Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496757/Gau-17333.inp" -scrdir="/scratch/9496757/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17353. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r049-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M049 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.05547 -1.90517 -1.16896 6 -2.526 -0.93595 -0.97801 1 -2.65529 -0.41652 -1.93402 1 -3.52451 -1.11509 -0.56048 6 -1.67079 -0.10882 -0.00565 6 -0.25933 0.08487 -0.59484 1 -0.35602 0.63985 -1.53784 1 0.13209 -0.90676 -0.84803 6 0.74387 0.7944 0.32458 1 0.83412 0.25371 1.27153 1 0.40127 1.80857 0.56642 6 2.12794 0.94152 -0.29422 1 2.09485 1.40254 -1.28694 1 2.81056 1.49745 0.35348 6 -2.36407 1.22669 0.31072 1 -2.46094 1.84587 -0.58829 1 -1.81015 1.79065 1.06589 1 -3.37385 1.04981 0.70055 8 -1.47295 -0.85208 1.2144 1 -2.33538 -1.04775 1.60472 8 2.7538 -0.35792 -0.5522 8 3.21778 -0.90419 0.5611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.097 estimate D2E/DX2 ! ! R4 R(2,5) 1.5366 estimate D2E/DX2 ! ! R5 R(5,6) 1.5417 estimate D2E/DX2 ! ! R6 R(5,15) 1.5376 estimate D2E/DX2 ! ! R7 R(5,19) 1.4422 estimate D2E/DX2 ! ! R8 R(6,7) 1.0985 estimate D2E/DX2 ! ! R9 R(6,8) 1.0957 estimate D2E/DX2 ! ! R10 R(6,9) 1.5347 estimate D2E/DX2 ! ! R11 R(9,10) 1.0942 estimate D2E/DX2 ! ! R12 R(9,11) 1.0975 estimate D2E/DX2 ! ! R13 R(9,12) 1.5232 estimate D2E/DX2 ! ! R14 R(12,13) 1.095 estimate D2E/DX2 ! ! R15 R(12,14) 1.0929 estimate D2E/DX2 ! ! R16 R(12,21) 1.4652 estimate D2E/DX2 ! ! R17 R(15,16) 1.0959 estimate D2E/DX2 ! ! R18 R(15,17) 1.0932 estimate D2E/DX2 ! ! R19 R(15,18) 1.0968 estimate D2E/DX2 ! ! R20 R(19,20) 0.9667 estimate D2E/DX2 ! ! R21 R(21,22) 1.3241 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.566 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2512 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.36 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.5839 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2627 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7107 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5931 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.2917 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.5279 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4754 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.2151 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.5969 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.1182 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5564 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.3154 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.876 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.7714 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8643 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.1176 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.8062 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.282 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9583 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.9269 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.4948 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4254 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.0792 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.9624 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.997 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.1008 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.7787 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.2105 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2065 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.375 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6628 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5365 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7082 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8748 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5639 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 58.1739 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.4764 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.7756 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.412 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.9378 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.3615 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.0046 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.6456 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.0551 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 61.6941 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -53.3863 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -175.0416 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -61.3738 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -176.4542 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 61.8905 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 179.3726 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 64.2922 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.3632 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.5361 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.2147 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.7332 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.1396 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.1096 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.4089 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.8045 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.5553 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.9262 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -59.0878 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -176.8104 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.034 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 56.8314 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -61.2995 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 179.0856 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 179.2159 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 61.085 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.53 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -64.1163 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 177.7529 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 58.1379 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 52.3203 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 176.8356 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -63.1992 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 175.2351 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -60.2497 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 59.7156 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -69.7332 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 54.7821 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 174.7473 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -76.5603 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 162.364 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 46.4583 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.055469 -1.905167 -1.168964 2 6 0 -2.525998 -0.935945 -0.978006 3 1 0 -2.655286 -0.416522 -1.934015 4 1 0 -3.524509 -1.115088 -0.560480 5 6 0 -1.670794 -0.108823 -0.005646 6 6 0 -0.259333 0.084874 -0.594837 7 1 0 -0.356016 0.639845 -1.537839 8 1 0 0.132087 -0.906760 -0.848027 9 6 0 0.743868 0.794401 0.324575 10 1 0 0.834117 0.253714 1.271534 11 1 0 0.401271 1.808569 0.566424 12 6 0 2.127943 0.941518 -0.294220 13 1 0 2.094849 1.402535 -1.286942 14 1 0 2.810556 1.497452 0.353480 15 6 0 -2.364070 1.226693 0.310724 16 1 0 -2.460940 1.845870 -0.588289 17 1 0 -1.810152 1.790646 1.065893 18 1 0 -3.373854 1.049808 0.700551 19 8 0 -1.472948 -0.852076 1.214399 20 1 0 -2.335381 -1.047747 1.604720 21 8 0 2.753796 -0.357919 -0.552198 22 8 0 3.217780 -0.904188 0.561101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094191 0.000000 3 H 1.777962 1.095659 0.000000 4 H 1.775544 1.097016 1.769221 0.000000 5 C 2.174428 1.536551 2.186895 2.180979 0.000000 6 C 2.741531 2.515285 2.790231 3.478860 1.541716 7 H 3.082417 2.739589 2.561154 3.751582 2.153314 8 H 2.425947 2.661421 3.031361 3.673796 2.143989 9 C 4.165887 3.922096 4.256972 4.759045 2.599125 10 H 4.355055 4.214984 4.785467 4.922145 2.834996 11 H 4.779014 4.299596 4.532744 5.022891 2.880470 12 C 5.135146 5.064741 5.235693 6.020858 3.951822 13 H 5.308479 5.188078 5.127519 6.200271 4.255113 14 H 6.129751 6.014406 6.226665 6.913301 4.774054 15 C 3.477536 2.522707 2.797108 2.754914 1.537636 16 H 3.817312 2.809734 2.639539 3.146303 2.187379 17 H 4.325945 3.481990 3.819069 3.745317 2.185314 18 H 3.736991 2.734891 3.099581 2.509915 2.177511 19 O 2.669972 2.433637 3.391186 2.725486 1.442248 20 H 2.916649 2.592163 3.608799 2.471164 1.979023 21 O 5.089539 5.328382 5.583101 6.323803 4.465172 22 O 5.639347 5.946499 6.399713 6.838193 4.985174 6 7 8 9 10 6 C 0.000000 7 H 1.098450 0.000000 8 H 1.095743 1.762405 0.000000 9 C 1.534653 2.168460 2.154813 0.000000 10 H 2.169673 3.075401 2.516363 1.094175 0.000000 11 H 2.180837 2.523355 3.073458 1.097452 1.761281 12 C 2.554074 2.794217 2.776018 1.523225 2.144445 13 H 2.785213 2.579028 3.062340 2.189055 3.074904 14 H 3.509829 3.786787 3.794476 2.183189 2.509187 15 C 2.560021 2.791748 3.482115 3.137889 3.478253 16 H 2.819259 2.605158 3.790544 3.494238 4.105034 17 H 2.841254 3.196604 3.835542 2.839908 3.065389 18 H 3.508471 3.779657 4.303240 4.142732 4.320510 19 O 2.371513 3.323880 2.613949 2.901197 2.559020 20 H 3.229684 4.079403 3.481988 3.809732 3.442460 21 O 3.045789 3.411444 2.694828 2.477172 2.717584 22 O 3.795359 4.422850 3.392219 3.010214 2.743593 11 12 13 14 15 11 H 0.000000 12 C 2.115155 0.000000 13 H 2.543233 1.095047 0.000000 14 H 2.438605 1.092949 1.792270 0.000000 15 C 2.837441 4.541526 4.739770 5.181881 0.000000 16 H 3.086585 4.686382 4.630321 5.366283 1.095896 17 H 2.267197 4.252002 4.575532 4.684489 1.093228 18 H 3.852957 5.592054 5.829344 6.210296 1.096776 19 O 3.318373 4.296432 4.906032 4.960834 2.435571 20 H 4.089727 5.242558 5.830311 5.875739 2.616931 21 O 3.388120 1.465190 2.018231 2.065400 5.426618 22 O 3.910473 2.307802 3.161836 2.444752 5.979999 16 17 18 19 20 16 H 0.000000 17 H 1.778452 0.000000 18 H 1.768682 1.768468 0.000000 19 O 3.391862 2.668284 2.737635 0.000000 20 H 3.632915 2.936439 2.509120 0.966658 0.000000 21 O 5.661401 5.297563 6.410863 4.607648 5.570268 22 O 6.413406 5.726870 6.876568 4.736290 5.652198 21 22 21 O 0.000000 22 O 1.324057 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.055469 -1.905167 -1.168964 2 6 0 -2.525998 -0.935945 -0.978006 3 1 0 -2.655286 -0.416522 -1.934015 4 1 0 -3.524509 -1.115088 -0.560480 5 6 0 -1.670794 -0.108823 -0.005646 6 6 0 -0.259333 0.084874 -0.594837 7 1 0 -0.356016 0.639845 -1.537839 8 1 0 0.132087 -0.906760 -0.848027 9 6 0 0.743868 0.794401 0.324575 10 1 0 0.834117 0.253714 1.271534 11 1 0 0.401271 1.808569 0.566424 12 6 0 2.127943 0.941518 -0.294220 13 1 0 2.094849 1.402535 -1.286942 14 1 0 2.810556 1.497452 0.353480 15 6 0 -2.364070 1.226693 0.310724 16 1 0 -2.460940 1.845870 -0.588289 17 1 0 -1.810152 1.790646 1.065893 18 1 0 -3.373854 1.049808 0.700551 19 8 0 -1.472948 -0.852076 1.214399 20 1 0 -2.335381 -1.047747 1.604720 21 8 0 2.753796 -0.357919 -0.552198 22 8 0 3.217780 -0.904188 0.561101 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0478394 0.7299896 0.7020425 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.6347072501 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 483.6203912692 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.044030487 A.U. after 19 cycles NFock= 19 Conv=0.41D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36711 -19.31937 -19.25360 -10.35531 -10.35145 Alpha occ. eigenvalues -- -10.29505 -10.29001 -10.28367 -10.28206 -1.28664 Alpha occ. eigenvalues -- -1.12516 -0.98162 -0.90815 -0.86086 -0.79686 Alpha occ. eigenvalues -- -0.78369 -0.70693 -0.66731 -0.61108 -0.59486 Alpha occ. eigenvalues -- -0.58831 -0.57834 -0.55150 -0.53765 -0.51476 Alpha occ. eigenvalues -- -0.50777 -0.48814 -0.48677 -0.47474 -0.45185 Alpha occ. eigenvalues -- -0.44092 -0.43155 -0.42537 -0.40363 -0.36678 Alpha occ. eigenvalues -- -0.36294 -0.36232 Alpha virt. eigenvalues -- 0.02506 0.03186 0.03570 0.04234 0.05067 Alpha virt. eigenvalues -- 0.05243 0.05723 0.05933 0.06446 0.07459 Alpha virt. eigenvalues -- 0.07857 0.08357 0.08495 0.10145 0.10793 Alpha virt. eigenvalues -- 0.11062 0.11347 0.11556 0.12353 0.12447 Alpha virt. eigenvalues -- 0.12855 0.13210 0.13521 0.13881 0.14337 Alpha virt. eigenvalues -- 0.14741 0.15110 0.15530 0.15884 0.15981 Alpha virt. eigenvalues -- 0.16892 0.17441 0.18126 0.18475 0.19004 Alpha virt. eigenvalues -- 0.19750 0.20447 0.20745 0.21016 0.22053 Alpha virt. eigenvalues -- 0.22164 0.22440 0.23025 0.23407 0.23801 Alpha virt. eigenvalues -- 0.24211 0.24588 0.25009 0.25284 0.25929 Alpha virt. eigenvalues -- 0.26146 0.26965 0.27249 0.27672 0.28523 Alpha virt. eigenvalues -- 0.28732 0.28917 0.30065 0.30543 0.30989 Alpha virt. eigenvalues -- 0.31290 0.31709 0.32285 0.32402 0.33298 Alpha virt. eigenvalues -- 0.33870 0.34391 0.35086 0.35150 0.35467 Alpha virt. eigenvalues -- 0.36365 0.36528 0.36814 0.37284 0.37581 Alpha virt. eigenvalues -- 0.38014 0.38596 0.38847 0.39506 0.39935 Alpha virt. eigenvalues -- 0.40362 0.40447 0.40956 0.41177 0.41477 Alpha virt. eigenvalues -- 0.42094 0.42380 0.43055 0.43134 0.43806 Alpha virt. eigenvalues -- 0.44221 0.44346 0.44715 0.45443 0.46117 Alpha virt. eigenvalues -- 0.46685 0.47118 0.47198 0.47879 0.48171 Alpha virt. eigenvalues -- 0.48632 0.49174 0.49899 0.50199 0.50540 Alpha virt. eigenvalues -- 0.51643 0.52369 0.52472 0.53113 0.53461 Alpha virt. eigenvalues -- 0.54065 0.54161 0.54626 0.55373 0.56168 Alpha virt. eigenvalues -- 0.56795 0.57440 0.57978 0.58156 0.58571 Alpha virt. eigenvalues -- 0.58881 0.59508 0.60113 0.60568 0.61478 Alpha virt. eigenvalues -- 0.61983 0.62087 0.63206 0.63630 0.63998 Alpha virt. eigenvalues -- 0.65718 0.66406 0.66460 0.67625 0.68536 Alpha virt. eigenvalues -- 0.68968 0.69860 0.70074 0.70836 0.71415 Alpha virt. eigenvalues -- 0.72283 0.72781 0.73377 0.74199 0.74921 Alpha virt. eigenvalues -- 0.75889 0.76535 0.77070 0.77096 0.77518 Alpha virt. eigenvalues -- 0.77664 0.78641 0.79359 0.79886 0.80399 Alpha virt. eigenvalues -- 0.80831 0.81824 0.82272 0.82434 0.83060 Alpha virt. eigenvalues -- 0.83773 0.84786 0.85295 0.85393 0.86184 Alpha virt. eigenvalues -- 0.86627 0.87510 0.88000 0.88553 0.88777 Alpha virt. eigenvalues -- 0.89339 0.89696 0.90594 0.91478 0.91840 Alpha virt. eigenvalues -- 0.92577 0.93327 0.93706 0.94049 0.94161 Alpha virt. eigenvalues -- 0.95138 0.95555 0.95976 0.96371 0.97480 Alpha virt. eigenvalues -- 0.98226 0.98567 0.99174 1.00069 1.01171 Alpha virt. eigenvalues -- 1.01765 1.02184 1.02611 1.02810 1.03364 Alpha virt. eigenvalues -- 1.04169 1.04553 1.05010 1.05664 1.06017 Alpha virt. eigenvalues -- 1.06447 1.08074 1.08310 1.08649 1.09696 Alpha virt. eigenvalues -- 1.10641 1.10963 1.11624 1.11839 1.12501 Alpha virt. eigenvalues -- 1.12811 1.13784 1.14016 1.14713 1.15686 Alpha virt. eigenvalues -- 1.16506 1.17299 1.18236 1.18622 1.19545 Alpha virt. eigenvalues -- 1.20049 1.20692 1.21124 1.21704 1.22603 Alpha virt. eigenvalues -- 1.23891 1.24182 1.24387 1.25584 1.25927 Alpha virt. eigenvalues -- 1.26708 1.27679 1.29287 1.30133 1.30563 Alpha virt. eigenvalues -- 1.30998 1.31461 1.32351 1.33493 1.34027 Alpha virt. eigenvalues -- 1.34981 1.36068 1.37073 1.37733 1.37965 Alpha virt. eigenvalues -- 1.38642 1.39232 1.40599 1.41012 1.41993 Alpha virt. eigenvalues -- 1.42817 1.42924 1.44063 1.44933 1.46151 Alpha virt. eigenvalues -- 1.46550 1.47293 1.47867 1.48504 1.48969 Alpha virt. eigenvalues -- 1.49934 1.50262 1.51421 1.51736 1.52136 Alpha virt. eigenvalues -- 1.53338 1.53458 1.54465 1.54929 1.55396 Alpha virt. eigenvalues -- 1.56223 1.57686 1.57995 1.58207 1.58616 Alpha virt. eigenvalues -- 1.59555 1.60079 1.60621 1.60846 1.61255 Alpha virt. eigenvalues -- 1.62289 1.63328 1.64361 1.64746 1.64846 Alpha virt. eigenvalues -- 1.65723 1.66152 1.66603 1.67527 1.68546 Alpha virt. eigenvalues -- 1.69075 1.69536 1.69859 1.71224 1.72557 Alpha virt. eigenvalues -- 1.73090 1.73778 1.74364 1.75346 1.75898 Alpha virt. eigenvalues -- 1.76411 1.77212 1.77967 1.78242 1.79121 Alpha virt. eigenvalues -- 1.79899 1.81035 1.81533 1.82531 1.83644 Alpha virt. eigenvalues -- 1.84279 1.85205 1.85721 1.86721 1.87366 Alpha virt. eigenvalues -- 1.88601 1.89082 1.89768 1.90435 1.91577 Alpha virt. eigenvalues -- 1.92969 1.93588 1.95756 1.96387 1.96503 Alpha virt. eigenvalues -- 1.97591 1.98069 1.98701 1.99240 2.00908 Alpha virt. eigenvalues -- 2.01301 2.01870 2.02914 2.03645 2.04546 Alpha virt. eigenvalues -- 2.05842 2.06150 2.07237 2.08335 2.08820 Alpha virt. eigenvalues -- 2.10698 2.11112 2.11412 2.12605 2.14159 Alpha virt. eigenvalues -- 2.14498 2.15328 2.16027 2.16603 2.17286 Alpha virt. eigenvalues -- 2.18280 2.18689 2.19642 2.21212 2.21630 Alpha virt. eigenvalues -- 2.22522 2.24835 2.24924 2.26652 2.27983 Alpha virt. eigenvalues -- 2.28022 2.29371 2.30139 2.31632 2.33321 Alpha virt. eigenvalues -- 2.34914 2.35311 2.36211 2.37041 2.38257 Alpha virt. eigenvalues -- 2.40144 2.41728 2.43075 2.44268 2.45293 Alpha virt. eigenvalues -- 2.46966 2.48336 2.49421 2.50956 2.52369 Alpha virt. eigenvalues -- 2.53151 2.55500 2.55637 2.56813 2.57693 Alpha virt. eigenvalues -- 2.60734 2.61365 2.64640 2.66780 2.67100 Alpha virt. eigenvalues -- 2.69780 2.72062 2.74215 2.75692 2.76977 Alpha virt. eigenvalues -- 2.78369 2.81595 2.82633 2.84090 2.87925 Alpha virt. eigenvalues -- 2.89800 2.89927 2.93508 2.96078 2.96535 Alpha virt. eigenvalues -- 2.97875 2.98678 2.99941 3.01987 3.05005 Alpha virt. eigenvalues -- 3.07035 3.08569 3.10649 3.13834 3.17683 Alpha virt. eigenvalues -- 3.21232 3.21932 3.24932 3.26817 3.28070 Alpha virt. eigenvalues -- 3.30317 3.30933 3.32863 3.33999 3.34427 Alpha virt. eigenvalues -- 3.36796 3.37644 3.38989 3.40295 3.41827 Alpha virt. eigenvalues -- 3.43651 3.44031 3.45792 3.46898 3.47743 Alpha virt. eigenvalues -- 3.48731 3.48835 3.50620 3.51704 3.52188 Alpha virt. eigenvalues -- 3.53647 3.54771 3.55599 3.56481 3.57527 Alpha virt. eigenvalues -- 3.58223 3.58790 3.60764 3.61933 3.62763 Alpha virt. eigenvalues -- 3.63977 3.64731 3.66142 3.67325 3.67730 Alpha virt. eigenvalues -- 3.68963 3.69564 3.71084 3.71632 3.73642 Alpha virt. eigenvalues -- 3.74662 3.75787 3.76205 3.77327 3.79261 Alpha virt. eigenvalues -- 3.79937 3.80563 3.81431 3.83120 3.83827 Alpha virt. eigenvalues -- 3.84407 3.85814 3.86359 3.87304 3.89752 Alpha virt. eigenvalues -- 3.90646 3.91652 3.93009 3.94779 3.95968 Alpha virt. eigenvalues -- 3.96709 3.97699 3.98740 3.99914 4.01909 Alpha virt. eigenvalues -- 4.02586 4.04213 4.05173 4.05295 4.06804 Alpha virt. eigenvalues -- 4.07613 4.08367 4.09791 4.10370 4.12111 Alpha virt. eigenvalues -- 4.12969 4.13800 4.14919 4.16309 4.16831 Alpha virt. eigenvalues -- 4.19442 4.20277 4.20910 4.24131 4.25403 Alpha virt. eigenvalues -- 4.25784 4.27107 4.28420 4.30724 4.32135 Alpha virt. eigenvalues -- 4.32853 4.35549 4.35975 4.37195 4.39928 Alpha virt. eigenvalues -- 4.41167 4.42487 4.43812 4.44051 4.44841 Alpha virt. eigenvalues -- 4.46049 4.48254 4.49577 4.50347 4.51167 Alpha virt. eigenvalues -- 4.54110 4.54983 4.55711 4.56998 4.58100 Alpha virt. eigenvalues -- 4.60135 4.60679 4.62273 4.63112 4.63913 Alpha virt. eigenvalues -- 4.65096 4.66442 4.68097 4.69091 4.70593 Alpha virt. eigenvalues -- 4.72667 4.73482 4.75941 4.77052 4.77330 Alpha virt. eigenvalues -- 4.79030 4.81293 4.84284 4.84772 4.85407 Alpha virt. eigenvalues -- 4.87542 4.88917 4.90082 4.91745 4.93585 Alpha virt. eigenvalues -- 4.96015 4.96515 4.98970 5.01782 5.02180 Alpha virt. eigenvalues -- 5.03918 5.06463 5.06746 5.08016 5.08865 Alpha virt. eigenvalues -- 5.10272 5.10758 5.12790 5.13087 5.14771 Alpha virt. eigenvalues -- 5.15400 5.16506 5.17987 5.19748 5.22488 Alpha virt. eigenvalues -- 5.23399 5.24506 5.25162 5.26571 5.27341 Alpha virt. eigenvalues -- 5.29577 5.30370 5.32390 5.33672 5.35629 Alpha virt. eigenvalues -- 5.37225 5.37978 5.39461 5.43529 5.44736 Alpha virt. eigenvalues -- 5.46669 5.47490 5.48035 5.50152 5.52441 Alpha virt. eigenvalues -- 5.53720 5.57471 5.58069 5.59704 5.62469 Alpha virt. eigenvalues -- 5.65134 5.66423 5.68275 5.71853 5.75751 Alpha virt. eigenvalues -- 5.79350 5.80794 5.83133 5.85445 5.87981 Alpha virt. eigenvalues -- 5.88694 5.90321 5.92230 5.94645 5.96257 Alpha virt. eigenvalues -- 5.98004 5.99585 6.01728 6.05035 6.05863 Alpha virt. eigenvalues -- 6.10121 6.14087 6.16503 6.20569 6.24182 Alpha virt. eigenvalues -- 6.25887 6.31747 6.39902 6.40794 6.46412 Alpha virt. eigenvalues -- 6.48608 6.52876 6.54603 6.57823 6.59257 Alpha virt. eigenvalues -- 6.61248 6.64172 6.65628 6.66593 6.66913 Alpha virt. eigenvalues -- 6.70098 6.73472 6.74806 6.75198 6.77047 Alpha virt. eigenvalues -- 6.77739 6.86305 6.91598 6.95366 7.03135 Alpha virt. eigenvalues -- 7.07628 7.08738 7.12748 7.15274 7.18321 Alpha virt. eigenvalues -- 7.22270 7.25271 7.29928 7.36905 7.42175 Alpha virt. eigenvalues -- 7.53155 7.64193 7.74410 7.87373 7.94653 Alpha virt. eigenvalues -- 8.21945 8.29182 13.03183 14.60550 16.44553 Alpha virt. eigenvalues -- 17.03958 17.37212 17.54690 17.72890 18.21203 Alpha virt. eigenvalues -- 19.19799 Beta occ. eigenvalues -- -19.35848 -19.30229 -19.25360 -10.35531 -10.35178 Beta occ. eigenvalues -- -10.29479 -10.29002 -10.28367 -10.28206 -1.25812 Beta occ. eigenvalues -- -1.12516 -0.95203 -0.90423 -0.85422 -0.79682 Beta occ. eigenvalues -- -0.77864 -0.70140 -0.66656 -0.59759 -0.58660 Beta occ. eigenvalues -- -0.57959 -0.56408 -0.53683 -0.52653 -0.51353 Beta occ. eigenvalues -- -0.50250 -0.48532 -0.47766 -0.45354 -0.45075 Beta occ. eigenvalues -- -0.43441 -0.42920 -0.42376 -0.40090 -0.36331 Beta occ. eigenvalues -- -0.34662 Beta virt. eigenvalues -- -0.02986 0.02518 0.03226 0.03575 0.04265 Beta virt. eigenvalues -- 0.05085 0.05271 0.05740 0.05949 0.06473 Beta virt. eigenvalues -- 0.07486 0.07873 0.08355 0.08572 0.10147 Beta virt. eigenvalues -- 0.10874 0.11109 0.11366 0.11630 0.12394 Beta virt. eigenvalues -- 0.12480 0.12866 0.13214 0.13548 0.13889 Beta virt. eigenvalues -- 0.14387 0.14794 0.15329 0.15758 0.15926 Beta virt. eigenvalues -- 0.16002 0.16936 0.17504 0.18233 0.18579 Beta virt. eigenvalues -- 0.19105 0.19785 0.20506 0.20883 0.21049 Beta virt. eigenvalues -- 0.22191 0.22321 0.22782 0.23139 0.23435 Beta virt. eigenvalues -- 0.23957 0.24327 0.24583 0.25020 0.25369 Beta virt. eigenvalues -- 0.26114 0.26378 0.27135 0.27394 0.27752 Beta virt. eigenvalues -- 0.28562 0.28905 0.29055 0.30092 0.30611 Beta virt. eigenvalues -- 0.31038 0.31362 0.31722 0.32391 0.32409 Beta virt. eigenvalues -- 0.33336 0.33927 0.34407 0.35116 0.35181 Beta virt. eigenvalues -- 0.35492 0.36410 0.36548 0.36834 0.37318 Beta virt. eigenvalues -- 0.37584 0.38029 0.38606 0.38909 0.39518 Beta virt. eigenvalues -- 0.39958 0.40370 0.40459 0.40987 0.41271 Beta virt. eigenvalues -- 0.41507 0.42112 0.42404 0.43088 0.43191 Beta virt. eigenvalues -- 0.43819 0.44244 0.44373 0.44749 0.45507 Beta virt. eigenvalues -- 0.46124 0.46708 0.47140 0.47222 0.47926 Beta virt. eigenvalues -- 0.48182 0.48660 0.49220 0.49918 0.50233 Beta virt. eigenvalues -- 0.50598 0.51647 0.52402 0.52478 0.53127 Beta virt. eigenvalues -- 0.53505 0.54129 0.54230 0.54646 0.55393 Beta virt. eigenvalues -- 0.56193 0.56804 0.57460 0.58015 0.58221 Beta virt. eigenvalues -- 0.58605 0.58960 0.59565 0.60144 0.60639 Beta virt. eigenvalues -- 0.61535 0.62038 0.62095 0.63228 0.63668 Beta virt. eigenvalues -- 0.64033 0.65741 0.66434 0.66555 0.67698 Beta virt. eigenvalues -- 0.68580 0.69021 0.69880 0.70135 0.70896 Beta virt. eigenvalues -- 0.71507 0.72314 0.72799 0.73429 0.74250 Beta virt. eigenvalues -- 0.75027 0.75993 0.76562 0.77167 0.77205 Beta virt. eigenvalues -- 0.77559 0.77747 0.78705 0.79547 0.80119 Beta virt. eigenvalues -- 0.80535 0.80868 0.81887 0.82364 0.82584 Beta virt. eigenvalues -- 0.83203 0.83821 0.84907 0.85345 0.85464 Beta virt. eigenvalues -- 0.86224 0.86701 0.87547 0.88080 0.88619 Beta virt. eigenvalues -- 0.88835 0.89411 0.89827 0.90645 0.91758 Beta virt. eigenvalues -- 0.91912 0.92682 0.93422 0.93734 0.94132 Beta virt. eigenvalues -- 0.94219 0.95197 0.95620 0.96164 0.96408 Beta virt. eigenvalues -- 0.97574 0.98269 0.98829 0.99297 1.00152 Beta virt. eigenvalues -- 1.01254 1.01801 1.02250 1.02714 1.02869 Beta virt. eigenvalues -- 1.03383 1.04318 1.04659 1.05056 1.05704 Beta virt. eigenvalues -- 1.06162 1.06504 1.08116 1.08414 1.08686 Beta virt. eigenvalues -- 1.09722 1.10644 1.11005 1.11662 1.11881 Beta virt. eigenvalues -- 1.12540 1.12883 1.13837 1.14047 1.14743 Beta virt. eigenvalues -- 1.15720 1.16544 1.17347 1.18262 1.18740 Beta virt. eigenvalues -- 1.19595 1.20084 1.20791 1.21151 1.21745 Beta virt. eigenvalues -- 1.22660 1.23999 1.24215 1.24466 1.25660 Beta virt. eigenvalues -- 1.25968 1.26723 1.27706 1.29310 1.30155 Beta virt. eigenvalues -- 1.30566 1.31067 1.31571 1.32453 1.33516 Beta virt. eigenvalues -- 1.34058 1.35051 1.36119 1.37161 1.37821 Beta virt. eigenvalues -- 1.38076 1.38665 1.39259 1.40655 1.41066 Beta virt. eigenvalues -- 1.42095 1.42886 1.42962 1.44138 1.44974 Beta virt. eigenvalues -- 1.46211 1.46645 1.47358 1.47920 1.48583 Beta virt. eigenvalues -- 1.49051 1.49956 1.50379 1.51477 1.51753 Beta virt. eigenvalues -- 1.52188 1.53434 1.53498 1.54507 1.54984 Beta virt. eigenvalues -- 1.55435 1.56295 1.57719 1.58082 1.58253 Beta virt. eigenvalues -- 1.58687 1.59577 1.60166 1.60710 1.60893 Beta virt. eigenvalues -- 1.61288 1.62380 1.63352 1.64449 1.64752 Beta virt. eigenvalues -- 1.64926 1.65737 1.66187 1.66675 1.67573 Beta virt. eigenvalues -- 1.68615 1.69106 1.69583 1.69918 1.71329 Beta virt. eigenvalues -- 1.72598 1.73193 1.73824 1.74443 1.75384 Beta virt. eigenvalues -- 1.75955 1.76460 1.77258 1.78005 1.78289 Beta virt. eigenvalues -- 1.79238 1.80006 1.81212 1.81596 1.82580 Beta virt. eigenvalues -- 1.83697 1.84383 1.85311 1.85795 1.86749 Beta virt. eigenvalues -- 1.87437 1.88670 1.89197 1.89838 1.90520 Beta virt. eigenvalues -- 1.91648 1.93117 1.93701 1.96018 1.96498 Beta virt. eigenvalues -- 1.96623 1.97822 1.98178 1.98848 1.99455 Beta virt. eigenvalues -- 2.01017 2.01347 2.01907 2.03344 2.04128 Beta virt. eigenvalues -- 2.04638 2.06049 2.06398 2.07417 2.08535 Beta virt. eigenvalues -- 2.08997 2.10873 2.11404 2.11870 2.12734 Beta virt. eigenvalues -- 2.14391 2.15198 2.15887 2.16292 2.16735 Beta virt. eigenvalues -- 2.17586 2.18557 2.18918 2.20344 2.21469 Beta virt. eigenvalues -- 2.21799 2.22725 2.25102 2.25418 2.26769 Beta virt. eigenvalues -- 2.28291 2.28485 2.29775 2.30623 2.31821 Beta virt. eigenvalues -- 2.33522 2.35120 2.35598 2.36416 2.37177 Beta virt. eigenvalues -- 2.38782 2.40326 2.41925 2.43416 2.44460 Beta virt. eigenvalues -- 2.45705 2.47131 2.48643 2.49748 2.51162 Beta virt. eigenvalues -- 2.52509 2.53358 2.55599 2.55874 2.56991 Beta virt. eigenvalues -- 2.57905 2.60951 2.61554 2.64856 2.67050 Beta virt. eigenvalues -- 2.67541 2.69883 2.72270 2.74424 2.75792 Beta virt. eigenvalues -- 2.77206 2.78684 2.81669 2.83026 2.84159 Beta virt. eigenvalues -- 2.88011 2.90171 2.90341 2.93984 2.96218 Beta virt. eigenvalues -- 2.96752 2.98248 2.99046 3.00107 3.02152 Beta virt. eigenvalues -- 3.05096 3.07100 3.08631 3.10719 3.14040 Beta virt. eigenvalues -- 3.18209 3.21644 3.22374 3.25195 3.26925 Beta virt. eigenvalues -- 3.28367 3.30617 3.31220 3.33118 3.34122 Beta virt. eigenvalues -- 3.34512 3.36933 3.37765 3.39074 3.40416 Beta virt. eigenvalues -- 3.42019 3.43704 3.44095 3.45929 3.47108 Beta virt. eigenvalues -- 3.47777 3.48759 3.48897 3.50658 3.51794 Beta virt. eigenvalues -- 3.52212 3.53682 3.54793 3.55608 3.56515 Beta virt. eigenvalues -- 3.57565 3.58264 3.58837 3.60801 3.61998 Beta virt. eigenvalues -- 3.62805 3.64018 3.64821 3.66158 3.67356 Beta virt. eigenvalues -- 3.67752 3.68993 3.69603 3.71106 3.71654 Beta virt. eigenvalues -- 3.73695 3.74669 3.75842 3.76230 3.77370 Beta virt. eigenvalues -- 3.79354 3.79957 3.80596 3.81507 3.83154 Beta virt. eigenvalues -- 3.83848 3.84452 3.85861 3.86385 3.87347 Beta virt. eigenvalues -- 3.89798 3.90673 3.91689 3.93108 3.94839 Beta virt. eigenvalues -- 3.96026 3.96785 3.97799 3.98809 3.99975 Beta virt. eigenvalues -- 4.01979 4.02609 4.04259 4.05288 4.05486 Beta virt. eigenvalues -- 4.06900 4.07809 4.08530 4.09825 4.10417 Beta virt. eigenvalues -- 4.12215 4.13096 4.13869 4.15020 4.16389 Beta virt. eigenvalues -- 4.17000 4.19694 4.20437 4.21265 4.24328 Beta virt. eigenvalues -- 4.25511 4.25821 4.27389 4.28576 4.30763 Beta virt. eigenvalues -- 4.32316 4.33195 4.35775 4.36165 4.38347 Beta virt. eigenvalues -- 4.40065 4.41398 4.42579 4.44024 4.44232 Beta virt. eigenvalues -- 4.44881 4.46588 4.48386 4.49653 4.50569 Beta virt. eigenvalues -- 4.52273 4.54154 4.55178 4.55819 4.57099 Beta virt. eigenvalues -- 4.58637 4.60165 4.60962 4.62313 4.63370 Beta virt. eigenvalues -- 4.64093 4.65138 4.66724 4.68499 4.69186 Beta virt. eigenvalues -- 4.70741 4.72736 4.73771 4.76033 4.77101 Beta virt. eigenvalues -- 4.77585 4.79450 4.81362 4.84293 4.84803 Beta virt. eigenvalues -- 4.85503 4.87612 4.89038 4.90116 4.91792 Beta virt. eigenvalues -- 4.93664 4.96170 4.96577 4.99020 5.01888 Beta virt. eigenvalues -- 5.02239 5.03993 5.06639 5.06763 5.08061 Beta virt. eigenvalues -- 5.08877 5.10364 5.10816 5.12832 5.13118 Beta virt. eigenvalues -- 5.14812 5.15430 5.16562 5.18041 5.19797 Beta virt. eigenvalues -- 5.22570 5.23430 5.24521 5.25186 5.26639 Beta virt. eigenvalues -- 5.27384 5.29596 5.30402 5.32437 5.33713 Beta virt. eigenvalues -- 5.35652 5.37271 5.38036 5.39502 5.43540 Beta virt. eigenvalues -- 5.44766 5.46697 5.47582 5.48078 5.50190 Beta virt. eigenvalues -- 5.52476 5.53756 5.57486 5.58088 5.59902 Beta virt. eigenvalues -- 5.62499 5.65152 5.66859 5.68419 5.71992 Beta virt. eigenvalues -- 5.75829 5.79502 5.80863 5.83746 5.85629 Beta virt. eigenvalues -- 5.88549 5.88773 5.90666 5.93494 5.94855 Beta virt. eigenvalues -- 5.96470 5.98466 5.99635 6.02097 6.05357 Beta virt. eigenvalues -- 6.06361 6.10202 6.14442 6.17683 6.23655 Beta virt. eigenvalues -- 6.26795 6.29170 6.32951 6.40090 6.43049 Beta virt. eigenvalues -- 6.48583 6.49404 6.53571 6.54653 6.59250 Beta virt. eigenvalues -- 6.59950 6.61390 6.65010 6.65824 6.67397 Beta virt. eigenvalues -- 6.68690 6.70236 6.73500 6.76323 6.77080 Beta virt. eigenvalues -- 6.81017 6.82286 6.87817 6.95525 6.98045 Beta virt. eigenvalues -- 7.03241 7.07677 7.12776 7.14724 7.15318 Beta virt. eigenvalues -- 7.19369 7.25019 7.25483 7.31392 7.37044 Beta virt. eigenvalues -- 7.45185 7.53165 7.64210 7.75422 7.88646 Beta virt. eigenvalues -- 7.94679 8.22951 8.29184 13.06160 14.61929 Beta virt. eigenvalues -- 16.44560 17.03957 17.37220 17.54689 17.72893 Beta virt. eigenvalues -- 18.21208 19.19801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.417837 0.473220 0.016634 -0.023433 -0.030730 -0.034815 2 C 0.473220 6.752628 0.416877 0.407073 -0.293919 -0.006363 3 H 0.016634 0.416877 0.378661 -0.008502 -0.001354 -0.027568 4 H -0.023433 0.407073 -0.008502 0.386965 -0.038879 0.018822 5 C -0.030730 -0.293919 -0.001354 -0.038879 6.349332 -0.859080 6 C -0.034815 -0.006363 -0.027568 0.018822 -0.859080 6.601187 7 H -0.010858 0.029887 -0.012582 0.002737 -0.313196 0.434504 8 H -0.047338 -0.128895 -0.017405 0.002521 -0.060896 0.422591 9 C 0.002297 -0.023392 0.003896 -0.000851 0.112151 -0.001716 10 H 0.003387 0.015712 0.000527 -0.000168 -0.031284 -0.010916 11 H 0.000477 -0.005650 0.002097 -0.000597 0.054407 -0.044645 12 C 0.000878 -0.006841 0.001420 -0.000130 -0.081002 0.052132 13 H -0.000518 -0.001350 0.000106 0.000000 -0.003979 -0.024920 14 H -0.000023 0.000720 -0.000018 0.000099 0.002118 0.017366 15 C -0.007280 -0.074308 -0.014522 -0.023638 -0.145816 -0.075477 16 H -0.002025 -0.033959 -0.005668 0.000023 -0.000878 0.026774 17 H -0.000516 -0.005707 0.000369 -0.002838 -0.006561 -0.102060 18 H -0.001028 -0.018616 -0.001492 -0.005710 -0.103897 0.032272 19 O 0.016107 0.040825 -0.000527 -0.003649 -0.642083 0.165102 20 H 0.004929 -0.013276 -0.003157 0.002008 0.061592 -0.036905 21 O -0.000227 -0.000677 0.000072 0.000018 -0.006688 0.002548 22 O 0.000455 -0.000734 0.000027 -0.000050 0.000527 -0.003729 7 8 9 10 11 12 1 H -0.010858 -0.047338 0.002297 0.003387 0.000477 0.000878 2 C 0.029887 -0.128895 -0.023392 0.015712 -0.005650 -0.006841 3 H -0.012582 -0.017405 0.003896 0.000527 0.002097 0.001420 4 H 0.002737 0.002521 -0.000851 -0.000168 -0.000597 -0.000130 5 C -0.313196 -0.060896 0.112151 -0.031284 0.054407 -0.081002 6 C 0.434504 0.422591 -0.001716 -0.010916 -0.044645 0.052132 7 H 0.650015 0.015176 -0.040462 0.012687 -0.064024 0.011321 8 H 0.015176 0.591155 -0.102928 -0.045519 0.007584 -0.001503 9 C -0.040462 -0.102928 5.867900 0.420766 0.405663 -0.200894 10 H 0.012687 -0.045519 0.420766 0.527894 -0.081870 0.012062 11 H -0.064024 0.007584 0.405663 -0.081870 0.562136 -0.092819 12 C 0.011321 -0.001503 -0.200894 0.012062 -0.092819 6.012376 13 H -0.011295 0.000268 -0.023652 -0.002128 0.004523 0.367423 14 H 0.010823 0.004885 -0.031994 -0.015044 -0.012024 0.348950 15 C -0.012917 0.042698 -0.010784 -0.010372 -0.006129 -0.003594 16 H -0.008174 0.006972 -0.010299 -0.001423 0.004640 -0.000590 17 H -0.004524 0.002003 0.025775 -0.002339 -0.018110 -0.004392 18 H 0.004665 0.001859 0.000484 0.000432 0.001992 0.001494 19 O 0.028241 0.001384 0.009989 -0.021250 0.009929 0.004987 20 H 0.000509 -0.001973 0.005503 -0.000947 -0.001352 -0.000499 21 O -0.016344 -0.032730 0.040065 0.002259 0.000539 -0.061483 22 O -0.006727 0.003302 -0.003335 -0.014720 0.019006 -0.053937 13 14 15 16 17 18 1 H -0.000518 -0.000023 -0.007280 -0.002025 -0.000516 -0.001028 2 C -0.001350 0.000720 -0.074308 -0.033959 -0.005707 -0.018616 3 H 0.000106 -0.000018 -0.014522 -0.005668 0.000369 -0.001492 4 H 0.000000 0.000099 -0.023638 0.000023 -0.002838 -0.005710 5 C -0.003979 0.002118 -0.145816 -0.000878 -0.006561 -0.103897 6 C -0.024920 0.017366 -0.075477 0.026774 -0.102060 0.032272 7 H -0.011295 0.010823 -0.012917 -0.008174 -0.004524 0.004665 8 H 0.000268 0.004885 0.042698 0.006972 0.002003 0.001859 9 C -0.023652 -0.031994 -0.010784 -0.010299 0.025775 0.000484 10 H -0.002128 -0.015044 -0.010372 -0.001423 -0.002339 0.000432 11 H 0.004523 -0.012024 -0.006129 0.004640 -0.018110 0.001992 12 C 0.367423 0.348950 -0.003594 -0.000590 -0.004392 0.001494 13 H 0.431988 -0.069492 0.002135 -0.000241 0.001137 -0.000058 14 H -0.069492 0.467850 -0.000463 -0.000139 -0.000374 -0.000040 15 C 0.002135 -0.000463 6.408939 0.378164 0.414219 0.445125 16 H -0.000241 -0.000139 0.378164 0.366749 -0.022660 0.010659 17 H 0.001137 -0.000374 0.414219 -0.022660 0.425526 -0.014943 18 H -0.000058 -0.000040 0.445125 0.010659 -0.014943 0.373449 19 O 0.000616 -0.000688 0.064712 -0.001839 0.030797 0.001564 20 H -0.000086 0.000138 0.009228 -0.001486 0.008177 -0.002614 21 O 0.084727 -0.076368 0.000393 0.000117 0.000406 -0.000070 22 O 0.001098 0.011502 -0.000725 0.000073 0.000003 -0.000043 19 20 21 22 1 H 0.016107 0.004929 -0.000227 0.000455 2 C 0.040825 -0.013276 -0.000677 -0.000734 3 H -0.000527 -0.003157 0.000072 0.000027 4 H -0.003649 0.002008 0.000018 -0.000050 5 C -0.642083 0.061592 -0.006688 0.000527 6 C 0.165102 -0.036905 0.002548 -0.003729 7 H 0.028241 0.000509 -0.016344 -0.006727 8 H 0.001384 -0.001973 -0.032730 0.003302 9 C 0.009989 0.005503 0.040065 -0.003335 