -1.22429 0.00006 0.00138 -0.00269 -0.00131 -1.22560 D28 -1.12830 -0.00007 -0.00035 0.00311 0.00276 -1.12555 D29 3.08803 0.00011 -0.00002 0.00328 0.00326 3.09130 D30 0.99772 -0.00001 -0.00031 0.00287 0.00256 1.00028 D31 0.77015 0.00008 -0.00194 0.00252 0.00058 0.77073 D32 -1.25244 0.00003 -0.00208 0.00220 0.00012 -1.25232 D33 2.90063 0.00006 -0.00182 0.00215 0.00033 2.90095 D34 -1.35000 0.00001 -0.00226 0.00239 0.00013 -1.34987 D35 2.91059 -0.00004 -0.00240 0.00206 -0.00033 2.91026 D36 0.78048 -0.00001 -0.00214 0.00201 -0.00013 0.78035 D37 2.89685 -0.00002 -0.00140 0.00192 0.00052 2.89737 D38 0.87426 -0.00007 -0.00154 0.00160 0.00006 0.87432 D39 -1.25586 -0.00004 -0.00128 0.00155 0.00027 -1.25559 D40 -1.51816 0.00023 0.00303 0.00004 0.00307 -1.51508 D41 0.54566 0.00001 0.00247 -0.00046 0.00201 0.54767 D42 2.59555 0.00002 0.00213 0.00016 0.00229 2.59784 D43 1.02371 0.00001 -0.00019 0.00098 0.00079 1.02449 D44 -1.07830 -0.00001 -0.00002 0.00053 0.00051 -1.07778 D45 3.11449 0.00000 -0.00003 0.00071 0.00068 3.11517 D46 3.13574 0.00001 0.00024 0.00029 0.00053 3.13627 D47 1.03374 0.00000 0.00041 -0.00015 0.00026 1.03400 D48 -1.05666 0.00001 0.00040 0.00003 0.00042 -1.05624 D49 -1.09347 0.00000 0.00006 0.00065 0.00071 -1.09276 D50 3.08771 -0.00001 0.00023 0.00020 0.00044 3.08815 D51 0.99731 0.00000 0.00022 0.00038 0.00060 0.99791 D52 -1.91223 -0.00005 -0.00279 -0.00709 -0.00988 -1.92210 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.018347 0.001800 NO RMS Displacement 0.005295 0.001200 NO Predicted change in Energy=-3.675640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.121999 1.670607 -1.420204 2 6 0 -1.386035 1.509007 -0.376226 3 1 0 -0.955212 2.314349 0.214489 4 1 0 -2.469377 1.533724 -0.272446 5 6 0 -0.867114 0.172345 0.119209 6 6 0 0.633962 -0.026256 -0.182255 7 1 0 0.774618 0.053715 -1.263407 8 6 0 1.207076 -1.348001 0.312038 9 1 0 0.503226 -2.142075 0.062447 10 1 0 1.276343 -1.314435 1.400862 11 6 0 2.573676 -1.649068 -0.287392 12 1 0 3.287444 -0.860147 -0.050393 13 1 0 2.512900 -1.739770 -1.373091 14 1 0 2.970725 -2.585252 0.103112 15 6 0 -1.219328 -0.065178 1.575445 16 1 0 -0.632343 0.610805 2.195876 17 1 0 -1.008307 -1.090042 1.875564 18 1 0 -2.275761 0.132525 1.741748 19 8 0 -1.479261 -0.886909 -0.711897 20 8 0 -2.767684 -0.962191 -0.580474 21 8 0 1.408672 0.988538 0.448797 22 8 0 1.492678 2.131457 -0.398443 23 1 0 2.419836 2.100425 -0.656046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088907 0.000000 3 H 1.764778 1.087717 0.000000 4 H 1.775250 1.088582 1.771773 0.000000 5 C 2.163226 1.517036 2.145932 2.138689 0.000000 6 C 2.737748 2.544611 2.856802 3.474534 1.543876 7 H 2.497215 2.751979 3.207329 3.700802 2.149648 8 C 4.187750 3.919238 4.254153 4.707682 2.578934 9 H 4.401836 4.134265 4.691469 4.739201 2.690278 10 H 4.756147 4.268269 4.422148 4.994235 2.906468 11 C 5.095244 5.065633 5.330442 5.963453 3.914320 12 H 5.265386 5.249806 5.305443 6.238663 4.284292 13 H 4.984514 5.172039 5.566336 6.062200 4.160245 14 H 6.097804 5.997839 6.279449 6.833865 4.725845 15 C 3.463573 2.512940 2.753926 2.744779 1.516936 16 H 3.799865 2.826752 2.632907 3.212333 2.135395 17 H 4.300720 3.459522 3.788386 3.692265 2.167565 18 H 3.700648 2.678082 2.972663 2.461264 2.149070 19 O 2.677728 2.421112 3.373555 2.651964 1.479013 20 O 3.216373 2.838572 3.827890 2.532481 2.321399 21 O 3.219111 2.960057 2.720409 3.982045 2.440082 22 O 2.844804 2.945322 2.530079 4.008870 3.110418 23 H 3.648736 3.861700 3.492069 4.936872 3.888773 6 7 8 9 10 6 C 0.000000 7 H 1.093192 0.000000 8 C 1.523087 2.152639 0.000000 9 H 2.133931 2.579348 1.090071 0.000000 10 H 2.139700 3.036757 1.091541 1.753298 0.000000 11 C 2.531217 2.662458 1.522351 2.156898 2.155285 12 H 2.784552 2.936127 2.167323 3.067237 2.521318 13 H 2.807958 2.500049 2.167561 2.502281 3.066724 14 H 3.477119 3.695187 2.164463 2.507311 2.483961 15 C 2.554547 3.471173 3.021468 3.093519 2.796336 16 H 2.768553 3.775782 3.281650 3.663248 2.825187 17 H 2.839597 3.786838 2.723799 2.584357 2.344210 18 H 3.491917 4.282753 4.045513 3.964420 3.850628 19 O 2.342425 2.503778 2.911606 2.470891 3.498554 20 O 3.550457 3.747848 4.091960 3.536145 4.517070 21 O 1.424152 2.051235 2.349204 3.281744 2.495521 22 O 2.332349 2.362369 3.562721 4.410727 3.893388 23 H 2.817196 2.695302 3.781484 4.710460 4.147254 11 12 13 14 15 11 C 0.000000 12 H 1.089968 0.000000 13 H 1.091174 1.767253 0.000000 14 H 1.089304 1.760643 1.761709 0.000000 15 C 4.512843 4.856575 5.042584 5.106377 0.000000 16 H 4.642435 4.751227 5.306155 5.251337 1.089238 17 H 4.221551 4.713347 4.834750 4.605425 1.088553 18 H 5.550542 5.928441 6.011571 6.131643 1.087563 19 O 4.145767 4.812461 4.135444 4.832285 2.444328 20 O 5.393312 6.079142 5.396058 6.002578 2.801790 21 O 2.975933 2.682651 3.461540 3.915544 3.047300 22 O 3.933606 3.505998 4.120338 4.968252 4.009540 23 H 3.770712 3.143970 3.907673 4.778637 4.786742 16 17 18 19 20 16 H 0.000000 17 H 1.771109 0.000000 18 H 1.770820 1.766073 0.000000 19 O 3.378692 2.637805 2.773811 0.000000 20 O 3.839546 3.023884 2.614021 1.297295 0.000000 21 O 2.713063 3.492556 3.997439 3.633823 4.722996 22 O 3.682198 4.669484 4.772554 4.247494 5.268251 23 H 4.434887 5.323560 5.627670 4.912254 6.024590 21 22 23 21 O 0.000000 22 O 1.425179 0.000000 23 H 1.865321 0.962779 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.125523 1.687922 -1.387214 2 6 0 -1.387293 1.510913 -0.345167 3 1 0 -0.954167 2.306793 0.256585 4 1 0 -2.470360 1.535262 -0.238467 5 6 0 -0.868737 0.166370 0.128862 6 6 0 0.631401 -0.029329 -0.179104 7 1 0 0.769610 0.066756 -1.259259 8 6 0 1.204164 -1.359000 0.293880 9 1 0 0.498824 -2.148447 0.034027 10 1 0 1.276024 -1.341908 1.382919 11 6 0 2.569009 -1.652517 -0.313242 12 1 0 3.284231 -0.868044 -0.066081 13 1 0 2.505583 -1.726795 -1.400037 14 1 0 2.965905 -2.594914 0.062185 15 6 0 -1.217804 -0.092662 1.582186 16 1 0 -0.628594 0.573253 2.211334 17 1 0 -1.007249 -1.122161 1.866344 18 1 0 -2.273617 0.103682 1.753942 19 8 0 -1.484040 -0.879573 -0.716646 20 8 0 -2.772236 -0.955401 -0.583327 21 8 0 1.408746 0.974992 0.465321 22 8 0 1.492068 2.130443 -0.364814 23 1 0 2.418583 2.102269 -0.625045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6736249 1.0087783 0.7684920 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 611.0551765477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 611.0393232450 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001472 -0.000229 -0.000811 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.181433833 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007855 -0.000016008 0.000043403 2 6 0.000001588 0.000095859 0.000011544 3 1 -0.000009991 -0.000043816 -0.000033175 4 1 0.000083374 -0.000009730 -0.000008231 5 6 -0.000111792 -0.000011008 -0.000089552 6 6 -0.000024864 -0.000023543 -0.000038755 7 1 0.000015297 0.000022022 0.000092789 8 6 0.000023576 0.000050516 -0.000006082 9 1 0.000011454 0.000020075 -0.000005737 10 1 0.000003900 -0.000008252 -0.000077936 11 6 0.000035371 -0.000018473 -0.000004482 12 1 -0.000058592 -0.000048943 -0.000014865 13 1 0.000001319 0.000009657 0.000063578 14 1 -0.000015014 0.000028772 -0.000020416 15 6 -0.000013825 -0.000019714 0.000024541 16 1 -0.000019845 -0.000031380 -0.000034338 17 1 -0.000026784 0.000047931 -0.000017911 18 1 0.000051057 -0.000002126 -0.000010564 19 8 0.000198799 0.000049897 0.000084832 20 8 -0.000133983 -0.000060393 0.000021316 21 8 0.000064975 -0.000077430 0.000100217 22 8 0.000111628 0.000108322 -0.000165995 23 1 -0.000179794 -0.000062236 0.000085820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198799 RMS 0.000063036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194552 RMS 0.000043016 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.99D-06 DEPred=-3.68D-06 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 7.7950D-01 7.5663D-02 Trust test= 8.12D-01 RLast= 2.52D-02 DXMaxT set to 4.63D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00308 0.00330 0.00362 0.00410 Eigenvalues --- 0.00415 0.00592 0.01441 0.03480 0.03752 Eigenvalues --- 0.04193 0.04815 0.05165 0.05488 0.05526 Eigenvalues --- 0.05587 0.05648 0.05807 0.05825 0.06437 Eigenvalues --- 0.07232 0.08107 0.08384 0.12080 0.15498 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16027 0.16275 0.16554 Eigenvalues --- 0.17286 0.18825 0.20998 0.22057 0.25017 Eigenvalues --- 0.26855 0.27648 0.29285 0.29665 0.30083 Eigenvalues --- 0.30790 0.32866 0.33994 0.34020 0.34130 Eigenvalues --- 0.34153 0.34203 0.34229 0.34308 0.34336 Eigenvalues --- 0.34390 0.34453 0.34646 0.36168 0.36890 Eigenvalues --- 0.43152 0.51693 0.54839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.43735598D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76053 0.14765 0.07180 0.02001 Iteration 1 RMS(Cart)= 0.00302245 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 -0.00005 -0.00007 0.00000 -0.00007 2.05767 R2 2.05549 -0.00005 -0.00008 -0.00001 -0.00009 2.05540 R3 2.05712 -0.00008 -0.00010 -0.00004 -0.00014 2.05698 R4 2.86678 -0.00001 -0.00006 -0.00002 -0.00008 2.86670 R5 2.91750 -0.00001 -0.00011 0.00016 0.00006 2.91756 R6 2.86659 -0.00003 -0.00004 -0.00013 -0.00016 2.86643 R7 2.79493 -0.00008 0.00023 -0.00052 -0.00029 2.79464 R8 2.06583 -0.00009 -0.00008 -0.00011 -0.00020 2.06564 R9 2.87822 -0.00005 0.00002 -0.00019 -0.00017 2.87805 R10 2.69126 -0.00002 -0.00012 0.00024 0.00012 2.69138 R11 2.05994 -0.00002 -0.00008 0.00005 -0.00003 2.05991 R12 2.06271 -0.00008 -0.00007 -0.00012 -0.00018 2.06253 R13 2.87683 -0.00004 -0.00001 -0.00014 -0.00016 2.87667 R14 2.05974 -0.00008 -0.00009 -0.00005 -0.00014 2.05960 R15 2.06202 -0.00006 -0.00009 -0.00002 -0.00011 2.06191 R16 2.05849 -0.00004 -0.00008 0.00003 -0.00005 2.05844 R17 2.05836 -0.00005 -0.00007 -0.00002 -0.00009 2.05827 R18 2.05707 -0.00005 -0.00010 0.00001 -0.00008 2.05698 R19 2.05520 -0.00005 -0.00007 -0.00004 -0.00010 2.05509 R20 2.45153 0.00014 -0.00041 0.00098 0.00058 2.45211 R21 2.69320 0.00008 -0.00002 0.00040 0.00039 2.69359 R22 1.81939 -0.00019 -0.00023 0.00007 -0.00016 1.81923 A1 1.89099 0.00001 -0.00003 0.00010 0.00006 1.89105 A2 1.90640 0.00001 -0.00001 0.00006 0.00005 1.90646 A3 1.94005 -0.00001 0.00001 -0.00016 -0.00014 1.93991 A4 1.90243 0.00001 -0.00005 0.00021 0.00016 1.90259 A5 1.91720 0.00000 0.00000 -0.00005 -0.00005 1.91716 A6 1.90634 -0.00001 0.00008 -0.00016 -0.00008 1.90626 A7 1.96292 -0.00005 0.00007 -0.00044 -0.00037 1.96255 A8 1.95202 0.00000 0.00008 -0.00011 -0.00003 1.95199 A9 1.88173 0.00007 0.00009 0.00039 0.00049 1.88221 A10 1.97475 0.00004 0.00009 -0.00011 -0.00003 1.97473 A11 1.77273 -0.00003 -0.00020 0.00028 0.00008 1.77280 A12 1.90838 -0.00004 -0.00017 0.00007 -0.00009 1.90829 A13 1.88473 0.00001 0.00002 -0.00010 -0.00008 1.88465 A14 1.99777 0.00001 0.00003 0.00022 0.00025 1.99802 A15 1.92913 0.00000 0.00017 -0.00018 -0.00001 1.92911 A16 1.91349 -0.00002 -0.00008 -0.00008 -0.00016 1.91333 A17 1.89242 -0.00002 -0.00007 -0.00034 -0.00041 1.89201 A18 1.84405 0.00002 -0.00008 0.00045 0.00038 1.84443 A19 1.89114 -0.00002 0.00012 -0.00033 -0.00020 1.89094 A20 1.89750 0.00000 -0.00012 0.00033 0.00021 1.89770 A21 1.96235 0.00005 0.00009 -0.00002 0.00007 1.96242 A22 1.86688 0.00001 -0.00006 0.00016 0.00010 1.86698 A23 1.92347 -0.00001 -0.00004 -0.00008 -0.00011 1.92336 A24 1.91972 -0.00002 0.00000 -0.00006 -0.00006 1.91966 A25 1.93810 -0.00001 -0.00003 -0.00003 -0.00006 1.93804 A26 1.93715 0.00000 -0.00004 0.00001 -0.00003 1.93713 A27 1.93480 0.00001 0.00009 -0.00012 -0.00003 1.93476 A28 1.88913 0.00000 -0.00006 0.00011 0.00005 1.88918 A29 1.88117 0.00001 0.00002 0.00004 0.00007 1.88124 A30 1.88132 0.00000 0.00001 0.00000 0.00001 1.88132 A31 1.90129 -0.00001 0.00006 -0.00015 -0.00009 1.90120 A32 1.94667 0.00001 0.00012 -0.00020 -0.00008 1.94659 A33 1.92183 -0.00001 -0.00008 0.00005 -0.00003 1.92180 A34 1.89946 0.00001 -0.00005 0.00018 0.00013 1.89959 A35 1.90028 0.00001 -0.00005 0.00014 0.00009 1.90037 A36 1.89367 0.00000 0.00000 -0.00001 -0.00001 1.89367 A37 1.97762 0.00009 0.00025 -0.00011 0.00014 1.97776 A38 1.91780 -0.00015 -0.00006 -0.00035 -0.00041 1.91739 A39 1.76193 -0.00014 -0.00016 -0.00034 -0.00049 1.76144 D1 0.89095 -0.00001 -0.00014 0.00072 0.00058 0.89153 D2 3.13559 0.00001 0.00011 0.00011 0.00021 3.13580 D3 -1.04904 0.00000 0.00002 0.00039 0.00040 -1.04864 D4 -1.20173 0.00000 -0.00011 0.00073 0.00062 -1.20111 D5 1.04292 0.00001 0.00014 0.00011 0.00026 1.04317 D6 3.14147 0.00001 0.00005 0.00040 0.00044 -3.14127 D7 2.99573 -0.00001 -0.00009 0.00059 0.00050 2.99623 D8 -1.04281 0.00001 0.00016 -0.00002 0.00013 -1.04268 D9 1.05574 0.00000 0.00006 0.00026 0.00032 1.05607 D10 -1.01809 0.00000 0.00096 0.00242 0.00338 -1.01471 D11 3.12879 0.00001 0.00102 0.00245 0.00347 3.13226 D12 1.04936 -0.00002 0.00098 0.00185 0.00283 1.05219 D13 3.03239 0.00000 0.00071 0.00305 0.00375 3.03614 D14 0.89608 0.00002 0.00077 0.00308 0.00385 0.89993 D15 -1.18335 -0.00002 0.00073 0.00247 0.00320 -1.18015 D16 0.98902 0.00005 0.00098 0.00285 0.00383 0.99285 D17 -1.14729 0.00007 0.00105 0.00288 0.00393 -1.14337 D18 3.05647 0.00003 0.00101 0.00227 0.00328 3.05975 D19 -1.22548 0.00003 0.00086 -0.00233 -0.00147 -1.22695 D20 2.96071 0.00002 0.00082 -0.00234 -0.00152 2.95919 D21 0.85731 0.00003 0.00079 -0.00222 -0.00143 0.85588 D22 1.01290 0.00000 0.00110 -0.00312 -0.00202 1.01088 D23 -1.08410 -0.00001 0.00106 -0.00313 -0.00207 -1.08617 D24 3.09569 0.00000 0.00103 -0.00302 -0.00199 3.09370 D25 2.97480 -0.00004 0.00080 -0.00280 -0.00200 2.97280 D26 0.87780 -0.00004 0.00076 -0.00281 -0.00205 0.87575 D27 -1.22560 -0.00004 0.00073 -0.00270 -0.00197 -1.22756 D28 -1.12555 -0.00005 -0.00077 -0.00500 -0.00577 -1.13131 D29 3.09130 -0.00001 -0.00079 -0.00479 -0.00558 3.08571 D30 1.00028 -0.00003 -0.00071 -0.00484 -0.00555 0.99473 D31 0.77073 -0.00001 -0.00073 0.00039 -0.00033 0.77040 D32 -1.25232 -0.00001 -0.00066 0.00020 -0.00045 -1.25278 D33 2.90095 -0.00001 -0.00063 0.00006 -0.00057 2.90038 D34 -1.34987 -0.00001 -0.00072 0.00043 -0.00028 -1.35015 D35 2.91026 -0.00001 -0.00065 0.00024 -0.00040 2.90986 D36 0.78035 -0.00001 -0.00062 0.00010 -0.00052 0.77983 D37 2.89737 0.00001 -0.00055 0.00062 0.00007 2.89745 D38 0.87432 0.00001 -0.00048 0.00043 -0.00005 0.87427 D39 -1.25559 0.00001 -0.00045 0.00028 -0.00017 -1.25576 D40 -1.51508 0.00001 0.00019 0.00010 0.00029 -1.51479 D41 0.54767 0.00000 0.00027 -0.00033 -0.00006 0.54761 D42 2.59784 -0.00002 0.00010 -0.00036 -0.00025 2.59758 D43 1.02449 0.00001 -0.00025 0.00094 0.00069 1.02518 D44 -1.07778 0.00001 -0.00013 0.00081 0.00069 -1.07710 D45 3.11517 0.00001 -0.00017 0.00089 0.00071 3.11588 D46 3.13627 0.00000 -0.00005 0.00045 0.00040 3.13667 D47 1.03400 0.00000 0.00006 0.00033 0.00039 1.03439 D48 -1.05624 0.00000 0.00002 0.00040 0.00042 -1.05581 D49 -1.09276 -0.00001 -0.00015 0.00057 0.00042 -1.09234 D50 3.08815 0.00000 -0.00003 0.00045 0.00041 3.08856 D51 0.99791 0.00000 -0.00008 0.00052 0.00044 0.99836 D52 -1.92210 0.00002 0.00154 -0.00197 -0.00042 -1.92253 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012445 0.001800 NO RMS Displacement 0.003023 0.001200 NO Predicted change in Energy=-8.913909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.121761 1.667936 -1.422661 2 6 0 -1.385897 1.508269 -0.378450 3 1 0 -0.954955 2.314491 0.210888 4 1 0 -2.469169 1.533167 -0.274781 5 6 0 -0.867150 0.172423 0.119232 6 6 0 0.634149 -0.025997 -0.181395 7 1 0 0.775603 0.055979 -1.262186 8 6 0 1.206807 -1.348700 0.310586 9 1 0 0.502811 -2.142024 0.059088 10 1 0 1.275809 -1.317393 1.399397 11 6 0 2.573396 -1.649074 -0.289006 12 1 0 3.287420 -0.861151 -0.049813 13 1 0 2.512964 -1.737119 -1.374883 14 1 0 2.969718 -2.586413 0.099387 15 6 0 -1.219672 -0.062690 1.575694 16 1 0 -0.631680 0.613245 2.195136 17 1 0 -1.010169 -1.087461 1.877030 18 1 0 -2.275772 0.136734 1.741700 19 8 0 -1.478548 -0.888518 -0.709997 20 8 0 -2.766502 -0.968614 -0.573888 21 8 0 1.408557 0.987884 0.451633 22 8 0 1.492719 2.131970 -0.394361 23 1 0 2.420055 2.101230 -0.651036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088870 0.000000 3 H 1.764749 1.087669 0.000000 4 H 1.775190 1.088506 1.771774 0.000000 5 C 2.163057 1.516994 2.145825 2.138536 0.000000 6 C 2.737402 2.544286 2.856050 3.474233 1.543906 7 H 2.494824 2.749949 3.204006 3.699406 2.149538 8 C 4.186462 3.919076 4.254658 4.707506 2.579094 9 H 4.398933 4.133195 4.691337 4.738266 2.690181 10 H 4.756526 4.269635 4.424866 4.995340 2.907000 11 C 5.093320 5.064861 5.330009 5.962744 3.914315 12 H 5.265156 5.249957 5.305696 6.238725 4.284542 13 H 4.980753 5.169772 5.563872 6.060251 4.159796 14 H 6.095598 5.997177 6.279677 6.833186 4.725794 15 C 3.463349 2.512812 2.753863 2.744497 1.516850 16 H 3.800132 2.827235 2.633625 3.212960 2.135216 17 H 4.300305 3.459216 3.788450 3.691431 2.167399 18 H 3.699933 2.677316 2.971627 2.460411 2.148929 19 O 2.677806 2.421383 3.373640 2.652415 1.478860 20 O 3.221333 2.842397 3.830973 2.537082 2.321621 21 O 3.221483 2.961217 2.721035 3.982683 2.440145 22 O 2.847496 2.945452 2.527993 4.008668 3.110077 23 H 3.650700 3.861499 3.489854 4.936474 3.888357 6 7 8 9 10 6 C 0.000000 7 H 1.093087 0.000000 8 C 1.522999 2.152364 0.000000 9 H 2.133694 2.579031 1.090057 0.000000 10 H 2.139704 3.036508 1.091444 1.753274 0.000000 11 C 2.531133 2.662019 1.522268 2.156731 2.155098 12 H 2.784716 2.936018 2.167151 3.067009 2.520902 13 H 2.807543 2.499264 2.167423 2.502187 3.066489 14 H 3.476989 3.694625 2.164346 2.506937 2.483901 15 C 2.554479 3.471134 3.023594 3.096881 2.798711 16 H 2.767463 3.774132 3.283411 3.666235 2.828264 17 H 2.840352 3.788287 2.727082 2.589619 2.346635 18 H 3.491764 4.282610 4.047586 3.967927 3.852971 19 O 2.342404 2.505631 2.909380 2.467500 3.495707 20 O 3.550635 3.751007 4.088269 3.530717 4.511738 21 O 1.424214 2.050915 2.349515 3.281888 2.496033 22 O 2.332235 2.361592 3.562830 4.410505 3.893934 23 H 2.816934 2.694584 3.781363 4.710128 4.147356 11 12 13 14 15 11 C 0.000000 12 H 1.089893 0.000000 13 H 1.091116 1.767176 0.000000 14 H 1.089277 1.760604 1.761646 0.000000 15 C 4.514541 4.857334 5.044025 5.108782 0.000000 16 H 4.643442 4.751104 5.306414 5.253574 1.089188 17 H 4.224814 4.715211 4.838333 4.609379 1.088508 18 H 5.552234 5.929115 6.013020 6.134158 1.087509 19 O 4.144144 4.811554 4.134534 4.829599 2.444053 20 O 5.390612 6.077514 5.394901 5.997899 2.798944 21 O 2.976398 2.683376 3.461433 3.916236 3.045457 22 O 3.933860 3.506913 4.119729 4.968748 4.006833 23 H 3.770857 3.144756 3.907110 4.779045 4.784192 16 17 18 19 20 16 H 0.000000 17 H 1.771114 0.000000 18 H 1.770792 1.765989 0.000000 19 O 3.378206 2.636602 2.774442 0.000000 20 O 3.837609 3.017587 2.612386 1.297600 0.000000 21 O 2.709746 3.491282 3.995373 3.633957 4.723420 22 O 3.677647 4.667804 4.769198 4.248694 5.271320 23 H 4.430336 5.322152 5.624520 4.913368 6.027460 21 22 23 21 O 0.000000 22 O 1.425384 0.000000 23 H 1.865086 0.962694 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.122410 1.685446 -1.393782 2 6 0 -1.385118 1.512155 -0.351384 3 1 0 -0.951196 2.309207 0.248152 4 1 0 -2.468144 1.538239 -0.245466 5 6 0 -0.868752 0.168388 0.127076 6 6 0 0.631536 -0.029513 -0.178892 7 1 0 0.771310 0.066889 -1.258712 8 6 0 1.201835 -1.360191 0.293952 9 1 0 0.495479 -2.148308 0.032884 10 1 0 1.272805 -1.343936 1.382966 11 6 0 2.566646 -1.655625 -0.312108 12 1 0 3.282996 -0.872764 -0.063435 13 1 0 2.504114 -1.728672 -1.398978 14 1 0 2.961366 -2.599136 0.062737 15 6 0 -1.219312 -0.085765 1.580812 16 1 0 -0.628604 0.580224 2.208390 17 1 0 -1.011774 -1.115060 1.867744 18 1 0 -2.274634 0.113910 1.751398 19 8 0 -1.484165 -0.879646 -0.715490 20 8 0 -2.772071 -0.958499 -0.578207 21 8 0 1.409502 0.973755 0.466559 22 8 0 1.494972 2.129093 -0.363869 23 1 0 2.421783 2.099636 -0.622582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6732793 1.0092740 0.7683963 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 611.0632965998 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 611.0474435815 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000750 0.000161 0.000466 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.181434482 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008223 0.000005226 0.000015367 2 6 -0.000026334 0.000010290 -0.000033341 3 1 -0.000006928 -0.000019214 -0.000015319 4 1 0.000010610 0.000007330 -0.000007417 5 6 -0.000043655 -0.000079219 0.000007861 6 6 -0.000012039 0.000011534 -0.000038338 7 1 0.000016355 -0.000000785 0.000018618 8 6 -0.000031695 0.000020427 -0.000000754 9 1 0.000013978 0.000017494 0.000015577 10 1 -0.000015478 -0.000001447 -0.000005569 11 6 0.000036763 -0.000022683 0.000006606 12 1 -0.000015235 -0.000017825 -0.000011865 13 1 0.000004301 0.000005303 0.000024870 14 1 -0.000003869 0.000017623 -0.000013191 15 6 0.000017034 0.000012923 0.000049440 16 1 -0.000009954 -0.000018569 -0.000010583 17 1 0.000007049 0.000009825 -0.000007174 18 1 0.000034599 -0.000010989 0.000013064 19 8 -0.000087335 0.000064472 0.000026423 20 8 0.000137888 0.000026791 -0.000031592 21 8 -0.000003582 -0.000037945 0.000013198 22 8 0.000090533 0.000020976 -0.000055361 23 1 -0.000104784 -0.000021538 0.000039481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137888 RMS 0.000035018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141891 RMS 0.000027500 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.49D-07 DEPred=-8.91D-07 R= 7.28D-01 Trust test= 7.28D-01 RLast= 1.57D-02 DXMaxT set to 4.63D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00277 0.00307 0.00328 0.00355 0.00414 Eigenvalues --- 0.00543 0.00623 0.01423 0.03479 0.03749 Eigenvalues --- 0.04221 0.04839 0.05092 0.05491 0.05525 Eigenvalues --- 0.05597 0.05648 0.05799 0.05836 0.06528 Eigenvalues --- 0.07321 0.08122 0.08387 0.12072 0.15300 Eigenvalues --- 0.15636 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16022 0.16352 0.16842 Eigenvalues --- 0.17807 0.18792 0.21477 0.21965 0.24949 Eigenvalues --- 0.26439 0.27768 0.29292 0.29580 0.29879 Eigenvalues --- 0.30445 0.32831 0.33996 0.34028 0.34144 Eigenvalues --- 0.34161 0.34213 0.34215 0.34301 0.34335 Eigenvalues --- 0.34387 0.34471 0.34704 0.34945 0.36826 Eigenvalues --- 0.43164 0.52863 0.56988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.59256268D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70169 0.25261 0.02458 0.01833 0.00280 Iteration 1 RMS(Cart)= 0.00122807 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05767 -0.00002 0.00001 -0.00005 -0.00005 2.05762 R2 2.05540 -0.00003 0.00001 -0.00008 -0.00007 2.05533 R3 2.05698 -0.00001 0.00002 -0.00007 -0.00005 2.05693 R4 2.86670 0.00003 0.00001 0.00006 0.00007 2.86678 R5 2.91756 -0.00002 -0.00004 0.00004 -0.00001 2.91755 R6 2.86643 0.00003 0.00004 0.00003 0.00008 2.86651 R7 2.79464 -0.00008 0.00013 -0.00037 -0.00023 2.79441 R8 2.06564 -0.00002 0.00004 -0.00011 -0.00007 2.06557 R9 2.87805 -0.00002 0.00006 -0.00011 -0.00005 2.87800 R10 2.69138 -0.00004 -0.00006 0.00002 -0.00005 2.69133 R11 2.05991 -0.00003 -0.00001 -0.00005 -0.00005 2.05985 R12 2.06253 -0.00001 0.00004 -0.00009 -0.00005 2.06248 R13 2.87667 0.00002 0.00005 0.00000 0.00004 2.87671 R14 2.05960 -0.00002 0.00002 -0.00010 -0.00008 2.05952 R15 2.06191 -0.00003 0.00001 -0.00009 -0.00007 2.06184 R16 2.05844 -0.00002 0.00000 -0.00005 -0.00005 2.05838 R17 2.05827 -0.00002 0.00001 -0.00008 -0.00006 2.05820 R18 2.05698 -0.00001 0.00001 -0.00004 -0.00004 2.05694 R19 2.05509 -0.00003 0.00002 -0.00010 -0.00009 2.05501 R20 2.45211 -0.00014 -0.00026 0.00017 -0.00008 2.45202 R21 2.69359 0.00001 -0.00012 0.00018 0.00005 2.69364 R22 1.81923 -0.00011 0.00000 -0.00018 -0.00018 1.81904 A1 1.89105 0.00000 -0.00003 0.00000 -0.00003 1.89103 A2 1.90646 -0.00001 -0.00002 -0.00002 -0.00004 1.90642 A3 1.93991 0.00001 0.00004 -0.00002 0.00003 1.93994 A4 1.90259 0.00000 -0.00006 0.00007 0.00001 1.90261 A5 1.91716 -0.00001 0.00001 -0.00004 -0.00003 1.91713 A6 1.90626 0.00001 0.00004 0.00001 0.00005 1.90631 A7 1.96255 0.00004 0.00011 -0.00006 0.00005 1.96260 A8 1.95199 0.00003 0.00002 0.00017 0.00019 1.95219 A9 1.88221 -0.00005 -0.00012 0.00001 -0.00011 1.88210 A10 1.97473 -0.00007 0.00003 -0.00032 -0.00030 1.97443 A11 1.77280 0.00000 -0.00006 -0.00005 -0.00011 1.77269 A12 1.90829 0.00005 0.00000 0.00026 0.00026 1.90855 A13 1.88465 0.00003 0.00002 0.00021 0.00023 1.88488 A14 1.99802 -0.00005 -0.00006 -0.00009 -0.00015 1.99787 A15 1.92911 0.00001 0.00003 -0.00002 0.00001 1.92912 A16 1.91333 0.00001 0.00004 0.00002 0.00005 1.91338 A17 1.89201 -0.00001 0.00010 -0.00021 -0.00011 1.89191 A18 1.84443 0.00000 -0.00012 0.00008 -0.00004 1.84439 A19 1.89094 -0.00001 0.00009 -0.00011 -0.00002 1.89091 A20 1.89770 -0.00001 -0.00009 0.00004 -0.00004 1.89766 A21 1.96242 0.00003 0.00000 0.00014 0.00014 1.96256 A22 1.86698 0.00000 -0.00004 -0.00004 -0.00008 1.86689 A23 1.92336 0.00000 0.00003 -0.00002 0.00000 1.92336 A24 1.91966 0.00000 0.00002 -0.00002 -0.00001 1.91966 A25 1.93804 0.00000 0.00001 -0.00002 0.00000 1.93803 A26 1.93713 0.00000 0.00000 -0.00002 -0.00002 1.93711 A27 1.93476 0.00001 0.00003 0.00005 0.00007 1.93484 A28 1.88918 -0.00001 -0.00003 -0.00002 -0.00005 1.88913 A29 1.88124 0.00000 -0.00002 0.00003 0.00001 1.88125 A30 1.88132 0.00000 0.00000 -0.00002 -0.00002 1.88131 A31 1.90120 0.00000 0.00004 -0.00006 -0.00002 1.90118 A32 1.94659 -0.00002 0.00005 -0.00014 -0.00009 1.94650 A33 1.92180 0.00003 -0.00001 0.00017 0.00017 1.92197 A34 1.89959 0.00000 -0.00005 0.00001 -0.00004 1.89955 A35 1.90037 -0.00001 -0.00004 0.00003 0.00000 1.90037 A36 1.89367 0.00000 0.00000 -0.00001 -0.00001 1.89365 A37 1.97776 -0.00001 0.00001 0.00007 0.00009 1.97784 A38 1.91739 -0.00004 0.00010 -0.00022 -0.00012 1.91728 A39 1.76144 -0.00005 0.00011 -0.00035 -0.00023 1.76121 D1 0.89153 0.00001 -0.00020 0.00030 0.00011 0.89163 D2 3.13580 -0.00003 -0.00005 -0.00005 -0.00010 3.13571 D3 -1.04864 0.00002 -0.00011 0.00038 0.00027 -1.04836 D4 -1.20111 0.00001 -0.00020 0.00034 0.00014 -1.20097 D5 1.04317 -0.00003 -0.00005 -0.00001 -0.00006 1.04311 D6 -3.14127 0.00002 -0.00012 0.00042 0.00031 -3.14096 D7 2.99623 0.00001 -0.00016 0.00027 0.00011 2.99634 D8 -1.04268 -0.00003 -0.00001 -0.00008 -0.00009 -1.04277 D9 1.05607 0.00002 -0.00008 0.00035 0.00028 1.05634 D10 -1.01471 0.00001 -0.00086 -0.00007 -0.00094 -1.01565 D11 3.13226 0.00000 -0.00088 -0.00019 -0.00107 3.13119 D12 1.05219 0.00002 -0.00071 -0.00022 -0.00093 1.05126 D13 3.03614 -0.00001 -0.00102 0.00002 -0.00099 3.03515 D14 0.89993 -0.00001 -0.00104 -0.00009 -0.00113 0.89880 D15 -1.18015 0.00000 -0.00086 -0.00012 -0.00098 -1.18113 D16 0.99285 -0.00003 -0.00099 -0.00011 -0.00110 0.99175 D17 -1.14337 -0.00004 -0.00101 -0.00023 -0.00124 -1.14460 D18 3.05975 -0.00002 -0.00084 -0.00026 -0.00109 3.05865 D19 -1.22695 -0.00002 0.00062 -0.00089 -0.00028 -1.22722 D20 2.95919 -0.00001 0.00062 -0.00077 -0.00015 2.95904 D21 0.85588 -0.00001 0.00059 -0.00078 -0.00019 0.85569 D22 1.01088 0.00001 0.00081 -0.00110 -0.00029 1.01059 D23 -1.08617 0.00002 0.00082 -0.00099 -0.00017 -1.08633 D24 3.09370 0.00001 0.00079 -0.00100 -0.00021 3.09349 D25 2.97280 -0.00001 0.00075 -0.00119 -0.00043 2.97237 D26 0.87575 0.00001 0.00076 -0.00107 -0.00031 0.87545 D27 -1.22756 0.00000 0.00073 -0.00108 -0.00035 -1.22791 D28 -1.13131 0.00001 0.00154 0.00055 0.00209 -1.12922 D29 3.08571 -0.00001 0.00149 0.00063 0.00213 3.08784 D30 0.99473 0.00005 0.00150 0.00092 0.00241 0.99714 D31 0.77040 0.00000 -0.00005 0.00059 0.00054 0.77094 D32 -1.25278 0.00002 0.00000 0.00067 0.00067 -1.25210 D33 2.90038 0.00001 0.00004 0.00058 0.00062 2.90100 D34 -1.35015 -0.00001 -0.00007 0.00037 0.00031 -1.34985 D35 2.90986 0.00000 -0.00002 0.00045 0.00044 2.91030 D36 0.77983 0.00000 0.00003 0.00036 0.00039 0.78021 D37 2.89745 -0.00001 -0.00014 0.00057 0.00043 2.89787 D38 0.87427 0.00001 -0.00009 0.00065 0.00056 0.87483 D39 -1.25576 0.00000 -0.00005 0.00055 0.00051 -1.25525 D40 -1.51479 -0.00004 0.00001 -0.00071 -0.00070 -1.51550 D41 0.54761 0.00000 0.00011 -0.00060 -0.00049 0.54712 D42 2.59758 0.00001 0.00014 -0.00064 -0.00050 2.59708 D43 1.02518 -0.00001 -0.00026 0.00033 0.00007 1.02526 D44 -1.07710 0.00000 -0.00023 0.00038 0.00015 -1.07695 D45 3.11588 0.00000 -0.00025 0.00039 0.00014 3.11602 D46 3.13667 0.00000 -0.00013 0.00027 0.00014 3.13681 D47 1.03439 0.00001 -0.00010 0.00032 0.00022 1.03461 D48 -1.05581 0.00001 -0.00012 0.00032 0.00020 -1.05561 D49 -1.09234 0.00000 -0.00016 0.00019 0.00004 -1.09231 D50 3.08856 0.00000 -0.00013 0.00025 0.00012 3.08868 D51 0.99836 0.00000 -0.00015 0.00025 0.00010 0.99846 D52 -1.92253 0.00001 0.00052 0.00107 0.00159 -1.92094 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005012 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-2.276719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.122283 1.668756 -1.421837 2 6 0 -1.386158 1.508552 -0.377668 3 1 0 -0.955017 2.314415 0.211947 4 1 0 -2.469377 1.533490 -0.273746 5 6 0 -0.867332 0.172400 0.119230 6 6 0 0.633918 -0.025937 -0.181686 7 1 0 0.775340 0.055602 -1.262478 8 6 0 1.206697 -1.348332 0.310901 9 1 0 0.502932 -2.141845 0.059483 10 1 0 1.275252 -1.316643 1.399704 11 6 0 2.573585 -1.648774 -0.288030 12 1 0 3.287408 -0.860739 -0.048791 13 1 0 2.513616 -1.737078 -1.373874 14 1 0 2.969858 -2.585954 0.100719 15 6 0 -1.219275 -0.063642 1.575725 16 1 0 -0.630822 0.611681 2.195338 17 1 0 -1.009782 -1.088650 1.876189 18 1 0 -2.275198 0.135829 1.742497 19 8 0 -1.478705 -0.887876 -0.710650 20 8 0 -2.766913 -0.966495 -0.576529 21 8 0 1.408340 0.988260 0.450762 22 8 0 1.492844 2.131636 -0.396205 23 1 0 2.419808 2.099516 -0.653688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088845 0.000000 3 H 1.764682 1.087632 0.000000 4 H 1.775126 1.088479 1.771730 0.000000 5 C 2.163092 1.517033 2.145812 2.138585 0.000000 6 C 2.737554 2.544361 2.856030 3.474295 1.543903 7 H 2.495724 2.750641 3.204731 3.699991 2.149681 8 C 4.186807 3.919032 4.254235 4.707466 2.578946 9 H 4.399581 4.133420 4.691174 4.738539 2.690153 10 H 4.756246 4.268943 4.423736 4.994591 2.906463 11 C 5.094209 5.065205 5.329904 5.963093 3.914389 12 H 5.265831 5.250135 5.305446 6.238871 4.284562 13 H 4.982145 5.170568 5.564246 6.061115 4.160081 14 H 6.096421 5.997391 6.279381 6.833398 4.725768 15 C 3.463522 2.513043 2.754066 2.744837 1.516891 16 H 3.800381 2.827591 2.634055 3.213471 2.135212 17 H 4.300339 3.459332 3.788607 3.691646 2.167358 18 H 3.700281 2.677659 2.971817 2.460974 2.149051 19 O 2.677534 2.421220 3.373440 2.652420 1.478737 20 O 3.219301 2.841107 3.830017 2.535770 2.321546 21 O 3.220832 2.960780 2.720510 3.982321 2.440128 22 O 2.846940 2.945714 2.528889 4.008987 3.110419 23 H 3.649934 3.861451 3.490695 4.936484 3.887990 6 7 8 9 10 6 C 0.000000 7 H 1.093051 0.000000 8 C 1.522973 2.152353 0.000000 9 H 2.133632 2.578868 1.090028 0.000000 10 H 2.139632 3.036476 1.091420 1.753177 0.000000 11 C 2.531248 2.662355 1.522290 2.156732 2.155094 12 H 2.784882 2.936530 2.167137 3.066964 2.520865 13 H 2.807593 2.499543 2.167401 2.502239 3.066439 14 H 3.477076 3.694866 2.164398 2.506922 2.483990 15 C 2.554259 3.471038 3.022507 3.095789 2.797080 16 H 2.767014 3.773992 3.281651 3.664584 2.825700 17 H 2.840062 3.787770 2.725865 2.588038 2.345293 18 H 3.491648 4.282767 4.046702 3.967158 3.851348 19 O 2.342203 2.505071 2.909806 2.468285 3.495957 20 O 3.550521 3.750035 4.089366 3.532400 4.513004 21 O 1.424190 2.050789 2.349443 3.281832 2.496153 22 O 2.332144 2.361178 3.562591 4.410240 3.894003 23 H 2.815980 2.693044 3.780175 4.708734 4.146875 11 12 13 14 15 11 C 0.000000 12 H 1.089852 0.000000 13 H 1.091078 1.767080 0.000000 14 H 1.089250 1.760557 1.761582 0.000000 15 C 4.513537 4.856398 5.043312 5.107498 0.000000 16 H 4.641659 4.749385 5.305039 5.251399 1.089155 17 H 4.223518 4.714163 4.837117 4.607792 1.088488 18 H 5.551446 5.928275 6.012677 6.133038 1.087463 19 O 4.144711 4.811926 4.135171 4.830269 2.444213 20 O 5.391629 6.078199 5.395697 5.999321 2.800451 21 O 2.976165 2.683141 3.460983 3.916105 3.045718 22 O 3.933345 3.506489 4.118830 4.968316 4.007910 23 H 3.769221 3.143523 3.904731 4.777585 4.784607 16 17 18 19 20 16 H 0.000000 17 H 1.771042 0.000000 18 H 1.770727 1.765928 0.000000 19 O 3.378216 2.636652 2.774942 0.000000 20 O 3.838851 3.019645 2.614342 1.297556 0.000000 21 O 2.709897 3.491806 3.995456 3.633702 4.723255 22 O 3.679174 4.668742 4.770265 4.248109 5.270338 23 H 4.431360 5.322290 5.625020 4.911839 6.025650 21 22 23 21 O 0.000000 22 O 1.425413 0.000000 23 H 1.864878 0.962596 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123909 1.686394 -1.391226 2 6 0 -1.386012 1.511828 -0.348914 3 1 0 -0.952058 2.308329 0.251262 4 1 0 -2.468969 1.537444 -0.242443 5 6 0 -0.868899 0.167685 0.127808 6 6 0 0.631338 -0.029335 -0.178962 7 1 0 0.770757 0.067341 -1.258766 8 6 0 1.202425 -1.359768 0.293537 9 1 0 0.496549 -2.148204 0.032254 10 1 0 1.273227 -1.343761 1.382540 11 6 0 2.567496 -1.654359 -0.312401 12 1 0 3.283393 -0.871247 -0.063393 13 1 0 2.505170 -1.727034 -1.399270 14 1 0 2.962648 -2.597783 0.062127 15 6 0 -1.218397 -0.088420 1.581500 16 1 0 -0.627335 0.576812 2.209488 17 1 0 -1.010380 -1.118029 1.866878 18 1 0 -2.273578 0.110759 1.753249 19 8 0 -1.484083 -0.879413 -0.715872 20 8 0 -2.772177 -0.957365 -0.580266 21 8 0 1.409082 0.974182 0.466318 22 8 0 1.494203 2.129361 -0.364417 23 1 0 2.420582 2.099068 -0.624218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6735100 1.0090945 0.7684774 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 611.0712765300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 611.0554221840 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000308 -0.000073 -0.000150 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -537.181434671 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000595 -0.000001636 0.000001606 2 6 -0.000002298 0.000000243 0.000000730 3 1 0.000000927 0.000001680 0.000000105 4 1 0.000001494 0.000004057 -0.000001012 5 6 -0.000020936 -0.000019331 -0.000029521 6 6 0.000012460 0.000001369 -0.000005581 7 1 -0.000004577 -0.000004655 -0.000000924 8 6 -0.000006302 -0.000000237 -0.000008266 9 1 0.000000518 -0.000002258 0.000004464 10 1 -0.000001624 -0.000002021 0.000006047 11 6 0.000004389 -0.000007300 0.000004480 12 1 0.000001726 0.000000451 -0.000001265 13 1 0.000001485 0.000000428 -0.000002070 14 1 -0.000003868 0.000003510 -0.000001774 15 6 -0.000002256 -0.000007496 0.000000294 16 1 -0.000001456 0.000000732 0.000001708 17 1 -0.000002060 0.000002968 -0.000000907 18 1 -0.000003804 0.000001248 0.000005458 19 8 -0.000060838 0.000011143 0.000021258 20 8 0.000090354 0.000013943 0.000002207 21 8 -0.000014306 -0.000002446 0.000004442 22 8 0.000020570 -0.000001863 -0.000002539 23 1 -0.000010193 0.000007470 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090354 RMS 0.000015157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090353 RMS 0.000010492 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.89D-07 DEPred=-2.28D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 5.69D-03 DXMaxT set to 4.63D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00310 0.00327 0.00354 0.00414 Eigenvalues --- 0.00571 0.00637 0.01400 0.03485 0.03744 Eigenvalues --- 0.04242 0.04821 0.05188 0.05488 0.05524 Eigenvalues --- 0.05596 0.05647 0.05792 0.05833 0.06472 Eigenvalues --- 0.07428 0.08120 0.08389 0.12081 0.15420 Eigenvalues --- 0.15837 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16013 0.16121 0.16538 0.16950 Eigenvalues --- 0.17570 0.18839 0.21927 0.22688 0.25156 Eigenvalues --- 0.26500 0.27919 0.28810 0.29346 0.29715 Eigenvalues --- 0.30412 0.32998 0.33941 0.34020 0.34123 Eigenvalues --- 0.34148 0.34197 0.34233 0.34317 0.34333 Eigenvalues --- 0.34385 0.34506 0.34741 0.35081 0.37295 Eigenvalues --- 0.43482 0.51436 0.57681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.95714027D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92195 0.04121 0.01803 0.01585 0.00296 Iteration 1 RMS(Cart)= 0.00018562 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 0.00000 0.00000 -0.00001 -0.00001 2.05761 R2 2.05533 0.00000 0.00001 -0.00001 0.00000 2.05532 R3 2.05693 0.00000 0.00001 -0.00002 -0.00001 2.05692 R4 2.86678 0.00000 0.00000 0.00002 0.00002 2.86679 R5 2.91755 0.00000 -0.00001 0.00002 0.00001 2.91756 R6 2.86651 0.00001 0.00000 0.00004 0.00004 2.86655 R7 2.79441 -0.00004 0.00004 -0.00021 -0.00018 2.79423 R8 2.06557 0.00000 0.00001 -0.00002 -0.00001 2.06556 R9 2.87800 0.00000 0.00001 -0.00001 0.00001 2.87801 R10 2.69133 0.00000 -0.00001 0.00000 -0.00001 2.69132 R11 2.05985 0.00000 0.00000 -0.00001 -0.00001 2.05985 R12 2.06248 0.00001 0.00001 0.00000 0.00001 2.06249 R13 2.87671 0.00001 0.00001 0.00001 0.00002 2.87673 R14 2.05952 0.00000 0.00001 -0.00001 0.00000 2.05952 R15 2.06184 0.00000 0.00001 -0.00001 0.00000 2.06184 R16 2.05838 -0.00001 0.00000 -0.00002 -0.00002 2.05836 R17 2.05820 0.00000 0.00001 -0.00001 -0.00001 2.05820 R18 2.05694 0.00000 0.00000 -0.00002 -0.00001 2.05693 R19 2.05501 0.00000 0.00001 -0.00001 0.00000 2.05501 R20 2.45202 -0.00009 -0.00004 -0.00010 -0.00014 2.45188 R21 2.69364 0.00001 -0.00003 0.00003 0.00000 2.69364 R22 1.81904 -0.00001 0.00001 -0.00005 -0.00004 1.81900 A1 1.89103 0.00000 0.00000 0.00000 -0.00001 1.89102 A2 1.90642 0.00000 0.00000 0.00000 -0.00001 1.90642 A3 1.93994 0.00000 0.00001 -0.00003 -0.00002 1.93991 A4 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90260 A5 1.91713 0.00000 0.00001 -0.00001 0.00000 1.91713 A6 1.90631 0.00001 0.00000 0.00004 0.00004 1.90635 A7 1.96260 0.00000 0.00002 -0.00003 -0.00001 1.96259 A8 1.95219 0.00000 -0.00001 0.00003 0.00002 1.95221 A9 1.88210 0.00000 0.00000 0.00003 0.00003 1.88213 A10 1.97443 0.00000 0.00003 -0.00006 -0.00003 1.97440 A11 1.77269 0.00000 -0.00001 0.00001 0.00000 1.77269 A12 1.90855 0.00000 -0.00003 0.00002 0.00000 1.90854 A13 1.88488 0.00000 -0.00001 0.00002 0.00001 1.88489 A14 1.99787 0.00000 0.00000 -0.00002 -0.00002 1.99785 A15 1.92912 -0.00001 0.00001 -0.00008 -0.00007 1.92905 A16 1.91338 0.00000 0.00000 0.00001 0.00000 1.91339 A17 1.89191 0.00000 0.00003 0.00002 0.00005 1.89196 A18 1.84439 0.00000 -0.00002 0.00005 0.00003 1.84442 A19 1.89091 0.00000 0.00001 0.00001 0.00003 1.89094 A20 1.89766 0.00000 -0.00001 0.00001 0.00000 1.89766 A21 1.96256 0.00000 -0.00001 0.00003 0.00002 1.96258 A22 1.86689 0.00000 0.00000 -0.00004 -0.00004 1.86685 A23 1.92336 0.00000 0.00000 0.00000 0.00000 1.92336 A24 1.91966 0.00000 0.00000 -0.00001 -0.00001 1.91965 A25 1.93803 0.00000 0.00000 0.00001 0.00001 1.93805 A26 1.93711 0.00000 0.00000 0.00000 0.00001 1.93711 A27 1.93484 0.00000 0.00000 0.00000 0.00000 1.93484 A28 1.88913 0.00000 0.00000 -0.00002 -0.00002 1.88911 A29 1.88125 0.00000 0.00000 0.00001 0.00001 1.88126 A30 1.88131 0.00000 0.00000 -0.00001 0.00000 1.88130 A31 1.90118 0.00000 0.00001 -0.00001 0.00000 1.90118 A32 1.94650 0.00000 0.00002 -0.00004 -0.00002 1.94648 A33 1.92197 0.00001 -0.00001 0.00008 0.00006 1.92203 A34 1.89955 0.00000 -0.00001 0.00000 -0.00001 1.89954 A35 1.90037 0.00000 -0.00001 -0.00002 -0.00002 1.90034 A36 1.89365 0.00000 0.00000 -0.00002 -0.00002 1.89364 A37 1.97784 -0.00003 0.00000 -0.00010 -0.00011 1.97774 A38 1.91728 0.00001 0.00002 0.00003 0.00005 1.91733 A39 1.76121 0.00001 0.00003 0.00005 0.00008 1.76128 D1 0.89163 0.00000 -0.00004 0.00013 0.00009 0.89172 D2 3.13571 0.00000 0.00000 0.00005 0.00005 3.13576 D3 -1.04836 0.00000 -0.00003 0.00012 0.00008 -1.04828 D4 -1.20097 0.00000 -0.00005 0.00016 0.00011 -1.20085 D5 1.04311 0.00000 0.00000 0.00008 0.00008 1.04319 D6 -3.14096 0.00000 -0.00004 0.00015 0.00011 -3.14085 D7 2.99634 0.00000 -0.00004 0.00013 0.00010 2.99644 D8 -1.04277 0.00000 0.00001 0.00005 0.00006 -1.04271 D9 1.05634 0.00000 -0.00003 0.00012 0.00009 1.05643 D10 -1.01565 0.00000 0.00005 -0.00022 -0.00017 -1.01582 D11 3.13119 0.00000 0.00006 -0.00023 -0.00017 3.13102 D12 1.05126 0.00000 0.00008 -0.00022 -0.00014 1.05112 D13 3.03515 0.00000 0.00002 -0.00018 -0.00016 3.03499 D14 0.89880 0.00000 0.00004 -0.00020 -0.00016 0.89864 D15 -1.18113 0.00000 0.00006 -0.00018 -0.00013 -1.18126 D16 0.99175 0.00000 0.00005 -0.00019 -0.00014 0.99160 D17 -1.14460 0.00000 0.00006 -0.00020 -0.00014 -1.14474 D18 3.05865 0.00000 0.00008 -0.00019 -0.00011 3.05854 D19 -1.22722 0.00000 0.00012 -0.00024 -0.00012 -1.22735 D20 2.95904 0.00000 0.00011 -0.00022 -0.00010 2.95894 D21 0.85569 0.00000 0.00011 -0.00022 -0.00011 0.85557 D22 1.01059 0.00000 0.00016 -0.00031 -0.00015 1.01044 D23 -1.08633 0.00000 0.00015 -0.00028 -0.00013 -1.08647 D24 3.09349 0.00000 0.00015 -0.00029 -0.00014 3.09335 D25 2.97237 0.00000 0.00015 -0.00032 -0.00017 2.97219 D26 0.87545 0.00000 0.00014 -0.00029 -0.00015 0.87529 D27 -1.22791 0.00000 0.00013 -0.00030 -0.00016 -1.22807 D28 -1.12922 0.00000 -0.00002 -0.00056 -0.00058 -1.12980 D29 3.08784 0.00000 -0.00003 -0.00055 -0.00057 3.08726 D30 0.99714 0.00000 -0.00004 -0.00049 -0.00054 0.99660 D31 0.77094 0.00000 -0.00006 0.00010 0.00004 0.77098 D32 -1.25210 0.00000 -0.00005 0.00013 0.00008 -1.25202 D33 2.90100 0.00000 -0.00005 0.00012 0.00008 2.90108 D34 -1.34985 0.00000 -0.00003 0.00008 0.00005 -1.34980 D35 2.91030 0.00000 -0.00003 0.00011 0.00008 2.91038 D36 0.78021 0.00000 -0.00002 0.00010 0.00008 0.78029 D37 2.89787 0.00000 -0.00006 0.00002 -0.00004 2.89784 D38 0.87483 0.00000 -0.00006 0.00006 0.00000 0.87484 D39 -1.25525 0.00000 -0.00005 0.00005 0.00000 -1.25525 D40 -1.51550 0.00000 0.00002 -0.00018 -0.00016 -1.51566 D41 0.54712 0.00000 0.00003 -0.00019 -0.00015 0.54697 D42 2.59708 0.00000 0.00003 -0.00014 -0.00011 2.59698 D43 1.02526 0.00000 -0.00005 0.00010 0.00005 1.02531 D44 -1.07695 0.00000 -0.00005 0.00012 0.00007 -1.07688 D45 3.11602 0.00000 -0.00005 0.00012 0.00007 3.11609 D46 3.13681 0.00000 -0.00003 0.00014 0.00010 3.13691 D47 1.03461 0.00000 -0.00003 0.00015 0.00012 1.03473 D48 -1.05561 0.00000 -0.00004 0.00015 0.00012 -1.05549 D49 -1.09231 0.00000 -0.00003 0.00008 0.00005 -1.09226 D50 3.08868 0.00000 -0.00003 0.00009 0.00006 3.08874 D51 0.99846 0.00000 -0.00003 0.00010 0.00006 0.99852 D52 -1.92094 0.00000 0.00010 -0.00071 -0.00061 -1.92155 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.973695D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5439 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5169 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4787 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(6,8) 1.523 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4242 -DE/DX = 0.0 ! ! R11 R(8,9) 1.09 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0914 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5223 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0911 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0875 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2976 -DE/DX = -0.0001 ! ! R21 R(21,22) 1.4254 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3478 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.2298 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1502 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0113 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8436 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.2236 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.4489 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.852 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8366 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1264 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.5677 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.3516 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9957 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.4695 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.5304 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.6287 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.3982 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.676 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.3413 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.7279 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.4462 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9652 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.2006 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9883 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.0411 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.9881 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8581 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.239 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7879 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.791 -DE/DX = 0.0 ! ! A31 A(5,15,16) 108.9294 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5262 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1205 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8361 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.883 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4984 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3221 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.8519 -DE/DX = 0.0 ! ! A39 A(21,22,23) 100.9098 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 51.0868 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.6629 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.0667 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -68.8102 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.7659 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.9638 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 171.6776 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.7462 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.5241 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.1922 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 179.4039 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 60.2328 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 173.9012 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 51.4973 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -67.6738 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 56.8229 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -65.581 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 175.2479 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -70.3146 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 169.5406 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 49.0272 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.9024 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.2424 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.2441 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 170.3041 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 50.1594 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -70.3541 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -64.6998 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 176.9201 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.1318 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.1715 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.7402 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.215 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.3406 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 166.7477 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 44.7029 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 166.0359 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 50.1242 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -71.9205 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -86.8316 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 31.3477 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 148.802 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.7428 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.7045 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.5347 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.7261 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.2787 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.4821 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.5845 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 176.9681 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.2073 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) -110.0618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.122283 1.668756 -1.421837 2 6 0 -1.386158 1.508552 -0.377668 3 1 0 -0.955017 2.314415 0.211947 4 1 0 -2.469377 1.533490 -0.273746 5 6 0 -0.867332 0.172400 0.119230 6 6 0 0.633918 -0.025937 -0.181686 7 1 0 0.775340 0.055602 -1.262478 8 6 0 1.206697 -1.348332 0.310901 9 1 0 0.502932 -2.141845 0.059483 10 1 0 1.275252 -1.316643 1.399704 11 6 0 2.573585 -1.648774 -0.288030 12 1 0 3.287408 -0.860739 -0.048791 13 1 0 2.513616 -1.737078 -1.373874 14 1 0 2.969858 -2.585954 0.100719 