10 H -0.021250 -0.000947 0.002259 -0.014720 11 H 0.009929 -0.001352 0.000539 0.019006 12 C 0.004987 -0.000499 -0.061483 -0.053937 13 H 0.000616 -0.000086 0.084727 0.001098 14 H -0.000688 0.000138 -0.076368 0.011502 15 C 0.064712 0.009228 0.000393 -0.000725 16 H -0.001839 -0.001486 0.000117 0.000073 17 H 0.030797 0.008177 0.000406 0.000003 18 H 0.001564 -0.002614 -0.000070 -0.000043 19 O 8.904127 0.171991 0.000941 0.000398 20 H 0.171991 0.679635 -0.000121 -0.000106 21 O 0.000941 -0.000121 8.491268 -0.236342 22 O 0.000398 -0.000106 -0.236342 8.620440 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002550 0.000776 0.000641 -0.001429 0.005311 -0.004183 2 C 0.000776 -0.000653 0.001055 -0.000358 0.003726 -0.001407 3 H 0.000641 0.001055 -0.001103 -0.000354 0.004122 -0.002225 4 H -0.001429 -0.000358 -0.000354 0.001788 -0.003105 0.002637 5 C 0.005311 0.003726 0.004122 -0.003105 0.022303 -0.020327 6 C -0.004183 -0.001407 -0.002225 0.002637 -0.020327 0.026210 7 H -0.002213 -0.002778 -0.001437 0.000606 -0.023791 0.009204 8 H -0.000543 -0.001568 0.000042 0.000204 -0.006989 0.004911 9 C -0.000029 0.000700 0.000015 0.000066 0.005639 -0.011644 10 H -0.000439 -0.000703 -0.000080 0.000043 -0.004642 0.008824 11 H 0.000376 0.001577 0.000254 0.000011 0.015101 -0.013760 12 C -0.000004 -0.000035 -0.000121 0.000016 0.000023 0.005662 13 H 0.000132 -0.000056 -0.000012 -0.000023 0.000852 -0.001580 14 H 0.000041 -0.000015 -0.000016 -0.000006 -0.001354 -0.000134 15 C 0.000148 0.000298 0.000007 -0.000608 0.004141 -0.003110 16 H -0.000291 -0.000618 -0.000737 0.000284 0.000095 0.000225 17 H 0.000048 0.000135 -0.000047 0.000064 -0.001925 0.001144 18 H 0.000010 -0.000104 0.000168 -0.000245 0.001770 -0.000776 19 O -0.000176 -0.000186 -0.000062 0.000030 0.001587 -0.000007 20 H -0.000349 -0.000199 -0.000026 0.000326 -0.002970 0.001926 21 O -0.000523 -0.000207 -0.000082 0.000037 -0.002683 0.000657 22 O 0.000143 0.000527 0.000029 0.000021 0.002788 0.001694 7 8 9 10 11 12 1 H -0.002213 -0.000543 -0.000029 -0.000439 0.000376 -0.000004 2 C -0.002778 -0.001568 0.000700 -0.000703 0.001577 -0.000035 3 H -0.001437 0.000042 0.000015 -0.000080 0.000254 -0.000121 4 H 0.000606 0.000204 0.000066 0.000043 0.000011 0.000016 5 C -0.023791 -0.006989 0.005639 -0.004642 0.015101 0.000023 6 C 0.009204 0.004911 -0.011644 0.008824 -0.013760 0.005662 7 H 0.027697 0.000678 -0.003614 0.005123 -0.016796 0.004343 8 H 0.000678 0.000026 0.000120 0.000973 -0.001581 0.003838 9 C -0.003614 0.000120 0.054672 -0.001590 -0.012409 -0.015792 10 H 0.005123 0.000973 -0.001590 0.009684 -0.020128 -0.003733 11 H -0.016796 -0.001581 -0.012409 -0.020128 0.061836 -0.008090 12 C 0.004343 0.003838 -0.015792 -0.003733 -0.008090 -0.028097 13 H -0.002455 0.001411 0.003495 -0.001930 0.003630 0.003949 14 H 0.000001 -0.000546 -0.003627 0.004737 -0.006271 0.016513 15 C -0.000800 0.000656 -0.000377 0.000017 0.000510 0.000154 16 H 0.001507 0.000387 0.000909 0.000152 -0.001619 -0.000047 17 H 0.000781 0.000043 0.002010 0.000741 -0.003328 0.000061 18 H -0.000399 0.000041 -0.000243 -0.000084 0.000526 0.000000 19 O 0.000387 0.001126 -0.000296 -0.000378 -0.000257 -0.000146 20 H 0.000325 -0.000006 -0.000215 0.000527 -0.000454 0.000041 21 O 0.005339 0.000084 0.002488 0.005238 -0.005723 -0.004377 22 O -0.001056 -0.000467 0.000952 -0.004953 0.003323 0.005277 13 14 15 16 17 18 1 H 0.000132 0.000041 0.000148 -0.000291 0.000048 0.000010 2 C -0.000056 -0.000015 0.000298 -0.000618 0.000135 -0.000104 3 H -0.000012 -0.000016 0.000007 -0.000737 -0.000047 0.000168 4 H -0.000023 -0.000006 -0.000608 0.000284 0.000064 -0.000245 5 C 0.000852 -0.001354 0.004141 0.000095 -0.001925 0.001770 6 C -0.001580 -0.000134 -0.003110 0.000225 0.001144 -0.000776 7 H -0.002455 0.000001 -0.000800 0.001507 0.000781 -0.000399 8 H 0.001411 -0.000546 0.000656 0.000387 0.000043 0.000041 9 C 0.003495 -0.003627 -0.000377 0.000909 0.002010 -0.000243 10 H -0.001930 0.004737 0.000017 0.000152 0.000741 -0.000084 11 H 0.003630 -0.006271 0.000510 -0.001619 -0.003328 0.000526 12 C 0.003949 0.016513 0.000154 -0.000047 0.000061 0.000000 13 H -0.000263 -0.002661 -0.000273 0.000073 -0.000084 0.000004 14 H -0.002661 0.001869 0.000086 -0.000017 -0.000043 0.000014 15 C -0.000273 0.000086 0.001325 0.000080 -0.000696 -0.000466 16 H 0.000073 -0.000017 0.000080 -0.000711 0.000621 -0.000617 17 H -0.000084 -0.000043 -0.000696 0.000621 0.000808 -0.000286 18 H 0.000004 0.000014 -0.000466 -0.000617 -0.000286 0.001084 19 O -0.000028 0.000086 -0.000897 0.000004 0.000231 -0.000228 20 H -0.000015 -0.000043 -0.000041 0.000241 -0.000038 -0.000144 21 O -0.001521 -0.007998 0.000658 -0.000003 0.000003 0.000038 22 O 0.001047 -0.001356 -0.000199 -0.000014 0.000077 -0.000031 19 20 21 22 1 H -0.000176 -0.000349 -0.000523 0.000143 2 C -0.000186 -0.000199 -0.000207 0.000527 3 H -0.000062 -0.000026 -0.000082 0.000029 4 H 0.000030 0.000326 0.000037 0.000021 5 C 0.001587 -0.002970 -0.002683 0.002788 6 C -0.000007 0.001926 0.000657 0.001694 7 H 0.000387 0.000325 0.005339 -0.001056 8 H 0.001126 -0.000006 0.000084 -0.000467 9 C -0.000296 -0.000215 0.002488 0.000952 10 H -0.000378 0.000527 0.005238 -0.004953 11 H -0.000257 -0.000454 -0.005723 0.003323 12 C -0.000146 0.000041 -0.004377 0.005277 13 H -0.000028 -0.000015 -0.001521 0.001047 14 H 0.000086 -0.000043 -0.007998 -0.001356 15 C -0.000897 -0.000041 0.000658 -0.000199 16 H 0.000004 0.000241 -0.000003 -0.000014 17 H 0.000231 -0.000038 0.000003 0.000077 18 H -0.000228 -0.000144 0.000038 -0.000031 19 O -0.001574 0.001087 0.000054 -0.000374 20 H 0.001087 0.000037 0.000102 -0.000013 21 O 0.000054 0.000102 0.437520 -0.149554 22 O -0.000374 -0.000013 -0.149554 0.856847 Mulliken charges and spin densities: 1 2 1 H 0.222570 0.000000 2 C -1.523254 -0.000094 3 H 0.272110 0.000031 4 H 0.288177 0.000006 5 C 2.040115 -0.000328 6 C -0.545104 0.003942 7 H 0.300539 0.000651 8 H 0.336788 0.002840 9 C -0.444182 0.021231 10 H 0.242253 -0.002602 11 H 0.254227 -0.003271 12 C -0.305360 -0.020566 13 H 0.243698 0.003695 14 H 0.342216 -0.000739 15 C -1.379585 0.000614 16 H 0.295209 -0.000097 17 H 0.276613 0.000320 18 H 0.274517 0.000032 19 O -0.781673 -0.000018 20 H 0.118813 0.000100 21 O -0.192303 0.279547 22 O -0.336383 0.714707 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.740398 -0.000057 5 C 2.040115 -0.000328 6 C 0.092223 0.007433 9 C 0.052298 0.015359 12 C 0.280555 -0.017611 15 C -0.533246 0.000870 19 O -0.662860 0.000081 21 O -0.192303 0.279547 22 O -0.336383 0.714707 Electronic spatial extent (au): = 1719.4046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1525 Y= 2.6416 Z= -1.0345 Tot= 4.2410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7249 YY= -55.9877 ZZ= -56.2044 XY= 7.2296 XZ= -2.5576 YZ= -0.0978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0859 YY= 0.6513 ZZ= 0.4346 XY= 7.2296 XZ= -2.5576 YZ= -0.0978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5566 YYY= -3.9726 ZZZ= 4.3036 XYY= 4.4850 XXY= 10.4347 XXZ= 6.9675 XZZ= 0.2126 YZZ= -1.1754 YYZ= 0.6260 XYZ= 3.0964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1633.9107 YYYY= -335.5780 ZZZZ= -244.5182 XXXY= 68.5748 XXXZ= -49.3845 YYYX= 3.4672 YYYZ= -3.7166 ZZZX= -16.3815 ZZZY= -14.7587 XXYY= -325.4858 XXZZ= -297.6741 YYZZ= -92.7398 XXYZ= -13.1069 YYXZ= -6.1982 ZZXY= 5.0112 N-N= 4.836203912692D+02 E-N=-2.047345516960D+03 KE= 4.590191536672D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00040 0.00014 0.00013 2 C(13) -0.00001 -0.01575 -0.00562 -0.00525 3 H(1) 0.00000 -0.00473 -0.00169 -0.00158 4 H(1) 0.00000 0.00671 0.00239 0.00224 5 C(13) 0.00004 0.04792 0.01710 0.01598 6 C(13) -0.00003 -0.03708 -0.01323 -0.01237 7 H(1) 0.00006 0.28053 0.10010 0.09357 8 H(1) 0.00004 0.18052 0.06442 0.06022 9 C(13) 0.00565 6.35551 2.26780 2.11997 10 H(1) -0.00016 -0.72897 -0.26011 -0.24316 11 H(1) -0.00030 -1.35068 -0.48196 -0.45054 12 C(13) -0.01051 -11.81534 -4.21601 -3.94117 13 H(1) 0.00036 1.62602 0.58020 0.54238 14 H(1) 0.00281 12.55431 4.47969 4.18767 15 C(13) 0.00010 0.11187 0.03992 0.03731 16 H(1) 0.00000 -0.00430 -0.00154 -0.00144 17 H(1) 0.00000 0.02110 0.00753 0.00704 18 H(1) 0.00001 0.04182 0.01492 0.01395 19 O(17) -0.00001 0.00356 0.00127 0.00119 20 H(1) 0.00000 -0.00754 -0.00269 -0.00251 21 O(17) 0.04053 -24.57086 -8.76749 -8.19596 22 O(17) 0.03839 -23.27382 -8.30468 -7.76331 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001519 -0.000769 -0.000750 2 Atom 0.001510 -0.000814 -0.000697 3 Atom 0.001086 -0.000661 -0.000425 4 Atom 0.000988 -0.000504 -0.000485 5 Atom 0.002661 -0.001299 -0.001362 6 Atom 0.006077 -0.002611 -0.003466 7 Atom 0.002813 -0.001698 -0.001116 8 Atom 0.008577 -0.004794 -0.003782 9 Atom 0.013989 -0.010945 -0.003044 10 Atom 0.006276 -0.003655 -0.002621 11 Atom 0.000848 0.002208 -0.003056 12 Atom -0.003457 0.010081 -0.006624 13 Atom -0.004235 0.008764 -0.004528 14 Atom -0.009795 0.017469 -0.007674 15 Atom 0.001409 -0.000595 -0.000814 16 Atom 0.000944 -0.000326 -0.000618 17 Atom 0.001164 -0.000358 -0.000806 18 Atom 0.000894 -0.000407 -0.000487 19 Atom 0.002532 -0.001348 -0.001184 20 Atom 0.001513 -0.000835 -0.000678 21 Atom 1.048418 -0.267588 -0.780830 22 Atom 2.037270 -0.628368 -1.408902 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000613 0.000642 0.000147 2 Atom 0.000129 0.000492 0.000021 3 Atom -0.000064 0.000636 -0.000031 4 Atom 0.000106 0.000165 0.000007 5 Atom -0.000433 0.000149 -0.000001 6 Atom -0.002549 0.001491 -0.000493 7 Atom -0.001996 0.002409 -0.000880 8 Atom 0.001474 0.003771 0.000298 9 Atom -0.004463 -0.017665 -0.001349 10 Atom -0.007470 -0.005658 0.001747 11 Atom -0.004400 -0.001367 0.000984 12 Atom -0.012707 -0.001416 -0.001321 13 Atom -0.006530 0.003812 -0.008135 14 Atom -0.004333 -0.000322 0.003125 15 Atom -0.000751 -0.000019 0.000013 16 Atom -0.000745 0.000217 -0.000109 17 Atom -0.001066 -0.000390 0.000217 18 Atom -0.000374 -0.000123 0.000026 19 Atom 0.000244 -0.000884 0.000119 20 Atom 0.000156 -0.000619 -0.000057 21 Atom 0.933043 -0.339479 -0.153766 22 Atom 1.787064 -0.668962 -0.316443 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.498 -0.178 -0.166 -0.3385 0.7217 0.6039 1 H(1) Bbb -0.0009 -0.484 -0.173 -0.161 -0.0359 -0.6512 0.7581 Bcc 0.0018 0.982 0.350 0.327 0.9403 0.2349 0.2463 Baa -0.0008 -0.110 -0.039 -0.037 -0.1093 0.9575 0.2667 2 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 -0.1846 -0.2833 0.9411 Bcc 0.0016 0.218 0.078 0.073 0.9767 0.0537 0.2078 Baa -0.0007 -0.356 -0.127 -0.119 -0.1525 0.8493 0.5055 3 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 -0.3090 -0.5268 0.7918 Bcc 0.0013 0.704 0.251 0.235 0.9387 -0.0355 0.3428 Baa -0.0005 -0.274 -0.098 -0.091 -0.1096 0.9021 0.4173 4 H(1) Bbb -0.0005 -0.267 -0.095 -0.089 -0.0698 -0.4258 0.9021 Bcc 0.0010 0.541 0.193 0.180 0.9915 0.0697 0.1096 Baa -0.0014 -0.184 -0.066 -0.062 -0.0809 -0.4486 0.8901 5 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 0.0792 0.8873 0.4544 Bcc 0.0027 0.364 0.130 0.121 0.9936 -0.1073 0.0363 Baa -0.0037 -0.499 -0.178 -0.166 -0.0877 0.2297 0.9693 6 C(13) Bbb -0.0033 -0.441 -0.157 -0.147 0.2865 0.9377 -0.1963 Bcc 0.0070 0.940 0.335 0.314 0.9541 -0.2605 0.1481 Baa -0.0025 -1.312 -0.468 -0.437 0.3996 0.9086 -0.1215 7 H(1) Bbb -0.0022 -1.196 -0.427 -0.399 -0.3274 0.2652 0.9069 Bcc 0.0047 2.508 0.895 0.837 0.8562 -0.3226 0.4034 Baa -0.0050 -2.678 -0.956 -0.893 -0.2272 0.8415 0.4902 8 H(1) Bbb -0.0048 -2.546 -0.908 -0.849 -0.1757 -0.5305 0.8293 Bcc 0.0098 5.224 1.864 1.742 0.9579 0.1023 0.2684 Baa -0.0165 -2.210 -0.789 -0.737 0.4773 0.5524 0.6834 9 C(13) Bbb -0.0089 -1.191 -0.425 -0.397 -0.2312 0.8293 -0.5088 Bcc 0.0253 3.401 1.214 1.134 0.8478 -0.0848 -0.5235 Baa -0.0080 -4.280 -1.527 -1.428 0.5327 0.7904 0.3025 10 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 0.1563 -0.4432 0.8827 Bcc 0.0125 6.680 2.384 2.228 0.8317 -0.4229 -0.3596 Baa -0.0036 -1.909 -0.681 -0.637 0.4845 0.2247 0.8454 11 H(1) Bbb -0.0027 -1.436 -0.512 -0.479 0.5891 0.6307 -0.5052 Bcc 0.0063 3.345 1.193 1.116 -0.6467 0.7428 0.1732 Baa -0.0118 -1.581 -0.564 -0.527 0.8023 0.4871 0.3450 12 C(13) Bbb -0.0059 -0.796 -0.284 -0.266 -0.3041 -0.1639 0.9384 Bcc 0.0177 2.377 0.848 0.793 -0.5137 0.8578 -0.0167 Baa -0.0086 -4.604 -1.643 -1.536 -0.3482 0.2867 0.8925 13 H(1) Bbb -0.0069 -3.667 -1.308 -1.223 0.8668 0.4609 0.1901 Bcc 0.0155 8.270 2.951 2.759 -0.3569 0.8398 -0.4090 Baa -0.0105 -5.590 -1.995 -1.865 0.9850 0.1600 -0.0650 14 H(1) Bbb -0.0080 -4.289 -1.531 -1.431 0.0828 -0.1073 0.9908 Bcc 0.0185 9.880 3.525 3.296 -0.1515 0.9813 0.1189 Baa -0.0008 -0.114 -0.041 -0.038 0.3091 0.9330 -0.1843 15 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.0667 0.1720 0.9828 Bcc 0.0017 0.223 0.079 0.074 0.9487 -0.3161 -0.0090 Baa -0.0007 -0.359 -0.128 -0.120 0.3635 0.8787 0.3094 16 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.2380 -0.2336 0.9428 Bcc 0.0013 0.704 0.251 0.235 0.9007 -0.4163 0.1242 Baa -0.0009 -0.487 -0.174 -0.162 0.3519 0.8383 -0.4164 17 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.3302 0.3051 0.8932 Bcc 0.0018 0.955 0.341 0.318 0.8758 -0.4519 -0.1695 Baa -0.0005 -0.272 -0.097 -0.091 0.2661 0.8468 0.4606 18 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 -0.0473 -0.4658 0.8836 Bcc 0.0010 0.536 0.191 0.179 0.9628 -0.2569 -0.0839 Baa -0.0015 0.112 0.040 0.037 0.1941 -0.6804 0.7067 19 O(17) Bbb -0.0012 0.087 0.031 0.029 0.1117 0.7311 0.6731 Bcc 0.0027 -0.198 -0.071 -0.066 0.9746 0.0517 -0.2179 Baa -0.0009 -0.458 -0.163 -0.153 0.1154 0.7637 0.6352 20 H(1) Bbb -0.0008 -0.442 -0.158 -0.147 0.2357 -0.6423 0.7293 Bcc 0.0017 0.900 0.321 0.300 0.9649 0.0655 -0.2542 Baa -0.8434 61.025 21.775 20.356 0.2298 -0.1143 0.9665 21 O(17) Bbb -0.7472 54.066 19.292 18.034 -0.4206 0.8839 0.2045 Bcc 1.5905 -115.091 -41.067 -38.390 0.8776 0.4535 -0.1550 Baa -1.5454 111.824 39.902 37.301 0.3976 -0.5120 0.7614 22 O(17) Bbb -1.5110 109.333 39.013 36.470 -0.2527 0.7366 0.6273 Bcc 3.0564 -221.158 -78.915 -73.770 0.8821 0.4418 -0.1635 --------------------------------------------------------------------------------- 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 -0.000888207 0.002916843 0.000810459 2 6 0.000906361 0.000941047 0.000818657 3 1 0.000788381 -0.001007034 0.002949371 4 1 0.003026015 0.000860265 -0.000635540 5 6 0.000926079 -0.002096543 0.004151316 6 6 -0.000565873 0.000656501 0.000793364 7 1 0.000177354 -0.001353762 0.002754936 8 1 -0.001067175 0.002556119 0.000813843 9 6 -0.000144156 -0.000097061 -0.000975383 10 1 -0.000220065 0.001354995 -0.002753401 11 1 0.000787807 -0.003045657 -0.000957661 12 6 0.001324658 -0.006405546 -0.000221123 13 1 -0.000420463 -0.001227425 0.002948003 14 1 -0.002328245 -0.001440656 -0.001608060 15 6 0.000757656 -0.001228873 -0.000697102 16 1 0.000716400 -0.002220365 0.002276236 17 1 -0.001011989 -0.001965813 -0.002032529 18 1 0.003026885 -0.000174176 -0.001174845 19 8 -0.008172153 0.002476727 -0.003722305 20 1 0.007288455 0.002284298 -0.004247611 21 8 0.003108143 -0.001333516 0.017366220 22 8 -0.008015865 0.009549634 -0.016656842 ------------------------------------------------------------------- Cartesian Forces: Max 0.017366220 RMS 0.004084414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020754231 RMS 0.003120907 Search for a local minimum. Step number 1 out of a maximum of 120 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 0.00268 0.00282 0.00308 0.00459 Eigenvalues --- 0.00829 0.01133 0.03234 0.03503 0.04275 Eigenvalues --- 0.04723 0.04818 0.04887 0.05365 0.05394 Eigenvalues --- 0.05471 0.05544 0.05545 0.05864 0.06522 Eigenvalues --- 0.08449 0.08711 0.11791 0.12268 0.12483 Eigenvalues --- 0.13850 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16580 Eigenvalues --- 0.21933 0.21981 0.22071 0.25000 0.28368 Eigenvalues --- 0.28729 0.28827 0.28998 0.30058 0.33854 Eigenvalues --- 0.33965 0.34014 0.34041 0.34140 0.34157 Eigenvalues --- 0.34167 0.34236 0.34333 0.34335 0.34442 Eigenvalues --- 0.34474 0.36322 0.39279 0.54066 0.60932 RFO step: Lambda=-2.69116651D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03091525 RMS(Int)= 0.00018211 Iteration 2 RMS(Cart)= 0.00024874 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06772 -0.00311 0.00000 -0.00898 -0.00898 2.05874 R2 2.07050 -0.00314 0.00000 -0.00913 -0.00913 2.06137 R3 2.07306 -0.00314 0.00000 -0.00915 -0.00915 2.06391 R4 2.90366 -0.00663 0.00000 -0.02277 -0.02277 2.88089 R5 2.91342 -0.00742 0.00000 -0.02589 -0.02589 2.88753 R6 2.90571 -0.00676 0.00000 -0.02332 -0.02332 2.88239 R7 2.72545 -0.00932 0.00000 -0.02356 -0.02356 2.70189 R8 2.07577 -0.00306 0.00000 -0.00898 -0.00898 2.06679 R9 2.07065 -0.00288 0.00000 -0.00837 -0.00837 2.06228 R10 2.90007 -0.00680 0.00000 -0.02323 -0.02323 2.87684 R11 2.06769 -0.00307 0.00000 -0.00887 -0.00887 2.05882 R12 2.07388 -0.00327 0.00000 -0.00956 -0.00956 2.06433 R13 2.87848 -0.00658 0.00000 -0.02169 -0.02169 2.85678 R14 2.06934 -0.00318 0.00000 -0.00921 -0.00921 2.06013 R15 2.06538 -0.00314 0.00000 -0.00904 -0.00904 2.05634 R16 2.76881 -0.00951 0.00000 -0.02598 -0.02598 2.74283 R17 2.07094 -0.00319 0.00000 -0.00926 -0.00926 2.06169 R18 2.06590 -0.00293 0.00000 -0.00844 -0.00844 2.05746 R19 2.07261 -0.00318 0.00000 -0.00926 -0.00926 2.06335 R20 1.82672 -0.00868 0.00000 -0.01598 -0.01598 1.81074 R21 2.50210 -0.02075 0.00000 -0.03391 -0.03391 2.46819 A1 1.89483 0.00059 0.00000 0.00335 0.00335 1.89818 A2 1.88934 0.00065 0.00000 0.00434 0.00434 1.89368 A3 1.92615 -0.00047 0.00000 -0.00284 -0.00284 1.92330 A4 1.87769 0.00072 0.00000 0.00432 0.00431 1.88201 A5 1.94190 -0.00070 0.00000 -0.00450 -0.00451 1.93739 A6 1.93227 -0.00070 0.00000 -0.00415 -0.00415 1.92811 A7 1.91276 -0.00006 0.00000 -0.00176 -0.00177 1.91099 A8 1.92495 0.00030 0.00000 -0.00004 -0.00006 1.92490 A9 1.91162 -0.00012 0.00000 0.00172 0.00172 1.91334 A10 1.96307 -0.00059 0.00000 -0.00577 -0.00577 1.95729 A11 1.83635 0.00045 0.00000 0.00468 0.00469 1.84104 A12 1.91283 0.00003 0.00000 0.00152 0.00153 1.91435 A13 1.88702 0.00069 0.00000 0.00129 0.00126 1.88828 A14 1.87721 0.00056 0.00000 0.00252 0.00253 1.87974 A15 2.01263 -0.00215 0.00000 -0.01099 -0.01100 2.00163 A16 1.86534 -0.00020 0.00000 0.00383 0.00382 1.86916 A17 1.91587 0.00047 0.00000 -0.00004 -0.00006 1.91581 A18 1.90004 0.00075 0.00000 0.00446 0.00447 1.90451 A19 1.92192 0.00048 0.00000 0.00076 0.00075 1.92266 A20 1.93393 0.00028 0.00000 0.00055 0.00056 1.93450 A21 1.97714 -0.00173 0.00000 -0.00896 -0.00896 1.96818 A22 1.86677 -0.00015 0.00000 0.00340 0.00339 1.87017 A23 1.90113 0.00046 0.00000 0.00073 0.00072 1.90185 A24 1.85869 0.00074 0.00000 0.00427 0.00427 1.86295 A25 1.96219 -0.00006 0.00000 -0.00132 -0.00132 1.96087 A26 1.95615 -0.00021 0.00000 -0.00297 -0.00297 1.95318 A27 1.95411 -0.00132 0.00000 -0.00619 -0.00619 1.94792 A28 1.91981 0.00018 0.00000 0.00274 0.00273 1.92254 A29 1.79945 0.00072 0.00000 0.00438 0.00437 1.80382 A30 1.86364 0.00080 0.00000 0.00426 0.00424 1.86788 A31 1.94099 -0.00067 0.00000 -0.00418 -0.00419 1.93680 A32 1.94092 -0.00064 0.00000 -0.00416 -0.00417 1.93675 A33 1.92641 -0.00068 0.00000 -0.00389 -0.00390 1.92251 A34 1.89652 0.00064 0.00000 0.00340 0.00339 1.89991 A35 1.87687 0.00075 0.00000 0.00504 0.00504 1.88190 A36 1.87986 0.00070 0.00000 0.00445 0.00445 1.88431 A37 1.90022 -0.00186 0.00000 -0.01142 -0.01142 1.88880 A38 1.94716 -0.00358 0.00000 -0.01418 -0.01418 1.93297 D1 1.01533 0.00030 0.00000 0.00330 0.00331 1.01863 D2 -3.09755 -0.00028 0.00000 -0.00525 -0.00525 -3.10280 D3 -0.99092 -0.00013 0.00000 -0.00229 -0.00229 -0.99321 D4 -1.08929 0.00034 0.00000 0.00395 0.00396 -1.08534 D5 1.08102 -0.00024 0.00000 -0.00460 -0.00460 1.07642 D6 -3.09554 -0.00009 0.00000 -0.00164 -0.00164 -3.09718 D7 3.10677 0.00036 0.00000 0.00421 0.00421 3.11098 D8 -1.00611 -0.00023 0.00000 -0.00434 -0.00434 -1.01045 D9 1.10052 -0.00008 0.00000 -0.00138 -0.00138 1.09914 D10 1.07677 0.00010 0.00000 -0.01828 -0.01827 1.05849 D11 -0.93177 -0.00029 0.00000 -0.02468 -0.02467 -0.95644 D12 -3.05505 -0.00025 0.00000 -0.02504 -0.02503 -3.08008 D13 -1.07117 0.00017 0.00000 -0.01294 -0.01295 -1.08413 D14 -3.07971 -0.00022 0.00000 -0.01934 -0.01935 -3.09906 D15 1.08019 -0.00018 0.00000 -0.01970 -0.01971 1.06049 D16 3.13064 0.00018 0.00000 -0.01458 -0.01458 3.11606 D17 1.12211 -0.00021 0.00000 -0.02098 -0.02098 1.10113 D18 -1.00118 -0.00018 0.00000 -0.02134 -0.02133 -1.02251 D19 -1.10891 0.00005 0.00000 -0.00077 -0.00077 -1.10968 D20 3.05807 0.00013 0.00000 0.00064 0.00064 3.05871 D21 0.97273 0.00011 0.00000 0.00031 0.00030 0.97303 D22 1.03218 -0.00023 0.00000 -0.00714 -0.00713 1.02505 D23 -1.08402 -0.00015 0.00000 -0.00573 -0.00573 -1.08974 D24 3.11382 -0.00017 0.00000 -0.00606 -0.00606 3.10776 D25 3.06837 -0.00001 0.00000 -0.00385 -0.00385 3.06452 D26 0.95217 0.00007 0.00000 -0.00244 -0.00244 0.94973 D27 -1.13318 0.00005 0.00000 -0.00278 -0.00278 -1.13595 D28 -1.03128 -0.00010 0.00000 -0.00232 -0.00231 -1.03359 D29 -3.08592 -0.00021 0.00000 -0.00365 -0.00365 -3.08957 D30 1.08270 0.00022 0.00000 -0.00033 -0.00033 1.08237 D31 0.99189 0.00018 0.00000 -0.00252 -0.00253 0.98937 D32 -1.06988 -0.00011 0.00000 -0.00754 -0.00754 -1.07742 D33 3.12563 -0.00009 0.00000 -0.00731 -0.00732 3.11831 D34 3.12791 -0.00010 0.00000 -0.00882 -0.00882 3.11909 D35 1.06613 -0.00039 0.00000 -0.01384 -0.01384 1.05230 D36 -1.02154 -0.00036 0.00000 -0.01362 -0.01361 -1.03516 D37 -1.11904 0.00035 0.00000 -0.00167 -0.00167 -1.12071 D38 3.10237 0.00006 0.00000 -0.00669 -0.00668 3.09569 D39 1.01470 0.00008 0.00000 -0.00647 -0.00646 1.00824 D40 0.91316 0.00002 0.00000 0.00372 0.00372 0.91688 D41 3.08636 0.00005 0.00000 0.00403 0.00402 3.09038 D42 -1.10303 0.00001 0.00000 0.00309 0.00309 -1.09995 D43 3.05843 -0.00021 0.00000 -0.00091 -0.00091 3.05752 D44 -1.05156 -0.00018 0.00000 -0.00061 -0.00061 -1.05217 D45 1.04223 -0.00022 0.00000 -0.00155 -0.00154 1.04069 D46 -1.21707 0.00023 0.00000 0.00561 0.00562 -1.21145 D47 0.95613 0.00026 0.00000 0.00592 0.00592 0.96204 D48 3.04992 0.00022 0.00000 0.00498 0.00498 3.05490 D49 -1.33623 0.00033 0.00000 0.02362 0.02362 -1.31261 D50 2.83379 0.00064 0.00000 0.02571 0.02573 2.85951 D51 0.81085 -0.00021 0.00000 0.01896 0.01894 0.82979 Item Value Threshold Converged? Maximum Force 0.020754 0.000450 NO RMS Force 0.003121 0.000300 NO Maximum Displacement 0.156305 0.001800 NO RMS Displacement 0.030852 0.001200 NO Predicted change in Energy=-1.363833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.045071 -1.886902 -1.173645 2 6 0 -2.509940 -0.921988 -0.974360 3 1 0 -2.636021 -0.391557 -1.919163 4 1 0 -3.502611 -1.095901 -0.553403 5 6 0 -1.653480 -0.115337 -0.004881 6 6 0 -0.257844 0.077342 -0.596403 7 1 0 -0.358696 0.624196 -1.538185 8 1 0 0.138684 -0.909879 -0.839555 9 6 0 0.725014 0.798818 0.315213 10 1 0 0.813078 0.271615 1.264564 11 1 0 0.377055 1.809798 0.539198 12 6 0 2.099301 0.937469 -0.299185 13 1 0 2.065900 1.384060 -1.293128 14 1 0 2.775795 1.499324 0.341739 15 6 0 -2.329362 1.213266 0.318426 16 1 0 -2.418424 1.833545 -0.574658 17 1 0 -1.768821 1.761960 1.073494 18 1 0 -3.335141 1.039123 0.706081 19 8 0 -1.458156 -0.861791 1.198832 20 1 0 -2.317788 -1.046039 1.579937 21 8 0 2.712979 -0.356778 -0.533715 22 8 0 3.135067 -0.878655 0.586737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089439 0.000000 3 H 1.772308 1.090828 0.000000 4 H 1.770538 1.092175 1.764193 0.000000 5 C 2.158193 1.524500 2.169368 2.163716 0.000000 6 C 2.717654 2.492679 2.761392 3.450631 1.528013 7 H 3.046697 2.708586 2.522521 3.716548 2.138784 8 H 2.415570 2.652080 3.022119 3.657255 2.130688 9 C 4.135597 3.884469 4.207849 4.713520 2.568146 10 H 4.332790 4.180899 4.740485 4.878552 2.800917 11 H 4.739843 4.253029 4.468572 4.968769 2.850481 12 C 5.090930 5.015830 