15 6 0 -1.219275 -0.063642 1.575725 16 1 0 -0.630822 0.611681 2.195338 17 1 0 -1.009782 -1.088650 1.876189 18 1 0 -2.275198 0.135829 1.742497 19 8 0 -1.478705 -0.887876 -0.710650 20 8 0 -2.766913 -0.966495 -0.576529 21 8 0 1.408340 0.988260 0.450762 22 8 0 1.492844 2.131636 -0.396205 23 1 0 2.419808 2.099516 -0.653688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088845 0.000000 3 H 1.764682 1.087632 0.000000 4 H 1.775126 1.088479 1.771730 0.000000 5 C 2.163092 1.517033 2.145812 2.138585 0.000000 6 C 2.737554 2.544361 2.856030 3.474295 1.543903 7 H 2.495724 2.750641 3.204731 3.699991 2.149681 8 C 4.186807 3.919032 4.254235 4.707466 2.578946 9 H 4.399581 4.133420 4.691174 4.738539 2.690153 10 H 4.756246 4.268943 4.423736 4.994591 2.906463 11 C 5.094209 5.065205 5.329904 5.963093 3.914389 12 H 5.265831 5.250135 5.305446 6.238871 4.284562 13 H 4.982145 5.170568 5.564246 6.061115 4.160081 14 H 6.096421 5.997391 6.279381 6.833398 4.725768 15 C 3.463522 2.513043 2.754066 2.744837 1.516891 16 H 3.800381 2.827591 2.634055 3.213471 2.135212 17 H 4.300339 3.459332 3.788607 3.691646 2.167358 18 H 3.700281 2.677659 2.971817 2.460974 2.149051 19 O 2.677534 2.421220 3.373440 2.652420 1.478737 20 O 3.219301 2.841107 3.830017 2.535770 2.321546 21 O 3.220832 2.960780 2.720510 3.982321 2.440128 22 O 2.846940 2.945714 2.528889 4.008987 3.110419 23 H 3.649934 3.861451 3.490695 4.936484 3.887990 6 7 8 9 10 6 C 0.000000 7 H 1.093051 0.000000 8 C 1.522973 2.152353 0.000000 9 H 2.133632 2.578868 1.090028 0.000000 10 H 2.139632 3.036476 1.091420 1.753177 0.000000 11 C 2.531248 2.662355 1.522290 2.156732 2.155094 12 H 2.784882 2.936530 2.167137 3.066964 2.520865 13 H 2.807593 2.499543 2.167401 2.502239 3.066439 14 H 3.477076 3.694866 2.164398 2.506922 2.483990 15 C 2.554259 3.471038 3.022507 3.095789 2.797080 16 H 2.767014 3.773992 3.281651 3.664584 2.825700 17 H 2.840062 3.787770 2.725865 2.588038 2.345293 18 H 3.491648 4.282767 4.046702 3.967158 3.851348 19 O 2.342203 2.505071 2.909806 2.468285 3.495957 20 O 3.550521 3.750035 4.089366 3.532400 4.513004 21 O 1.424190 2.050789 2.349443 3.281832 2.496153 22 O 2.332144 2.361178 3.562591 4.410240 3.894003 23 H 2.815980 2.693044 3.780175 4.708734 4.146875 11 12 13 14 15 11 C 0.000000 12 H 1.089852 0.000000 13 H 1.091078 1.767080 0.000000 14 H 1.089250 1.760557 1.761582 0.000000 15 C 4.513537 4.856398 5.043312 5.107498 0.000000 16 H 4.641659 4.749385 5.305039 5.251399 1.089155 17 H 4.223518 4.714163 4.837117 4.607792 1.088488 18 H 5.551446 5.928275 6.012677 6.133038 1.087463 19 O 4.144711 4.811926 4.135171 4.830269 2.444213 20 O 5.391629 6.078199 5.395697 5.999321 2.800451 21 O 2.976165 2.683141 3.460983 3.916105 3.045718 22 O 3.933345 3.506489 4.118830 4.968316 4.007910 23 H 3.769221 3.143523 3.904731 4.777585 4.784607 16 17 18 19 20 16 H 0.000000 17 H 1.771042 0.000000 18 H 1.770727 1.765928 0.000000 19 O 3.378216 2.636652 2.774942 0.000000 20 O 3.838851 3.019645 2.614342 1.297556 0.000000 21 O 2.709897 3.491806 3.995456 3.633702 4.723255 22 O 3.679174 4.668742 4.770265 4.248109 5.270338 23 H 4.431360 5.322290 5.625020 4.911839 6.025650 21 22 23 21 O 0.000000 22 O 1.425413 0.000000 23 H 1.864878 0.962596 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123909 1.686394 -1.391226 2 6 0 -1.386012 1.511828 -0.348914 3 1 0 -0.952058 2.308329 0.251262 4 1 0 -2.468969 1.537444 -0.242443 5 6 0 -0.868899 0.167685 0.127808 6 6 0 0.631338 -0.029335 -0.178962 7 1 0 0.770757 0.067341 -1.258766 8 6 0 1.202425 -1.359768 0.293537 9 1 0 0.496549 -2.148204 0.032254 10 1 0 1.273227 -1.343761 1.382540 11 6 0 2.567496 -1.654359 -0.312401 12 1 0 3.283393 -0.871247 -0.063393 13 1 0 2.505170 -1.727034 -1.399270 14 1 0 2.962648 -2.597783 0.062127 15 6 0 -1.218397 -0.088420 1.581500 16 1 0 -0.627335 0.576812 2.209488 17 1 0 -1.010380 -1.118029 1.866878 18 1 0 -2.273578 0.110759 1.753249 19 8 0 -1.484083 -0.879413 -0.715872 20 8 0 -2.772177 -0.957365 -0.580266 21 8 0 1.409082 0.974182 0.466318 22 8 0 1.494203 2.129361 -0.364417 23 1 0 2.420582 2.099068 -0.624218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6735100 1.0090945 0.7684774 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36856 -19.32634 -19.32258 -19.31886 -10.36217 Alpha occ. eigenvalues -- -10.35418 -10.29520 -10.28268 -10.28249 -10.27851 Alpha occ. eigenvalues -- -1.30491 -1.24920 -1.03992 -0.98799 -0.88715 Alpha occ. eigenvalues -- -0.87375 -0.80357 -0.78497 -0.70847 -0.67310 Alpha occ. eigenvalues -- -0.64550 -0.61910 -0.59801 -0.59018 -0.57139 Alpha occ. eigenvalues -- -0.54375 -0.53459 -0.53200 -0.50798 -0.49086 Alpha occ. eigenvalues -- -0.48388 -0.47409 -0.46466 -0.45161 -0.44309 Alpha occ. eigenvalues -- -0.44062 -0.42269 -0.39833 -0.36915 -0.36020 Alpha occ. eigenvalues -- -0.35915 Alpha virt. eigenvalues -- 0.02649 0.03373 0.03730 0.04212 0.05069 Alpha virt. eigenvalues -- 0.05326 0.05693 0.05865 0.06788 0.07549 Alpha virt. eigenvalues -- 0.07649 0.07908 0.09066 0.09526 0.10014 Alpha virt. eigenvalues -- 0.10558 0.11082 0.11497 0.12179 0.12409 Alpha virt. eigenvalues -- 0.12833 0.13142 0.13317 0.13890 0.14066 Alpha virt. eigenvalues -- 0.14571 0.14816 0.15368 0.15496 0.15912 Alpha virt. eigenvalues -- 0.17090 0.17531 0.17839 0.18336 0.18803 Alpha virt. eigenvalues -- 0.19115 0.19439 0.19868 0.20208 0.20972 Alpha virt. eigenvalues -- 0.21348 0.21836 0.22384 0.22728 0.23272 Alpha virt. eigenvalues -- 0.23679 0.23985 0.24487 0.24820 0.25365 Alpha virt. eigenvalues -- 0.25936 0.26385 0.26752 0.27218 0.28080 Alpha virt. eigenvalues -- 0.28587 0.28782 0.29309 0.30019 0.30271 Alpha virt. eigenvalues -- 0.30793 0.31070 0.31270 0.31656 0.32178 Alpha virt. eigenvalues -- 0.33164 0.33352 0.33466 0.34072 0.34904 Alpha virt. eigenvalues -- 0.35238 0.35718 0.36257 0.36604 0.36839 Alpha virt. eigenvalues -- 0.37311 0.37477 0.38059 0.38422 0.38622 Alpha virt. eigenvalues -- 0.38912 0.39670 0.40131 0.40441 0.40469 Alpha virt. eigenvalues -- 0.41457 0.41745 0.42206 0.42471 0.42791 Alpha virt. eigenvalues -- 0.43159 0.43526 0.44419 0.44542 0.45257 Alpha virt. eigenvalues -- 0.45367 0.45785 0.45991 0.46618 0.47216 Alpha virt. eigenvalues -- 0.47379 0.47594 0.48129 0.48667 0.48991 Alpha virt. eigenvalues -- 0.49745 0.50077 0.50412 0.51205 0.51982 Alpha virt. eigenvalues -- 0.52255 0.52594 0.53005 0.53902 0.54171 Alpha virt. eigenvalues -- 0.54505 0.55233 0.55532 0.55915 0.56285 Alpha virt. eigenvalues -- 0.57172 0.57623 0.58152 0.58693 0.59483 Alpha virt. eigenvalues -- 0.59675 0.60085 0.61118 0.61237 0.62027 Alpha virt. eigenvalues -- 0.62574 0.63065 0.63342 0.64092 0.64806 Alpha virt. eigenvalues -- 0.65252 0.66546 0.66871 0.67859 0.68283 Alpha virt. eigenvalues -- 0.68787 0.69738 0.70665 0.71034 0.71895 Alpha virt. eigenvalues -- 0.72736 0.73148 0.73491 0.74483 0.74891 Alpha virt. eigenvalues -- 0.75321 0.75981 0.76225 0.77456 0.77689 Alpha virt. eigenvalues -- 0.78103 0.78866 0.79587 0.79933 0.80403 Alpha virt. eigenvalues -- 0.80880 0.81578 0.81948 0.82264 0.82989 Alpha virt. eigenvalues -- 0.83441 0.84089 0.84875 0.85074 0.85585 Alpha virt. eigenvalues -- 0.86191 0.87185 0.87682 0.88052 0.88392 Alpha virt. eigenvalues -- 0.89337 0.89992 0.90490 0.90692 0.92068 Alpha virt. eigenvalues -- 0.92439 0.92710 0.92785 0.93553 0.94266 Alpha virt. eigenvalues -- 0.94506 0.95165 0.95488 0.95945 0.96557 Alpha virt. eigenvalues -- 0.97192 0.98164 0.98434 0.99067 0.99282 Alpha virt. eigenvalues -- 0.99912 1.00747 1.01054 1.01859 1.03091 Alpha virt. eigenvalues -- 1.03420 1.03699 1.03820 1.05854 1.05989 Alpha virt. eigenvalues -- 1.06216 1.06500 1.07037 1.07442 1.07915 Alpha virt. eigenvalues -- 1.08232 1.09187 1.10147 1.10641 1.11382 Alpha virt. eigenvalues -- 1.11428 1.13035 1.13342 1.13470 1.14119 Alpha virt. eigenvalues -- 1.14920 1.15291 1.16423 1.16519 1.17043 Alpha virt. eigenvalues -- 1.18064 1.18897 1.19630 1.20264 1.21563 Alpha virt. eigenvalues -- 1.21939 1.22110 1.23677 1.24176 1.25111 Alpha virt. eigenvalues -- 1.26077 1.26351 1.27037 1.27608 1.28597 Alpha virt. eigenvalues -- 1.29244 1.30102 1.31137 1.31195 1.31739 Alpha virt. eigenvalues -- 1.32651 1.33088 1.33653 1.34393 1.35528 Alpha virt. eigenvalues -- 1.36492 1.37087 1.38042 1.38881 1.39293 Alpha virt. eigenvalues -- 1.39983 1.40768 1.41599 1.42840 1.43222 Alpha virt. eigenvalues -- 1.43876 1.44064 1.44447 1.45076 1.46855 Alpha virt. eigenvalues -- 1.46957 1.47627 1.48189 1.48553 1.48858 Alpha virt. eigenvalues -- 1.50327 1.50855 1.51155 1.51978 1.52539 Alpha virt. eigenvalues -- 1.53024 1.53737 1.54665 1.55457 1.55946 Alpha virt. eigenvalues -- 1.56324 1.56841 1.57361 1.58320 1.59142 Alpha virt. eigenvalues -- 1.59530 1.59945 1.60276 1.61664 1.61904 Alpha virt. eigenvalues -- 1.62612 1.62959 1.63979 1.64358 1.64437 Alpha virt. eigenvalues -- 1.66104 1.66411 1.67001 1.67908 1.68574 Alpha virt. eigenvalues -- 1.68771 1.70223 1.70993 1.71829 1.72135 Alpha virt. eigenvalues -- 1.72583 1.73569 1.74267 1.75194 1.75534 Alpha virt. eigenvalues -- 1.75709 1.76531 1.77283 1.79058 1.79497 Alpha virt. eigenvalues -- 1.79673 1.80801 1.81601 1.82501 1.83401 Alpha virt. eigenvalues -- 1.83584 1.84474 1.85468 1.85630 1.86165 Alpha virt. eigenvalues -- 1.87199 1.87930 1.88893 1.89530 1.90280 Alpha virt. eigenvalues -- 1.91142 1.92693 1.92990 1.93575 1.93956 Alpha virt. eigenvalues -- 1.95257 1.96118 1.96730 1.97749 1.98483 Alpha virt. eigenvalues -- 1.99782 2.00472 2.01041 2.02032 2.03490 Alpha virt. eigenvalues -- 2.03663 2.05320 2.06128 2.06332 2.06892 Alpha virt. eigenvalues -- 2.08977 2.09288 2.10617 2.11011 2.11764 Alpha virt. eigenvalues -- 2.12251 2.14039 2.14777 2.15047 2.16170 Alpha virt. eigenvalues -- 2.16924 2.17749 2.18817 2.20063 2.20176 Alpha virt. eigenvalues -- 2.21563 2.22165 2.23542 2.24194 2.24651 Alpha virt. eigenvalues -- 2.26048 2.26246 2.27682 2.28107 2.29062 Alpha virt. eigenvalues -- 2.29736 2.29979 2.32126 2.33181 2.33659 Alpha virt. eigenvalues -- 2.34459 2.35930 2.36505 2.37360 2.38258 Alpha virt. eigenvalues -- 2.38958 2.39498 2.41393 2.42560 2.44673 Alpha virt. eigenvalues -- 2.46452 2.46986 2.48745 2.49985 2.50190 Alpha virt. eigenvalues -- 2.51082 2.51691 2.54640 2.56297 2.57286 Alpha virt. eigenvalues -- 2.59121 2.60204 2.60827 2.62492 2.64184 Alpha virt. eigenvalues -- 2.65914 2.66650 2.67500 2.69245 2.70917 Alpha virt. eigenvalues -- 2.71847 2.73621 2.74467 2.77071 2.79655 Alpha virt. eigenvalues -- 2.81557 2.82966 2.83629 2.84778 2.88681 Alpha virt. eigenvalues -- 2.90042 2.92304 2.94170 2.95560 2.96774 Alpha virt. eigenvalues -- 2.99739 3.00033 3.01407 3.03201 3.07684 Alpha virt. eigenvalues -- 3.09810 3.11046 3.12742 3.14704 3.16446 Alpha virt. eigenvalues -- 3.19452 3.20439 3.21930 3.22984 3.24847 Alpha virt. eigenvalues -- 3.26278 3.27001 3.28431 3.30358 3.32350 Alpha virt. eigenvalues -- 3.33935 3.35103 3.36870 3.36982 3.38150 Alpha virt. eigenvalues -- 3.39729 3.40149 3.42434 3.43584 3.44432 Alpha virt. eigenvalues -- 3.45970 3.46323 3.47727 3.48374 3.50597 Alpha virt. eigenvalues -- 3.50930 3.52416 3.53918 3.55430 3.55542 Alpha virt. eigenvalues -- 3.56656 3.57803 3.59516 3.59822 3.60391 Alpha virt. eigenvalues -- 3.61236 3.62557 3.63185 3.64507 3.66008 Alpha virt. eigenvalues -- 3.66661 3.68454 3.68799 3.70252 3.71146 Alpha virt. eigenvalues -- 3.72981 3.73194 3.74330 3.74928 3.75210 Alpha virt. eigenvalues -- 3.76497 3.77856 3.78751 3.78958 3.79973 Alpha virt. eigenvalues -- 3.82373 3.83447 3.83883 3.85371 3.86711 Alpha virt. eigenvalues -- 3.88227 3.88753 3.90390 3.91087 3.92016 Alpha virt. eigenvalues -- 3.92817 3.93610 3.95318 3.96009 3.97909 Alpha virt. eigenvalues -- 3.99925 4.00674 4.02012 4.03277 4.03993 Alpha virt. eigenvalues -- 4.06093 4.06250 4.07275 4.07748 4.08504 Alpha virt. eigenvalues -- 4.09585 4.10584 4.12063 4.13530 4.14700 Alpha virt. eigenvalues -- 4.15209 4.16186 4.17176 4.18060 4.19331 Alpha virt. eigenvalues -- 4.20386 4.21364 4.24088 4.25043 4.26959 Alpha virt. eigenvalues -- 4.27671 4.29818 4.31916 4.32416 4.33005 Alpha virt. eigenvalues -- 4.35085 4.35857 4.36736 4.38265 4.40567 Alpha virt. eigenvalues -- 4.41981 4.42672 4.43895 4.44461 4.45185 Alpha virt. eigenvalues -- 4.47194 4.49163 4.49687 4.52027 4.52720 Alpha virt. eigenvalues -- 4.54234 4.56354 4.56969 4.57497 4.57862 Alpha virt. eigenvalues -- 4.60238 4.60422 4.62537 4.63519 4.65035 Alpha virt. eigenvalues -- 4.66137 4.66655 4.67765 4.69064 4.69393 Alpha virt. eigenvalues -- 4.70071 4.70544 4.74655 4.76045 4.77577 Alpha virt. eigenvalues -- 4.79008 4.81190 4.81699 4.82850 4.83317 Alpha virt. eigenvalues -- 4.85464 4.88939 4.89810 4.90870 4.92929 Alpha virt. eigenvalues -- 4.94553 4.95285 4.97094 4.98141 4.99271 Alpha virt. eigenvalues -- 5.01177 5.02253 5.03507 5.04187 5.06170 Alpha virt. eigenvalues -- 5.08059 5.08618 5.09704 5.10885 5.12645 Alpha virt. eigenvalues -- 5.15104 5.15477 5.16210 5.18308 5.19453 Alpha virt. eigenvalues -- 5.20951 5.22401 5.23081 5.24145 5.25836 Alpha virt. eigenvalues -- 5.26622 5.27968 5.28823 5.30434 5.31622 Alpha virt. eigenvalues -- 5.33273 5.34754 5.35561 5.37665 5.39904 Alpha virt. eigenvalues -- 5.42704 5.44308 5.45493 5.47940 5.49133 Alpha virt. eigenvalues -- 5.49823 5.53803 5.56053 5.58734 5.59824 Alpha virt. eigenvalues -- 5.60342 5.62058 5.66281 5.68606 5.69555 Alpha virt. eigenvalues -- 5.70690 5.75789 5.78134 5.80093 5.82822 Alpha virt. eigenvalues -- 5.86064 5.86174 5.88618 5.92529 5.94708 Alpha virt. eigenvalues -- 5.97247 5.99160 6.00652 6.02010 6.04675 Alpha virt. eigenvalues -- 6.05503 6.07789 6.09990 6.12447 6.13272 Alpha virt. eigenvalues -- 6.14571 6.21924 6.26633 6.27780 6.29641 Alpha virt. eigenvalues -- 6.30930 6.33947 6.38734 6.39662 6.46792 Alpha virt. eigenvalues -- 6.49217 6.50211 6.52125 6.54192 6.56786 Alpha virt. eigenvalues -- 6.60337 6.62974 6.63553 6.65322 6.66299 Alpha virt. eigenvalues -- 6.68781 6.69725 6.71861 6.74392 6.75212 Alpha virt. eigenvalues -- 6.78873 6.80616 6.83460 6.85303 6.86655 Alpha virt. eigenvalues -- 6.91787 6.93898 6.95531 7.00344 7.02361 Alpha virt. eigenvalues -- 7.03634 7.06297 7.09521 7.13356 7.15182 Alpha virt. eigenvalues -- 7.21478 7.22784 7.25895 7.28408 7.30236 Alpha virt. eigenvalues -- 7.36188 7.37890 7.45663 7.50916 7.54416 Alpha virt. eigenvalues -- 7.66608 7.72903 7.87257 7.87746 8.02429 Alpha virt. eigenvalues -- 8.24278 8.36320 8.43321 13.79614 15.62484 Alpha virt. eigenvalues -- 15.91141 15.96957 17.48735 17.92190 18.03485 Alpha virt. eigenvalues -- 18.32657 18.61569 19.80339 Beta occ. eigenvalues -- -19.35957 -19.32637 -19.32258 -19.30208 -10.36250 Beta occ. eigenvalues -- -10.35419 -10.29518 -10.28251 -10.28249 -10.27830 Beta occ. eigenvalues -- -1.27634 -1.24917 -1.03880 -0.96508 -0.88427 Beta occ. eigenvalues -- -0.85906 -0.80225 -0.78330 -0.70661 -0.66586 Beta occ. eigenvalues -- -0.64388 -0.61606 -0.58271 -0.56727 -0.55432 Beta occ. eigenvalues -- -0.53739 -0.53211 -0.52612 -0.49295 -0.49018 Beta occ. eigenvalues -- -0.48078 -0.46405 -0.46175 -0.44646 -0.44245 Beta occ. eigenvalues -- -0.43687 -0.41643 -0.39779 -0.36658 -0.34274 Beta virt. eigenvalues -- -0.02738 0.02649 0.03383 0.03763 0.04223 Beta virt. eigenvalues -- 0.05118 0.05330 0.05709 0.05897 0.06790 Beta virt. eigenvalues -- 0.07557 0.07692 0.07941 0.09090 0.09535 Beta virt. eigenvalues -- 0.10064 0.10618 0.11108 0.11593 0.12186 Beta virt. eigenvalues -- 0.12413 0.12874 0.13167 0.13417 0.13968 Beta virt. eigenvalues -- 0.14203 0.14622 0.14853 0.15391 0.15564 Beta virt. eigenvalues -- 0.15926 0.17097 0.17621 0.18122 0.18361 Beta virt. eigenvalues -- 0.18818 0.19159 0.19484 0.19978 0.20242 Beta virt. eigenvalues -- 0.21082 0.21355 0.22072 0.22421 0.22813 Beta virt. eigenvalues -- 0.23293 0.23910 0.24010 0.24614 0.25050 Beta virt. eigenvalues -- 0.25378 0.26020 0.26684 0.26865 0.27271 Beta virt. eigenvalues -- 0.28176 0.28623 0.28992 0.29370 0.30111 Beta virt. eigenvalues -- 0.30332 0.30870 0.31201 0.31526 0.31710 Beta virt. eigenvalues -- 0.32236 0.33260 0.33403 0.33522 0.34154 Beta virt. eigenvalues -- 0.34911 0.35354 0.35843 0.36332 0.36621 Beta virt. eigenvalues -- 0.36863 0.37347 0.37509 0.38057 0.38455 Beta virt. eigenvalues -- 0.38657 0.38927 0.39685 0.40141 0.40450 Beta virt. eigenvalues -- 0.40521 0.41493 0.41792 0.42243 0.42501 Beta virt. eigenvalues -- 0.42826 0.43173 0.43544 0.44461 0.44572 Beta virt. eigenvalues -- 0.45286 0.45387 0.45820 0.46006 0.46639 Beta virt. eigenvalues -- 0.47223 0.47396 0.47640 0.48151 0.48692 Beta virt. eigenvalues -- 0.49049 0.49765 0.50107 0.50448 0.51220 Beta virt. eigenvalues -- 0.52037 0.52278 0.52633 0.53026 0.53916 Beta virt. eigenvalues -- 0.54209 0.54527 0.55249 0.55550 0.55949 Beta virt. eigenvalues -- 0.56330 0.57245 0.57651 0.58159 0.58747 Beta virt. eigenvalues -- 0.59517 0.59700 0.60097 0.61174 0.61263 Beta virt. eigenvalues -- 0.62051 0.62616 0.63090 0.63373 0.64110 Beta virt. eigenvalues -- 0.64879 0.65297 0.66579 0.66928 0.67889 Beta virt. eigenvalues -- 0.68301 0.68856 0.69882 0.70712 0.71054 Beta virt. eigenvalues -- 0.72105 0.72878 0.73232 0.73569 0.74554 Beta virt. eigenvalues -- 0.74990 0.75352 0.76017 0.76345 0.77493 Beta virt. eigenvalues -- 0.77715 0.78159 0.78899 0.79682 0.80056 Beta virt. eigenvalues -- 0.80423 0.80992 0.81672 0.82164 0.82313 Beta virt. eigenvalues -- 0.83030 0.83538 0.84144 0.84940 0.85155 Beta virt. eigenvalues -- 0.85612 0.86264 0.87326 0.87714 0.88083 Beta virt. eigenvalues -- 0.88517 0.89446 0.90018 0.90569 0.90741 Beta virt. eigenvalues -- 0.92179 0.92512 0.92713 0.92863 0.93614 Beta virt. eigenvalues -- 0.94350 0.94563 0.95227 0.95510 0.96000 Beta virt. eigenvalues -- 0.96683 0.97246 0.98251 0.98539 0.99109 Beta virt. eigenvalues -- 0.99378 0.99976 1.00790 1.01102 1.01883 Beta virt. eigenvalues -- 1.03115 1.03462 1.03756 1.03926 1.05946 Beta virt. eigenvalues -- 1.06018 1.06328 1.06583 1.07094 1.07593 Beta virt. eigenvalues -- 1.07946 1.08274 1.09295 1.10203 1.10737 Beta virt. eigenvalues -- 1.11453 1.11483 1.13055 1.13372 1.13557 Beta virt. eigenvalues -- 1.14133 1.14958 1.15368 1.16468 1.16589 Beta virt. eigenvalues -- 1.17051 1.18082 1.18941 1.19700 1.20306 Beta virt. eigenvalues -- 1.21609 1.21976 1.22122 1.23684 1.24278 Beta virt. eigenvalues -- 1.25140 1.26083 1.26370 1.27073 1.27639 Beta virt. eigenvalues -- 1.28651 1.29305 1.30144 1.31184 1.31224 Beta virt. eigenvalues -- 1.31806 1.32679 1.33102 1.33692 1.34434 Beta virt. eigenvalues -- 1.35593 1.36572 1.37101 1.38181 1.38921 Beta virt. eigenvalues -- 1.39318 1.40015 1.41044 1.41649 1.42980 Beta virt. eigenvalues -- 1.43287 1.44059 1.44126 1.44613 1.45162 Beta virt. eigenvalues -- 1.46887 1.47001 1.47641 1.48274 1.48607 Beta virt. eigenvalues -- 1.48929 1.50407 1.50896 1.51264 1.52136 Beta virt. eigenvalues -- 1.52582 1.53186 1.53820 1.54842 1.55542 Beta virt. eigenvalues -- 1.55997 1.56358 1.56929 1.57411 1.58369 Beta virt. eigenvalues -- 1.59169 1.59632 1.59978 1.60312 1.61696 Beta virt. eigenvalues -- 1.61940 1.62695 1.62994 1.64021 1.64424 Beta virt. eigenvalues -- 1.64629 1.66199 1.66503 1.67033 1.67958 Beta virt. eigenvalues -- 1.68632 1.68817 1.70254 1.71110 1.71943 Beta virt. eigenvalues -- 1.72237 1.72642 1.73613 1.74402 1.75270 Beta virt. eigenvalues -- 1.75559 1.75785 1.76574 1.77433 1.79150 Beta virt. eigenvalues -- 1.79626 1.79755 1.80887 1.81666 1.82581 Beta virt. eigenvalues -- 1.83476 1.83669 1.84544 1.85509 1.85677 Beta virt. eigenvalues -- 1.86216 1.87353 1.88008 1.88946 1.89631 Beta virt. eigenvalues -- 1.90386 1.91338 1.92758 1.93086 1.93699 Beta virt. eigenvalues -- 1.94148 1.95322 1.96175 1.96871 1.97946 Beta virt. eigenvalues -- 1.98563 1.99867 2.00749 2.01158 2.02156 Beta virt. eigenvalues -- 2.03601 2.03771 2.05498 2.06239 2.06482 Beta virt. eigenvalues -- 2.07039 2.09171 2.09460 2.10722 2.11311 Beta virt. eigenvalues -- 2.11894 2.12441 2.14189 2.14886 2.15114 Beta virt. eigenvalues -- 2.16407 2.17097 2.17928 2.19250 2.20129 Beta virt. eigenvalues -- 2.20803 2.22024 2.22730 2.23892 2.24370 Beta virt. eigenvalues -- 2.24883 2.26381 2.26675 2.27900 2.28334 Beta virt. eigenvalues -- 2.29324 2.29967 2.30133 2.32458 2.33442 Beta virt. eigenvalues -- 2.34151 2.34739 2.36253 2.36687 2.37911 Beta virt. eigenvalues -- 2.38457 2.39108 2.39668 2.41608 2.42887 Beta virt. eigenvalues -- 2.44760 2.46667 2.47160 2.48849 2.50126 Beta virt. eigenvalues -- 2.50432 2.51283 2.51869 2.54808 2.56541 Beta virt. eigenvalues -- 2.57530 2.59381 2.60632 2.60912 2.62719 Beta virt. eigenvalues -- 2.64449 2.66215 2.66925 2.67870 2.69432 Beta virt. eigenvalues -- 2.71021 2.71961 2.73867 2.74768 2.77281 Beta virt. eigenvalues -- 2.79979 2.81629 2.83224 2.83753 2.84868 Beta virt. eigenvalues -- 2.88920 2.90268 2.92492 2.94315 2.95656 Beta virt. eigenvalues -- 2.96910 2.99997 3.00198 3.01760 3.03537 Beta virt. eigenvalues -- 3.07914 3.10034 3.11209 3.12976 3.14904 Beta virt. eigenvalues -- 3.16565 3.19617 3.20647 3.22027 3.23142 Beta virt. eigenvalues -- 3.24988 3.26872 3.27307 3.28458 3.30824 Beta virt. eigenvalues -- 3.32439 3.34097 3.35235 3.36945 3.37142 Beta virt. eigenvalues -- 3.38270 3.39835 3.40309 3.42678 3.43620 Beta virt. eigenvalues -- 3.44549 3.46086 3.46474 3.48037 3.48463 Beta virt. eigenvalues -- 3.50644 3.50985 3.52507 3.53980 3.55543 Beta virt. eigenvalues -- 3.55598 3.56818 3.57913 3.59557 3.59857 Beta virt. eigenvalues -- 3.60463 3.61283 3.62592 3.63309 3.64566 Beta virt. eigenvalues -- 3.66068 3.66722 3.68531 3.68874 3.70282 Beta virt. eigenvalues -- 3.71197 3.73053 3.73230 3.74368 3.74982 Beta virt. eigenvalues -- 3.75254 3.76544 3.77890 3.78854 3.79060 Beta virt. eigenvalues -- 3.80004 3.82437 3.83476 3.83998 3.85477 Beta virt. eigenvalues -- 3.86756 3.88331 3.88838 3.90482 3.91213 Beta virt. eigenvalues -- 3.92064 3.92911 3.93705 3.95357 3.96066 Beta virt. eigenvalues -- 3.98010 3.99996 4.00784 4.02041 4.03340 Beta virt. eigenvalues -- 4.04065 4.06135 4.06314 4.07319 4.07831 Beta virt. eigenvalues -- 4.08574 4.09630 4.10678 4.12087 4.13586 Beta virt. eigenvalues -- 4.14758 4.15304 4.16242 4.17205 4.18106 Beta virt. eigenvalues -- 4.19364 4.20410 4.21546 4.24167 4.25106 Beta virt. eigenvalues -- 4.27000 4.27721 4.29905 4.32114 4.32468 Beta virt. eigenvalues -- 4.33050 4.35219 4.36014 4.36802 4.38541 Beta virt. eigenvalues -- 4.40676 4.42067 4.42755 4.44119 4.44638 Beta virt. eigenvalues -- 4.45395 4.47283 4.49231 4.49890 4.52180 Beta virt. eigenvalues -- 4.52891 4.54555 4.56499 4.57028 4.57636 Beta virt. eigenvalues -- 4.57978 4.60270 4.60672 4.62632 4.63713 Beta virt. eigenvalues -- 4.65104 4.66190 4.67148 4.67856 4.69109 Beta virt. eigenvalues -- 4.69429 4.70808 4.72081 4.74804 4.76448 Beta virt. eigenvalues -- 4.78156 4.79334 4.81290 4.81871 4.83042 Beta virt. eigenvalues -- 4.83387 4.85796 4.89301 4.89896 4.91155 Beta virt. eigenvalues -- 4.93032 4.94701 4.95408 4.97521 4.98353 Beta virt. eigenvalues -- 4.99394 5.01328 5.02321 5.03558 5.04203 Beta virt. eigenvalues -- 5.06317 5.08186 5.08711 5.09772 5.10896 Beta virt. eigenvalues -- 5.12760 5.15145 5.15508 5.16284 5.18385 Beta virt. eigenvalues -- 5.19526 5.21031 5.22482 5.23147 5.24180 Beta virt. eigenvalues -- 5.25868 5.26657 5.28031 5.28937 5.30509 Beta virt. eigenvalues -- 5.31687 5.33377 5.34804 5.35586 5.37706 Beta virt. eigenvalues -- 5.39926 5.42747 5.44363 5.45521 5.47953 Beta virt. eigenvalues -- 5.49218 5.49867 5.53894 5.56132 5.58779 Beta virt. eigenvalues -- 5.59900 5.60418 5.62163 5.66349 5.68659 Beta virt. eigenvalues -- 5.69574 5.70791 5.75954 5.78393 5.80212 Beta virt. eigenvalues -- 5.83380 5.86174 5.86597 5.88803 5.92698 Beta virt. eigenvalues -- 5.94745 5.97369 5.99448 6.01026 6.02306 Beta virt. eigenvalues -- 6.05060 6.06086 6.08222 6.10351 6.12629 Beta virt. eigenvalues -- 6.14190 6.15379 6.22116 6.28181 6.28928 Beta virt. eigenvalues -- 6.31837 6.34220 6.35035 6.39181 6.41017 Beta virt. eigenvalues -- 6.46919 6.50216 6.50374 6.53134 6.55249 Beta virt. eigenvalues -- 6.57408 6.60719 6.63744 6.64891 6.65793 Beta virt. eigenvalues -- 6.67964 6.69687 6.70642 6.72217 6.74837 Beta virt. eigenvalues -- 6.75794 6.79589 6.80779 6.86143 6.88779 Beta virt. eigenvalues -- 6.90665 6.91866 6.94710 6.96280 7.00402 Beta virt. eigenvalues -- 7.02687 7.05626 7.08912 7.11640 7.13476 Beta virt. eigenvalues -- 7.15359 7.22908 7.23392 7.28704 7.29257 Beta virt. eigenvalues -- 7.30963 7.36554 7.40659 7.46897 7.51730 Beta virt. eigenvalues -- 7.56480 7.66873 7.72937 7.87445 7.88624 Beta virt. eigenvalues -- 8.03685 8.24298 8.36339 8.44330 13.82402 Beta virt. eigenvalues -- 15.62485 15.92370 15.97088 17.48740 17.92198 Beta virt. eigenvalues -- 18.03517 18.32662 18.61579 19.80374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419697 0.478172 -0.002529 -0.016450 -0.140858 -0.017207 2 C 0.478172 7.264312 0.371834 0.550117 -0.662474 -0.243622 3 H -0.002529 0.371834 0.382762 -0.003937 0.014924 -0.035454 4 H -0.016450 0.550117 -0.003937 0.445994 -0.112476 -0.014930 5 C -0.140858 -0.662474 0.014924 -0.112476 8.506170 -1.299514 6 C -0.017207 -0.243622 -0.035454 -0.014930 -1.299514 7.058314 7 H -0.032422 -0.179244 -0.004499 -0.016862 -0.146342 0.300994 8 C 0.008225 0.023959 0.005479 0.004138 -0.032006 -0.233432 9 H 0.000044 -0.000063 0.000865 0.000558 0.059619 -0.023097 10 H 0.000263 -0.000826 0.001015 0.000385 0.052683 -0.195641 11 C 0.000201 0.002467 0.001394 0.000372 -0.021551 0.020131 12 H -0.000029 0.000707 -0.000044 0.000239 0.010613 -0.018241 13 H 0.000123 0.000732 -0.000047 0.000051 0.003199 -0.004650 14 H 0.000102 0.000970 0.000209 -0.000080 -0.005434 0.003572 15 C 0.007651 -0.172117 -0.025231 -0.077412 -0.965965 0.024924 16 H -0.003671 -0.030580 -0.007246 0.002189 0.046860 -0.019418 17 H 0.000946 0.008924 0.002815 -0.007057 -0.131373 -0.084445 18 H 0.001375 -0.065822 -0.005115 -0.014068 -0.189210 0.076486 19 O 0.030767 0.076429 0.000150 -0.001101 -0.518893 0.120787 20 O 0.010275 0.069006 -0.002133 0.008244 -0.327476 0.007699 21 O -0.009941 -0.004781 0.024417 -0.001529 -0.017365 -0.214310 22 O 0.017187 -0.012861 -0.031825 0.000477 0.072250 -0.173074 23 H 0.001334 0.002870 0.003273 -0.001095 -0.034263 0.028199 7 8 9 10 11 12 1 H -0.032422 0.008225 0.000044 0.000263 0.000201 -0.000029 2 C -0.179244 0.023959 -0.000063 -0.000826 0.002467 0.000707 3 H -0.004499 0.005479 0.000865 0.001015 0.001394 -0.000044 4 H -0.016862 0.004138 0.000558 0.000385 0.000372 0.000239 5 C -0.146342 -0.032006 0.059619 0.052683 -0.021551 0.010613 6 C 0.300994 -0.233432 -0.023097 -0.195641 0.020131 -0.018241 7 H 0.844979 -0.181831 -0.008487 -0.010071 -0.057454 -0.007915 8 C -0.181831 6.367298 0.368646 0.512407 -0.163662 0.002960 9 H -0.008487 0.368646 0.393831 -0.005222 -0.051977 0.002624 10 H -0.010071 0.512407 -0.005222 0.593695 -0.061374 -0.017753 11 C -0.057454 -0.163662 -0.051977 -0.061374 6.238345 0.398901 12 H -0.007915 0.002960 0.002624 -0.017753 0.398901 0.364144 13 H -0.014076 -0.006592 -0.006481 -0.006871 0.402535 0.018757 14 H -0.003214 -0.044154 -0.010890 -0.002008 0.435378 -0.015355 15 C 0.086625 -0.058354 -0.042719 -0.052334 -0.015678 -0.001184 16 H 0.007515 -0.000945 -0.001942 -0.010667 0.000822 0.000178 17 H 0.008436 0.000730 -0.002260 -0.011577 -0.005515 -0.000335 18 H 0.005190 -0.003489 -0.003859 0.000677 -0.000699 -0.000139 19 O 0.004768 -0.017686 -0.039240 -0.012491 0.003840 0.000093 20 O -0.006762 0.000316 0.009847 0.001882 0.000108 -0.000033 21 O -0.095371 0.069567 -0.001773 0.022747 -0.004514 -0.009758 22 O 0.015759 0.010629 -0.002186 0.000480 0.000887 -0.001007 23 H 0.010337 -0.003806 0.000382 -0.002827 0.001882 0.002389 13 14 15 16 17 18 1 H 0.000123 0.000102 0.007651 -0.003671 0.000946 0.001375 2 C 0.000732 0.000970 -0.172117 -0.030580 0.008924 -0.065822 3 H -0.000047 0.000209 -0.025231 -0.007246 0.002815 -0.005115 4 H 0.000051 -0.000080 -0.077412 0.002189 -0.007057 -0.014068 5 C 0.003199 -0.005434 -0.965965 0.046860 -0.131373 -0.189210 6 C -0.004650 0.003572 0.024924 -0.019418 -0.084445 0.076486 7 H -0.014076 -0.003214 0.086625 0.007515 0.008436 0.005190 8 C -0.006592 -0.044154 -0.058354 -0.000945 0.000730 -0.003489 9 H -0.006481 -0.010890 -0.042719 -0.001942 -0.002260 -0.003859 10 H -0.006871 -0.002008 -0.052334 -0.010667 -0.011577 0.000677 11 C 0.402535 0.435378 -0.015678 0.000822 -0.005515 -0.000699 12 H 0.018757 -0.015355 -0.001184 0.000178 -0.000335 -0.000139 13 H 0.377946 -0.009379 0.001653 0.000174 -0.000130 0.000148 14 H -0.009379 0.382185 0.000675 -0.000323 0.000249 -0.000034 15 C 0.001653 0.000675 7.174691 0.344664 0.480375 0.523283 16 H 0.000174 -0.000323 0.344664 0.363582 -0.023072 0.007099 17 H -0.000130 0.000249 0.480375 -0.023072 0.470925 -0.019890 18 H 0.000148 -0.000034 0.523283 0.007099 -0.019890 0.430842 19 O -0.000322 -0.000024 0.124528 -0.001239 0.037829 0.007310 20 O 0.000073 -0.000067 0.045094 0.000468 0.002668 0.039588 21 O 0.001091 0.004256 0.038657 0.020310 0.004366 0.002478 22 O -0.000396 -0.000060 -0.007558 0.001766 -0.000591 -0.000810 23 H -0.001363 0.000143 0.001613 -0.000348 0.000447 -0.000113 19 20 21 22 23 1 H 0.030767 0.010275 -0.009941 0.017187 0.001334 2 C 0.076429 0.069006 -0.004781 -0.012861 0.002870 3 H 0.000150 -0.002133 0.024417 -0.031825 0.003273 4 H -0.001101 0.008244 -0.001529 0.000477 -0.001095 5 C -0.518893 -0.327476 -0.017365 0.072250 -0.034263 6 C 0.120787 0.007699 -0.214310 -0.173074 0.028199 7 H 0.004768 -0.006762 -0.095371 0.015759 0.010337 8 C -0.017686 0.000316 0.069567 0.010629 -0.003806 9 H -0.039240 0.009847 -0.001773 -0.002186 0.000382 10 H -0.012491 0.001882 0.022747 0.000480 -0.002827 11 C 0.003840 0.000108 -0.004514 0.000887 0.001882 12 H 0.000093 -0.000033 -0.009758 -0.001007 0.002389 13 H -0.000322 0.000073 0.001091 -0.000396 -0.001363 14 H -0.000024 -0.000067 0.004256 -0.000060 0.000143 15 C 0.124528 0.045094 0.038657 -0.007558 0.001613 16 H -0.001239 0.000468 0.020310 0.001766 -0.000348 17 H 0.037829 0.002668 0.004366 -0.000591 0.000447 18 H 0.007310 0.039588 0.002478 -0.000810 -0.000113 19 O 8.768837 -0.281593 0.014655 0.001082 0.000268 20 O -0.281593 8.904559 -0.002387 0.000360 -0.000047 21 O 0.014655 -0.002387 8.879642 -0.185361 0.014665 22 O 0.001082 0.000360 -0.185361 8.504272 0.094392 23 H 0.000268 -0.000047 0.014665 0.094392 0.751697 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002089 -0.025798 0.000347 -0.003957 0.014897 0.007617 2 C -0.025798 0.019162 0.023372 0.001542 0.085237 -0.094366 3 H 0.000347 0.023372 -0.003009 0.004962 -0.011881 -0.005204 4 H -0.003957 0.001542 0.004962 -0.003404 0.005874 -0.013502 5 C 0.014897 0.085237 -0.011881 0.005874 -0.024159 -0.080834 6 C 0.007617 -0.094366 -0.005204 -0.013502 -0.080834 0.152790 7 H 0.004493 -0.005273 -0.003644 -0.001158 -0.080675 0.028979 8 C -0.000727 -0.002686 0.000493 0.000037 -0.005085 -0.014668 9 H -0.000156 -0.003298 -0.000142 -0.000119 -0.001269 -0.004148 10 H -0.000023 -0.000241 0.000084 -0.000135 -0.002944 0.000842 11 C -0.000088 0.000765 0.000310 -0.000013 0.002799 0.008353 12 H -0.000035 -0.000044 0.000085 -0.000021 0.001016 -0.000611 13 H 0.000052 0.000339 0.000107 -0.000042 0.001580 -0.002353 14 H -0.000019 -0.000022 -0.000017 0.000019 0.000065 0.002025 15 C 0.002881 0.041932 -0.005162 0.009229 0.049575 -0.001036 16 H 0.000021 -0.008414 0.000170 -0.001246 -0.005778 0.002564 17 H 0.000125 0.017587 0.000480 0.001978 0.000950 -0.006071 18 H 0.000425 -0.009662 -0.001435 -0.000935 0.007028 0.007312 19 O 0.001879 -0.056420 0.000226 -0.009149 0.044626 0.031987 20 O -0.004716 0.014760 0.001702 0.006758 -0.017337 -0.002843 21 O 0.000221 0.001382 -0.000620 0.000341 0.001439 -0.000127 22 O -0.000135 0.000162 0.000510 -0.000094 0.001163 -0.002168 23 H 0.000121 0.000054 -0.000171 0.000002 -0.001428 0.000527 7 8 9 10 11 12 1 H 0.004493 -0.000727 -0.000156 -0.000023 -0.000088 -0.000035 2 C -0.005273 -0.002686 -0.003298 -0.000241 0.000765 -0.000044 3 H -0.003644 0.000493 -0.000142 0.000084 0.000310 0.000085 4 H -0.001158 0.000037 -0.000119 -0.000135 -0.000013 -0.000021 5 C -0.080675 -0.005085 -0.001269 -0.002944 0.002799 0.001016 6 C 0.028979 -0.014668 -0.004148 0.000842 0.008353 -0.000611 7 H 0.063448 0.018425 0.008817 0.002688 -0.018922 -0.003146 8 C 0.018425 0.027124 0.002468 0.002054 -0.024610 -0.003715 9 H 0.008817 0.002468 0.006279 -0.000798 -0.008250 -0.001523 10 H 0.002688 0.002054 -0.000798 0.000689 -0.000650 -0.000572 11 C -0.018922 -0.024610 -0.008250 -0.000650 0.025809 0.004224 12 H -0.003146 -0.003715 -0.001523 -0.000572 0.004224 0.001287 13 H -0.006910 -0.008017 -0.002795 -0.000538 0.009461 0.002763 14 H 0.000632 0.002127 0.001117 0.000615 -0.003781 -0.000853 15 C -0.009167 0.005546 0.004275 0.000112 0.002000 0.000652 16 H 0.001554 -0.000335 0.000291 0.000679 -0.000406 -0.000046 17 H -0.004336 0.001547 -0.000832 -0.001371 0.001000 0.000290 18 H 0.000969 0.000353 0.000305 0.000198 0.000059 0.000009 19 O 0.007128 0.001310 -0.000583 -0.000056 0.001085 0.000153 20 O -0.000819 -0.000546 0.001554 0.000410 -0.000339 -0.000057 21 O -0.002317 -0.000506 -0.000449 -0.001048 0.001030 0.000262 22 O -0.000863 -0.000385 -0.000199 -0.000181 0.000532 0.000124 23 H 0.001389 0.000125 0.000062 0.000084 -0.000295 -0.000104 13 14 15 16 17 18 1 H 0.000052 -0.000019 0.002881 0.000021 0.000125 0.000425 2 C 0.000339 -0.000022 0.041932 -0.008414 0.017587 -0.009662 3 H 0.000107 -0.000017 -0.005162 0.000170 0.000480 -0.001435 4 H -0.000042 0.000019 0.009229 -0.001246 0.001978 -0.000935 5 C 0.001580 0.000065 0.049575 -0.005778 0.000950 0.007028 6 C -0.002353 0.002025 -0.001036 0.002564 -0.006071 0.007312 7 H -0.006910 0.000632 -0.009167 0.001554 -0.004336 0.000969 8 C -0.008017 0.002127 0.005546 -0.000335 0.001547 0.000353 9 H -0.002795 0.001117 0.004275 0.000291 -0.000832 0.000305 10 H -0.000538 0.000615 0.000112 0.000679 -0.001371 0.000198 11 C 0.009461 -0.003781 0.002000 -0.000406 0.001000 0.000059 12 H 0.002763 -0.000853 0.000652 -0.000046 0.000290 0.000009 13 H 0.007362 -0.002088 0.000199 -0.000084 0.000148 0.000038 14 H -0.002088 0.000606 -0.000175 0.000012 -0.000050 -0.000023 15 C 0.000199 -0.000175 -0.064705 0.011483 -0.015024 -0.005761 16 H -0.000084 0.000012 0.011483 -0.005151 0.000693 0.003724 17 H 0.000148 -0.000050 -0.015024 0.000693 0.012889 -0.009566 18 H 0.000038 -0.000023 -0.005761 0.003724 -0.009566 0.005893 19 O 0.000292 -0.000146 -0.026540 -0.000338 0.008832 -0.006191 20 O -0.000099 0.000019 0.000871 0.001348 -0.010654 0.005944 21 O 0.000314 -0.000027 -0.000948 -0.000049 0.000506 -0.000328 22 O 0.000238 -0.000015 0.001192 -0.000087 0.000275 -0.000022 23 H -0.000127 0.000009 -0.000350 0.000022 -0.000052 -0.000008 19 20 21 22 23 1 H 0.001879 -0.004716 0.000221 -0.000135 0.000121 2 C -0.056420 0.014760 0.001382 0.000162 0.000054 3 H 0.000226 0.001702 -0.000620 0.000510 -0.000171 4 H -0.009149 0.006758 0.000341 -0.000094 0.000002 5 C 0.044626 -0.017337 0.001439 0.001163 -0.001428 6 C 0.031987 -0.002843 -0.000127 -0.002168 0.000527 7 H 0.007128 -0.000819 -0.002317 -0.000863 0.001389 8 C 0.001310 -0.000546 -0.000506 -0.000385 0.000125 9 H -0.000583 0.001554 -0.000449 -0.000199 0.000062 10 H -0.000056 0.000410 -0.001048 -0.000181 0.000084 11 C 0.001085 -0.000339 0.001030 0.000532 -0.000295 12 H 0.000153 -0.000057 0.000262 0.000124 -0.000104 13 H 0.000292 -0.000099 0.000314 0.000238 -0.000127 14 H -0.000146 0.000019 -0.000027 -0.000015 0.000009 15 C -0.026540 0.000871 -0.000948 0.001192 -0.000350 16 H -0.000338 0.001348 -0.000049 -0.000087 0.000022 17 H 0.008832 -0.010654 0.000506 0.000275 -0.000052 18 H -0.006191 0.005944 -0.000328 -0.000022 -0.000008 19 O 0.464794 -0.174161 0.000983 -0.000124 0.000074 20 O -0.174161 0.890130 -0.000692 0.000058 -0.000020 21 O 0.000983 -0.000692 -0.000221 0.000182 -0.000125 22 O -0.000124 0.000058 0.000182 0.000107 0.000047 23 H 0.000074 -0.000020 -0.000125 0.000047 0.000094 Mulliken charges and spin densities: 1 2 1 H 0.246742 -0.000485 2 C -1.478108 0.000070 3 H 0.308922 0.001563 4 H 0.254232 -0.003034 5 C 1.838882 -0.015142 6 C 0.935927 0.015064 7 H 0.479946 0.001291 8 C -0.628398 0.000328 9 H 0.363779 0.000609 10 H 0.203429 -0.000101 11 C -1.124840 0.000072 12 H 0.270187 0.000141 13 H 0.243825 -0.000161 14 H 0.263282 0.000031 15 C -1.435881 0.001080 16 H 0.303821 0.000627 17 H 0.267535 -0.000658 18 H 0.208771 -0.001674 19 O -0.318757 0.289661 20 O -0.479691 0.711269 21 O -0.549763 -0.000796 22 O -0.303813 0.000317 23 H 0.129971 -0.000073 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.668211 -0.001886 5 C 1.838882 -0.015142 6 C 1.415872 0.016354 8 C -0.061190 0.000836 11 C -0.347545 0.000083 15 C -0.655755 -0.000625 19 O -0.318757 0.289661 20 O -0.479691 0.711269 21 O -0.549763 -0.000796 22 O -0.173842 0.000244 Electronic spatial extent (au): = 1622.7947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7632 Y= 0.4283 Z= 0.2213 Tot= 2.8050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5638 YY= -62.2718 ZZ= -60.7361 XY= -2.7665 XZ= -5.2116 YZ= -3.2135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7066 YY= -0.4146 ZZ= 1.1211 XY= -2.7665 XZ= -5.2116 YZ= -3.2135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.2387 YYY= 1.8026 ZZZ= -4.5032 XYY= 7.8931 XXY= 22.4362 XXZ= -1.4358 XZZ= 0.5216 YZZ= 3.3373 YYZ= -1.4334 XYZ= -2.1247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.1843 YYYY= -653.2577 ZZZZ= -270.6567 XXXY= 47.4936 XXXZ= -22.1887 YYYX= 35.7850 YYYZ= -7.3205 ZZZX= 6.3478 ZZZY= 0.0399 XXYY= -275.6671 XXZZ= -233.5094 YYZZ= -152.6873 XXYZ= -22.5539 YYXZ= -8.7972 ZZXY= 9.9180 N-N= 6.110554221840D+02 E-N=-2.479982562198D+03 KE= 5.340817580802D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.97081 -0.34641 -0.32383 2 C(13) 0.00338 3.80114 1.35634 1.26793 3 H(1) -0.00032 -1.43957 -0.51368 -0.48019 4 H(1) -0.00019 -0.84956 -0.30314 -0.28338 5 C(13) -0.00907 -10.19971 -3.63951 -3.40226 6 C(13) -0.00157 -1.76342 -0.62923 -0.58821 7 H(1) -0.00003 -0.12899 -0.04603 -0.04303 8 C(13) 0.00038 0.42751 0.15255 0.14260 9 H(1) 0.00017 0.75584 0.26970 0.25212 10 H(1) 0.00004 0.18910 0.06748 0.06308 11 C(13) 0.00002 0.02206 0.00787 0.00736 12 H(1) 0.00006 0.27413 0.09782 0.09144 13 H(1) 0.00001 0.04296 0.01533 0.01433 14 H(1) 0.00000 0.02076 0.00741 0.00692 15 C(13) 0.00263 2.95148 1.05316 0.98451 16 H(1) -0.00048 -2.16062 -0.77096 -0.72070 17 H(1) -0.00025 -1.11129 -0.39654 -0.37069 18 H(1) -0.00003 -0.12620 -0.04503 -0.04210 19 O(17) 0.03964 -24.03086 -8.57481 -8.01583 20 O(17) 0.03987 -24.17129 -8.62492 -8.06267 21 O(17) -0.00044 0.26844 0.09579 0.08954 22 O(17) 0.00005 -0.03078 -0.01098 -0.01027 23 H(1) 0.00000 -0.00173 -0.00062 -0.00058 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003669 0.007204 -0.003535 2 Atom -0.004007 0.019295 -0.015288 3 Atom -0.001655 0.004220 -0.002565 4 Atom -0.005895 0.014114 -0.008219 5 Atom -0.000024 0.002305 -0.002280 6 Atom 0.007685 -0.003656 -0.004028 7 Atom 0.007686 -0.003326 -0.004360 8 Atom 0.006250 -0.003069 -0.003180 9 Atom 0.007457 -0.002379 -0.005078 10 Atom 0.002573 -0.002266 -0.000307 11 Atom 0.002649 -0.001289 -0.001360 12 Atom 0.001721 -0.000869 -0.000852 13 Atom 0.002353 -0.001189 -0.001164 14 Atom 0.001488 -0.000623 -0.000865 15 Atom -0.006591 -0.011576 0.018167 16 Atom -0.001134 -0.001430 0.002564 17 Atom -0.002774 -0.005560 0.008334 18 Atom -0.005399 -0.003749 0.009148 19 Atom -0.817839 0.301677 0.516162 20 Atom -1.463483 0.526996 0.936487 21 Atom -0.002069 0.001343 0.000726 22 Atom 0.000896 0.000424 -0.001321 23 Atom 0.000960 -0.000084 -0.000875 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004506 -0.001345 -0.003878 2 Atom -0.008230 0.002181 0.000856 3 Atom 0.002869 0.001491 0.002719 4 Atom 0.000775 -0.000219 0.004453 5 Atom 0.008268 0.006363 0.007188 6 Atom 0.005905 0.002786 0.000498 7 Atom 0.004287 -0.002257 -0.001044 8 Atom 0.000172 0.003382 0.000343 9 Atom -0.005962 0.003310 -0.001689 10 Atom -0.000535 0.002833 -0.000349 11 Atom -0.000565 0.000207 -0.000070 12 Atom 0.000041 0.000270 0.000001 13 Atom -0.000675 -0.000656 0.000101 14 Atom -0.000807 0.000305 -0.000111 15 Atom 0.002950 -0.002298 0.005768 16 Atom 0.002168 0.002986 0.003329 17 Atom -0.000384 0.006252 -0.000931 18 Atom 0.000502 0.001478 0.008062 19 Atom -0.176027 0.237823 -1.190297 20 Atom -0.365925 0.400058 -2.205631 21 Atom 0.000555 -0.001021 0.000858 22 Atom 0.001900 0.000278 0.000012 23 Atom 0.001165 0.000026 0.000026 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.827 -1.009 -0.943 0.9283 -0.3616 -0.0872 1 H(1) Bbb -0.0048 -2.545 -0.908 -0.849 0.1830 0.2399 0.9534 Bcc 0.0101 5.371 1.917 1.792 0.3238 0.9009 -0.2889 Baa -0.0159 -2.131 -0.760 -0.711 -0.2322 -0.0779 0.9695 2 C(13) Bbb -0.0060 -0.809 -0.289 -0.270 0.9245 0.2922 0.2449 Bcc 0.0219 2.940 1.049 0.981 -0.3023 0.9532 0.0042 Baa -0.0037 -1.996 -0.712 -0.666 -0.4319 -0.1482 0.8897 3 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 0.8233 -0.4676 0.3218 Bcc 0.0064 3.438 1.227 1.147 0.3684 0.8714 0.3240 Baa -0.0091 -4.863 -1.735 -1.622 0.1121 -0.1907 0.9752 4 H(1) Bbb -0.0059 -3.137 -1.119 -1.046 0.9931 -0.0125 -0.1166 Bcc 0.0150 8.000 2.855 2.668 0.0344 0.9816 0.1880 Baa -0.0077 -1.029 -0.367 -0.343 -0.4409 -0.2548 0.8606 5 C(13) Bbb -0.0072 -0.966 -0.345 -0.322 -0.6902 0.7092 -0.1436 Bcc 0.0149 1.995 0.712 0.665 0.5738 0.6573 0.4885 Baa -0.0064 -0.857 -0.306 -0.286 -0.4197 0.8507 0.3165 6 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 -0.0367 -0.3643 0.9305 Bcc 0.0107 1.438 0.513 0.480 0.9069 0.3790 0.1841 Baa -0.0050 -2.694 -0.961 -0.899 -0.1151 0.7084 0.6963 7 H(1) Bbb -0.0045 -2.426 -0.866 -0.809 0.3484 -0.6277 0.6962 Bcc 0.0096 5.120 1.827 1.708 0.9303 0.3227 -0.1745 Baa -0.0043 -0.581 -0.207 -0.194 -0.2944 -0.2136 0.9315 8 C(13) Bbb -0.0030 -0.405 -0.144 -0.135 -0.0895 0.9766 0.1956 Bcc 0.0073 0.985 0.352 0.329 0.9515 0.0258 0.3066 Baa -0.0059 -3.173 -1.132 -1.058 -0.1366 0.2280 0.9640 9 H(1) Bbb -0.0052 -2.760 -0.985 -0.921 0.4530 0.8798 -0.1439 Bcc 0.0111 5.933 2.117 1.979 0.8810 -0.4171 0.2235 Baa -0.0023 -1.242 -0.443 -0.414 0.0486 0.9935 0.1034 10 H(1) Bbb -0.0020 -1.090 -0.389 -0.364 -0.5272 -0.0624 0.8474 Bcc 0.0044 2.333 0.832 0.778 0.8483 -0.0957 0.5207 Baa -0.0014 -0.189 -0.068 -0.063 0.0597 0.6918 0.7197 11 C(13) Bbb -0.0013 -0.178 -0.064 -0.059 0.1366 0.7085 -0.6924 Bcc 0.0027 0.368 0.131 0.123 0.9888 -0.1396 0.0522 Baa -0.0009 -0.470 -0.168 -0.157 -0.1034 0.2893 0.9516 12 H(1) Bbb -0.0009 -0.464 -0.165 -0.155 0.0150 0.9571 -0.2893 Bcc 0.0017 0.934 0.333 0.311 0.9945 0.0157 0.1033 Baa -0.0013 -0.706 -0.252 -0.235 0.2349 0.8818 0.4089 13 H(1) Bbb -0.0013 -0.679 -0.242 -0.226 0.0807 -0.4369 0.8959 Bcc 0.0026 1.384 0.494 0.462 0.9687 -0.1775 -0.1738 Baa -0.0009 -0.485 -0.173 -0.162 0.0598 0.5035 0.8619 14 H(1) Bbb -0.0009 -0.476 -0.170 -0.159 0.3354 0.8031 -0.4925 Bcc 0.0018 0.961 0.343 0.320 0.9402 -0.3185 0.1209 Baa -0.0141 -1.897 -0.677 -0.633 -0.4069 0.8938 -0.1885 15 C(13) Bbb -0.0052 -0.701 -0.250 -0.234 0.9110 0.4122 -0.0121 Bcc 0.0194 2.598 0.927 0.867 -0.0669 0.1767 0.9820 Baa -0.0035 -1.894 -0.676 -0.632 -0.4801 0.8474 -0.2269 16 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 0.7562 0.2687 -0.5966 Bcc 0.0063 3.345 1.194 1.116 0.4446 0.4580 0.7698 Baa -0.0056 -3.008 -1.073 -1.003 -0.4242 0.8710 0.2479 17 H(1) Bbb -0.0056 -2.969 -1.060 -0.991 0.8080 0.4877 -0.3308 Bcc 0.0112 5.978 2.133 1.994 0.4090 -0.0599 0.9106 Baa -0.0076 -4.077 -1.455 -1.360 0.0880 0.8949 -0.4375 18 H(1) Bbb -0.0055 -2.941 -1.049 -0.981 0.9926 -0.1155 -0.0366 Bcc 0.0132 7.017 2.504 2.341 0.0832 0.4310 0.8985 Baa -0.8648 62.574 22.328 20.872 0.9265 -0.1910 -0.3242 19 O(17) Bbb -0.7745 56.044 19.998 18.694 0.3570 0.7185 0.5969 Bcc 1.6393 -118.618 -42.326 -39.567 0.1189 -0.6687 0.7339 Baa -1.5292 110.650 39.483 36.909 0.9925 0.0962 -0.0750 20 O(17) Bbb -1.4834 107.334 38.300 35.803 -0.0204 0.7372 0.6753 Bcc 3.0125 -217.984 -77.782 -72.712 0.1202 -0.6688 0.7337 Baa -0.0026 0.186 0.066 0.062 0.9187 -0.2045 0.3380 21 O(17) Bbb 0.0006 -0.045 -0.016 -0.015 -0.3930 -0.5605 0.7290 Bcc 0.0020 -0.141 -0.050 -0.047 -0.0403 0.8025 0.5953 Baa -0.0015 0.107 0.038 0.036 -0.4452 0.4411 0.7792 22 O(17) Bbb -0.0011 0.081 0.029 0.027 0.4893 -0.6090 0.6243 Bcc 0.0026 -0.187 -0.067 -0.062 0.7499 0.6592 0.0553 Baa -0.0009 -0.468 -0.167 -0.156 0.0901 -0.1644 0.9823 23 H(1) Bbb -0.0008 -0.447 -0.159 -0.149 -0.5362 0.8231 0.1869 Bcc 0.0017 0.915 0.326 0.305 0.8393 0.5436 0.0140 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.122283 3905,1.6687563124,-1.4218365996\C,-1.3861578066,1.5085517295,-0.377667 5528\H,-0.9550171343,2.3144145513,0.2119469725\H,-2.4693772369,1.53349 03235,-0.2737457136\C,-0.8673316055,0.1724001588,0.119230158\C,0.63391 76451,-0.0259373416,-0.1816858817\H,0.7753397187,0.0556016278,-1.26247 84612\C,1.2066974731,-1.3483319042,0.3109009968\H,0.5029315133,-2.1418 451948,0.0594834959\H,1.2752519121,-1.3166427283,1.3997043569\C,2.5735 852551,-1.6487738032,-0.2880300975\H,3.2874081526,-0.8607386411,-0.048 7905745\H,2.5136159969,-1.7370779464,-1.3738740372\H,2.9698575224,-2.5 859542825,0.1007185695\C,-1.2192749459,-0.063642233,1.5757250552\H,-0. 630821858,0.6116807423,2.1953384566\H,-1.0097821794,-1.0886496423,1.87 61885181\H,-2.2751982185,0.1358293943,1.7424967249\O,-1.4787049552,-0. 8878755296,-0.7106501638\O,-2.7669133879,-0.9664947678,-0.5765291348\O ,1.4083401577,0.9882601428,0.4507622716\O,1.4928441564,2.1316359256,-0 .3962050846\H,2.4198082153,2.0995161064,-0.6536882748\\Version=EM64L-G 09RevD.01\State=2-A\HF=-537.1814347\S2=0.754607\S2-1=0.\S2A=0.750014\R MSD=2.236e-09\RMSF=1.516e-05\Dipole=1.0866146,0.1719528,0.0868444\Quad rupole=-0.5013325,-0.3847459,0.8860784,-2.107441,-3.8429771,-2.3839463 \PG=C01 [X(C6H13O4)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 4 days 8 hours 42 minutes 7.7 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 00:26:12 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-p09.