5.178216 5.964951 3.908758 13 H 5.254860 5.133983 5.064860 6.140498 4.212073 14 H 6.083063 5.961028 6.162375 6.852361 4.727129 15 C 3.452266 2.502642 2.770614 2.732920 1.525296 16 H 3.786807 2.785875 2.608854 3.123710 2.169775 17 H 4.294199 3.456377 3.787568 3.717552 2.168050 18 H 3.709350 2.711236 3.070427 2.484487 2.160145 19 O 2.650277 2.415086 3.366063 2.702764 1.429781 20 H 2.891996 2.564517 3.573978 2.440785 1.954268 21 O 5.038832 5.271861 5.525621 6.259413 4.404989 22 O 5.563213 5.857048 6.310489 6.738389 4.884962 6 7 8 9 10 6 C 0.000000 7 H 1.093698 0.000000 8 H 1.091312 1.757514 0.000000 9 C 1.522361 2.154067 2.144042 0.000000 10 H 2.155879 3.058230 2.505604 1.089479 0.000000 11 H 2.166585 2.502499 3.058500 1.092395 1.755643 12 C 2.526716 2.770381 2.747492 1.511745 2.131441 13 H 2.755490 2.552668 3.030189 2.174223 3.057594 14 H 3.479240 3.758323 3.762189 2.167282 2.492214 15 C 2.533460 2.770836 3.455418 3.082368 3.414208 16 H 2.784390 2.575537 3.759700 3.426913 4.032985 17 H 2.812391 3.178652 3.799613 2.778821 2.987280 18 H 3.477247 3.750750 4.272594 4.085999 4.255431 19 O 2.354907 3.302762 2.589833 2.881777 2.539180 20 H 3.200283 4.043565 3.450614 3.776463 3.411451 21 O 3.003029 3.377345 2.650746 2.451140 2.690410 22 O 3.718279 4.356631 3.318674 2.948897 2.678470 11 12 13 14 15 11 H 0.000000 12 C 2.104751 0.000000 13 H 2.528017 1.090175 0.000000 14 H 2.426796 1.088167 1.786064 0.000000 15 C 2.780159 4.480019 4.684507 5.113218 0.000000 16 H 3.009309 4.613966 4.563704 5.285016 1.090998 17 H 2.211910 4.186455 4.522034 4.610637 1.088761 18 H 3.795022 5.527573 5.769495 6.139061 1.091877 19 O 3.307644 4.258743 4.865458 4.922988 2.416605 20 H 4.062158 5.193851 5.777249 5.827229 2.587664 21 O 3.361806 1.451441 2.006474 2.053163 5.349429 22 O 3.851840 2.270677 3.129998 2.417412 5.857313 16 17 18 19 20 16 H 0.000000 17 H 1.772996 0.000000 18 H 1.764021 1.763759 0.000000 19 O 3.366336 2.645051 2.716496 0.000000 20 H 3.597834 2.905634 2.479220 0.958205 0.000000 21 O 5.579471 5.211402 6.329724 4.544791 5.500112 22 O 6.288571 5.590876 6.749497 4.633858 5.545097 21 22 21 O 0.000000 22 O 1.306111 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.047595 -1.858384 -1.202539 2 6 0 -2.507649 -0.894963 -0.985637 3 1 0 -2.633846 -0.347994 -1.920947 4 1 0 -3.499977 -1.071640 -0.565023 5 6 0 -1.645078 -0.108686 -0.004902 6 6 0 -0.250154 0.087882 -0.596821 7 1 0 -0.351040 0.651109 -1.528901 8 1 0 0.141347 -0.896796 -0.857780 9 6 0 0.738284 0.789424 0.324272 10 1 0 0.826491 0.245773 1.264287 11 1 0 0.395408 1.797970 0.566338 12 6 0 2.111561 0.932456 -0.291381 13 1 0 2.077542 1.396025 -1.277499 14 1 0 2.792220 1.480351 0.357173 15 6 0 -2.314201 1.217187 0.342752 16 1 0 -2.402844 1.852947 -0.539420 17 1 0 -1.749253 1.750493 1.105522 18 1 0 -3.319726 1.040903 0.730101 19 8 0 -1.449921 -0.876352 1.185424 20 1 0 -2.309363 -1.063270 1.565657 21 8 0 2.718866 -0.360303 -0.549520 22 8 0 3.141563 -0.903006 0.560762 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0878298 0.7517930 0.7227486 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.7327584718 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.7183333204 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007965 -0.000113 0.001892 Ang= -0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.045323427 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0059 = 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 -0.000100655 -0.000050996 -0.000100687 2 6 -0.000563401 -0.000193924 -0.000445344 3 1 -0.000121716 -0.000153727 0.000007374 4 1 -0.000135751 -0.000190515 -0.000183710 5 6 0.000956755 -0.001387666 0.001400956 6 6 -0.000051113 0.000602048 -0.000256472 7 1 0.000148654 -0.000148737 -0.000112048 8 1 0.000043989 0.000028602 -0.000135522 9 6 0.000152658 0.000690533 -0.000234430 10 1 0.000014542 0.000154247 0.000140133 11 1 0.000091979 -0.000230968 -0.000053797 12 6 0.001122204 -0.001948390 -0.001669619 13 1 -0.000432300 0.000775282 0.000106181 14 1 0.000304959 0.000304482 -0.000246884 15 6 -0.000463798 0.000747004 0.000044920 16 1 -0.000061707 0.000128006 0.000137613 17 1 -0.000414383 0.000019185 0.000000804 18 1 -0.000071777 0.000225751 0.000008612 19 8 -0.001333288 0.000420418 -0.000901073 20 1 0.000456529 -0.000316903 0.000587220 21 8 0.001143307 0.000609878 0.005748133 22 8 -0.000685687 -0.000083611 -0.003842357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005748133 RMS 0.001029796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330367 RMS 0.000693033 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.36D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.4977D-01 Trust test= 9.48D-01 RLast= 1.17D-01 DXMaxT set to 3.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00268 0.00282 0.00307 0.00459 Eigenvalues --- 0.00827 0.01133 0.03302 0.03556 0.04319 Eigenvalues --- 0.04756 0.04843 0.04933 0.05391 0.05442 Eigenvalues --- 0.05515 0.05582 0.05584 0.05844 0.06492 Eigenvalues --- 0.08360 0.08600 0.11720 0.12198 0.12401 Eigenvalues --- 0.13816 0.15958 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16229 0.16531 Eigenvalues --- 0.21926 0.22044 0.22241 0.24770 0.28481 Eigenvalues --- 0.28774 0.28929 0.29766 0.32073 0.33875 Eigenvalues --- 0.33945 0.34026 0.34076 0.34146 0.34161 Eigenvalues --- 0.34188 0.34288 0.34334 0.34413 0.34435 Eigenvalues --- 0.35407 0.36595 0.39112 0.53340 0.56653 RFO step: Lambda=-2.16499932D-04 EMin= 2.31324010D-03 Quartic linear search produced a step of -0.04901. Iteration 1 RMS(Cart)= 0.01930439 RMS(Int)= 0.00014254 Iteration 2 RMS(Cart)= 0.00023409 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 0.00002 0.00044 -0.00108 -0.00064 2.05810 R2 2.06137 -0.00007 0.00045 -0.00134 -0.00089 2.06047 R3 2.06391 0.00008 0.00045 -0.00092 -0.00048 2.06343 R4 2.88089 0.00129 0.00112 0.00136 0.00248 2.88336 R5 2.88753 0.00200 0.00127 0.00343 0.00470 2.89222 R6 2.88239 0.00146 0.00114 0.00189 0.00303 2.88542 R7 2.70189 -0.00044 0.00115 -0.00403 -0.00288 2.69902 R8 2.06679 0.00001 0.00044 -0.00111 -0.00067 2.06612 R9 2.06228 0.00002 0.00041 -0.00100 -0.00059 2.06169 R10 2.87684 0.00120 0.00114 0.00099 0.00213 2.87897 R11 2.05882 0.00005 0.00043 -0.00099 -0.00055 2.05826 R12 2.06433 -0.00025 0.00047 -0.00192 -0.00145 2.06288 R13 2.85678 0.00125 0.00106 0.00121 0.00227 2.85905 R14 2.06013 0.00023 0.00045 -0.00051 -0.00006 2.06007 R15 2.05634 0.00020 0.00044 -0.00059 -0.00015 2.05619 R16 2.74283 -0.00058 0.00127 -0.00481 -0.00354 2.73929 R17 2.06169 -0.00004 0.00045 -0.00127 -0.00082 2.06087 R18 2.05746 -0.00020 0.00041 -0.00163 -0.00121 2.05625 R19 2.06335 0.00003 0.00045 -0.00108 -0.00062 2.06272 R20 1.81074 -0.00012 0.00078 -0.00221 -0.00143 1.80931 R21 2.46819 -0.00349 0.00166 -0.00970 -0.00804 2.46015 A1 1.89818 -0.00016 -0.00016 -0.00069 -0.00085 1.89733 A2 1.89368 -0.00023 -0.00021 -0.00084 -0.00105 1.89262 A3 1.92330 0.00010 0.00014 0.00016 0.00029 1.92360 A4 1.88201 -0.00024 -0.00021 -0.00068 -0.00090 1.88111 A5 1.93739 0.00017 0.00022 0.00042 0.00064 1.93803 A6 1.92811 0.00034 0.00020 0.00156 0.00177 1.92988 A7 1.91099 -0.00013 0.00009 -0.00144 -0.00135 1.90964 A8 1.92490 -0.00023 0.00000 -0.00292 -0.00291 1.92198 A9 1.91334 -0.00001 -0.00008 -0.00111 -0.00120 1.91215 A10 1.95729 0.00030 0.00028 0.00184 0.00212 1.95941 A11 1.84104 0.00010 -0.00023 0.00324 0.00301 1.84405 A12 1.91435 -0.00002 -0.00007 0.00059 0.00051 1.91486 A13 1.88828 -0.00033 -0.00006 0.00142 0.00134 1.88962 A14 1.87974 -0.00058 -0.00012 -0.00310 -0.00322 1.87652 A15 2.00163 0.00167 0.00054 0.00692 0.00745 2.00909 A16 1.86916 0.00015 -0.00019 -0.00277 -0.00296 1.86620 A17 1.91581 -0.00050 0.00000 -0.00054 -0.00056 1.91525 A18 1.90451 -0.00048 -0.00022 -0.00256 -0.00278 1.90173 A19 1.92266 -0.00009 -0.00004 0.00036 0.00032 1.92299 A20 1.93450 -0.00024 -0.00003 -0.00088 -0.00091 1.93359 A21 1.96818 0.00072 0.00044 0.00249 0.00293 1.97111 A22 1.87017 0.00006 -0.00017 -0.00104 -0.00120 1.86896 A23 1.90185 -0.00033 -0.00004 -0.00154 -0.00158 1.90027 A24 1.86295 -0.00015 -0.00021 0.00042 0.00021 1.86316 A25 1.96087 -0.00071 0.00006 -0.00501 -0.00496 1.95591 A26 1.95318 0.00020 0.00015 0.00015 0.00029 1.95347 A27 1.94792 0.00065 0.00030 0.00339 0.00369 1.95162 A28 1.92254 -0.00011 -0.00013 -0.00390 -0.00405 1.91849 A29 1.80382 0.00042 -0.00021 0.00658 0.00638 1.81019 A30 1.86788 -0.00041 -0.00021 -0.00061 -0.00082 1.86706 A31 1.93680 0.00018 0.00021 0.00075 0.00095 1.93775 A32 1.93675 0.00033 0.00020 0.00151 0.00171 1.93846 A33 1.92251 0.00020 0.00019 0.00038 0.00057 1.92308 A34 1.89991 -0.00020 -0.00017 -0.00019 -0.00036 1.89956 A35 1.88190 -0.00022 -0.00025 -0.00082 -0.00107 1.88083 A36 1.88431 -0.00032 -0.00022 -0.00176 -0.00198 1.88233 A37 1.88880 0.00145 0.00056 0.00712 0.00768 1.89648 A38 1.93297 0.00433 0.00070 0.01465 0.01535 1.94832 D1 1.01863 -0.00005 -0.00016 -0.00499 -0.00515 1.01348 D2 -3.10280 0.00008 0.00026 -0.00562 -0.00536 -3.10816 D3 -0.99321 -0.00010 0.00011 -0.00745 -0.00734 -1.00055 D4 -1.08534 -0.00003 -0.00019 -0.00450 -0.00470 -1.09004 D5 1.07642 0.00010 0.00023 -0.00513 -0.00490 1.07151 D6 -3.09718 -0.00008 0.00008 -0.00696 -0.00688 -3.10406 D7 3.11098 -0.00005 -0.00021 -0.00494 -0.00515 3.10583 D8 -1.01045 0.00007 0.00021 -0.00557 -0.00535 -1.01580 D9 1.09914 -0.00010 0.00007 -0.00740 -0.00733 1.09181 D10 1.05849 -0.00024 0.00090 -0.01175 -0.01086 1.04764 D11 -0.95644 0.00006 0.00121 -0.00763 -0.00642 -0.96286 D12 -3.08008 0.00000 0.00123 -0.00661 -0.00537 -3.08546 D13 -1.08413 -0.00005 0.00063 -0.00825 -0.00762 -1.09175 D14 -3.09906 0.00024 0.00095 -0.00413 -0.00318 -3.10224 D15 1.06049 0.00019 0.00097 -0.00311 -0.00214 1.05835 D16 3.11606 -0.00025 0.00071 -0.01200 -0.01129 3.10477 D17 1.10113 0.00004 0.00103 -0.00788 -0.00685 1.09428 D18 -1.02251 -0.00001 0.00105 -0.00686 -0.00581 -1.02832 D19 -1.10968 -0.00004 0.00004 -0.01893 -0.01889 -1.12857 D20 3.05871 -0.00012 -0.00003 -0.02022 -0.02025 3.03846 D21 0.97303 -0.00006 -0.00001 -0.01924 -0.01925 0.95378 D22 1.02505 -0.00016 0.00035 -0.02158 -0.02124 1.00381 D23 -1.08974 -0.00024 0.00028 -0.02288 -0.02260 -1.11234 D24 3.10776 -0.00018 0.00030 -0.02189 -0.02159 3.08617 D25 3.06452 0.00014 0.00019 -0.01607 -0.01588 3.04863 D26 0.94973 0.00005 0.00012 -0.01737 -0.01725 0.93248 D27 -1.13595 0.00011 0.00014 -0.01638 -0.01624 -1.15220 D28 -1.03359 0.00004 0.00011 -0.00191 -0.00180 -1.03539 D29 -3.08957 0.00013 0.00018 -0.00145 -0.00127 -3.09084 D30 1.08237 -0.00027 0.00002 -0.00585 -0.00583 1.07654 D31 0.98937 -0.00024 0.00012 -0.02832 -0.02820 0.96117 D32 -1.07742 -0.00011 0.00037 -0.02671 -0.02635 -1.10377 D33 3.11831 -0.00023 0.00036 -0.02832 -0.02796 3.09035 D34 3.11909 0.00012 0.00043 -0.02195 -0.02152 3.09757 D35 1.05230 0.00026 0.00068 -0.02034 -0.01967 1.03263 D36 -1.03516 0.00013 0.00067 -0.02195 -0.02128 -1.05644 D37 -1.12071 -0.00027 0.00008 -0.02710 -0.02701 -1.14772 D38 3.09569 -0.00013 0.00033 -0.02549 -0.02516 3.07053 D39 1.00824 -0.00026 0.00032 -0.02710 -0.02678 0.98146 D40 0.91688 0.00030 -0.00018 0.00429 0.00410 0.92098 D41 3.09038 -0.00024 -0.00020 -0.00464 -0.00483 3.08555 D42 -1.09995 -0.00019 -0.00015 -0.00297 -0.00312 -1.10307 D43 3.05752 0.00044 0.00004 0.00532 0.00536 3.06288 D44 -1.05217 -0.00010 0.00003 -0.00360 -0.00357 -1.05574 D45 1.04069 -0.00005 0.00008 -0.00194 -0.00186 1.03883 D46 -1.21145 0.00027 -0.00028 0.00356 0.00328 -1.20817 D47 0.96204 -0.00028 -0.00029 -0.00536 -0.00565 0.95640 D48 3.05490 -0.00022 -0.00024 -0.00370 -0.00394 3.05096 D49 -1.31261 -0.00009 -0.00116 0.01684 0.01570 -1.29691 D50 2.85951 0.00017 -0.00126 0.01709 0.01582 2.87534 D51 0.82979 0.00028 -0.00093 0.01872 0.01779 0.84759 Item Value Threshold Converged? Maximum Force 0.004330 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.064613 0.001800 NO RMS Displacement 0.019273 0.001200 NO Predicted change in