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.1222833905,1.6687563124,-1.4218365996 C,0,-1.3861578066,1.5085517295,-0.3776675528 H,0,-0.9550171343,2.3144145513,0.2119469725 H,0,-2.4693772369,1.5334903235,-0.2737457136 C,0,-0.8673316055,0.1724001588,0.119230158 C,0,0.6339176451,-0.0259373416,-0.1816858817 H,0,0.7753397187,0.0556016278,-1.2624784612 C,0,1.2066974731,-1.3483319042,0.3109009968 H,0,0.5029315133,-2.1418451948,0.0594834959 H,0,1.2752519121,-1.3166427283,1.3997043569 C,0,2.5735852551,-1.6487738032,-0.2880300975 H,0,3.2874081526,-0.8607386411,-0.0487905745 H,0,2.5136159969,-1.7370779464,-1.3738740372 H,0,2.9698575224,-2.5859542825,0.1007185695 C,0,-1.2192749459,-0.063642233,1.5757250552 H,0,-0.630821858,0.6116807423,2.1953384566 H,0,-1.0097821794,-1.0886496423,1.8761885181 H,0,-2.2751982185,0.1358293943,1.7424967249 O,0,-1.4787049552,-0.8878755296,-0.7106501638 O,0,-2.7669133879,-0.9664947678,-0.5765291348 O,0,1.4083401577,0.9882601428,0.4507622716 O,0,1.4928441564,2.1316359256,-0.3962050846 H,0,2.4198082153,2.0995161064,-0.6536882748 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.517 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5439 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5169 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4787 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.523 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4242 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5223 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0875 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2976 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4254 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3478 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.2298 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1502 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0113 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8436 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.2236 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.4489 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.852 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.8366 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.1264 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 101.5677 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.3516 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9957 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.4695 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.5304 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.6287 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.3982 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 105.676 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.3413 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.7279 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.4462 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.9652 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.2006 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9883 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.0411 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.9881 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.8581 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.239 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.7879 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.791 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 108.9294 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5262 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1205 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8361 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.883 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4984 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.3221 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.8519 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 100.9098 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 51.0868 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.6629 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -60.0667 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -68.8102 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.7659 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.9638 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 171.6776 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.7462 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 60.5241 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -58.1922 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 179.4039 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 60.2328 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 173.9012 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 51.4973 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -67.6738 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 56.8229 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -65.581 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 175.2479 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -70.3146 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 169.5406 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 49.0272 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.9024 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -62.2424 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.2441 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 170.3041 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 50.1594 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -70.3541 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -64.6998 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 176.9201 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 57.1318 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 44.1715 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -71.7402 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 166.215 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -77.3406 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 166.7477 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 44.7029 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 166.0359 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 50.1242 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -71.9205 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -86.8316 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 31.3477 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 148.802 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 58.7428 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -61.7045 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 178.5347 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.7261 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 59.2787 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -60.4821 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.5845 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 176.9681 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.2073 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) -110.0618 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.122283 1.668756 -1.421837 2 6 0 -1.386158 1.508552 -0.377668 3 1 0 -0.955017 2.314415 0.211947 4 1 0 -2.469377 1.533490 -0.273746 5 6 0 -0.867332 0.172400 0.119230 6 6 0 0.633918 -0.025937 -0.181686 7 1 0 0.775340 0.055602 -1.262478 8 6 0 1.206697 -1.348332 0.310901 9 1 0 0.502932 -2.141845 0.059483 10 1 0 1.275252 -1.316643 1.399704 11 6 0 2.573585 -1.648774 -0.288030 12 1 0 3.287408 -0.860739 -0.048791 13 1 0 2.513616 -1.737078 -1.373874 14 1 0 2.969858 -2.585954 0.100719 15 6 0 -1.219275 -0.063642 1.575725 16 1 0 -0.630822 0.611681 2.195338 17 1 0 -1.009782 -1.088650 1.876189 18 1 0 -2.275198 0.135829 1.742497 19 8 0 -1.478705 -0.887876 -0.710650 20 8 0 -2.766913 -0.966495 -0.576529 21 8 0 1.408340 0.988260 0.450762 22 8 0 1.492844 2.131636 -0.396205 23 1 0 2.419808 2.099516 -0.653688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088845 0.000000 3 H 1.764682 1.087632 0.000000 4 H 1.775126 1.088479 1.771730 0.000000 5 C 2.163092 1.517033 2.145812 2.138585 0.000000 6 C 2.737554 2.544361 2.856030 3.474295 1.543903 7 H 2.495724 2.750641 3.204731 3.699991 2.149681 8 C 4.186807 3.919032 4.254235 4.707466 2.578946 9 H 4.399581 4.133420 4.691174 4.738539 2.690153 10 H 4.756246 4.268943 4.423736 4.994591 2.906463 11 C 5.094209 5.065205 5.329904 5.963093 3.914389 12 H 5.265831 5.250135 5.305446 6.238871 4.284562 13 H 4.982145 5.170568 5.564246 6.061115 4.160081 14 H 6.096421 5.997391 6.279381 6.833398 4.725768 15 C 3.463522 2.513043 2.754066 2.744837 1.516891 16 H 3.800381 2.827591 2.634055 3.213471 2.135212 17 H 4.300339 3.459332 3.788607 3.691646 2.167358 18 H 3.700281 2.677659 2.971817 2.460974 2.149051 19 O 2.677534 2.421220 3.373440 2.652420 1.478737 20 O 3.219301 2.841107 3.830017 2.535770 2.321546 21 O 3.220832 2.960780 2.720510 3.982321 2.440128 22 O 2.846940 2.945714 2.528889 4.008987 3.110419 23 H 3.649934 3.861451 3.490695 4.936484 3.887990 6 7 8 9 10 6 C 0.000000 7 H 1.093051 0.000000 8 C 1.522973 2.152353 0.000000 9 H 2.133632 2.578868 1.090028 0.000000 10 H 2.139632 3.036476 1.091420 1.753177 0.000000 11 C 2.531248 2.662355 1.522290 2.156732 2.155094 12 H 2.784882 2.936530 2.167137 3.066964 2.520865 13 H 2.807593 2.499543 2.167401 2.502239 3.066439 14 H 3.477076 3.694866 2.164398 2.506922 2.483990 15 C 2.554259 3.471038 3.022507 3.095789 2.797080 16 H 2.767014 3.773992 3.281651 3.664584 2.825700 17 H 2.840062 3.787770 2.725865 2.588038 2.345293 18 H 3.491648 4.282767 4.046702 3.967158 3.851348 19 O 2.342203 2.505071 2.909806 2.468285 3.495957 20 O 3.550521 3.750035 4.089366 3.532400 4.513004 21 O 1.424190 2.050789 2.349443 3.281832 2.496153 22 O 2.332144 2.361178 3.562591 4.410240 3.894003 23 H 2.815980 2.693044 3.780175 4.708734 4.146875 11 12 13 14 15 11 C 0.000000 12 H 1.089852 0.000000 13 H 1.091078 1.767080 0.000000 14 H 1.089250 1.760557 1.761582 0.000000 15 C 4.513537 4.856398 5.043312 5.107498 0.000000 16 H 4.641659 4.749385 5.305039 5.251399 1.089155 17 H 4.223518 4.714163 4.837117 4.607792 1.088488 18 H 5.551446 5.928275 6.012677 6.133038 1.087463 19 O 4.144711 4.811926 4.135171 4.830269 2.444213 20 O 5.391629 6.078199 5.395697 5.999321 2.800451 21 O 2.976165 2.683141 3.460983 3.916105 3.045718 22 O 3.933345 3.506489 4.118830 4.968316 4.007910 23 H 3.769221 3.143523 3.904731 4.777585 4.784607 16 17 18 19 20 16 H 0.000000 17 H 1.771042 0.000000 18 H 1.770727 1.765928 0.000000 19 O 3.378216 2.636652 2.774942 0.000000 20 O 3.838851 3.019645 2.614342 1.297556 0.000000 21 O 2.709897 3.491806 3.995456 3.633702 4.723255 22 O 3.679174 4.668742 4.770265 4.248109 5.270338 23 H 4.431360 5.322290 5.625020 4.911839 6.025650 21 22 23 21 O 0.000000 22 O 1.425413 0.000000 23 H 1.864878 0.962596 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123909 1.686394 -1.391226 2 6 0 -1.386012 1.511828 -0.348914 3 1 0 -0.952058 2.308329 0.251262 4 1 0 -2.468969 1.537444 -0.242443 5 6 0 -0.868899 0.167685 0.127808 6 6 0 0.631338 -0.029335 -0.178962 7 1 0 0.770757 0.067341 -1.258766 8 6 0 1.202425 -1.359768 0.293537 9 1 0 0.496549 -2.148204 0.032254 10 1 0 1.273227 -1.343761 1.382540 11 6 0 2.567496 -1.654359 -0.312401 12 1 0 3.283393 -0.871247 -0.063393 13 1 0 2.505170 -1.727034 -1.399270 14 1 0 2.962648 -2.597783 0.062127 15 6 0 -1.218397 -0.088420 1.581500 16 1 0 -0.627335 0.576812 2.209488 17 1 0 -1.010380 -1.118029 1.866878 18 1 0 -2.273578 0.110759 1.753249 19 8 0 -1.484083 -0.879413 -0.715872 20 8 0 -2.772177 -0.957365 -0.580266 21 8 0 1.409082 0.974182 0.466318 22 8 0 1.494203 2.129361 -0.364417 23 1 0 2.420582 2.099068 -0.624218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6735100 1.0090945 0.7684774 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 611.0712765300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 611.0554221840 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p09.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 = 0.7546 S= 0.5023 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) = -537.181434671 A.U. after 2 cycles NFock= 2 Conv=0.39D-09 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.16438131D+03 **** Warning!!: The largest beta MO coefficient is 0.16342118D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.29D+01 1.24D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D+01 3.57D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.65D-01 1.50D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.86D-02 2.35D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.53D-04 2.48D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.46D-06 1.51D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.45D-08 1.43D-05. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.59D-10 1.20D-06. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.71D-12 1.31D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.71D-14 1.10D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.83D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 536 with 72 vectors. Isotropic polarizability for W= 0.000000 94.42 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36856 -19.32634 -19.32258 -19.31886 -10.36217 Alpha occ. eigenvalues -- -10.35418 -10.29520 -10.28268 -10.28249 -10.27851 Alpha occ. eigenvalues -- -1.30491 -1.24920 -1.03992 -0.98799 -0.88715 Alpha occ. eigenvalues -- -0.87375 -0.80357 -0.78497 -0.70847 -0.67310 Alpha occ. eigenvalues -- -0.64550 -0.61910 -0.59801 -0.59018 -0.57139 Alpha occ. eigenvalues -- -0.54375 -0.53459 -0.53200 -0.50798 -0.49086 Alpha occ. eigenvalues -- -0.48388 -0.47409 -0.46466 -0.45161 -0.44309 Alpha occ. eigenvalues -- -0.44062 -0.42269 -0.39833 -0.36915 -0.36020 Alpha occ. eigenvalues -- -0.35915 Alpha virt. eigenvalues -- 0.02649 0.03373 0.03730 0.04212 0.05069 Alpha virt. eigenvalues -- 0.05326 0.05693 0.05865 0.06788 0.07549 Alpha virt. eigenvalues -- 0.07649 0.07908 0.09066 0.09526 0.10014 Alpha virt. eigenvalues -- 0.10558 0.11082 0.11497 0.12179 0.12409 Alpha virt. eigenvalues -- 0.12833 0.13142 0.13317 0.13890 0.14066 Alpha virt. eigenvalues -- 0.14571 0.14816 0.15368 0.15496 0.15912 Alpha virt. eigenvalues -- 0.17090 0.17531 0.17839 0.18336 0.18803 Alpha virt. eigenvalues -- 0.19115 0.19439 0.19868 0.20208 0.20972 Alpha virt. eigenvalues -- 0.21348 0.21836 0.22384 0.22728 0.23272 Alpha virt. eigenvalues -- 0.23679 0.23985 0.24487 0.24820 0.25365 Alpha virt. eigenvalues -- 0.25936 0.26385 0.26752 0.27218 0.28080 Alpha virt. eigenvalues -- 0.28587 0.28782 0.29309 0.30019 0.30271 Alpha virt. eigenvalues -- 0.30793 0.31070 0.31270 0.31656 0.32178 Alpha virt. eigenvalues -- 0.33164 0.33352 0.33466 0.34072 0.34904 Alpha virt. eigenvalues -- 0.35238 0.35718 0.36257 0.36604 0.36839 Alpha virt. eigenvalues -- 0.37311 0.37477 0.38059 0.38422 0.38622 Alpha virt. eigenvalues -- 0.38912 0.39670 0.40131 0.40441 0.40469 Alpha virt. eigenvalues -- 0.41457 0.41745 0.42206 0.42471 0.42791 Alpha virt. eigenvalues -- 0.43159 0.43526 0.44419 0.44542 0.45257 Alpha virt. eigenvalues -- 0.45367 0.45785 0.45991 0.46618 0.47216 Alpha virt. eigenvalues -- 0.47379 0.47594 0.48129 0.48667 0.48991 Alpha virt. eigenvalues -- 0.49745 0.50077 0.50412 0.51205 0.51982 Alpha virt. eigenvalues -- 0.52255 0.52594 0.53005 0.53902 0.54171 Alpha virt. eigenvalues -- 0.54505 0.55233 0.55532 0.55915 0.56285 Alpha virt. eigenvalues -- 0.57172 0.57623 0.58152 0.58693 0.59483 Alpha virt. eigenvalues -- 0.59675 0.60085 0.61118 0.61237 0.62027 Alpha virt. eigenvalues -- 0.62574 0.63065 0.63342 0.64092 0.64806 Alpha virt. eigenvalues -- 0.65252 0.66546 0.66871 0.67859 0.68283 Alpha virt. eigenvalues -- 0.68787 0.69738 0.70665 0.71034 0.71895 Alpha virt. eigenvalues -- 0.72736 0.73148 0.73491 0.74483 0.74891 Alpha virt. eigenvalues -- 0.75321 0.75981 0.76225 0.77456 0.77689 Alpha virt. eigenvalues -- 0.78103 0.78866 0.79587 0.79933 0.80403 Alpha virt. eigenvalues -- 0.80880 0.81578 0.81948 0.82264 0.82989 Alpha virt. eigenvalues -- 0.83441 0.84089 0.84875 0.85074 0.85585 Alpha virt. eigenvalues -- 0.86191 0.87185 0.87682 0.88052 0.88392 Alpha virt. eigenvalues -- 0.89337 0.89992 0.90490 0.90692 0.92068 Alpha virt. eigenvalues -- 0.92439 0.92710 0.92785 0.93553 0.94266 Alpha virt. eigenvalues -- 0.94506 0.95165 0.95488 0.95945 0.96557 Alpha virt. eigenvalues -- 0.97192 0.98164 0.98434 0.99067 0.99282 Alpha virt. eigenvalues -- 0.99912 1.00747 1.01054 1.01859 1.03091 Alpha virt. eigenvalues -- 1.03420 1.03699 1.03820 1.05854 1.05989 Alpha virt. eigenvalues -- 1.06216 1.06500 1.07037 1.07442 1.07915 Alpha virt. eigenvalues -- 1.08232 1.09187 1.10147 1.10641 1.11382 Alpha virt. eigenvalues -- 1.11428 1.13035 1.13342 1.13470 1.14119 Alpha virt. eigenvalues -- 1.14920 1.15291 1.16423 1.16519 1.17043 Alpha virt. eigenvalues -- 1.18064 1.18897 1.19630 1.20264 1.21563 Alpha virt. eigenvalues -- 1.21939 1.22110 1.23677 1.24176 1.25111 Alpha virt. eigenvalues -- 1.26077 1.26351 1.27037 1.27608 1.28597 Alpha virt. eigenvalues -- 1.29244 1.30102 1.31137 1.31195 1.31739 Alpha virt. eigenvalues -- 1.32651 1.33088 1.33653 1.34393 1.35528 Alpha virt. eigenvalues -- 1.36492 1.37087 1.38042 1.38881 1.39293 Alpha virt. eigenvalues -- 1.39983 1.40768 1.41599 1.42840 1.43222 Alpha virt. eigenvalues -- 1.43876 1.44064 1.44447 1.45076 1.46855 Alpha virt. eigenvalues -- 1.46957 1.47627 1.48189 1.48553 1.48858 Alpha virt. eigenvalues -- 1.50327 1.50855 1.51155 1.51978 1.52539 Alpha virt. eigenvalues -- 1.53024 1.53737 1.54665 1.55457 1.55946 Alpha virt. eigenvalues -- 1.56324 1.56841 1.57361 1.58320 1.59142 Alpha virt. eigenvalues -- 1.59530 1.59945 1.60276 1.61664 1.61904 Alpha virt. eigenvalues -- 1.62612 1.62959 1.63979 1.64358 1.64437 Alpha virt. eigenvalues -- 1.66104 1.66411 1.67001 1.67908 1.68574 Alpha virt. eigenvalues -- 1.68771 1.70223 1.70993 1.71829 1.72135 Alpha virt. eigenvalues -- 1.72583 1.73569 1.74267 1.75194 1.75534 Alpha virt. eigenvalues -- 1.75709 1.76531 1.77283 1.79058 1.79497 Alpha virt. eigenvalues -- 1.79673 1.80801 1.81601 1.82501 1.83401 Alpha virt. eigenvalues -- 1.83584 1.84474 1.85468 1.85630 1.86165 Alpha virt. eigenvalues -- 1.87199 1.87930 1.88893 1.89530 1.90280 Alpha virt. eigenvalues -- 1.91142 1.92693 1.92990 1.93575 1.93956 Alpha virt. eigenvalues -- 1.95257 1.96118 1.96730 1.97749 1.98483 Alpha virt. eigenvalues -- 1.99782 2.00472 2.01041 2.02032 2.03490 Alpha virt. eigenvalues -- 2.03663 2.05320 2.06128 2.06332 2.06892 Alpha virt. eigenvalues -- 2.08977 2.09288 2.10617 2.11011 2.11764 Alpha virt. eigenvalues -- 2.12251 2.14039 2.14777 2.15047 2.16170 Alpha virt. eigenvalues -- 2.16924 2.17749 2.18817 2.20063 2.20176 Alpha virt. eigenvalues -- 2.21563 2.22165 2.23542 2.24194 2.24651 Alpha virt. eigenvalues -- 2.26048 2.26246 2.27682 2.28107 2.29062 Alpha virt. eigenvalues -- 2.29736 2.29979 2.32126 2.33181 2.33659 Alpha virt. eigenvalues -- 2.34459 2.35930 2.36505 2.37360 2.38258 Alpha virt. eigenvalues -- 2.38958 2.39498 2.41393 2.42560 2.44673 Alpha virt. eigenvalues -- 2.46452 2.46986 2.48745 2.49985 2.50190 Alpha virt. eigenvalues -- 2.51082 2.51691 2.54640 2.56297 2.57286 Alpha virt. eigenvalues -- 2.59121 2.60204 2.60827 2.62492 2.64184 Alpha virt. eigenvalues -- 2.65914 2.66650 2.67500 2.69245 2.70917 Alpha virt. eigenvalues -- 2.71847 2.73621 2.74467 2.77071 2.79655 Alpha virt. eigenvalues -- 2.81557 2.82966 2.83629 2.84778 2.88681 Alpha virt. eigenvalues -- 2.90042 2.92304 2.94170 2.95560 2.96774 Alpha virt. eigenvalues -- 2.99739 3.00033 3.01407 3.03201 3.07684 Alpha virt. eigenvalues -- 3.09810 3.11046 3.12742 3.14704 3.16446 Alpha virt. eigenvalues -- 3.19452 3.20439 3.21930 3.22984 3.24847 Alpha virt. eigenvalues -- 3.26278 3.27001 3.28431 3.30358 3.32350 Alpha virt. eigenvalues -- 3.33935 3.35103 3.36870 3.36982 3.38150 Alpha virt. eigenvalues -- 3.39729 3.40149 3.42434 3.43584 3.44432 Alpha virt. eigenvalues -- 3.45970 3.46323 3.47727 3.48374 3.50597 Alpha virt. eigenvalues -- 3.50930 3.52416 3.53918 3.55430 3.55542 Alpha virt. eigenvalues -- 3.56656 3.57803 3.59516 3.59822 3.60391 Alpha virt. eigenvalues -- 3.61236 3.62557 3.63185 3.64507 3.66008 Alpha virt. eigenvalues -- 3.66661 3.68454 3.68799 3.70252 3.71146 Alpha virt. eigenvalues -- 3.72981 3.73194 3.74330 3.74928 3.75210 Alpha virt. eigenvalues -- 3.76497 3.77856 3.78751 3.78958 3.79973 Alpha virt. eigenvalues -- 3.82373 3.83447 3.83883 3.85371 3.86711 Alpha virt. eigenvalues -- 3.88227 3.88753 3.90390 3.91087 3.92016 Alpha virt. eigenvalues -- 3.92817 3.93610 3.95318 3.96009 3.97909 Alpha virt. eigenvalues -- 3.99925 4.00674 4.02012 4.03277 4.03993 Alpha virt. eigenvalues -- 4.06093 4.06250 4.07275 4.07748 4.08504 Alpha virt. eigenvalues -- 4.09585 4.10584 4.12063 4.13530 4.14700 Alpha virt. eigenvalues -- 4.15209 4.16186 4.17176 4.18060 4.19331 Alpha virt. eigenvalues -- 4.20386 4.21364 4.24088 4.25043 4.26959 Alpha virt. eigenvalues -- 4.27671 4.29818 4.31916 4.32416 4.33005 Alpha virt. eigenvalues -- 4.35085 4.35857 4.36736 4.38265 4.40567 Alpha virt. eigenvalues -- 4.41981 4.42672 4.43895 4.44461 4.45185 Alpha virt. eigenvalues -- 4.47194 4.49163 4.49687 4.52027 4.52720 Alpha virt. eigenvalues -- 4.54234 4.56354 4.56969 4.57497 4.57862 Alpha virt. eigenvalues -- 4.60238 4.60422 4.62537 4.63519 4.65035 Alpha virt. eigenvalues -- 4.66137 4.66655 4.67765 4.69064 4.69393 Alpha virt. eigenvalues -- 4.70071 4.70544 4.74655 4.76045 4.77577 Alpha virt. eigenvalues -- 4.79008 4.81190 4.81699 4.82850 4.83317 Alpha virt. eigenvalues -- 4.85464 4.88939 4.89810 4.90870 4.92929 Alpha virt. eigenvalues -- 4.94553 4.95285 4.97094 4.98141 4.99271 Alpha virt. eigenvalues -- 5.01177 5.02253 5.03507 5.04187 5.06170 Alpha virt. eigenvalues -- 5.08059 5.08618 5.09704 5.10885 5.12645 Alpha virt. eigenvalues -- 5.15104 5.15477 5.16210 5.18308 5.19453 Alpha virt. eigenvalues -- 5.20951 5.22401 5.23081 5.24145 5.25836 Alpha virt. eigenvalues -- 5.26622 5.27968 5.28823 5.30434 5.31622 Alpha virt. eigenvalues -- 5.33273 5.34754 5.35561 5.37665 5.39904 Alpha virt. eigenvalues -- 5.42704 5.44308 5.45493 5.47940 5.49133 Alpha virt. eigenvalues -- 5.49823 5.53803 5.56053 5.58734 5.59824 Alpha virt. eigenvalues -- 5.60342 5.62058 5.66281 5.68606 5.69555 Alpha virt. eigenvalues -- 5.70690 5.75789 5.78134 5.80093 5.82822 Alpha virt. eigenvalues -- 5.86064 5.86174 5.88618 5.92529 5.94708 Alpha virt. eigenvalues -- 5.97247 5.99160 6.00652 6.02010 6.04675 Alpha virt. eigenvalues -- 6.05503 6.07789 6.09990 6.12447 6.13272 Alpha virt. eigenvalues -- 6.14571 6.21924 6.26633 6.27780 6.29641 Alpha virt. eigenvalues -- 6.30930 6.33947 6.38734 6.39662 6.46792 Alpha virt. eigenvalues -- 6.49217 6.50211 6.52125 6.54192 6.56786 Alpha virt. eigenvalues -- 6.60337 6.62974 6.63553 6.65322 6.66299 Alpha virt. eigenvalues -- 6.68781 6.69725 6.71861 6.74392 6.75212 Alpha virt. eigenvalues -- 6.78873 6.80616 6.83460 6.85303 6.86655 Alpha virt. eigenvalues -- 6.91787 6.93898 6.95531 7.00344 7.02361 Alpha virt. eigenvalues -- 7.03634 7.06297 7.09521 7.13356 7.15182 Alpha virt. eigenvalues -- 7.21478 7.22784 7.25895 7.28408 7.30236 Alpha virt. eigenvalues -- 7.36188 7.37890 7.45663 7.50916 7.54416 Alpha virt. eigenvalues -- 7.66608 7.72903 7.87257 7.87746 8.02429 Alpha virt. eigenvalues -- 8.24278 8.36320 8.43321 13.79614 15.62484 Alpha virt. eigenvalues -- 15.91141 15.96957 17.48735 17.92190 18.03485 Alpha virt. eigenvalues -- 18.32657 18.61569 19.80339 Beta occ. eigenvalues -- -19.35957 -19.32637 -19.32258 -19.30208 -10.36250 Beta occ. eigenvalues -- -10.35419 -10.29518 -10.28251 -10.28249 -10.27830 Beta occ. eigenvalues -- -1.27634 -1.24917 -1.03880 -0.96508 -0.88427 Beta occ. eigenvalues -- -0.85906 -0.80225 -0.78330 -0.70661 -0.66586 Beta occ. eigenvalues -- -0.64388 -0.61606 -0.58271 -0.56727 -0.55432 Beta occ. eigenvalues -- -0.53739 -0.53211 -0.52612 -0.49295 -0.49018 Beta occ. eigenvalues -- -0.48078 -0.46405 -0.46175 -0.44646 -0.44245 Beta occ. eigenvalues -- -0.43687 -0.41643 -0.39779 -0.36658 -0.34274 Beta virt. eigenvalues -- -0.02738 0.02649 0.03383 0.03763 0.04223 Beta virt. eigenvalues -- 0.05118 0.05330 0.05709 0.05897 0.06790 Beta virt. eigenvalues -- 0.07557 0.07692 0.07941 0.09090 0.09535 Beta virt. eigenvalues -- 0.10064 0.10618 0.11108 0.11593 0.12186 Beta virt. eigenvalues -- 0.12413 0.12874 0.13167 0.13417 0.13968 Beta virt. eigenvalues -- 0.14203 0.14622 0.14853 0.15391 0.15564 Beta virt. eigenvalues -- 0.15926 0.17097 0.17621 0.18122 0.18361 Beta virt. eigenvalues -- 0.18818 0.19159 0.19484 0.19978 0.20242 Beta virt. eigenvalues -- 0.21082 0.21355 0.22072 0.22421 0.22813 Beta virt. eigenvalues -- 0.23293 0.23910 0.24010 0.24614 0.25050 Beta virt. eigenvalues -- 0.25378 0.26020 0.26684 0.26865 0.27271 Beta virt. eigenvalues -- 0.28176 0.28623 0.28992 0.29370 0.30111 Beta virt. eigenvalues -- 0.30332 0.30870 0.31201 0.31526 0.31710 Beta virt. eigenvalues -- 0.32236 0.33260 0.33403 0.33522 0.34154 Beta virt. eigenvalues -- 0.34911 0.35354 0.35843 0.36332 0.36621 Beta virt. eigenvalues -- 0.36863 0.37347 0.37509 0.38057 0.38455 Beta virt. eigenvalues -- 0.38657 0.38927 0.39685 0.40141 0.40450 Beta virt. eigenvalues -- 0.40521 0.41493 0.41792 0.42243 0.42501 Beta virt. eigenvalues -- 0.42826 0.43173 0.43544 0.44461 0.44572 Beta virt. eigenvalues -- 0.45286 0.45387 0.45820 0.46006 0.46639 Beta virt. eigenvalues -- 0.47223 0.47396 0.47640 0.48151 0.48692 Beta virt. eigenvalues -- 0.49049 0.49765 0.50107 0.50448 0.51220 Beta virt. eigenvalues -- 0.52037 0.52278 0.52633 0.53026 0.53916 Beta virt. eigenvalues -- 0.54209 0.54527 0.55249 0.55550 0.55949 Beta virt. eigenvalues -- 0.56330 0.57245 0.57651 0.58159 0.58747 Beta virt. eigenvalues -- 0.59517 0.59700 0.60097 0.61174 0.61263 Beta virt. eigenvalues -- 0.62051 0.62616 0.63090 0.63373 0.64110 Beta virt. eigenvalues -- 0.64879 0.65297 0.66579 0.66928 0.67889 Beta virt. eigenvalues -- 0.68301 0.68856 0.69882 0.70712 0.71054 Beta virt. eigenvalues -- 0.72105 0.72878 0.73232 0.73569 0.74554 Beta virt. eigenvalues -- 0.74990 0.75352 0.76017 0.76345 0.77493 Beta virt. eigenvalues -- 0.77715 0.78159 0.78899 0.79682 0.80056 Beta virt. eigenvalues -- 0.80423 0.80992 0.81672 0.82164 0.82313 Beta virt. eigenvalues -- 0.83030 0.83538 0.84144 0.84940 0.85155 Beta virt. eigenvalues -- 0.85612 0.86264 0.87326 0.87714 0.88083 Beta virt. eigenvalues -- 0.88517 0.89446 0.90018 0.90569 0.90741 Beta virt. eigenvalues -- 0.92179 0.92512 0.92713 0.92863 0.93614 Beta virt. eigenvalues -- 0.94350 0.94563 0.95227 0.95510 0.96000 Beta virt. eigenvalues -- 0.96683 0.97246 0.98251 0.98539 0.99109 Beta virt. eigenvalues -- 0.99378 0.99976 1.00790 1.01102 1.01883 Beta virt. eigenvalues -- 1.03115 1.03462 1.03756 1.03926 1.05946 Beta virt. eigenvalues -- 1.06018 1.06328 1.06583 1.07094 1.07593 Beta virt. eigenvalues -- 1.07946 1.08274 1.09295 1.10203 1.10737 Beta virt. eigenvalues -- 1.11453 1.11483 1.13055 1.13372 1.13557 Beta virt. eigenvalues -- 1.14133 1.14958 1.15368 1.16468 1.16589 Beta virt. eigenvalues -- 1.17051 1.18082 1.18941 1.19700 1.20306 Beta virt. eigenvalues -- 1.21609 1.21976 1.22122 1.23684 1.24278 Beta virt. eigenvalues -- 1.25140 1.26083 1.26370 1.27073 1.27639 Beta virt. eigenvalues -- 1.28651 1.29305 1.30144 1.31184 1.31224 Beta virt. eigenvalues -- 1.31806 1.32679 1.33102 1.33692 1.34434 Beta virt. eigenvalues -- 1.35593 1.36572 1.37101 1.38181 1.38921 Beta virt. eigenvalues -- 1.39318 1.40015 1.41044 1.41649 1.42980 Beta virt. eigenvalues -- 1.43287 1.44059 1.44126 1.44613 1.45162 Beta virt. eigenvalues -- 1.46887 1.47001 1.47641 1.48274 1.48607 Beta virt. eigenvalues -- 1.48929 1.50407 1.50896 1.51264 1.52136 Beta virt. eigenvalues -- 1.52582 1.53186 1.53820 1.54842 1.55542 Beta virt. eigenvalues -- 1.55997 1.56358 1.56929 1.57411 1.58369 Beta virt. eigenvalues -- 1.59169 1.59632 1.59978 1.60312 1.61696 Beta virt. eigenvalues -- 1.61940 1.62695 1.62994 1.64021 1.64424 Beta virt. eigenvalues -- 1.64629 1.66199 1.66503 1.67033 1.67958 Beta virt. eigenvalues -- 1.68632 1.68817 1.70254 1.71110 1.71943 Beta virt. eigenvalues -- 1.72237 1.72642 1.73613 1.74402 1.75270 Beta virt. eigenvalues -- 1.75559 1.75785 1.76574 1.77433 1.79150 Beta virt. eigenvalues -- 1.79626 1.79755 1.80887 1.81666 1.82581 Beta virt. eigenvalues -- 1.83476 1.83669 1.84544 1.85509 1.85677 Beta virt. eigenvalues -- 1.86216 1.87353 1.88008 1.88946 1.89631 Beta virt. eigenvalues -- 1.90386 1.91338 1.92758 1.93086 1.93699 Beta virt. eigenvalues -- 1.94148 1.95322 1.96175 1.96871 1.97946 Beta virt. eigenvalues -- 1.98563 1.99867 2.00749 2.01158 2.02156 Beta virt. eigenvalues -- 2.03601 2.03771 2.05498 2.06239 2.06482 Beta virt. eigenvalues -- 2.07039 2.09171 2.09460 2.10722 2.11311 Beta virt. eigenvalues -- 2.11894 2.12441 2.14189 2.14886 2.15114 Beta virt. eigenvalues -- 2.16407 2.17097 2.17928 2.19250 2.20129 Beta virt. eigenvalues -- 2.20803 2.22024 2.22730 2.23892 2.24370 Beta virt. eigenvalues -- 2.24883 2.26381 2.26675 2.27900 2.28334 Beta virt. eigenvalues -- 2.29324 2.29967 2.30133 2.32458 2.33442 Beta virt. eigenvalues -- 2.34151 2.34739 2.36253 2.36687 2.37911 Beta virt. eigenvalues -- 2.38457 2.39108 2.39668 2.41608 2.42887 Beta virt. eigenvalues -- 2.44760 2.46667 2.47160 2.48849 2.50126 Beta virt. eigenvalues -- 2.50432 2.51283 2.51869 2.54808 2.56541 Beta virt. eigenvalues -- 2.57530 2.59381 2.60632 2.60912 2.62719 Beta virt. eigenvalues -- 2.64449 2.66215 2.66925 2.67870 2.69432 Beta virt. eigenvalues -- 2.71021 2.71961 2.73867 2.74768 2.77281 Beta virt. eigenvalues -- 2.79979 2.81629 2.83224 2.83753 2.84868 Beta virt. eigenvalues -- 2.88920 2.90268 2.92492 2.94315 2.95656 Beta virt. eigenvalues -- 2.96910 2.99997 3.00198 3.01760 3.03537 Beta virt. eigenvalues -- 3.07914 3.10034 3.11209 3.12976 3.14904 Beta virt. eigenvalues -- 3.16565 3.19617 3.20647 3.22027 3.23142 Beta virt. eigenvalues -- 3.24988 3.26872 3.27307 3.28458 3.30824 Beta virt. eigenvalues -- 3.32439 3.34097 3.35235 3.36945 3.37142 Beta virt. eigenvalues -- 3.38270 3.39835 3.40309 3.42678 3.43620 Beta virt. eigenvalues -- 3.44549 3.46086 3.46474 3.48037 3.48463 Beta virt. eigenvalues -- 3.50644 3.50985 3.52507 3.53980 3.55543 Beta virt. eigenvalues -- 3.55598 3.56818 3.57913 3.59557 3.59857 Beta virt. eigenvalues -- 3.60463 3.61283 3.62592 3.63309 3.64566 Beta virt. eigenvalues -- 3.66068 3.66722 3.68531 3.68874 3.70282 Beta virt. eigenvalues -- 3.71197 3.73053 3.73230 3.74368 3.74982 Beta virt. eigenvalues -- 3.75254 3.76544 3.77890 3.78854 3.79060 Beta virt. eigenvalues -- 3.80004 3.82437 3.83476 3.83998 3.85477 Beta virt. eigenvalues -- 3.86756 3.88331 3.88838 3.90482 3.91213 Beta virt. eigenvalues -- 3.92064 3.92911 3.93705 3.95357 3.96066 Beta virt. eigenvalues -- 3.98010 3.99996 4.00784 4.02041 4.03340 Beta virt. eigenvalues -- 4.04065 4.06135 4.06314 4.07319 4.07831 Beta virt. eigenvalues -- 4.08574 4.09630 4.10678 4.12087 4.13586 Beta virt. eigenvalues -- 4.14758 4.15304 4.16242 4.17205 4.18106 Beta virt. eigenvalues -- 4.19364 4.20410 4.21546 4.24167 4.25106 Beta virt. eigenvalues -- 4.27000 4.27721 4.29905 4.32114 4.32468 Beta virt. eigenvalues -- 4.33050 4.35219 4.36014 4.36802 4.38541 Beta virt. eigenvalues -- 4.40676 4.42067 4.42755 4.44119 4.44638 Beta virt. eigenvalues -- 4.45395 4.47283 4.49231 4.49890 4.52180 Beta virt. eigenvalues -- 4.52891 4.54555 4.56499 4.57028 4.57636 Beta virt. eigenvalues -- 4.57978 4.60270 4.60672 4.62632 4.63713 Beta virt. eigenvalues -- 4.65104 4.66190 4.67148 4.67856 4.69109 Beta virt. eigenvalues -- 4.69429 4.70808 4.72081 4.74804 4.76448 Beta virt. eigenvalues -- 4.78156 4.79334 4.81290 4.81871 4.83042 Beta virt. eigenvalues -- 4.83387 4.85796 4.89301 4.89896 4.91155 Beta virt. eigenvalues -- 4.93032 4.94701 4.95408 4.97521 4.98353 Beta virt. eigenvalues -- 4.99394 5.01328 5.02321 5.03558 5.04203 Beta virt. eigenvalues -- 5.06317 5.08186 5.08711 5.09772 5.10896 Beta virt. eigenvalues -- 5.12760 5.15145 5.15508 5.16284 5.18385 Beta virt. eigenvalues -- 5.19526 5.21031 5.22482 5.23147 5.24180 Beta virt. eigenvalues -- 5.25868 5.26657 5.28031 5.28937 5.30509 Beta virt. eigenvalues -- 5.31687 5.33377 5.34804 5.35586 5.37706 Beta virt. eigenvalues -- 5.39926 5.42747 5.44363 5.45521 5.47953 Beta virt. eigenvalues -- 5.49218 5.49867 5.53894 5.56132 5.58779 Beta virt. eigenvalues -- 5.59900 5.60418 5.62163 5.66349 5.68659 Beta virt. eigenvalues -- 5.69574 5.70791 5.75954 5.78393 5.80212 Beta virt. eigenvalues -- 5.83380 5.86174 5.86597 5.88803 5.92698 Beta virt. eigenvalues -- 5.94745 5.97369 5.99448 6.01026 6.02306 Beta virt. eigenvalues -- 6.05060 6.06086 6.08222 6.10351 6.12629 Beta virt. eigenvalues -- 6.14190 6.15379 6.22116 6.28181 6.28928 Beta virt. eigenvalues -- 6.31837 6.34220 6.35035 6.39181 6.41017 Beta virt. eigenvalues -- 6.46919 6.50216 6.50374 6.53134 6.55249 Beta virt. eigenvalues -- 6.57408 6.60719 6.63744 6.64891 6.65793 Beta virt. eigenvalues -- 6.67964 6.69687 6.70642 6.72217 6.74837 Beta virt. eigenvalues -- 6.75794 6.79589 6.80779 6.86143 6.88779 Beta virt. eigenvalues -- 6.90665 6.91866 6.94710 6.96280 7.00402 Beta virt. eigenvalues -- 7.02687 7.05626 7.08912 7.11640 7.13476 Beta virt. eigenvalues -- 7.15359 7.22908 7.23392 7.28704 7.29257 Beta virt. eigenvalues -- 7.30963 7.36554 7.40659 7.46897 7.51731 Beta virt. eigenvalues -- 7.56480 7.66873 7.72937 7.87445 7.88624 Beta virt. eigenvalues -- 8.03685 8.24298 8.36339 8.44330 13.82402 Beta virt. eigenvalues -- 15.62485 15.92370 15.97088 17.48740 17.92198 Beta virt. eigenvalues -- 18.03517 18.32662 18.61579 19.80374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419697 0.478172 -0.002529 -0.016450 -0.140858 -0.017207 2 C 0.478172 7.264312 0.371834 0.550117 -0.662476 -0.243622 3 H -0.002529 0.371834 0.382762 -0.003937 0.014924 -0.035454 4 H -0.016450 0.550117 -0.003937 0.445994 -0.112477 -0.014930 5 C -0.140858 -0.662476 0.014924 -0.112477 8.506171 -1.299513 6 C -0.017207 -0.243622 -0.035454 -0.014930 -1.299513 7.058313 7 H -0.032422 -0.179244 -0.004499 -0.016862 -0.146341 0.300994 8 C 0.008225 0.023959 0.005479 0.004138 -0.032006 -0.233432 9 H 0.000044 -0.000063 0.000865 0.000558 0.059619 -0.023097 10 H 0.000263 -0.000826 0.001015 0.000385 0.052683 -0.195641 11 C 0.000201 0.002467 0.001394 0.000372 -0.021552 0.020131 12 H -0.000029 0.000707 -0.000044 0.000239 0.010613 -0.018241 13 H 0.000123 0.000732 -0.000047 0.000051 0.003199 -0.004650 14 H 0.000102 0.000970 0.000209 -0.000080 -0.005434 0.003572 15 C 0.007651 -0.172117 -0.025231 -0.077412 -0.965965 0.024924 16 H -0.003671 -0.030580 -0.007246 0.002189 0.046860 -0.019418 17 H 0.000946 0.008924 0.002815 -0.007057 -0.131373 -0.084445 18 H 0.001375 -0.065822 -0.005115 -0.014068 -0.189210 0.076486 19 O 0.030767 0.076430 0.000150 -0.001101 -0.518893 0.120787 20 O 0.010275 0.069006 -0.002133 0.008244 -0.327476 0.007699 21 O -0.009941 -0.004781 0.024417 -0.001529 -0.017365 -0.214309 22 O 0.017187 -0.012861 -0.031825 0.000477 0.072250 -0.173074 23 H 0.001334 0.002870 0.003273 -0.001095 -0.034263 0.028199 7 8 9 10 11 12 1 H -0.032422 0.008225 0.000044 0.000263 0.000201 -0.000029 2 C -0.179244 0.023959 -0.000063 -0.000826 0.002467 0.000707 3 H -0.004499 0.005479 0.000865 0.001015 0.001394 -0.000044 4 H -0.016862 0.004138 0.000558 0.000385 0.000372 0.000239 5 C -0.146341 -0.032006 0.059619 0.052683 -0.021552 0.010613 6 C 0.300994 -0.233432 -0.023097 -0.195641 0.020131 -0.018241 7 H 0.844979 -0.181830 -0.008487 -0.010071 -0.057455 -0.007915 8 C -0.181830 6.367298 0.368647 0.512407 -0.163662 0.002960 9 H -0.008487 0.368647 0.393831 -0.005222 -0.051977 0.002624 10 H -0.010071 0.512407 -0.005222 0.593695 -0.061375 -0.017753 11 C -0.057455 -0.163662 -0.051977 -0.061375 6.238345 0.398901 12 H -0.007915 0.002960 0.002624 -0.017753 0.398901 0.364144 13 H -0.014076 -0.006592 -0.006481 -0.006871 0.402535 0.018757 14 H -0.003214 -0.044154 -0.010890 -0.002008 0.435378 -0.015355 15 C 0.086625 -0.058354 -0.042719 -0.052334 -0.015677 -0.001184 16 H 0.007515 -0.000945 -0.001942 -0.010667 0.000822 0.000178 17 H 0.008436 0.000730 -0.002260 -0.011577 -0.005515 -0.000335 18 H 0.005190 -0.003489 -0.003859 0.000677 -0.000699 -0.000139 19 O 0.004768 -0.017686 -0.039240 -0.012491 0.003840 0.000093 20 O -0.006762 0.000316 0.009847 0.001882 0.000108 -0.000033 21 O -0.095370 0.069567 -0.001773 0.022747 -0.004514 -0.009758 22 O 0.015759 0.010629 -0.002186 0.000480 0.000887 -0.001007 23 H 0.010337 -0.003806 0.000382 -0.002827 0.001882 0.002389 13 14 15 16 17 18 1 H 0.000123 0.000102 0.007651 -0.003671 0.000946 0.001375 2 C 0.000732 0.000970 -0.172117 -0.030580 0.008924 -0.065822 3 H -0.000047 0.000209 -0.025231 -0.007246 0.002815 -0.005115 4 H 0.000051 -0.000080 -0.077412 0.002189 -0.007057 -0.014068 5 C 0.003199 -0.005434 -0.965965 0.046860 -0.131373 -0.189210 6 C -0.004650 0.003572 0.024924 -0.019418 -0.084445 0.076486 7 H -0.014076 -0.003214 0.086625 0.007515 0.008436 0.005190 8 C -0.006592 -0.044154 -0.058354 -0.000945 0.000730 -0.003489 9 H -0.006481 -0.010890 -0.042719 -0.001942 -0.002260 -0.003859 10 H -0.006871 -0.002008 -0.052334 -0.010667 -0.011577 0.000677 11 C 0.402535 0.435378 -0.015677 0.000822 -0.005515 -0.000699 12 H 0.018757 -0.015355 -0.001184 0.000178 -0.000335 -0.000139 13 H 0.377946 -0.009379 0.001653 0.000174 -0.000130 0.000148 14 H -0.009379 0.382185 0.000675 -0.000323 0.000249 -0.000034 15 C 0.001653 0.000675 7.174691 0.344664 0.480375 0.523283 16 H 0.000174 -0.000323 0.344664 0.363582 -0.023072 0.007099 17 H -0.000130 0.000249 0.480375 -0.023072 0.470925 -0.019890 18 H 0.000148 -0.000034 0.523283 0.007099 -0.019890 0.430842 19 O -0.000322 -0.000024 0.124528 -0.001239 0.037829 0.007310 20 O 0.000073 -0.000067 0.045094 0.000468 0.002668 0.039588 21 O 0.001091 0.004256 0.038657 0.020310 0.004366 0.002478 22 O -0.000396 -0.000060 -0.007558 0.001766 -0.000591 -0.000810 23 H -0.001363 0.000143 0.001613 -0.000348 0.000447 -0.000113 19 20 21 22 23 1 H 0.030767 0.010275 -0.009941 0.017187 0.001334 2 C 0.076430 0.069006 -0.004781 -0.012861 0.002870 3 H 0.000150 -0.002133 0.024417 -0.031825 0.003273 4 H -0.001101 0.008244 -0.001529 0.000477 -0.001095 5 C -0.518893 -0.327476 -0.017365 0.072250 -0.034263 6 C 0.120787 0.007699 -0.214309 -0.173074 0.028199 7 H 0.004768 -0.006762 -0.095370 0.015759 0.010337 8 C -0.017686 0.000316 0.069567 0.010629 -0.003806 9 H -0.039240 0.009847 -0.001773 -0.002186 0.000382 10 H -0.012491 0.001882 0.022747 0.000480 -0.002827 11 C 0.003840 0.000108 -0.004514 0.000887 0.001882 12 H 0.000093 -0.000033 -0.009758 -0.001007 0.002389 13 H -0.000322 0.000073 0.001091 -0.000396 -0.001363 14 H -0.000024 -0.000067 0.004256 -0.000060 0.000143 15 C 0.124528 0.045094 0.038657 -0.007558 0.001613 16 H -0.001239 0.000468 0.020310 0.001766 -0.000348 17 H 0.037829 0.002668 0.004366 -0.000591 0.000447 18 H 0.007310 0.039588 0.002478 -0.000810 -0.000113 19 O 8.768838 -0.281593 0.014655 0.001082 0.000268 20 O -0.281593 8.904559 -0.002387 0.000360 -0.000047 21 O 0.014655 -0.002387 8.879642 -0.185361 0.014665 22 O 0.001082 0.000360 -0.185361 8.504272 0.094392 23 H 0.000268 -0.000047 0.014665 0.094392 0.751697 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002089 -0.025798 0.000347 -0.003957 0.014897 0.007617 2 C -0.025798 0.019162 0.023372 0.001542 0.085237 -0.094366 3 H 0.000347 0.023372 -0.003009 0.004962 -0.011881 -0.005204 4 H -0.003957 0.001542 0.004962 -0.003404 0.005874 -0.013502 5 C 0.014897 0.085237 -0.011881 0.005874 -0.024159 -0.080834 6 C 0.007617 -0.094366 -0.005204 -0.013502 -0.080834 0.152790 7 H 0.004493 -0.005273 -0.003644 -0.001158 -0.080675 0.028979 8 C -0.000727 -0.002686 0.000493 0.000037 -0.005085 -0.014668 9 H -0.000156 -0.003298 -0.000142 -0.000119 -0.001269 -0.004148 10 H -0.000023 -0.000241 0.000084 -0.000135 -0.002944 0.000842 11 C -0.000088 0.000765 0.000310 -0.000013 0.002799 0.008353 12 H -0.000035 -0.000044 0.000085 -0.000021 0.001016 -0.000611 13 H 0.000052 0.000339 0.000107 -0.000042 0.001580 -0.002353 14 H -0.000019 -0.000022 -0.000017 0.000019 0.000065 0.002025 15 C 0.002881 0.041932 -0.005162 0.009229 0.049575 -0.001036 16 H 0.000021 -0.008414 0.000170 -0.001246 -0.005778 0.002564 17 H 0.000125 0.017587 0.000480 0.001978 0.000950 -0.006071 18 H 0.000425 -0.009662 -0.001435 -0.000935 0.007028 0.007312 19 O 0.001879 -0.056420 0.000226 -0.009149 0.044626 0.031987 20 O -0.004716 0.014760 0.001702 0.006758 -0.017337 -0.002843 21 O 0.000221 0.001382 -0.000620 0.000341 0.001439 -0.000127 22 O -0.000135 0.000162 0.000510 -0.000094 0.001163 -0.002168 23 H 0.000121 0.000054 -0.000171 0.000002 -0.001428 0.000527 7 8 9 10 11 12 1 H 0.004493 -0.000727 -0.000156 -0.000023 -0.000088 -0.000035 2 C -0.005273 -0.002686 -0.003298 -0.000241 0.000765 -0.000044 3 H -0.003644 0.000493 -0.000142 0.000084 0.000310 0.000085 4 H -0.001158 0.000037 -0.000119 -0.000135 -0.000013 -0.000021 5 C -0.080675 -0.005085 -0.001269 -0.002944 0.002799 0.001016 6 C 0.028979 -0.014668 -0.004148 0.000842 0.008353 -0.000611 7 H 0.063448 0.018425 0.008817 0.002688 -0.018922 -0.003146 8 C 0.018425 0.027124 0.002468 0.002054 -0.024610 -0.003715 9 H 0.008817 0.002468 0.006279 -0.000798 -0.008250 -0.001523 10 H 0.002688 0.002054 -0.000798 0.000689 -0.000650 -0.000572 11 C -0.018922 -0.024610 -0.008250 -0.000650 0.025809 0.004224 12 H -0.003146 -0.003715 -0.001523 -0.000572 0.004224 0.001287 13 H -0.006910 -0.008017 -0.002795 -0.000538 0.009461 0.002763 14 H 0.000632 0.002127 0.001117 0.000615 -0.003781 -0.000853 15 C -0.009167 0.005546 0.004275 0.000112 0.002000 0.000652 16 H 0.001554 -0.000335 0.000291 0.000679 -0.000406 -0.000046 17 H -0.004336 0.001547 -0.000832 -0.001371 0.001000 0.000290 18 H 0.000969 0.000353 0.000305 0.000198 0.000059 0.000009 19 O 0.007128 0.001310 -0.000583 -0.000056 0.001085 0.000153 20 O -0.000819 -0.000546 0.001554 0.000410 -0.000339 -0.000057 21 O -0.002317 -0.000506 -0.000449 -0.001048 0.001030 0.000262 22 O -0.000863 -0.000385 -0.000199 -0.000181 0.000532 0.000124 23 H 0.001389 0.000125 0.000062 0.000084 -0.000295 -0.000104 13 14 15 16 17 18 1 H 0.000052 -0.000019 0.002881 0.000021 0.000125 0.000425 2 C 0.000339 -0.000022 0.041932 -0.008414 0.017587 -0.009662 3 H 0.000107 -0.000017 -0.005162 0.000170 0.000480 -0.001435 4 H -0.000042 0.000019 0.009229 -0.001246 0.001978 -0.000935 5 C 0.001580 0.000065 0.049575 -0.005778 0.000950 0.007028 6 C -0.002353 0.002025 -0.001036 0.002564 -0.006071 0.007312 7 H -0.006910 0.000632 -0.009167 0.001554 -0.004336 0.000969 8 C -0.008017 0.002127 0.005546 -0.000335 0.001547 0.000353 9 H -0.002795 0.001117 0.004275 0.000291 -0.000832 0.000305 10 H -0.000538 0.000615 0.000112 0.000679 -0.001371 0.000198 11 C 0.009461 -0.003781 0.002000 -0.000406 0.001000 0.000059 12 H 0.002763 -0.000853 0.000652 -0.000046 0.000290 0.000009 13 H 0.007362 -0.002088 0.000199 -0.000084 0.000148 0.000038 14 H -0.002088 0.000606 -0.000175 0.000012 -0.000050 -0.000023 15 C 0.000199 -0.000175 -0.064705 0.011483 -0.015024 -0.005761 16 H -0.000084 0.000012 0.011483 -0.005151 0.000693 0.003724 17 H 0.000148 -0.000050 -0.015024 0.000693 0.012889 -0.009566 18 H 0.000038 -0.000023 -0.005761 0.003724 -0.009566 0.005893 19 O 0.000292 -0.000146 -0.026540 -0.000338 0.008832 -0.006191 20 O -0.000099 0.000019 0.000871 0.001348 -0.010654 0.005944 21 O 0.000314 -0.000027 -0.000948 -0.000049 0.000506 -0.000328 22 O 0.000238 -0.000015 0.001192 -0.000087 0.000275 -0.000022 23 H -0.000127 0.000009 -0.000350 0.000022 -0.000052 -0.000008 19 20 21 22 23 1 H 0.001879 -0.004716 0.000221 -0.000135 0.000121 2 C -0.056420 0.014760 0.001382 0.000162 0.000054 3 H 0.000226 0.001702 -0.000620 0.000510 -0.000171 4 H -0.009149 0.006758 0.000341 -0.000094 0.000002 5 C 0.044626 -0.017337 0.001439 0.001163 -0.001428 6 C 0.031987 -0.002843 -0.000127 -0.002168 0.000527 7 H 0.007128 -0.000819 -0.002317 -0.000863 0.001389 8 C 0.001310 -0.000546 -0.000506 -0.000385 0.000125 9 H -0.000583 0.001554 -0.000449 -0.000199 0.000062 10 H -0.000056 0.000410 -0.001048 -0.000181 0.000084 11 C 0.001085 -0.000339 0.001030 0.000532 -0.000295 12 H 0.000153 -0.000057 0.000262 0.000124 -0.000104 13 H 0.000292 -0.000099 0.000314 0.000238 -0.000127 14 H -0.000146 0.000019 -0.000027 -0.000015 0.000009 15 C -0.026540 0.000871 -0.000948 0.001192 -0.000350 16 H -0.000338 0.001348 -0.000049 -0.000087 0.000022 17 H 0.008832 -0.010654 0.000506 0.000275 -0.000052 18 H -0.006191 0.005944 -0.000328 -0.000022 -0.000008 19 O 0.464794 -0.174161 0.000983 -0.000124 0.000074 20 O -0.174161 0.890130 -0.000692 0.000058 -0.000020 21 O 0.000983 -0.000692 -0.000221 0.000182 -0.000125 22 O -0.000124 0.000058 0.000182 0.000107 0.000047 23 H 0.000074 -0.000020 -0.000125 0.000047 0.000094 Mulliken charges and spin densities: 1 2 1 H 0.246742 -0.000485 2 C -1.478108 0.000070 3 H 0.308922 0.001563 4 H 0.254232 -0.003034 5 C 1.838883 -0.015142 6 C 0.935926 0.015064 7 H 0.479945 0.001291 8 C -0.628398 0.000328 9 H 0.363779 0.000609 10 H 0.203429 -0.000101 11 C -1.124839 0.000072 12 H 0.270187 0.000141 13 H 0.243825 -0.000161 14 H 0.263282 0.000031 15 C -1.435881 0.001080 16 H 0.303821 0.000627 17 H 0.267535 -0.000658 18 H 0.208771 -0.001674 19 O -0.318757 0.289661 20 O -0.479691 0.711269 21 O -0.549763 -0.000796 22 O -0.303813 0.000317 23 H 0.129971 -0.000073 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.668211 -0.001886 5 C 1.838883 -0.015142 6 C 1.415872 0.016355 8 C -0.061191 0.000836 11 C -0.347545 0.000083 15 C -0.655755 -0.000625 19 O -0.318757 0.289661 20 O -0.479691 0.711269 21 O -0.549763 -0.000796 22 O -0.173842 0.000244 APT charges: 1 1 H 0.004451 2 C -0.050241 3 H 0.038247 4 H 0.013697 5 C 0.391061 6 C 0.394367 7 H -0.028606 8 C 0.036331 9 H 0.000777 10 H -0.011608 11 C 0.061166 12 H -0.009401 13 H -0.016949 14 H -0.021206 15 C -0.052467 16 H 0.034048 17 H 0.004815 18 H 0.016756 19 O -0.328272 20 O -0.115419 21 O -0.308988 22 O -0.298309 23 H 0.245749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.006154 5 C 0.391061 6 C 0.365761 8 C 0.025500 11 C 0.013610 15 C 0.003152 19 O -0.328272 20 O -0.115419 21 O -0.308988 22 O -0.052560 Electronic spatial extent (au): = 1622.7947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7632 Y= 0.4283 Z= 0.2213 Tot= 2.8050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5638 YY= -62.2718 ZZ= -60.7361 XY= -2.7665 XZ= -5.2116 YZ= -3.2135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7066 YY= -0.4146 ZZ= 1.1211 XY= -2.7665 XZ= -5.2116 YZ= -3.2135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.2387 YYY= 1.8026 ZZZ= -4.5032 XYY= 7.8931 XXY= 22.4362 XXZ= -1.4358 XZZ= 0.5216 YZZ= 3.3373 YYZ= -1.4334 XYZ= -2.1247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.1843 YYYY= -653.2577 ZZZZ= -270.6567 XXXY= 47.4936 XXXZ= -22.1887 YYYX= 35.7850 YYYZ= -7.3205 ZZZX= 6.3478 ZZZY= 0.0399 XXYY= -275.6671 XXZZ= -233.5094 YYZZ= -152.6873 XXYZ= -22.5539 YYXZ= -8.7972 ZZXY= 9.9180 N-N= 6.110554221840D+02 E-N=-2.479982562036D+03 KE= 5.340817580923D+02 Exact polarizability: 104.953 0.990 95.437 -1.507 -2.039 82.857 Approx polarizability: 104.936 4.056 100.285 -0.432 -1.834 94.694 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.97081 -0.34641 -0.32383 2 C(13) 0.00338 3.80115 1.35635 1.26793 3 H(1) -0.00032 -1.43958 -0.51368 -0.48019 4 H(1) -0.00019 -0.84957 -0.30315 -0.28338 5 C(13) -0.00907 -10.19971 -3.63951 -3.40226 6 C(13) -0.00157 -1.76342 -0.62923 -0.58821 7 H(1) -0.00003 -0.12900 -0.04603 -0.04303 8 C(13) 0.00038 0.42751 0.15255 0.14260 9 H(1) 0.00017 0.75584 0.26970 0.25212 10 H(1) 0.00004 0.18910 0.06748 0.06308 11 C(13) 0.00002 0.02206 0.00787 0.00736 12 H(1) 0.00006 0.27413 0.09782 0.09144 13 H(1) 0.00001 0.04296 0.01533 0.01433 14 H(1) 0.00000 0.02076 0.00741 0.00692 15 C(13) 0.00263 2.95147 1.05316 0.98451 16 H(1) -0.00048 -2.16061 -0.77096 -0.72070 17 H(1) -0.00025 -1.11129 -0.39653 -0.37069 18 H(1) -0.00003 -0.12620 -0.04503 -0.04210 19 O(17) 0.03964 -24.03086 -8.57481 -8.01583 20 O(17) 0.03987 -24.17129 -8.62492 -8.06267 21 O(17) -0.00044 0.26844 0.09579 0.08954 22 O(17) 0.00005 -0.03079 -0.01099 -0.01027 23 H(1) 0.00000 -0.00173 -0.00062 -0.00058 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003669 0.007204 -0.003535 2 Atom -0.004007 0.019295 -0.015288 3 Atom -0.001655 0.004220 -0.002565 4 Atom -0.005895 0.014114 -0.008219 5 Atom -0.000024 0.002305 -0.002280 6 Atom 0.007685 -0.003656 -0.004028 7 Atom 0.007686 -0.003326 -0.004360 8 Atom 0.006250 -0.003069 -0.003180 9 Atom 0.007457 -0.002379 -0.005078 10 Atom 0.002573 -0.002266 -0.000307 11 Atom 0.002649 -0.001289 -0.001360 12 Atom 0.001721 -0.000869 -0.000852 13 Atom 0.002353 -0.001189 -0.001164 14 Atom 0.001488 -0.000623 -0.000865 15 Atom -0.006591 -0.011576 0.018167 16 Atom -0.001134 -0.001430 0.002564 17 Atom -0.002774 -0.005560 0.008334 18 Atom -0.005399 -0.003749 0.009148 19 Atom -0.817839 0.301677 0.516162 20 Atom -1.463483 0.526996 0.936487 21 Atom -0.002069 0.001343 0.000726 22 Atom 0.000896 0.000424 -0.001321 23 Atom 0.000960 -0.000084 -0.000875 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004506 -0.001345 -0.003878 2 Atom -0.008230 0.002181 0.000856 3 Atom 0.002869 0.001491 0.002719 4 Atom 0.000775 -0.000219 0.004453 5 Atom 0.008268 0.006363 0.007188 6 Atom 0.005905 0.002786 0.000498 7 Atom 0.004287 -0.002257 -0.001044 8 Atom 0.000172 0.003382 0.000343 9 Atom -0.005962 0.003310 -0.001689 10 Atom -0.000535 0.002833 -0.000349 11 Atom -0.000565 0.000207 -0.000070 12 Atom 0.000041 0.000270 0.000001 13 Atom -0.000675 -0.000656 0.000101 14 Atom -0.000807 0.000305 -0.000111 15 Atom 0.002950 -0.002298 0.005768 16 Atom 0.002168 0.002986 0.003329 17 Atom -0.000384 0.006252 -0.000931 18 Atom 0.000502 0.001478 0.008062 19 Atom -0.176027 0.237823 -1.190297 20 Atom -0.365925 0.400058 -2.205632 21 Atom 0.000555 -0.001021 0.000858 22 Atom 0.001900 0.000278 0.000012 23 Atom 0.001165 0.000026 0.000026 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.827 -1.009 -0.943 0.9283 -0.3616 -0.0872 1 H(1) Bbb -0.0048 -2.545 -0.908 -0.849 0.1830 0.2399 0.9534 Bcc 0.0101 5.371 1.917 1.792 0.3238 0.9009 -0.2889 Baa -0.0159 -2.131 -0.760 -0.711 -0.2322 -0.0779 0.9695 2 C(13) Bbb -0.0060 -0.809 -0.289 -0.270 0.9245 0.2922 0.2449 Bcc 0.0219 2.940 1.049 0.981 -0.3023 0.9532 0.0042 Baa -0.0037 -1.996 -0.712 -0.666 -0.4319 -0.1482 0.8897 3 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 0.8233 -0.4676 0.3218 Bcc 0.0064 3.438 1.227 1.147 0.3684 0.8714 0.3240 Baa -0.0091 -4.863 -1.735 -1.622 0.1121 -0.1907 0.9752 4 H(1) Bbb -0.0059 -3.137 -1.119 -1.046 0.9931 -0.0125 -0.1166 Bcc 0.0150 8.000 2.855 2.668 0.0344 0.9816 0.1880 Baa -0.0077 -1.029 -0.367 -0.343 -0.4409 -0.2548 0.8606 5 C(13) Bbb -0.0072 -0.966 -0.345 -0.322 -0.6902 0.7092 -0.1436 Bcc 0.0149 1.995 0.712 0.665 0.5738 0.6573 0.4885 Baa -0.0064 -0.857 -0.306 -0.286 -0.4197 0.8507 0.3165 6 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 -0.0367 -0.3643 0.9305 Bcc 0.0107 1.438 0.513 0.480 0.9069 0.3790 0.1841 Baa -0.0050 -2.694 -0.961 -0.899 -0.1151 0.7084 0.6963 7 H(1) Bbb -0.0045 -2.426 -0.866 -0.809 0.3484 -0.6277 0.6962 Bcc 0.0096 5.120 1.827 1.708 0.9303 0.3227 -0.1745 Baa -0.0043 -0.581 -0.207 -0.194 -0.2944 -0.2136 0.9315 8 C(13) Bbb -0.0030 -0.405 -0.144 -0.135 -0.0895 0.9766 0.1956 Bcc 0.0073 0.985 0.352 0.329 0.9515 0.0258 0.3066 Baa -0.0059 -3.173 -1.132 -1.058 -0.1366 0.2280 0.9640 9 H(1) Bbb -0.0052 -2.760 -0.985 -0.921 0.4530 0.8798 -0.1439 Bcc 0.0111 5.933 2.117 1.979 0.8810 -0.4171 0.2235 Baa -0.0023 -1.242 -0.443 -0.414 0.0486 0.9935 0.1034 10 H(1) Bbb -0.0020 -1.090 -0.389 -0.364 -0.5272 -0.0624 0.8474 Bcc 0.0044 2.333 0.832 0.778 0.8483 -0.0957 0.5207 Baa -0.0014 -0.189 -0.068 -0.063 0.0597 0.6918 0.7197 11 C(13) Bbb -0.0013 -0.178 -0.064 -0.059 0.1366 0.7085 -0.6924 Bcc 0.0027 0.368 0.131 0.123 0.9888 -0.1396 0.0522 Baa -0.0009 -0.470 -0.168 -0.157 -0.1034 0.2893 0.9516 12 H(1) Bbb -0.0009 -0.464 -0.165 -0.155 0.0150 0.9571 -0.2893 Bcc 0.0017 0.934 0.333 0.311 0.9945 0.0157 0.1033 Baa -0.0013 -0.706 -0.252 -0.235 0.2349 0.8818 0.4089 13 H(1) Bbb -0.0013 -0.679 -0.242 -0.226 0.0807 -0.4369 0.8959 Bcc 0.0026 1.384 0.494 0.462 0.9687 -0.1775 -0.1738 Baa -0.0009 -0.485 -0.173 -0.162 0.0598 0.5035 0.8619 14 H(1) Bbb -0.0009 -0.476 -0.170 -0.159 0.3354 0.8031 -0.4925 Bcc 0.0018 0.961 0.343 0.320 0.9402 -0.3185 0.1209 Baa -0.0141 -1.897 -0.677 -0.633 -0.4069 0.8938 -0.1885 15 C(13) Bbb -0.0052 -0.701 -0.250 -0.234 0.9110 0.4122 -0.0121 Bcc 0.0194 2.598 0.927 0.867 -0.0669 0.1767 0.9820 Baa -0.0035 -1.894 -0.676 -0.632 -0.4801 0.8474 -0.2269 16 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 0.7562 0.2687 -0.5966 Bcc 0.0063 3.345 1.194 1.116 0.4446 0.4580 0.7698 Baa -0.0056 -3.008 -1.073 -1.003 -0.4242 0.8710 0.2479 17 H(1) Bbb -0.0056 -2.969 -1.060 -0.991 0.8080 0.4876 -0.3308 Bcc 0.0112 5.978 2.133 1.994 0.4090 -0.0599 0.9106 Baa -0.0076 -4.077 -1.455 -1.360 0.0880 0.8949 -0.4375 18 H(1) Bbb -0.0055 -2.941 -1.049 -0.981 0.9926 -0.1155 -0.0366 Bcc 0.0132 7.017 2.504 2.341 0.0832 0.4310 0.8985 Baa -0.8648 62.574 22.328 20.872 0.9265 -0.1910 -0.3242 19 O(17) Bbb -0.7745 56.044 19.998 18.694 0.3570 0.7185 0.5969 Bcc 1.6393 -118.618 -42.326 -39.567 0.1189 -0.6687 0.7339 Baa -1.5292 110.650 39.483 36.909 0.9925 0.0962 -0.0750 20 O(17) Bbb -1.4834 107.334 38.300 35.803 -0.0204 0.7372 0.6753 Bcc 3.0125 -217.984 -77.782 -72.712 0.1202 -0.6688 0.7337 Baa -0.0026 0.186 0.066 0.062 0.9187 -0.2045 0.3380 21 O(17) Bbb 0.0006 -0.045 -0.016 -0.015 -0.3930 -0.5605 0.7290 Bcc 0.0020 -0.141 -0.050 -0.047 -0.0403 0.8025 0.5953 Baa -0.0015 0.107 0.038 0.036 -0.4453 0.4411 0.7792 22 O(17) Bbb -0.0011 0.081 0.029 0.027 0.4892 -0.6090 0.6243 Bcc 0.0026 -0.187 -0.067 -0.062 0.7499 0.6592 0.0553 Baa -0.0009 -0.468 -0.167 -0.156 0.0901 -0.1644 0.9823 23 H(1) Bbb -0.0008 -0.447 -0.159 -0.149 -0.5362 0.8231 0.1869 Bcc 0.0017 0.915 0.326 0.305 0.8393 0.5436 0.0140 --------------------------------------------------------------------------------- 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 --- -10.7658 -0.0007 -0.0004 0.0004 4.2460 10.4396 Low frequencies --- 61.2497 91.4466 100.3978 Diagonal vibrational polarizability: 14.5430739 33.8154234 41.8577011 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 -- 61.2490 91.4398 100.3913 Red. masses -- 4.3768 2.4896 6.9520 Frc consts -- 0.0097 0.0123 0.0413 IR Inten -- 2.7831 0.4837 0.3192 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.16 0.25 -0.03 -0.04 -0.05 -0.12 -0.29 -0.11 2 6 0.01 0.03 0.24 0.00 -0.01 -0.04 -0.02 -0.13 -0.06 3 1 0.04 -0.06 0.33 0.05 0.00 -0.08 0.08 -0.06 -0.22 4 1 0.02 0.05 0.26 0.01 0.04 -0.01 0.00 -0.08 0.04 5 6 -0.01 -0.04 0.06 -0.03 -0.01 -0.02 0.01 -0.07 0.07 6 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.04 0.01 -0.05 0.02 7 1 -0.07 -0.09 0.02 -0.02 0.05 -0.03 -0.03 -0.04 0.02 8 6 0.03 0.02 0.09 -0.02 -0.04 -0.13 0.09 -0.02 -0.01 9 1 0.07 -0.02 0.10 0.09 -0.05 -0.39 0.13 -0.06 0.01 10 1 0.00 0.06 0.09 -0.22 -0.22 -0.12 0.13 -0.03 -0.01 11 6 0.06 0.06 0.14 0.12 0.17 0.09 0.09 0.07 -0.07 12 1 0.02 0.10 0.14 0.03 0.15 0.42 0.04 0.12 -0.09 13 1 0.10 0.04 0.14 0.36 0.41 0.05 0.04 0.08 -0.07 14 1 0.09 0.09 0.17 0.10 0.11 -0.04 0.17 0.10 -0.10 15 6 -0.03 -0.22 0.03 0.00 0.02 -0.01 0.06 0.07 0.10 16 1 0.00 -0.32 0.12 0.05 0.00 -0.03 -0.10 0.28 0.03 17 1 -0.07 -0.26 -0.10 -0.04 0.02 -0.01 0.27 0.15 0.26 18 1 -0.02 -0.19 0.05 0.02 0.07 0.02 0.01 -0.13 0.04 19 8 -0.02 0.07 -0.07 -0.07 -0.01 0.02 -0.01 -0.21 0.25 20 8 -0.03 0.10 -0.11 -0.07 0.00 0.09 -0.10 0.35 -0.30 21 8 -0.03 0.06 -0.08 -0.05 -0.04 0.02 -0.01 -0.02 0.01 22 8 0.03 -0.07 -0.25 0.12 -0.07 0.00 -0.08 -0.01 0.01 23 1 0.04 -0.14 -0.23 0.14 -0.15 0.09 -0.09 0.03 -0.01 4 5 6 A A A Frequencies -- 111.2354 183.8864 210.0134 Red. masses -- 3.9248 1.9770 2.1413 Frc consts -- 0.0286 0.0394 0.0556 IR Inten -- 1.9614 3.6633 2.8925 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.07 0.02 -0.10 0.03 0.06 -0.11 0.01 0.01 2 6 0.04 0.02 0.01 -0.10 0.00 0.06 -0.11 -0.05 0.00 3 1 0.02 0.00 0.05 -0.15 0.02 0.07 -0.19 -0.04 0.04 4 1 0.04 -0.01 0.01 -0.10 -0.07 0.05 -0.11 -0.15 -0.02 5 6 0.05 0.00 -0.04 -0.01 0.04 0.05 0.00 -0.02 -0.04 6 6 0.04 -0.05 -0.09 -0.01 0.05 0.01 0.00 0.06 -0.07 7 1 0.02 -0.09 -0.10 -0.06 0.06 0.00 0.04 0.09 -0.06 8 6 -0.01 -0.06 -0.04 -0.09 -0.01 -0.07 -0.04 0.05 -0.03 9 1 0.02 -0.04 -0.16 -0.11 0.06 -0.20 -0.06 0.07 0.00 10 1 -0.18 -0.09 -0.03 -0.18 -0.13 -0.06 -0.08 0.10 -0.03 11 6 0.08 -0.07 0.18 -0.06 -0.05 0.03 -0.03 -0.08 0.07 12 1 0.08 -0.13 0.38 0.07 -0.29 0.44 -0.02 -0.05 -0.06 13 1 0.28 0.03 0.16 0.10 0.37 0.00 0.01 -0.29 0.08 14 1 -0.05 -0.13 0.18 -0.32 -0.27 -0.26 -0.06 -0.01 0.27 15 6 0.10 -0.01 -0.03 0.00 0.04 0.06 0.15 -0.05 -0.01 16 1 0.25 -0.13 -0.03 -0.05 0.10 0.04 0.44 -0.28 -0.04 17 1 -0.05 -0.06 -0.09 0.07 0.06 0.09 -0.10 -0.14 -0.14 18 1 0.14 0.15 0.06 -0.01 -0.03 0.04 0.23 0.22 0.20 19 8 -0.03 0.04 -0.03 0.08 -0.02 0.05 -0.02 -0.06 0.02 20 8 -0.02 0.08 0.05 0.07 -0.06 -0.09 -0.03 0.04 -0.02 21 8 0.10 -0.09 -0.12 0.06 0.02 -0.03 -0.05 0.06 0.01 22 8 -0.28 0.09 0.08 0.03 0.02 -0.03 0.11 0.06 0.02 23 1 -0.34 0.28 -0.16 -0.01 -0.06 -0.18 0.19 0.12 0.30 7 8 9 A A A Frequencies -- 224.0009 227.6678 248.9792 Red. masses -- 1.3990 1.2114 1.3151 Frc consts -- 0.0414 0.0370 0.0480 IR Inten -- 34.1209 4.0568 52.5090 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.12 -0.07 -0.38 -0.15 -0.08 0.11 0.14 0.10 2 6 0.05 -0.01 -0.01 -0.04 0.00 0.03 -0.02 0.03 0.05 3 1 0.24 -0.01 -0.15 0.26 0.02 -0.22 -0.16 0.00 0.18 4 1 0.08 0.11 0.16 0.00 0.14 0.39 -0.03 -0.05 -0.09 5 6 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.02 6 6 0.02 0.01 0.01 0.00 0.02 -0.04 -0.01 -0.01 -0.02 7 1 0.05 0.03 0.02 -0.01 0.03 -0.04 -0.03 0.01 -0.02 8 6 0.03 0.00 0.00 -0.02 0.02 -0.02 -0.03 -0.03 -0.05 9 1 0.00 0.03 0.00 -0.02 0.01 -0.02 -0.01 -0.03 -0.12 10 1 0.03 -0.01 0.00 -0.04 0.04 -0.02 -0.09 -0.08 -0.05 11 6 0.01 -0.07 0.00 0.00 -0.02 0.05 0.01 0.01 0.02 12 1 0.13 -0.25 0.21 -0.04 0.06 -0.08 -0.10 0.17 -0.15 13 1 0.05 0.20 -0.03 0.03 -0.23 0.06 0.03 -0.24 0.03 14 1 -0.18 -0.23 -0.21 0.04 0.07 0.24 0.14 0.15 0.24 15 6 0.00 -0.04 -0.02 0.01 -0.02 -0.01 -0.01 0.05 0.02 16 1 -0.11 0.06 -0.01 -0.24 0.21 -0.02 -0.13 0.19 0.00 17 1 0.13 0.00 0.01 0.32 0.07 0.08 0.12 0.11 0.11 18 1 -0.03 -0.18 -0.07 -0.06 -0.35 -0.10 -0.05 -0.08 -0.04 19 8 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.02 0.01 0.02 20 8 -0.01 0.02 0.04 -0.01 -0.02 0.00 0.03 -0.03 -0.03 21 8 -0.07 0.06 0.03 0.03 -0.01 -0.02 0.02 -0.04 -0.03 22 8 -0.03 0.01 -0.06 0.04 0.03 0.04 -0.02 -0.04 -0.04 23 1 0.14 0.35 0.55 -0.02 -0.09 -0.15 0.16 0.39 0.58 10 11 12 A A A Frequencies -- 255.9500 294.1061 309.9436 Red. masses -- 1.3960 2.5933 2.4189 Frc consts -- 0.0539 0.1322 0.1369 IR Inten -- 5.0845 15.2881 2.4996 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.18 -0.11 0.19 0.13 0.08 -0.14 0.09 0.02 2 6 0.03 0.03 0.01 0.07 0.03 0.03 -0.10 0.01 0.02 3 1 0.39 0.04 -0.26 -0.02 -0.02 0.15 -0.18 0.02 0.06 4 1 0.07 0.23 0.36 0.06 0.00 -0.09 -0.10 -0.12 0.04 5 6 -0.01 0.01 0.02 0.03 -0.01 -0.01 0.00 0.01 -0.05 6 6 -0.02 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.05 -0.01 7 1 -0.02 -0.01 0.02 0.07 0.10 0.03 0.06 -0.11 0.00 8 6 -0.04 -0.02 0.00 -0.02 -0.06 -0.10 0.02 0.01 0.12 9 1 -0.03 -0.02 -0.05 -0.03 0.00 -0.26 0.04 -0.07 0.30 10 1 -0.06 -0.06 0.00 -0.11 -0.21 -0.10 0.16 0.16 0.11 11 6 -0.04 0.05 -0.01 0.03 -0.09 0.01 -0.02 0.06 0.00 12 1 -0.10 0.12 -0.07 -0.02 -0.02 -0.08 0.02 -0.01 0.12 13 1 -0.06 -0.01 -0.01 0.10 -0.29 0.02 -0.09 0.30 -0.01 14 1 0.06 0.10 0.02 0.05 0.00 0.21 -0.03 -0.03 -0.23 15 6 0.03 0.04 0.04 0.10 0.06 0.01 0.20 0.07 0.00 16 1 0.31 -0.18 0.01 0.03 0.21 -0.07 0.17 0.27 -0.18 17 1 -0.25 -0.04 -0.05 0.25 0.12 0.11 0.44 0.15 0.10 18 1 0.12 0.36 0.17 0.08 -0.07 0.03 0.19 -0.10 0.14 19 8 0.05 0.02 0.00 0.03 0.02 -0.01 -0.03 0.07 -0.10 20 8 0.05 -0.05 -0.06 0.04 0.00 -0.01 -0.02 -0.02 -0.04 21 8 -0.02 -0.02 0.02 -0.19 0.10 0.12 -0.03 -0.07 0.02 22 8 -0.05 -0.04 -0.02 -0.07 -0.03 -0.04 -0.01 -0.09 0.02 23 1 -0.01 0.05 0.10 -0.18 -0.39 -0.40 0.01 -0.05 0.10 13 14 15 A A A Frequencies -- 333.1689 348.2611 411.5298 Red. masses -- 3.5636 2.7695 3.3417 Frc consts -- 0.2331 0.1979 0.3334 IR Inten -- 1.2061 0.4404 2.2599 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.24 0.18 -0.37 0.01 0.01 -0.24 0.38 0.14 2 6 0.18 0.09 0.12 -0.16 -0.01 0.06 -0.04 0.06 0.14 3 1 0.32 -0.12 0.30 -0.13 0.04 -0.01 0.06 -0.12 0.30 4 1 0.18 0.31 0.06 -0.14 -0.11 0.25 -0.02 0.04 0.37 5 6 -0.05 -0.04 -0.01 -0.03 0.01 0.01 0.05 -0.01 -0.15 6 6 -0.05 -0.02 -0.09 0.04 -0.01 0.02 0.01 -0.02 -0.10 7 1 -0.09 -0.05 -0.10 0.02 0.03 0.03 0.11 -0.03 -0.09 8 6 0.05 0.06 0.01 0.17 -0.02 -0.03 -0.02 0.02 0.03 9 1 0.06 -0.01 0.18 0.17 -0.04 0.00 0.00 -0.03 0.15 10 1 0.11 0.22 0.01 0.19 -0.02 -0.03 0.02 0.18 0.02 11 6 0.03 -0.03 0.01 0.18 -0.13 -0.04 -0.03 0.03 0.00 12 1 0.12 -0.12 0.07 0.26 -0.19 -0.06 -0.02 0.01 0.04 13 1 0.04 0.05 0.00 0.20 -0.19 -0.03 -0.06 0.11 0.00 14 1 -0.08 -0.10 -0.05 0.08 -0.15 0.03 -0.03 0.00 -0.07 15 6 0.01 0.10 0.03 -0.12 0.13 0.02 -0.07 0.06 -0.19 16 1 0.07 0.15 -0.08 0.03 0.03 -0.02 -0.09 0.03 -0.13 17 1 -0.02 0.13 0.15 -0.35 0.10 0.08 -0.21 0.05 -0.12 18 1 0.03 0.18 0.05 -0.07 0.40 -0.01 -0.07 0.16 -0.34 19 8 -0.10 -0.10 0.04 -0.04 0.06 -0.05 0.11 -0.15 0.07 20 8 -0.11 -0.17 -0.12 -0.03 -0.01 -0.02 0.10 0.10 0.09 21 8 -0.06 0.00 -0.09 0.01 0.01 0.03 -0.08 -0.04 0.00 22 8 0.06 0.10 0.07 0.00 -0.02 -0.01 -0.02 -0.06 0.02 23 1 0.04 0.00 0.02 0.01 -0.02 0.00 -0.02 -0.10 0.01 16 17 18 A A A Frequencies -- 452.5897 467.3606 540.1129 Red. masses -- 3.3073 4.7331 3.6757 Frc consts -- 0.3992 0.6091 0.6318 IR Inten -- 2.6987 3.7175 4.4040 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.14 -0.09 0.11 -0.28 -0.05 0.14 -0.12 0.04 2 6 -0.05 0.21 -0.10 0.02 -0.09 -0.04 0.07 -0.10 0.02 3 1 -0.06 0.24 -0.13 -0.04 0.02 -0.14 0.10 -0.13 0.04 4 1 -0.05 0.25 -0.17 0.01 -0.09 -0.16 0.06 -0.02 -0.04 5 6 -0.06 0.17 0.00 -0.02 -0.05 0.10 0.01 -0.07 0.02 6 6 -0.04 0.03 -0.03 -0.16 -0.07 -0.16 0.01 0.15 -0.05 7 1 -0.04 0.07 -0.03 -0.34 -0.09 -0.18 -0.01 0.38 -0.03 8 6 0.07 0.06 -0.02 0.03 0.06 -0.03 -0.01 0.28 -0.12 9 1 0.10 -0.01 0.14 0.08 -0.09 0.27 -0.03 0.25 0.07 10 1 0.16 0.20 -0.03 0.13 0.37 -0.04 0.01 0.47 -0.12 11 6 0.08 -0.05 0.00 0.04 -0.02 0.01 -0.03 0.03 0.02 12 1 0.18 -0.14 0.02 0.10 -0.11 0.08 0.14 -0.13 0.02 13 1 0.14 -0.09 0.00 0.11 -0.01 0.01 0.09 -0.11 0.02 14 1 -0.06 -0.09 0.06 -0.09 -0.07 0.04 -0.32 -0.03 0.19 15 6 0.03 -0.11 -0.04 -0.06 -0.01 0.15 -0.02 0.02 0.05 16 1 -0.01 -0.27 0.17 -0.07 0.02 0.12 0.00 0.07 -0.03 17 1 0.13 -0.19 -0.40 -0.08 0.00 0.22 -0.07 0.05 0.18 18 1 0.01 -0.30 0.06 -0.06 0.03 0.11 -0.01 0.10 0.01 19 8 0.01 0.02 0.18 0.13 0.14 -0.02 -0.02 -0.03 -0.07 20 8 0.00 -0.06 -0.04 0.16 0.09 0.04 -0.02 0.01 0.01 21 8 -0.03 -0.07 0.03 -0.23 -0.09 -0.16 0.10 -0.06 0.09 22 8 -0.04 -0.11 0.01 0.05 0.03 0.08 -0.08 -0.19 -0.01 23 1 -0.04 -0.09 0.02 0.05 -0.14 0.11 -0.08 -0.05 -0.03 19 20 21 A A A Frequencies -- 650.3948 770.4070 785.1864 Red. masses -- 2.8929 2.2331 1.8623 Frc consts -- 0.7210 0.7809 0.6765 IR Inten -- 4.3482 3.4177 0.9131 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.16 -0.02 -0.05 0.11 -0.04 0.08 -0.09 0.04 2 6 0.05 -0.09 0.04 -0.03 0.11 -0.04 0.01 -0.09 0.02 3 1 -0.19 0.13 -0.09 -0.06 0.16 -0.07 0.09 -0.16 0.06 4 1 0.04 -0.45 0.11 -0.03 0.08 -0.03 0.01 0.02 -0.01 5 6 0.21 0.06 0.05 0.06 0.03 0.02 -0.08 -0.04 -0.02 6 6 0.13 -0.03 -0.13 0.06 -0.01 -0.09 -0.05 0.00 0.02 7 1 0.19 -0.01 -0.12 0.10 0.13 -0.07 -0.07 0.15 0.03 8 6 -0.02 0.00 0.00 -0.04 -0.09 -0.05 -0.04 -0.07 -0.06 9 1 -0.07 0.02 0.07 -0.15 -0.15 0.44 -0.14 -0.16 0.46 10 1 -0.05 0.15 0.00 0.25 0.33 -0.06 0.35 0.27 -0.08 11 6 -0.05 0.02 0.01 -0.02 -0.02 -0.01 0.00 -0.03 -0.02 12 1 -0.11 0.07 0.03 -0.29 0.15 0.23 -0.25 0.11 0.26 13 1 -0.08 0.09 0.01 0.24 0.11 -0.03 0.37 0.04 -0.05 14 1 0.03 0.03 -0.05 0.19 0.07 0.01 0.11 0.07 0.10 15 6 0.01 0.02 -0.03 -0.02 -0.02 0.16 0.00 0.01 -0.11 16 1 -0.21 -0.09 0.29 -0.09 -0.05 0.25 0.09 0.04 -0.22 17 1 -0.22 -0.05 -0.09 -0.09 -0.03 0.17 0.06 0.03 -0.10 18 1 -0.05 0.05 -0.45 -0.04 0.00 0.06 0.02 0.02 0.01 19 8 -0.06 0.13 0.11 -0.01 -0.11 -0.10 0.01 0.09 0.08 20 8 -0.07 -0.08 -0.06 0.00 0.02 0.02 0.01 -0.01 -0.01 21 8 -0.06 0.01 0.01 0.01 0.03 0.05 0.05 0.02 0.05 22 8 -0.01 -0.02 0.01 -0.01 0.01 -0.02 0.00 0.03 -0.03 23 1 -0.01 -0.05 0.00 -0.01 0.02 -0.03 0.00 0.05 -0.03 22 23 24 A A A Frequencies -- 843.1090 943.3848 958.5049 Red. masses -- 2.8120 1.9302 1.4452 Frc consts -- 1.1777 1.0121 0.7823 IR Inten -- 6.1994 8.5210 1.2846 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.16 -0.01 0.16 -0.20 0.06 0.11 -0.37 0.02 2 6 0.07 -0.01 0.05 0.00 -0.08 0.04 -0.03 0.10 0.07 3 1 -0.17 0.23 -0.11 0.10 -0.10 0.01 -0.12 0.40 -0.27 4 1 0.06 -0.34 0.09 0.00 0.09 -0.06 -0.06 0.08 -0.24 5 6 0.12 0.13 0.12 -0.03 0.09 0.04 0.01 -0.06 0.07 6 6 -0.16 0.00 0.16 -0.05 0.13 -0.07 -0.02 -0.01 -0.02 7 1 -0.37 -0.07 0.13 -0.10 0.27 -0.07 -0.07 0.08 -0.02 8 6 -0.02 0.02 -0.03 -0.06 -0.05 0.07 0.00 -0.01 0.00 9 1 -0.01 -0.04 0.12 -0.06 -0.04 0.03 0.04 -0.05 0.01 10 1 0.24 -0.03 -0.05 -0.29 0.11 0.08 -0.09 0.08 0.00 11 6 0.01 0.01 -0.03 0.12 -0.08 0.02 0.01 0.00 0.02 12 1 0.03 -0.05 0.12 0.00 0.09 -0.18 0.03 0.00 -0.06 13 1 0.29 -0.11 -0.04 -0.26 0.17 0.02 -0.12 0.03 0.02 14 1 -0.17 0.02 0.20 0.51 -0.07 -0.37 0.05 -0.02 -0.07 15 6 0.06 0.06 -0.10 0.01 0.05 -0.02 0.02 -0.08 -0.09 16 1 -0.03 -0.08 0.12 -0.02 -0.06 0.11 0.04 0.19 -0.38 17 1 0.04 0.00 -0.33 0.05 0.00 -0.23 -0.10 0.03 0.38 18 1 0.03 -0.02 -0.21 -0.01 -0.07 -0.01 0.06 0.24 -0.21 19 8 -0.03 -0.12 -0.10 0.00 -0.03 -0.03 0.00 -0.01 0.01 20 8 -0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 8 -0.02 -0.02 -0.04 0.00 0.02 -0.01 0.01 0.00 0.02 22 8 0.01 0.02 0.00 -0.01 -0.04 0.01 0.00 0.01 -0.01 23 1 0.02 -0.01 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 963.5207 1017.5179 1020.8343 Red. masses -- 2.4910 1.8024 1.4908 Frc consts -- 1.3625 1.0994 0.9154 IR Inten -- 22.1485 2.7156 4.9274 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.08 0.01 -0.03 -0.19 0.00 0.34 -0.28 0.12 2 6 -0.02 0.02 0.01 0.05 -0.01 0.05 -0.10 -0.04 0.05 3 1 0.01 0.06 -0.05 -0.12 0.19 -0.08 0.23 -0.15 -0.04 4 1 -0.02 0.09 -0.07 0.04 -0.23 0.01 -0.11 0.50 -0.25 5 6 0.00 -0.02 0.01 -0.04 0.06 0.04 -0.03 0.04 0.05 6 6 0.13 0.11 0.09 0.07 -0.05 -0.06 0.05 -0.01 -0.03 7 1 0.09 -0.14 0.05 -0.02 0.05 -0.07 0.12 -0.07 -0.03 8 6 0.00 0.03 0.03 0.08 -0.04 -0.05 0.07 -0.04 -0.01 9 1 -0.36 0.38 -0.02 0.17 -0.12 -0.03 0.15 -0.11 -0.03 10 1 0.20 -0.21 0.02 0.05 0.05 -0.05 0.16 -0.11 -0.02 11 6 -0.01 -0.06 -0.05 -0.08 0.02 0.05 -0.07 0.04 0.01 12 1 -0.33 0.15 0.24 -0.04 0.01 -0.01 0.00 -0.05 0.06 13 1 0.35 0.08 -0.07 -0.20 0.02 0.06 0.01 -0.07 0.01 14 1 0.25 0.09 0.06 -0.11 -0.01 0.00 -0.24 0.02 0.14 15 6 -0.02 -0.03 -0.03 -0.12 0.03 -0.04 0.05 0.05 -0.02 16 1 0.05 0.06 -0.18 0.23 -0.04 -0.28 -0.10 -0.05 0.23 17 1 0.01 0.02 0.12 0.31 0.05 -0.27 -0.07 -0.02 -0.18 18 1 0.01 0.07 0.05 -0.04 -0.13 0.59 0.00 -0.01 -0.25 19 8 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.03 20 8 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 21 8 -0.06 0.05 -0.18 0.01 0.07 -0.02 -0.01 0.02 -0.01 22 8 -0.01 -0.12 0.10 0.00 -0.05 0.03 0.00 -0.01 0.01 23 1 -0.01 -0.05 0.07 -0.01 0.04 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.2516 1080.3161 1118.9492 Red. masses -- 3.5234 2.3294 2.2075 Frc consts -- 2.2464 1.6017 1.6285 IR Inten -- 4.2018 3.7865 8.7737 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.30 -0.05 -0.11 0.24 -0.05 -0.01 -0.08 0.00 2 6 0.00 0.02 -0.07 0.01 0.01 -0.06 0.04 -0.03 0.02 3 1 0.01 -0.12 0.10 -0.01 -0.08 0.08 -0.03 0.03 -0.01 4 1 0.02 -0.03 0.11 0.02 -0.02 0.10 0.04 -0.14 0.02 5 6 0.03 -0.06 -0.02 0.02 -0.05 0.02 0.01 0.07 -0.07 6 6 -0.13 -0.04 0.00 -0.02 0.13 0.06 0.01 0.21 -0.03 7 1 -0.29 0.07 -0.01 -0.25 0.45 0.06 0.25 0.27 0.00 8 6 -0.02 -0.08 -0.02 0.19 -0.06 -0.08 -0.04 -0.14 0.08 9 1 0.27 -0.38 0.09 0.21 -0.08 -0.04 0.18 -0.35 0.11 10 1 -0.02 0.07 -0.02 0.21 -0.06 -0.08 0.20 -0.23 0.07 11 6 0.01 0.04 0.02 -0.13 -0.04 0.12 0.01 0.09 -0.04 12 1 0.19 -0.10 -0.11 -0.31 0.15 0.03 0.30 -0.19 -0.01 13 1 -0.14 -0.08 0.04 -0.38 0.19 0.12 0.12 -0.23 -0.02 14 1 -0.19 -0.05 0.00 0.17 -0.01 -0.12 -0.36 0.00 0.16 15 6 0.06 -0.03 0.02 0.03 -0.01 -0.01 -0.03 -0.06 0.03 16 1 -0.11 0.04 0.10 -0.05 0.02 0.04 0.01 0.07 -0.14 17 1 -0.16 -0.03 0.19 -0.07 -0.01 0.06 -0.01 0.01 0.27 18 1 0.02 0.08 -0.32 0.02 0.06 -0.18 0.01 0.10 0.10 19 8 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.00 0.01 20 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 21 8 0.08 0.27 -0.08 -0.03 -0.07 -0.03 -0.03 -0.05 -0.03 22 8 0.00 -0.18 0.13 0.00 0.02 -0.02 -0.01 0.00 -0.01 23 1 -0.04 0.19 -0.02 0.01 -0.07 0.02 0.00 -0.06 0.02 31 32 33 A A A Frequencies -- 1161.2838 1181.8824 1228.8859 Red. masses -- 2.1341 2.2434 2.4511 Frc consts -- 1.6957 1.8463 2.1809 IR Inten -- 45.2767 3.7509 3.7910 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.32 0.02 0.05 0.19 0.01 0.12 -0.25 0.05 2 6 -0.08 -0.03 -0.08 -0.02 -0.06 -0.06 0.01 -0.06 0.05 3 1 0.17 -0.32 0.15 0.13 -0.28 0.14 0.08 -0.06 0.00 4 1 -0.05 0.32 0.09 0.01 0.07 0.14 0.01 -0.13 -0.01 5 6 0.12 0.05 0.14 0.06 0.16 0.07 -0.04 0.21 -0.16 6 6 0.12 -0.03 0.09 -0.09 -0.01 -0.13 -0.04 -0.05 0.11 7 1 -0.12 0.05 0.07 -0.20 -0.19 -0.16 0.37 -0.38 0.12 8 6 -0.08 -0.03 -0.07 0.08 0.04 0.08 0.01 0.03 -0.14 9 1 -0.12 -0.07 0.18 0.09 0.12 -0.22 -0.02 -0.01 0.09 10 1 -0.07 0.34 -0.07 0.01 -0.30 0.09 0.15 0.16 -0.15 11 6 0.05 0.05 0.03 -0.05 -0.04 -0.04 0.01 -0.02 0.08 12 1 0.25 -0.07 -0.17 -0.23 0.06 0.18 -0.03 0.08 -0.15 13 1 -0.18 -0.05 0.05 0.21 0.04 -0.06 -0.29 0.11 0.08 14 1 -0.10 -0.06 -0.08 0.08 0.07 0.10 0.11 -0.07 -0.17 15 6 -0.04 -0.04 -0.06 -0.03 -0.09 -0.02 0.02 -0.08 0.05 16 1 0.12 0.05 -0.30 0.05 0.14 -0.33 -0.11 0.10 -0.01 17 1 0.13 0.04 0.10 0.03 0.02 0.32 -0.12 -0.01 0.37 18 1 0.02 0.09 0.15 0.04 0.21 0.05 0.04 0.17 -0.03 19 8 -0.02 0.00 0.00 -0.05 -0.01 0.00 -0.02 -0.01 0.01 20 8 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 21 8 -0.05 -0.03 -0.04 0.03 0.02 0.07 0.00 0.01 -0.02 22 8 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 23 1 0.01 -0.07 0.04 -0.01 0.05 -0.03 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1278.4714 1309.3376 1312.4907 Red. masses -- 8.1766 1.8877 1.8489 Frc consts -- 7.8742 1.9068 1.8765 IR Inten -- 4.1603 8.5762 5.2319 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.11 0.07 0.17 -0.09 0.07 0.10 0.00 0.05 2 6 -0.06 -0.02 0.03 -0.06 0.00 0.04 -0.05 0.02 0.03 3 1 0.20 -0.09 -0.07 0.17 0.01 -0.14 0.10 0.06 -0.13 4 1 -0.06 0.09 -0.11 -0.07 0.11 -0.16 -0.05 0.13 -0.13 5 6 0.16 0.05 -0.09 0.16 -0.02 -0.13 0.16 -0.09 -0.06 6 6 -0.08 -0.01 0.00 -0.05 -0.03 0.08 -0.08 0.08 -0.04 7 1 -0.35 -0.28 -0.07 0.01 0.39 0.13 -0.18 -0.43 -0.10 8 6 0.01 0.04 0.00 0.02 0.03 0.03 -0.03 0.00 -0.03 9 1 0.19 -0.09 -0.07 0.34 -0.21 -0.09 -0.17 0.08 0.09 10 1 -0.07 0.01 0.00 -0.44 0.23 0.06 0.51 -0.35 -0.06 11 6 -0.01 -0.04 -0.01 -0.03 -0.04 -0.06 0.02 0.01 0.07 12 1 -0.12 0.05 0.04 -0.16 0.02 0.14 0.10 0.01 -0.16 13 1 0.05 0.07 -0.02 0.16 0.05 -0.07 -0.16 0.01 0.07 14 1 0.10 0.01 0.00 0.06 0.06 0.11 0.04 -0.07 -0.14 15 6 -0.06 -0.02 0.02 -0.05 0.01 0.02 -0.06 0.03 0.01 16 1 0.07 -0.03 -0.07 0.05 -0.10 0.05 0.12 -0.15 0.03 17 1 0.12 0.04 0.08 0.09 0.04 0.06 0.16 0.05 -0.05 18 1 -0.02 0.01 0.21 -0.02 -0.08 0.26 -0.05 -0.07 0.16 19 8 0.47 0.04 -0.04 -0.07 0.01 0.03 -0.06 0.02 0.02 20 8 -0.46 -0.03 0.05 0.04 -0.01 -0.01 0.04 -0.01 -0.01 21 8 0.01 0.01 0.03 0.00 0.00 -0.03 0.02 0.00 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.01 37 38 39 A A A Frequencies -- 1341.2861 1373.3338 1406.8430 Red. masses -- 1.2727 1.2783 1.2901 Frc consts -- 1.3491 1.4204 1.5044 IR Inten -- 2.4104 0.5239 27.1613 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.08 -0.02 0.04 0.04 0.01 -0.02 -0.05 -0.01 2 6 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 3 1 -0.08 0.02 0.03 0.02 -0.02 0.00 0.01 -0.03 0.03 4 1 0.02 0.05 0.06 -0.01 0.02 0.03 0.00 -0.01 -0.02 5 6 0.00 -0.04 0.08 0.03 0.00 0.05 -0.02 0.02 -0.01 6 6 -0.01 0.07 0.01 -0.08 -0.08 -0.02 0.05 -0.07 -0.01 7 1 0.41 -0.44 0.02 0.62 0.51 0.14 -0.21 0.29 -0.02 8 6 -0.06 0.06 -0.02 -0.03 0.05 0.00 -0.07 0.07 0.01 9 1 0.53 -0.45 -0.04 -0.07 0.08 0.02 0.17 -0.14 0.00 10 1 -0.01 0.05 -0.03 0.27 -0.29 -0.01 0.30 -0.30 -0.01 11 6 -0.02 -0.05 0.00 0.02 -0.01 0.02 -0.03 -0.01 0.03 12 1 -0.09 0.03 -0.02 -0.01 0.04 -0.05 0.12 -0.08 -0.17 13 1 0.11 0.08 -0.03 -0.06 0.04 0.02 0.18 0.07 0.01 14 1 0.17 0.01 -0.05 0.01 -0.03 -0.03 0.21 0.03 -0.10 15 6 -0.01 0.01 0.00 -0.02 0.00 0.02 0.01 0.00 -0.03 16 1 0.06 0.01 -0.08 0.12 0.02 -0.13 -0.11 -0.03 0.13 17 1 0.05 -0.01 -0.11 0.10 -0.01 -0.12 -0.04 0.03 0.13 18 1 -0.02 0.00 -0.07 -0.03 0.02 -0.11 0.04 0.03 0.12 19 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.02 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 0.00 23 1 0.00 -0.06 0.04 -0.01 0.20 -0.13 0.04 -0.54 0.34 40 41 42 A A A Frequencies -- 1408.6850 1415.8283 1421.7048 Red. masses -- 1.2573 1.3454 1.2649 Frc consts -- 1.4700 1.5890 1.5064 IR Inten -- 6.2061 56.0919 14.5787 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.23 0.04 0.16 -0.27 -0.04 0.05 -0.05 0.00 2 6 0.02 -0.07 0.03 -0.04 0.09 -0.03 -0.01 0.02 0.00 3 1 -0.19 0.20 -0.18 0.22 -0.24 0.20 0.10 -0.06 0.02 4 1 0.02 0.31 -0.08 -0.02 -0.34 0.12 -0.01 -0.11 0.00 5 6 0.01 0.02 -0.03 0.02 -0.03 0.04 0.01 0.00 -0.01 6 6 -0.03 0.00 0.00 -0.08 0.03 -0.02 -0.01 0.00 0.01 7 1 0.02 -0.01 0.00 0.34 -0.11 0.02 0.00 -0.02 0.01 8 6 0.03 -0.02 0.00 0.05 -0.05 -0.01 0.04 -0.03 -0.01 9 1 -0.10 0.09 -0.01 -0.18 0.15 0.02 -0.09 0.09 -0.03 10 1 -0.08 0.08 0.00 -0.15 0.12 0.01 -0.09 0.13 0.00 11 6 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.12 0.03 0.04 12 1 -0.03 0.02 0.06 -0.02 0.01 0.08 0.36 -0.30 -0.23 13 1 -0.08 -0.02 0.00 -0.07 -0.07 0.00 0.49 -0.12 0.01 14 1 -0.07 0.00 0.05 -0.07 -0.01 0.02 0.40 0.11 -0.27 15 6 -0.02 -0.01 0.09 -0.01 0.01 -0.02 -0.01 0.00 0.05 16 1 0.21 0.14 -0.30 0.04 -0.08 0.03 0.12 0.08 -0.17 17 1 0.06 -0.09 -0.28 0.03 0.04 0.04 0.01 -0.05 -0.16 18 1 -0.08 0.00 -0.32 -0.01 -0.05 0.04 -0.05 -0.02 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 0.02 -0.01 0.04 0.02 -0.01 -0.01 0.00 0.00 22 8 -0.03 0.01 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 23 1 0.03 -0.47 0.29 0.03 -0.49 0.31 -0.01 0.12 -0.07 43 44 45 A A A Frequencies -- 1427.2254 1480.6928 1488.3359 Red. masses -- 1.3032 1.0482 1.0672 Frc consts -- 1.5641 1.3540 1.3929 IR Inten -- 17.0575 0.7831 3.1047 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.26 0.03 -0.21 -0.40 -0.14 0.19 0.02 0.05 2 6 0.03 -0.07 0.01 0.03 0.01 -0.02 -0.01 -0.01 -0.01 3 1 -0.28 0.22 -0.14 -0.35 -0.11 0.41 -0.05 0.06 -0.06 4 1 0.03 0.36 0.02 0.03 0.32 0.03 0.01 0.00 0.20 5 6 0.01 -0.01 0.03 0.01 0.01 -0.02 0.00 0.01 0.00 6 6 -0.07 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 7 1 0.33 -0.05 0.04 -0.05 0.02 0.00 -0.02 -0.03 -0.01 8 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.04 0.03 -0.04 9 1 -0.14 0.13 0.01 0.00 0.00 0.03 -0.07 -0.10 0.59 10 1 -0.11 0.09 0.00 -0.04 -0.02 0.00 -0.40 -0.44 0.00 11 6 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.11 -0.10 -0.05 0.01 -0.01 -0.02 0.02 0.02 -0.13 13 1 0.14 -0.09 0.01 0.02 0.03 0.00 0.05 0.14 -0.01 14 1 0.11 0.03 -0.11 0.01 0.01 0.02 -0.05 0.01 0.08 15 6 0.01 0.01 -0.09 -0.03 0.02 0.00 0.01 0.02 0.00 16 1 -0.19 -0.17 0.29 0.31 -0.30 0.03 0.09 0.03 -0.10 17 1 -0.01 0.11 0.29 0.18 0.12 0.23 -0.23 -0.03 0.05 18 1 0.08 0.01 0.34 -0.08 -0.11 -0.23 -0.04 -0.26 0.02 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.07 0.04 0.00 0.04 -0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1498.3132 1504.3033 1506.4869 Red. masses -- 1.0538 1.0766 1.0466 Frc consts -- 1.3939 1.4354 1.3995 IR Inten -- 0.9839 9.6493 8.3681 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.09 0.08 -0.09 -0.31 -0.09 0.04 -0.04 0.00 2 6 -0.02 -0.01 -0.04 0.01 0.02 -0.02 0.00 0.00 -0.01 3 1 -0.25 0.14 -0.04 -0.25 -0.08 0.29 -0.05 0.01 0.03 4 1 0.05 0.08 0.56 0.02 0.24 0.07 0.01 0.03 0.07 5 6 0.00 0.00 -0.02 0.05 -0.02 -0.02 0.01 -0.01 0.00 6 6 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 7 1 -0.05 0.03 0.00 0.00 0.01 0.00 0.03 -0.02 0.00 8 6 -0.02 -0.01 0.02 0.01 0.01 0.00 0.00 -0.03 0.00 9 1 0.05 0.03 -0.28 -0.02 0.00 0.08 -0.07 0.05 -0.08 10 1 0.23 0.18 0.00 -0.06 -0.07 0.00 0.08 0.09 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.02 12 1 -0.03 0.01 0.06 -0.05 0.05 -0.02 0.26 -0.22 -0.17 13 1 -0.02 -0.08 0.01 0.05 -0.07 0.01 -0.13 0.60 -0.05 14 1 0.01 -0.02 -0.06 -0.05 -0.05 -0.09 0.11 0.26 0.57 15 6 0.01 0.02 0.00 0.02 -0.03 0.02 0.00 -0.01 0.00 16 1 0.08 0.04 -0.09 -0.38 0.40 -0.06 -0.07 0.05 0.01 17 1 -0.26 -0.03 0.04 -0.11 -0.15 -0.37 0.02 -0.02 -0.06 18 1 -0.04 -0.28 0.03 0.10 0.23 0.30 0.02 0.07 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 1512.5605 1523.4732 3050.6921 Red. masses -- 1.0518 1.0572 1.0365 Frc consts -- 1.4177 1.4456 5.6835 IR Inten -- 6.1503 6.9348 25.5867 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.00 0.33 0.00 0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 3 1 -0.02 0.00 0.01 -0.10 0.11 -0.10 0.00 0.00 0.00 4 1 0.00 0.02 0.02 0.02 -0.04 0.35 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.07 0.01 -0.01 0.01 0.00 -0.06 8 6 -0.01 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.02 -0.05 0.13 -0.01 -0.02 0.11 0.01 0.00 0.00 10 1 -0.01 -0.13 -0.02 -0.12 -0.07 0.01 0.00 0.00 -0.03 11 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.04 -0.01 -0.03 12 1 0.17 -0.33 0.58 -0.02 0.02 -0.02 -0.35 -0.40 -0.13 13 1 -0.41 -0.29 0.02 0.04 -0.02 0.00 0.05 0.04 0.67 14 1 0.41 0.22 0.05 -0.03 -0.02 -0.03 -0.17 0.43 -0.18 15 6 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 16 1 -0.02 0.02 0.00 -0.09 -0.13 0.19 0.00 0.00 0.00 17 1 0.01 -0.01 -0.02 0.55 0.08 -0.08 0.00 0.01 0.00 18 1 0.01 0.03 0.01 0.05 0.52 -0.17 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3057.8432 3067.6304 3069.5537 Red. masses -- 1.0812 1.0390 1.0527 Frc consts -- 5.9564 5.7604 5.8442 IR Inten -- 6.5795 7.6808 12.8081 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.03 -0.12 -0.07 0.46 -0.09 -0.05 0.34 2 6 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.02 -0.01 3 1 0.01 0.01 0.01 -0.16 -0.28 -0.22 -0.12 -0.21 -0.17 4 1 -0.02 0.00 0.00 0.45 -0.01 -0.05 0.34 0.00 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.07 0.00 0.00 0.01 0.00 0.00 -0.03 7 1 -0.12 -0.09 0.89 0.02 0.01 -0.15 -0.05 -0.03 0.33 8 6 -0.01 -0.01 0.03 -0.01 -0.01 0.02 0.02 0.02 -0.04 9 1 0.09 0.11 0.04 0.11 0.13 0.05 -0.25 -0.28 -0.10 10 1 -0.02 -0.01 -0.37 -0.02 -0.01 -0.26 0.04 0.01 0.53 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.00 0.01 0.05 0.00 0.00 0.02 0.00 0.00 -0.02 14 1 0.00 0.00 0.00 0.01 -0.03 0.01 -0.03 0.08 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 16 1 0.03 0.03 0.03 0.18 0.20 0.19 -0.10 -0.12 -0.11 17 1 0.01 -0.06 0.02 0.06 -0.30 0.08 -0.04 0.20 -0.05 18 1 -0.05 0.01 0.01 -0.26 0.05 0.04 0.15 -0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3071.9785 3109.4703 3127.4413 Red. masses -- 1.0437 1.1004 1.1023 Frc consts -- 5.8032 6.2687 6.3522 IR Inten -- 18.0522 0.9080 29.8440 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.03 0.18 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 -0.10 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.02 0.01 -0.13 -0.01 -0.01 0.07 0.01 0.01 -0.06 8 6 -0.01 -0.02 0.03 -0.04 -0.04 -0.04 0.02 0.02 0.04 9 1 0.21 0.23 0.09 0.42 0.48 0.15 -0.21 -0.24 -0.08 10 1 -0.03 -0.01 -0.42 0.02 0.00 0.38 -0.02 0.00 -0.34 11 6 0.00 0.00 0.00 0.03 0.02 0.05 0.03 -0.04 0.07 12 1 0.01 0.01 0.00 -0.30 -0.34 -0.10 -0.06 -0.07 -0.01 13 1 0.00 0.00 0.02 -0.03 -0.02 -0.43 -0.03 -0.05 -0.56 14 1 0.02 -0.06 0.03 -0.03 0.09 -0.02 -0.23 0.57 -0.22 15 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.30 -0.28 0.01 0.01 0.01 -0.01 -0.01 -0.01 17 1 -0.09 0.43 -0.11 0.00 0.01 0.00 0.00 -0.02 0.01 18 1 0.40 -0.08 -0.06 -0.02 0.00 0.00 0.03 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3133.2299 3149.9453 3150.5188 Red. masses -- 1.1022 1.1037 1.1025 Frc consts -- 6.3750 6.4522 6.4474 IR Inten -- 27.3978 11.0737 9.2199 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.16 -0.11 0.67 0.04 0.03 -0.14 2 6 0.00 0.00 0.00 0.06 0.00 -0.06 0.00 0.01 0.02 3 1 0.00 0.00 0.00 0.05 0.08 0.05 -0.07 -0.12 -0.09 4 1 0.00 0.00 0.00 -0.66 0.01 0.06 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 8 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.26 0.28 0.09 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.01 0.00 0.20 0.00 0.00 0.01 0.00 0.00 -0.04 11 6 -0.02 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.45 0.49 0.16 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.16 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.20 0.46 -0.20 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.08 -0.02 16 1 0.00 0.01 0.01 0.08 0.09 0.09 0.38 0.42 0.41 17 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.14 0.63 -0.17 18 1 -0.02 0.00 0.00 0.15 -0.03 -0.02 0.08 -0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3157.0648 3160.1098 3828.2050 Red. masses -- 1.1028 1.1022 1.0685 Frc consts -- 6.4760 6.4849 9.2261 IR Inten -- 10.3467 9.0609 36.0056 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.04 -0.21 -0.05 -0.04 0.17 0.00 0.00 0.00 2 6 0.02 0.02 0.03 -0.06 -0.04 -0.04 0.00 0.00 0.00 3 1 -0.15 -0.28 -0.21 0.29 0.55 0.41 0.00 0.00 0.00 4 1 -0.08 0.00 0.02 0.44 -0.02 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 0.04 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 16 1 0.09 0.13 0.11 0.13 0.15 0.14 0.00 0.00 0.00 17 1 0.08 -0.42 0.11 0.01 -0.08 0.02 0.00 0.00 0.00 18 1 0.72 -0.13 -0.12 0.36 -0.07 -0.06 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.96 0.04 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1078.416771788.475982348.46367 X 0.99458 -0.10080 -0.02541 Y 0.10029 0.99475 -0.02051 Z 0.02735 0.01785 0.99947 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08032 0.04843 0.03688 Rotational constants (GHZ): 1.67351 1.00909 0.76848 Zero-point vibrational energy 508289.5 (Joules/Mol) 121.48411 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.12 131.56 144.44 160.04 264.57 (Kelvin) 302.16 322.29 327.56 358.23 368.25 423.15 445.94 479.36 501.07 592.10 651.17 672.43 777.10 935.77 1108.44 1129.71 1213.04 1357.32 1379.07 1386.29 1463.98 1468.75 1496.69 1554.33 1609.92 1670.83 1700.46 1768.09 1839.43 1883.84 1888.38 1929.81 1975.92 2024.13 2026.78 2037.06 2045.51 2053.46 2130.38 2141.38 2155.74 2164.35 2167.50 2176.23 2191.94 4389.26 4399.55 4413.63 4416.40 4419.89 4473.83 4499.68 4508.01 4532.06 4532.89 4542.31 4546.69 5507.93 Zero-point correction= 0.193597 (Hartree/Particle) Thermal correction to Energy= 0.205990 Thermal correction to Enthalpy= 0.206934 Thermal correction to Gibbs Free Energy= 0.155199 Sum of electronic and zero-point Energies= -536.987837 Sum of electronic and thermal Energies= -536.975445 Sum of electronic and thermal Enthalpies= -536.974500 Sum of electronic and thermal Free Energies= -537.026236 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.261 44.530 108.887 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.895 Vibrational 127.483 38.568 36.706 Vibration 1 0.597 1.973 4.417 Vibration 2 0.602 1.955 3.629 Vibration 3 0.604 1.949 3.447 Vibration 4 0.607 1.940 3.247 Vibration 5 0.631 1.862 2.289 Vibration 6 0.642 1.826 2.044 Vibration 7 0.649 1.805 1.927 Vibration 8 0.651 1.799 1.897 Vibration 9 0.662 1.764 1.738 Vibration 10 0.666 1.753 1.689 Vibration 11 0.689 1.685 1.450 Vibration 12 0.699 1.655 1.363 Vibration 13 0.715 1.609 1.245 Vibration 14 0.726 1.579 1.174 Vibration 15 0.776 1.445 0.921 Vibration 16 0.811 1.355 0.788 Vibration 17 0.825 1.322 0.745 Vibration 18 0.895 1.161 0.565 Q Log10(Q) Ln(Q) Total Bot 0.410904D-71 -71.386259 -164.372937 Total V=0 0.459307D+18 17.662103 40.668495 Vib (Bot) 0.376918D-85 -85.423753 -196.695460 Vib (Bot) 1 0.337104D+01 0.527763 1.215220 Vib (Bot) 2 0.224796D+01 0.351789 0.810024 Vib (Bot) 3 0.204412D+01 0.310507 0.714969 Vib (Bot) 4 0.184076D+01 0.264997 0.610179 Vib (Bot) 5 0.109078D+01 0.037735 0.086889 Vib (Bot) 6 0.945727D+00 -0.024234 -0.055802 Vib (Bot) 7 0.881557D+00 -0.054750 -0.126066 Vib (Bot) 8 0.865992D+00 -0.062486 -0.143880 Vib (Bot) 9 0.784266D+00 -0.105536 -0.243007 Vib (Bot) 10 0.760368D+00 -0.118976 -0.273953 Vib (Bot) 11 0.648755D+00 -0.187919 -0.432700 Vib (Bot) 12 0.610108D+00 -0.214593 -0.494119 Vib (Bot) 13 0.559719D+00 -0.252030 -0.580320 Vib (Bot) 14 0.530371D+00 -0.275421 -0.634179 Vib (Bot) 15 0.429421D+00 -0.367117 -0.845318 Vib (Bot) 16 0.378105D+00 -0.422388 -0.972584 Vib (Bot) 17 0.361710D+00 -0.441640 -1.016914 Vib (Bot) 18 0.293305D+00 -0.532680 -1.226541 Vib (V=0) 0.421318D+04 3.624610 8.345972 Vib (V=0) 1 0.390792D+01 0.591945 1.363004 Vib (V=0) 2 0.280290D+01 0.447607 1.030654 Vib (V=0) 3 0.260439D+01 0.415705 0.957197 Vib (V=0) 4 0.240746D+01 0.381559 0.878572 Vib (V=0) 5 0.169991D+01 0.230427 0.530577 Vib (V=0) 6 0.156977D+01 0.195835 0.450926 Vib (V=0) 7 0.151348D+01 0.179977 0.414412 Vib (V=0) 8 0.149997D+01 0.176083 0.405446 Vib (V=0) 9 0.143009D+01 0.155364 0.357740 Vib (V=0) 10 0.141003D+01 0.149229 0.343613 Vib (V=0) 11 0.131907D+01 0.120269 0.276931 Vib (V=0) 12 0.128882D+01 0.110191 0.253725 Vib (V=0) 13 0.125052D+01 0.097092 0.223562 Vib (V=0) 14 0.122890D+01 0.089516 0.206118 Vib (V=0) 15 0.115909D+01 0.064118 0.147637 Vib (V=0) 16 0.112687D+01 0.051873 0.119442 Vib (V=0) 17 0.111712D+01 0.048099 0.110752 Vib (V=0) 18 0.107968D+01 0.033295 0.076664 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.761857D+06 5.881873 13.543514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000597 -0.000001638 0.000001610 2 6 -0.000002271 0.000000225 0.000000730 3 1 0.000000926 0.000001677 0.000000102 4 1 0.000001496 0.000004061 -0.000001013 5 6 -0.000020929 -0.000019331 -0.000029520 6 6 0.000012453 0.000001370 -0.000005582 7 1 -0.000004577 -0.000004656 -0.000000924 8 6 -0.000006307 -0.000000233 -0.000008259 9 1 0.000000519 -0.000002257 0.000004464 10 1 -0.000001624 -0.000002021 0.000006042 11 6 0.000004346 -0.000007283 0.000004481 12 1 0.000001725 0.000000451 -0.000001265 13 1 0.000001490 0.000000427 -0.000002074 14 1 -0.000003874 0.000003518 -0.000001775 15 6 -0.000002243 -0.000007500 0.000000289 16 1 -0.000001457 0.000000729 0.000001706 17 1 -0.000002059 0.000002971 -0.000000909 18 1 -0.000003814 0.000001250 0.000005462 19 8 -0.000060831 0.000011147 0.000021256 20 8 0.000090383 0.000013946 0.000002215 21 8 -0.000014318 -0.000002451 0.000004440 22 8 0.000020564 -0.000001868 -0.000002537 23 1 -0.000010195 0.000007468 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090383 RMS 0.000015159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090381 RMS 0.000010495 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00196 0.00220 0.00287 0.00378 0.00442 Eigenvalues --- 0.00593 0.00658 0.00813 0.03546 0.03697 Eigenvalues --- 0.03858 0.04154 0.04377 0.04425 0.04532 Eigenvalues --- 0.04586 0.04607 0.04688 0.05736 0.06795 Eigenvalues --- 0.06996 0.07341 0.07754 0.10675 0.12245 Eigenvalues --- 0.12325 0.12670 0.13393 0.13792 0.13979 Eigenvalues --- 0.14763 0.15038 0.15879 0.17367 0.17917 Eigenvalues --- 0.18868 0.19459 0.21455 0.21867 0.22388 Eigenvalues --- 0.27481 0.28465 0.28803 0.30035 0.31773 Eigenvalues --- 0.32923 0.33279 0.33659 0.33846 0.33938 Eigenvalues --- 0.34118 0.34406 0.34528 0.34560 0.34719 Eigenvalues --- 0.34814 0.34962 0.35127 0.35186 0.36209 Eigenvalues --- 0.43875 0.52547 0.53429 Angle between quadratic step and forces= 74.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016110 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R2 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R3 2.05693 0.00000 0.00000 0.00000 0.00000 2.05692 R4 2.86678 0.00000 0.00000 0.00002 0.00002 2.86679 R5 2.91755 0.00000 0.00000 0.00003 0.00003 2.91758 R6 2.86651 0.00001 0.00000 0.00004 0.00004 2.86655 R7 2.79441 -0.00004 0.00000 -0.00019 -0.00019 2.79422 R8 2.06557 0.00000 0.00000 0.00000 0.00000 2.06556 R9 2.87800 0.00000 0.00000 0.00000 0.00000 2.87800 R10 2.69133 0.00000 0.00000 -0.00001 -0.00001 2.69132 R11 2.05985 0.00000 0.00000 0.00000 0.00000 2.05985 R12 2.06248 0.00001 0.00000 0.00002 0.00002 2.06250 R13 2.87671 0.00001 0.00000 0.00001 0.00001 2.87673 R14 2.05952 0.00000 0.00000 0.00001 0.00001 2.05953 R15 2.06184 0.00000 0.00000 0.00001 0.00001 2.06185 R16 2.05838 -0.00001 0.00000 -0.00002 -0.00002 2.05837 R17 2.05820 0.00000 0.00000 0.00000 0.00000 2.05821 R18 2.05694 0.00000 0.00000 -0.00001 -0.00001 2.05694 R19 2.05501 0.00000 0.00000 0.00001 0.00001 2.05501 R20 2.45202 -0.00009 0.00000 -0.00016 -0.00016 2.45187 R21 2.69364 0.00001 0.00000 0.00002 0.00002 2.69366 R22 1.81904 -0.00001 0.00000 -0.00002 -0.00002 1.81902 A1 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A2 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A3 1.93994 0.00000 0.00000 -0.00003 -0.00003 1.93990 A4 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A5 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A6 1.90631 0.00001 0.00000 0.00005 0.00005 1.90636 A7 1.96260 0.00000 0.00000 -0.00004 -0.00004 1.96256 A8 1.95219 0.00000 0.00000 0.00000 0.00000 1.95218 A9 1.88210 0.00000 0.00000 0.00003 0.00003 1.88213 A10 1.97443 0.00000 0.00000 -0.00002 -0.00002 1.97441 A11 1.77269 0.00000 0.00000 0.00003 0.00003 1.77272 A12 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A13 1.88488 0.00000 0.00000 -0.00001 -0.00001 1.88487 A14 1.99787 0.00000 0.00000 -0.00002 -0.00002 1.99785 A15 1.92912 -0.00001 0.00000 -0.00006 -0.00006 1.92906 A16 1.91338 0.00000 0.00000 0.00000 0.00000 1.91338 A17 1.89191 0.00000 0.00000 0.00006 0.00006 1.89196 A18 1.84439 0.00000 0.00000 0.00003 0.00003 1.84443 A19 1.89091 0.00000 0.00000 0.00003 0.00003 1.89095 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.96256 0.00000 0.00000 0.00001 0.00001 1.96257 A22 1.86689 0.00000 0.00000 -0.00004 -0.00004 1.86685 A23 1.92336 0.00000 0.00000 0.00000 0.00000 1.92337 A24 1.91966 0.00000 0.00000 -0.00001 -0.00001 1.91965 A25 1.93803 0.00000 0.00000 0.00001 0.00001 1.93804 A26 1.93711 0.00000 0.00000 0.00001 0.00001 1.93712 A27 1.93484 0.00000 0.00000 -0.00001 -0.00001 1.93483 A28 1.88913 0.00000 0.00000 -0.00003 -0.00003 1.88910 A29 1.88125 0.00000 0.00000 0.00001 0.00001 1.88127 A30 1.88131 0.00000 0.00000 0.00000 0.00000 1.88131 A31 1.90118 0.00000 0.00000 0.00000 0.00000 1.90118 A32 1.94650 0.00000 0.00000 -0.00002 -0.00002 1.94648 A33 1.92197 0.00001 0.00000 0.00006 0.00006 1.92203 A34 1.89955 0.00000 0.00000 0.00000 0.00000 1.89955 A35 1.90037 0.00000 0.00000 -0.00003 -0.00003 1.90034 A36 1.89365 0.00000 0.00000 -0.00002 -0.00002 1.89364 A37 1.97784 -0.00003 0.00000 -0.00005 -0.00005 1.97779 A38 1.91728 0.00001 0.00000 0.00002 0.00002 1.91729 A39 1.76121 0.00001 0.00000 0.00004 0.00004 1.76124 D1 0.89163 0.00000 0.00000 0.00015 0.00015 0.89178 D2 3.13571 0.00000 0.00000 0.00008 0.00008 3.13579 D3 -1.04836 0.00000 0.00000 0.00011 0.00011 -1.04825 D4 -1.20097 0.00000 0.00000 0.00017 0.00017 -1.20079 D5 1.04311 0.00000 0.00000 0.00010 0.00010 1.04321 D6 -3.14096 0.00000 0.00000 0.00014 0.00014 -3.14082 D7 2.99634 0.00000 0.00000 0.00015 0.00015 2.99649 D8 -1.04277 0.00000 0.00000 0.00008 0.00008 -1.04269 D9 1.05634 0.00000 0.00000 0.00011 0.00011 1.05646 D10 -1.01565 0.00000 0.00000 -0.00009 -0.00009 -1.01573 D11 3.13119 0.00000 0.00000 -0.00007 -0.00007 3.13112 D12 1.05126 0.00000 0.00000 -0.00006 -0.00006 1.05120 D13 3.03515 0.00000 0.00000 -0.00003 -0.00003 3.03512 D14 0.89880 0.00000 0.00000 -0.00001 -0.00001 0.89879 D15 -1.18113 0.00000 0.00000 0.00000 0.00000 -1.18113 D16 0.99175 0.00000 0.00000 -0.00005 -0.00005 0.99170 D17 -1.14460 0.00000 0.00000 -0.00003 -0.00003 -1.14463 D18 3.05865 0.00000 0.00000 -0.00002 -0.00002 3.05863 D19 -1.22722 0.00000 0.00000 -0.00013 -0.00013 -1.22735 D20 2.95904 0.00000 0.00000 -0.00012 -0.00012 2.95892 D21 0.85569 0.00000 0.00000 -0.00013 -0.00013 0.85556 D22 1.01059 0.00000 0.00000 -0.00021 -0.00021 1.01038 D23 -1.08633 0.00000 0.00000 -0.00020 -0.00020 -1.08653 D24 3.09349 0.00000 0.00000 -0.00021 -0.00021 3.09329 D25 2.97237 0.00000 0.00000 -0.00017 -0.00017 2.97220 D26 0.87545 0.00000 0.00000 -0.00016 -0.00016 0.87528 D27 -1.22791 0.00000 0.00000 -0.00017 -0.00017 -1.22808 D28 -1.12922 0.00000 0.00000 -0.00044 -0.00044 -1.12966 D29 3.08784 0.00000 0.00000 -0.00042 -0.00042 3.08742 D30 0.99714 0.00000 0.00000 -0.00042 -0.00042 0.99672 D31 0.77094 0.00000 0.00000 0.00001 0.00001 0.77095 D32 -1.25210 0.00000 0.00000 0.00005 0.00005 -1.25206 D33 2.90100 0.00000 0.00000 0.00005 0.00005 2.90105 D34 -1.34985 0.00000 0.00000 0.00004 0.00004 -1.34980 D35 2.91030 0.00000 0.00000 0.00008 0.00008 2.91037 D36 0.78021 0.00000 0.00000 0.00008 0.00008 0.78029 D37 2.89787 0.00000 0.00000 -0.00004 -0.00004 2.89783 D38 0.87483 0.00000 0.00000 -0.00001 -0.00001 0.87482 D39 -1.25525 0.00000 0.00000 -0.00001 -0.00001 -1.25526 D40 -1.51550 0.00000 0.00000 -0.00025 -0.00025 -1.51574 D41 0.54712 0.00000 0.00000 -0.00026 -0.00026 0.54686 D42 2.59708 0.00000 0.00000 -0.00021 -0.00021 2.59687 D43 1.02526 0.00000 0.00000 0.00007 0.00007 1.02532 D44 -1.07695 0.00000 0.00000 0.00009 0.00009 -1.07686 D45 3.11602 0.00000 0.00000 0.00008 0.00008 3.11610 D46 3.13681 0.00000 0.00000 0.00012 0.00012 3.13693 D47 1.03461 0.00000 0.00000 0.00014 0.00014 1.03475 D48 -1.05561 0.00000 0.00000 0.00013 0.00013 -1.05548 D49 -1.09231 0.00000 0.00000 0.00006 0.00006 -1.09225 D50 3.08868 0.00000 0.00000 0.00008 0.00008 3.08876 D51 0.99846 0.00000 0.00000 0.00008 0.00008 0.99853 D52 -1.92094 0.00000 0.00000 -0.00053 -0.00053 -1.92147 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.860351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5439 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5169 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4787 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(6,8) 1.523 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4242 -DE/DX = 0.0 ! ! R11 R(8,9) 1.09 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0914 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5223 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0911 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0875 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2976 -DE/DX = -0.0001 ! ! R21 R(21,22) 1.4254 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3478 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.2298 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1502 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0113 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8436 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.2236 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.4489 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.852 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8366 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1264 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.5677 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.3516 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9957 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.4695 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.5304 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.6287 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.3982 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.676 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.3413 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.7279 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.4462 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9652 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.2006 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9883 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.0411 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.9881 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8581 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.239 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7879 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.791 -DE/DX = 0.0 ! ! A31 A(5,15,16) 108.9294 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5262 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1205 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8361 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.883 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4984 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3221 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.8519 -DE/DX = 0.0 ! ! A39 A(21,22,23) 100.9098 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 51.0868 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.6629 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.0667 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -68.8102 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.7659 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.9638 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 171.6776 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.7462 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.5241 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.1922 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 179.4039 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 60.2328 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 173.9012 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 51.4973 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -67.6738 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 56.8229 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -65.581 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 175.2479 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -70.3146 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 169.5406 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 49.0272 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.9024 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.2424 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.2441 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 170.3041 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 50.1594 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -70.3541 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -64.6998 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 176.9201 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.1318 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.1715 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.7402 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.215 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.3406 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 166.7477 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 44.7029 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 166.0359 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 50.1242 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -71.9205 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -86.8316 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 31.3477 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 148.802 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.7428 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.7045 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.5347 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.7261 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.2787 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.4821 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.5845 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 176.9681 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.2073 -DE/DX = 0.0 ! ! 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PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 5 days 6 hours 58 minutes 37.7 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:00:43 2017.