Energy=-1.112795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.036847 -1.878918 -1.187534 2 6 0 -2.508898 -0.920498 -0.976018 3 1 0 -2.644901 -0.382866 -1.914809 4 1 0 -3.497902 -1.108473 -0.553133 5 6 0 -1.653680 -0.115057 -0.002385 6 6 0 -0.259109 0.089089 -0.598979 7 1 0 -0.365917 0.631654 -1.542172 8 1 0 0.141163 -0.896096 -0.842845 9 6 0 0.730118 0.815822 0.303406 10 1 0 0.808439 0.305806 1.262613 11 1 0 0.392463 1.833559 0.507972 12 6 0 2.110640 0.928467 -0.305264 13 1 0 2.083231 1.361842 -1.305187 14 1 0 2.788306 1.498195 0.327285 15 6 0 -2.340258 1.207761 0.329560 16 1 0 -2.418779 1.840638 -0.555108 17 1 0 -1.795592 1.748317 1.101012 18 1 0 -3.350962 1.025164 0.699169 19 8 0 -1.454322 -0.868094 1.194741 20 1 0 -2.308779 -1.060335 1.581590 21 8 0 2.716578 -0.372231 -0.510876 22 8 0 3.116526 -0.898056 0.610899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089100 0.000000 3 H 1.771110 1.090355 0.000000 4 H 1.769387 1.091922 1.763031 0.000000 5 C 2.159306 1.525809 2.170624 2.165953 0.000000 6 C 2.716579 2.494589 2.765167 3.453409 1.530499 7 H 3.036568 2.705933 2.522276 3.716930 2.141694 8 H 2.414224 2.653517 3.028970 3.656751 2.130224 9 C 4.140123 3.891395 4.212847 4.723634 2.577312 10 H 4.344179 4.185691 4.742977 4.882795 2.799888 11 H 4.749608 4.266726 4.473029 4.991637 2.871284 12 C 5.085416 5.020828 5.188969 5.972127 3.918007 13 H 5.243225 5.138586 5.076502 6.149559 4.224100 14 H 6.081256 5.967331 6.171314 6.861943 4.737352 15 C 3.452711 2.502490 2.767687 2.735731 1.526899 16 H 3.792220 2.794487 2.616083 3.140345 2.171548 17 H 4.295635 3.456217 3.789254 3.714203 2.170204 18 H 3.704084 2.702022 3.051877 2.478358 2.161723 19 O 2.652609 2.413932 3.364851 2.699826 1.428257 20 H 2.900357 2.569233 3.577255 2.444048 1.957469 21 O 5.032198 5.274708 5.542255 6.258082 4.407250 22 O 5.545603 5.845015 6.311788 6.719368 4.872789 6 7 8 9 10 6 C 0.000000 7 H 1.093342 0.000000 8 H 1.090999 1.755052 0.000000 9 C 1.523486 2.154384 2.142760 0.000000 10 H 2.156884 3.058121 2.514514 1.089187 0.000000 11 H 2.166348 2.494556 3.055958 1.091627 1.754009 12 C 2.531113 2.784129 2.738040 1.512947 2.131120 13 H 2.757750 2.566644 3.013913 2.171778 3.055143 14 H 3.482856 3.767610 3.756222 2.168488 2.493292 15 C 2.538659 2.780881 3.458062 3.095402 3.405643 16 H 2.781010 2.578794 3.758431 3.420943 4.009333 17 H 2.829096 3.205828 3.810842 2.808013 2.981263 18 H 3.481519 3.753525 4.273638 4.105565 4.258586 19 O 2.358424 3.305233 2.588071 2.898591 2.550046 20 H 3.205808 4.049127 3.450663 3.793233 3.418353 21 O 3.012522 3.401930 2.649038 2.453680 2.691838 22 O 3.719298 4.370714 3.311520 2.954128 2.683521 11 12 13 14 15 11 H 0.000000 12 C 2.105392 0.000000 13 H 2.523640 1.090142 0.000000 14 H 2.425939 1.088090 1.783448 0.000000 15 C 2.809132 4.504609 4.718410 5.136782 0.000000 16 H 3.005540 4.627106 4.589113 5.292412 1.090566 17 H 2.268601 4.231833 4.580876 4.655463 1.088119 18 H 3.834487 5.554037 5.801830 6.168684 1.091546 19 O 3.343830 4.264575 4.872015 4.934744 2.417146 20 H 4.101706 5.200655 5.787069 5.839490 2.590913 21 O 3.362301 1.449569 2.009742 2.050890 5.364168 22 O 3.859124 2.277575 3.137869 2.435197 5.855776 16 17 18 19 20 16 H 0.000000 17 H 1.771897 0.000000 18 H 1.762717 1.761705 0.000000 19 O 3.365914 2.640238 2.725300 0.000000 20 H 3.604611 2.895314 2.492814 0.957447 0.000000 21 O 5.592015 5.239712 6.342866 4.533367 5.486904 22 O 6.284872 5.601108 6.747960 4.608083 5.513848 21 22 21 O 0.000000 22 O 1.301857 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.036970 -1.828093 -1.251138 2 6 0 -2.505888 -0.877009 -1.002755 3 1 0 -2.645096 -0.305398 -1.920773 4 1 0 -3.493312 -1.078167 -0.582253 5 6 0 -1.644319 -0.109174 -0.004645 6 6 0 -0.252112 0.113612 -0.600088 7 1 0 -0.362136 0.690251 -1.522465 8 1 0 0.144816 -0.862900 -0.881428 9 6 0 0.742955 0.805098 0.323328 10 1 0 0.824639 0.260463 1.263025 11 1 0 0.408530 1.815437 0.566276 12 6 0 2.120852 0.936910 -0.287434 13 1 0 2.089717 1.406327 -1.270841 14 1 0 2.802747 1.481924 0.362120 15 6 0 -2.326385 1.202139 0.378323 16 1 0 -2.407646 1.866851 -0.482427 17 1 0 -1.776902 1.713236 1.166265 18 1 0 -3.335747 1.008334 0.745885 19 8 0 -1.441024 -0.905549 1.163421 20 1 0 -2.294082 -1.109940 1.547115 21 8 0 2.722921 -0.356716 -0.542968 22 8 0 3.126957 -0.923707 0.557080 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0714133 0.7520661 0.7219210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4089112689 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.3944896812 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009129 0.000110 -0.000155 Ang= -1.05 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) = -462.045424633 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0059 = 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 0.000066157 -0.000267252 -0.000104986 2 6 -0.000012164 -0.000023164 -0.000400123 3 1 -0.000100714 0.000076995 -0.000263102 4 1 -0.000154459 -0.000051605 0.000105529 5 6 0.000146392 -0.000489430 0.000768030 6 6 0.000053368 -0.000047660 0.000082365 7 1 -0.000130481 0.000098564 -0.000159308 8 1 0.000055330 -0.000341030 -0.000118758 9 6 -0.000418601 0.000140722 0.000284913 10 1 -0.000078004 -0.000166174 0.000342707 11 1 -0.000196346 0.000359424 0.000084980 12 6 0.000336542 -0.000953848 0.000049842 13 1 0.000158501 -0.000116442 -0.000216181 14 1 0.000159510 0.000454108 0.000229721 15 6 -0.000003677 0.000245962 -0.000148156 16 1 -0.000042207 0.000195506 -0.000159111 17 1 0.000380839 0.000186105 0.000215496 18 1 -0.000255412 -0.000003333 0.000093964 19 8 0.000625713 0.000265326 -0.000537285 20 1 -0.000411663 -0.000082298 0.000298556 21 8 0.000124902 0.000112417 -0.000140424 22 8 -0.000303524 0.000407107 -0.000308669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953848 RMS 0.000282887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711837 RMS 0.000224879 Search for a local minimum. Step number 3 out of a maximum of 120 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 DE= -1.01D-04 DEPred=-1.11D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.8824D-01 3.2156D-01 Trust test= 9.09D-01 RLast= 1.07D-01 DXMaxT set to 3.50D-01 ITU= 1 1 0 Eigenvalues --- 0.00218 0.00278 0.00281 0.00310 0.00459 Eigenvalues --- 0.00803 0.01130 0.03297 0.03541 0.04303 Eigenvalues --- 0.04767 0.04831 0.04919 0.05327 0.05438 Eigenvalues --- 0.05508 0.05571 0.05577 0.06145 0.06500 Eigenvalues --- 0.08395 0.08688 0.11745 0.12215 0.12446 Eigenvalues --- 0.14059 0.15735 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16273 0.16533 Eigenvalues --- 0.21909 0.21951 0.22563 0.26570 0.28750 Eigenvalues --- 0.28815 0.29143 0.30178 0.31327 0.33874 Eigenvalues --- 0.33982 0.34028 0.34070 0.34148 0.34162 Eigenvalues --- 0.34206 0.34292 0.34338 0.34415 0.34435 Eigenvalues --- 0.35617 0.37185 0.39155 0.53255 0.54785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.13324117D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92186 0.07814 Iteration 1 RMS(Cart)= 0.01530395 RMS(Int)= 0.00007971 Iteration 2 RMS(Cart)= 0.00010576 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 0.00028 0.00005 0.00057 0.00062 2.05872 R2 2.06047 0.00028 0.00007 0.00050 0.00056 2.06104 R3 2.06343 0.00019 0.00004 0.00037 0.00040 2.06384 R4 2.88336 0.00067 -0.00019 0.00267 0.00247 2.88584 R5 2.89222 -0.00027 -0.00037 0.00017 -0.00020 2.89202 R6 2.88542 0.00051 -0.00024 0.00227 0.00203 2.88745 R7 2.69902 -0.00027 0.00022 -0.00139 -0.00117 2.69785 R8 2.06612 0.00020 0.00005 0.00035 0.00040 2.06652 R9 2.06169 0.00035 0.00005 0.00078 0.00083 2.06251 R10 2.87897 0.00016 -0.00017 0.00095 0.00079 2.87976 R11 2.05826 0.00037 0.00004 0.00083 0.00088 2.05914 R12 2.06288 0.00041 0.00011 0.00073 0.00084 2.06371 R13 2.85905 0.00058 -0.00018 0.00225 0.00208 2.86113 R14 2.06007 0.00015 0.00000 0.00035 0.00036 2.06043 R15 2.05619 0.00047 0.00001 0.00118 0.00119 2.05739 R16 2.73929 -0.00048 0.00028 -0.00214 -0.00187 2.73742 R17 2.06087 0.00025 0.00006 0.00043 0.00049 2.06136 R18 2.05625 0.00044 0.00009 0.00084 0.00093 2.05718 R19 2.06272 0.00027 0.00005 0.00054 0.00059 2.06331 R20 1.80931 0.00050 0.00011 0.00045 0.00057 1.80988 R21 2.46015 -0.00052 0.00063 -0.00285 -0.00222 2.45793 A1 1.89733 -0.00009 0.00007 -0.00042 -0.00035 1.89698 A2 1.89262 -0.00004 0.00008 -0.00066 -0.00058 1.89204 A3 1.92360 0.00010 -0.00002 0.00064 0.00062 1.92421 A4 1.88111 -0.00003 0.00007 -0.00042 -0.00035 1.88076 A5 1.93803 0.00013 -0.00005 0.00097 0.00092 1.93895 A6 1.92988 -0.00008 -0.00014 -0.00018 -0.00031 1.92957 A7 1.90964 0.00011 0.00011 0.00003 0.00013 1.90977 A8 1.92198 0.00016 0.00023 0.00112 0.00134 1.92333 A9 1.91215 0.00005 0.00009 0.00185 0.00194 1.91409 A10 1.95941 -0.00033 -0.00017 -0.00275 -0.00292 1.95649 A11 1.84405 -0.00009 -0.00024 -0.00109 -0.00133 1.84272 A12 1.91486 0.00009 -0.00004 0.00087 0.00082 1.91569 A13 1.88962 0.00014 -0.00011 -0.00066 -0.00077 1.88885 A14 1.87652 0.00018 0.00025 0.00045 0.00071 1.87723 A15 2.00909 -0.00071 -0.00058 -0.00153 -0.00211 2.00697 A16 1.86620 -0.00010 0.00023 -0.00003 0.00021 1.86641 A17 1.91525 0.00020 0.00004 -0.00024 -0.00019 1.91506 A18 1.90173 0.00033 0.00022 0.00209 0.00231 1.90404 A19 1.92299 -0.00001 -0.00003 0.00010 0.00008 1.92307 A20 1.93359 -0.00004 0.00007 -0.00107 -0.00100 1.93259 A21 1.97111 -0.00007 -0.00023 0.00044 0.00021 1.97132 A22 1.86896 -0.00002 0.00009 -0.00054 -0.00045 1.86851 A23 1.90027 0.00009 0.00012 0.00074 0.00086 1.90113 A24 1.86316 0.00006 -0.00002 0.00030 0.00029 1.86345 A25 1.95591 0.00015 0.00039 -0.00058 -0.00019 1.95572 A26 1.95347 -0.00022 -0.00002 -0.00070 -0.00073 1.95274 A27 1.95162 0.00031 -0.00029 0.00234 0.00205 1.95366 A28 1.91849 -0.00001 0.00032 -0.00167 -0.00135 1.91714 A29 1.81019 -0.00034 -0.00050 -0.00101 -0.00151 1.80869 A30 1.86706 0.00010 0.00006 0.00169 0.00175 1.86881 A31 1.93775 0.00011 -0.00007 0.00075 0.00067 1.93843 A32 1.93846 -0.00022 -0.00013 -0.00110 -0.00123 1.93723 A33 1.92308 0.00010 -0.00004 0.00101 0.00096 1.92404 A34 1.89956 -0.00001 0.00003 -0.00069 -0.00066 1.89890 A35 1.88083 -0.00006 0.00008 -0.00019 -0.00010 1.88073 A36 1.88233 0.00008 0.00015 0.00021 0.00037 1.88270 A37 1.89648 0.00014 -0.00060 0.00264 0.00204 1.89852 A38 1.94832 -0.00067 -0.00120 0.00120 0.00000 1.94832 D1 1.01348 0.00008 0.00040 -0.00434 -0.00393 1.00955 D2 -3.10816 -0.00015 0.00042 -0.00703 -0.00661 -3.11477 D3 -1.00055 0.00010 0.00057 -0.00407 -0.00350 -1.00404 D4 -1.09004 0.00004 0.00037 -0.00487 -0.00450 -1.09454 D5 1.07151 -0.00019 0.00038 -0.00757 -0.00719 1.06433 D6 -3.10406 0.00006 0.00054 -0.00461 -0.00407 -3.10813 D7 3.10583 0.00005 0.00040 -0.00486 -0.00446 3.10137 D8 -1.01580 -0.00018 0.00042 -0.00756 -0.00714 -1.02294 D9 1.09181 0.00007 0.00057 -0.00460 -0.00402 1.08778 D10 1.04764 0.00001 0.00085 -0.02084 -0.02000 1.02764 D11 -0.96286 -0.00003 0.00050 -0.02071 -0.02021 -0.98307 D12 -3.08546 -0.00012 0.00042 -0.02274 -0.02232 -3.10777 D13 -1.09175 -0.00005 0.00060 -0.02042 -0.01982 -1.11157 D14 -3.10224 -0.00010 0.00025 -0.02029 -0.02004 -3.12228 D15 1.05835 -0.00018 0.00017 -0.02231 -0.02214 1.03620 D16 3.10477 0.00007 0.00088 -0.01926 -0.01838 3.08639 D17 1.09428 0.00003 0.00054 -0.01913 -0.01859 1.07568 D18 -1.02832 -0.00006 0.00045 -0.02115 -0.02070 -1.04902 D19 -1.12857 0.00004 0.00148 0.00560 0.00707 -1.12150 D20 3.03846 0.00013 0.00158 0.00671 0.00829 3.04676 D21 0.95378 0.00010 0.00150 0.00649 0.00800 0.96178 D22 1.00381 0.00007 0.00166 0.00453 0.00619 1.01000 D23 -1.11234 0.00016 0.00177 0.00565 0.00741 -1.10493 D24 3.08617 0.00013 0.00169 0.00543 0.00712 3.09328 D25 3.04863 -0.00018 0.00124 0.00204 0.00328 3.05192 D26 0.93248 -0.00009 0.00135 0.00316 0.00451 0.93699 D27 -1.15220 -0.00012 0.00127 0.00294 0.00421 -1.14799 D28 -1.03539 -0.00010 0.00014 -0.00477 -0.00463 -1.04002 D29 -3.09084 -0.00020 0.00010 -0.00513 -0.00503 -3.09587 D30 1.07654 0.00019 0.00046 -0.00167 -0.00122 1.07532 D31 0.96117 0.00001 0.00220 -0.00582 -0.00361 0.95756 D32 -1.10377 0.00007 0.00206 -0.00455 -0.00249 -1.10625 D33 3.09035 0.00008 0.00218 -0.00448 -0.00230 3.08805 D34 3.09757 -0.00016 0.00168 -0.00798 -0.00630 3.09127 D35 1.03263 -0.00010 0.00154 -0.00671 -0.00517 1.02746 D36 -1.05644 -0.00009 0.00166 -0.00664 -0.00498 -1.06142 D37 -1.14772 0.00002 0.00211 -0.00694 -0.00483 -1.15255 D38 3.07053 0.00008 0.00197 -0.00567 -0.00370 3.06683 D39 0.98146 0.00008 0.00209 -0.00560 -0.00351 0.97795 D40 0.92098 -0.00006 -0.00032 -0.00300 -0.00332 0.91766 D41 3.08555 -0.00013 0.00038 -0.00618 -0.00580 3.07975 D42 -1.10307 0.00007 0.00024 -0.00287 -0.00263 -1.10569 D43 3.06288 -0.00005 -0.00042 -0.00204 -0.00245 3.06043 D44 -1.05574 -0.00012 0.00028 -0.00521 -0.00493 -1.06067 D45 1.03883 0.00008 0.00015 -0.00191 -0.00176 1.03707 D46 -1.20817 0.00000 -0.00026 -0.00215 -0.00240 -1.21058 D47 0.95640 -0.00007 0.00044 -0.00532 -0.00488 0.95151 D48 3.05096 0.00013 0.00031 -0.00202 -0.00171 3.04925 D49 -1.29691 0.00010 -0.00123 0.00836 0.00713 -1.28978 D50 2.87534 -0.00004 -0.00124 0.00845 0.00721 2.88255 D51 0.84759 0.00008 -0.00139 0.01008 0.00869 0.85628 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.052305 0.001800 NO RMS Displacement 0.015310 0.001200 NO Predicted change in Energy=-1.764251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.047873 -1.872705 -1.207349 2 6 0 -2.515619 -0.914662 -0.983241 3 1 0 -2.654626 -0.366913 -1.916073 4 1 0 -3.503488 -1.104330 -0.557915 5 6 0 -1.653261 -0.121766 -0.003576 6 6 0 -0.258683 0.079555 -0.600841 7 1 0 -0.366638 0.612865 -1.549410 8 1 0 0.144795 -0.907169 -0.834962 9 6 0 0.725248 0.820338 0.296601 10 1 0 0.799914 0.323305 1.263411 11 1 0 0.383309 1.840023 0.486175 12 6 0 2.109116 0.928990 -0.307913 13 1 0 2.084421 1.346666 -1.314769 14 1 0 2.780763 1.513738 0.318406 15 6 0 -2.328729 1.205184 0.339427 16 1 0 -2.409549 1.843233 -0.541632 17 1 0 -1.772993 1.738308 1.108850 18 1 0 -3.338084 1.028833 0.716599 19 8 0 -1.454103 -0.883947 1.187041 20 1 0 -2.307500 -1.072436 1.578786 21 8 0 2.722668 -0.370226 -0.492253 22 8 0 3.112429 -0.881191 0.638577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089430 0.000000 3 H 1.771396 1.090654 0.000000 4 H 1.769457 1.092136 1.763219 0.000000 5 C 2.161151 1.527118 2.172665 2.167041 0.000000 6 C 2.716684 2.495689 2.769424 3.454300 1.530393 7 H 3.020201 2.696666 2.515809 3.711018 2.141188 8 H 2.424609 2.664554 3.049169 3.664096 2.130978 9 C 4.147836 3.892485 4.210586 4.724061 2.575843 10 H 4.363142 4.191989 4.745457 4.886168 2.796678 11 H 4.750055 4.260430 4.457624 4.986636 2.869859 12 C 5.093039 5.024271 5.192184 5.974799 3.918187 13 H 5.239441 5.136525 5.075084 6.148572 4.224427 14 H 6.091934 5.970183 6.170348 6.863967 4.736995 15 C 3.456124 2.505619 2.768569 2.742104 1.527974 16 H 3.792385 2.795041 2.614172 3.144057 2.173177 17 H 4.298809 3.459276 3.789379 3.722004 2.170646 18 H 3.712835 2.709811 3.057153 2.490408 2.163599 19 O 2.657689 2.416171 3.367178 2.700633 1.427638 20 H 2.910393 2.575304 3.582220 2.448857 1.958487 21 O 5.052412 5.289341 5.562603 6.269628 4.410134 22 O 5.569494 5.857162 6.328478 6.726942 4.868355 6 7 8 9 10 6 C 0.000000 7 H 1.093553 0.000000 8 H 1.091436 1.755706 0.000000 9 C 1.523903 2.154766 2.145144 0.000000 10 H 2.157655 3.058865 2.519210 1.089650 0.000000 11 H 2.166335 2.492378 3.057672 1.092071 1.754448 12 C 2.532552 2.787581 2.740040 1.514046 2.133055 13 H 2.757788 2.569282 3.011998 2.172760 3.056834 14 H 3.484269 3.769144 3.760236 2.169430 2.496784 15 C 2.536974 2.787176 3.458258 3.078428 3.379329 16 H 2.782138 2.588998 3.765027 3.402337 3.983593 17 H 2.822701 3.211044 3.801956 2.782737 2.940403 18 H 3.481306 3.759963 4.276201 4.090298 4.233179 19 O 2.356668 3.303209 2.577889 2.906379 2.558102 20 H 3.205544 4.048802 3.444887 3.797914 3.421049 21 O 3.017042 3.409965 2.655406 2.455488 2.694499 22 O 3.718008 4.373031 3.313434 2.951404 2.681223 11 12 13 14 15 11 H 0.000000 12 C 2.106886 0.000000 13 H 2.525981 1.090331 0.000000 14 H 2.425365 1.088722 1.783274 0.000000 15 C 2.789213 4.493307 4.715111 5.118844 0.000000 16 H 2.975980 4.616145 4.586947 5.271392 1.090827 17 H 2.246710 4.211055 4.572412 4.627302 1.088612 18 H 3.815743 5.543608 5.799227 6.150934 1.091859 19 O 3.359659 4.268274 4.873996 4.943432 2.418240 20 H 4.112988 5.203060 5.789100 5.845279 2.593070 21 O 3.363796 1.448582 2.007887 2.051795 5.356325 22 O 3.856984 2.275794 3.136194 2.438893 5.835122 16 17 18 19 20 16 H 0.000000 17 H 1.772090 0.000000 18 H 1.763113 1.762591 0.000000 19 O 3.367298 2.642731 2.725698 0.000000 20 H 3.606621 2.899452 2.494154 0.957747 0.000000 21 O 5.589409 5.217318 6.336514 4.530933 5.484969 22 O 6.269579 5.563297 6.727808 4.599351 5.504198 21 22 21 O 0.000000 22 O 1.300683 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.058542 -1.800160 -1.286329 2 6 0 -2.519255 -0.851580 -1.012838 3 1 0 -2.663171 -0.259336 -1.917306 4 1 0 -3.504511 -1.056408 -0.588485 5 6 0 -1.644456 -0.110524 -0.004050 6 6 0 -0.253894 0.112124 -0.603108 7 1 0 -0.366971 0.690542 -1.524251 8 1 0 0.142316 -0.864310 -0.887409 9 6 0 0.741500 0.804443 0.320020 10 1 0 0.821636 0.261556 1.261397 11 1 0 0.406628 1.815618 0.560862 12 6 0 2.120795 0.934927 -0.290596 13 1 0 2.089865 1.400208 -1.276181 14 1 0 2.800806 1.485848 0.357004 15 6 0 -2.309907 1.201902 0.407552 16 1 0 -2.394721 1.881589 -0.441410 17 1 0 -1.744873 1.695016 1.196635 18 1 0 -3.316982 1.012777 0.784628 19 8 0 -1.439369 -0.929531 1.147175 20 1 0 -2.290437 -1.132247 1.536879 21 8 0 2.725815 -0.357050 -0.541864 22 8 0 3.122336 -0.923224 0.559950 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0690002 0.7524443 0.7224300 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4143986434 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.3999676240 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005395 -0.000611 0.000855 Ang= -0.63 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) = -462.045437284 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0059 = 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 0.000052353 -0.000072114 0.000004844 2 6 0.000061905 0.000090701 0.000066331 3 1 0.000011527 0.000063206 -0.000014527 4 1 -0.000035901 -0.000017820 0.000083812 5 6 -0.000053635 -0.000055395 0.000153503 6 6 0.000127912 0.000095630 -0.000078065 7 1 0.000001438 0.000071347 -0.000041777 8 1 -0.000048534 -0.000075137 0.000019528 9 6 0.000012647 -0.000032998 0.000075188 10 1 0.000017280 -0.000089520 0.000075959 11 1 0.000110837 0.000058203 -0.000081294 12 6 -0.000074674 -0.000141903 0.000136693 13 1 0.000020213 -0.000051304 -0.000072262 14 1 0.000005546 0.000094362 0.000076243 15 6 -0.000120682 -0.000086982 -0.000010107 16 1 0.000025093 0.000029363 -0.000078264 17 1 -0.000013985 -0.000035443 0.000054130 18 1 -0.000072310 -0.000042763 -0.000012485 19 8 0.000244658 0.000045688 -0.000261741 20 1 -0.000196840 0.000070413 0.000069769 21 8 -0.000204143 0.000249415 -0.000854859 22 8 0.000129294 -0.000166951 0.000689380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854859 RMS 0.000165115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702941 RMS 0.000102640 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-05 DEPred=-1.76D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 5.8824D-01 2.1038D-01 Trust test= 7.17D-01 RLast= 7.01D-02 DXMaxT set to 3.50D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00218 0.00271 0.00289 0.00346 0.00454 Eigenvalues --- 0.00769 0.01111 0.03383 0.03539 0.04353 Eigenvalues --- 0.04767 0.04847 0.04880 0.05364 0.05442 Eigenvalues --- 0.05501 0.05568 0.05571 0.06188 0.06688 Eigenvalues --- 0.08457 0.08641 0.11752 0.12241 0.12393 Eigenvalues --- 0.13948 0.15826 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16264 0.16361 0.16827 Eigenvalues --- 0.21827 0.22048 0.23338 0.26892 0.28656 Eigenvalues --- 0.28847 0.29378 0.30339 0.30958 0.33846 Eigenvalues --- 0.33971 0.34022 0.34056 0.34138 0.34162 Eigenvalues --- 0.34198 0.34224 0.34331 0.34350 0.34445 Eigenvalues --- 0.34806 0.37031 0.39026 0.54013 0.57647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.28265973D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79429 0.20540 0.00031 Iteration 1 RMS(Cart)= 0.00587901 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05872 0.00008 -0.00013 0.00043 0.00031 2.05903 R2 2.06104 0.00004 -0.00012 0.00032 0.00020 2.06124 R3 2.06384 0.00007 -0.00008 0.00031 0.00023 2.06406 R4 2.88584 -0.00017 -0.00051 0.00048 -0.00003 2.88581 R5 2.89202 0.00011 0.00004 0.00016 0.00020 2.89223 R6 2.88745 -0.00005 -0.00042 0.00064 0.00022 2.88767 R7 2.69785 -0.00021 0.00024 -0.00090 -0.00066 2.69718 R8 2.06652 0.00007 -0.00008 0.00032 0.00023 2.06675 R9 2.06251 0.00005 -0.00017 0.00043 0.00026 2.06277 R10 2.87976 0.00000 -0.00016 0.00026 0.00010 2.87986 R11 2.05914 0.00011 -0.00018 0.00059 0.00041 2.05955 R12 2.06371 0.00001 -0.00017 0.00035 0.00018 2.06389 R13 2.86113 -0.00010 -0.00043 0.00053 0.00010 2.86123 R14 2.06043 0.00005 -0.00007 0.00024 0.00016 2.06059 R15 2.05739 0.00010 -0.00025 0.00069 0.00044 2.05783 R16 2.73742 -0.00008 0.00038 -0.00094 -0.00055 2.73687 R17 2.06136 0.00008 -0.00010 0.00037 0.00027 2.06163 R18 2.05718 0.00001 -0.00019 0.00040 0.00021 2.05739 R19 2.06331 0.00007 -0.00012 0.00039 0.00027 2.06358 R20 1.80988 0.00019 -0.00012 0.00049 0.00037 1.81025 R21 2.45793 0.00070 0.00046 0.00001 0.00047 2.45840 A1 1.89698 0.00004 0.00007 0.00016 0.00023 1.89721 A2 1.89204 0.00003 0.00012 -0.00018 -0.00006 1.89198 A3 1.92421 -0.00002 -0.00013 0.00016 0.00003 1.92424 A4 1.88076 0.00006 0.00007 0.00017 0.00024 1.88100 A5 1.93895 -0.00005 -0.00019 0.00018 -0.00001 1.93895 A6 1.92957 -0.00006 0.00006 -0.00049 -0.00042 1.92914 A7 1.90977 -0.00004 -0.00003 -0.00014 -0.00017 1.90960 A8 1.92333 -0.00013 -0.00028 -0.00010 -0.00038 1.92295 A9 1.91409 0.00005 -0.00040 0.00050 0.00011 1.91419 A10 1.95649 0.00021 0.00060 0.00022 0.00082 1.95731 A11 1.84272 -0.00008 0.00027 -0.00083 -0.00056 1.84216 A12 1.91569 -0.00001 -0.00017 0.00034 0.00018 1.91586 A13 1.88885 0.00000 0.00016 0.00036 0.00052 1.88937 A14 1.87723 -0.00014 -0.00014 -0.00102 -0.00117 1.87606 A15 2.00697 0.00016 0.00043 -0.00036 0.00008 2.00705 A16 1.86641 0.00004 -0.00004 0.00029 0.00025 1.86665 A17 1.91506 -0.00004 0.00004 0.00041 0.00045 1.91551 A18 1.90404 -0.00003 -0.00047 0.00034 -0.00014 1.90390 A19 1.92307 0.00002 -0.00002 0.00013 0.00011 1.92318 A20 1.93259 0.00008 0.00021 0.00007 0.00028 1.93287 A21 1.97132 -0.00009 -0.00004 -0.00044 -0.00048 1.97084 A22 1.86851 0.00002 0.00009 0.00047 0.00056 1.86908 A23 1.90113 0.00002 -0.00018 0.00026 0.00008 1.90121 A24 1.86345 -0.00005 -0.00006 -0.00045 -0.00051 1.86294 A25 1.95572 0.00006 0.00004 0.00022 0.00026 1.95598 A26 1.95274 -0.00007 0.00015 -0.00064 -0.00049 1.95225 A27 1.95366 -0.00001 -0.00042 0.00071 0.00029 1.95395 A28 1.91714 0.00002 0.00028 -0.00033 -0.00005 1.91709 A29 1.80869 -0.00005 0.00031 -0.00109 -0.00079 1.80790 A30 1.86881 0.00007 -0.00036 0.00116 0.00080 1.86961 A31 1.93843 -0.00003 -0.00014 0.00014 0.00000 1.93843 A32 1.93723 -0.00001 0.00025 -0.00052 -0.00027 1.93696 A33 1.92404 -0.00004 -0.00020 0.00010 -0.00010 1.92394 A34 1.89890 0.00004 0.00014 0.00005 0.00018 1.89908 A35 1.88073 0.00003 0.00002 0.00005 0.00007 1.88080 A36 1.88270 0.00002 -0.00007 0.00020 0.00013 1.88283 A37 1.89852 -0.00013 -0.00042 0.00013 -0.00029 1.89823 A38 1.94832 -0.00038 -0.00001 -0.00128 -0.00129 1.94703 D1 1.00955 -0.00008 0.00081 -0.00440 -0.00359 1.00595 D2 -3.11477 0.00007 0.00136 -0.00429 -0.00293 -3.11770 D3 -1.00404 0.00001 0.00072 -0.00361 -0.00289 -1.00693 D4 -1.09454 -0.00009 0.00093 -0.00483 -0.00390 -1.09844 D5 1.06433 0.00006 0.00148 -0.00471 -0.00323 1.06109 D6 -3.10813 0.00000 0.00084 -0.00403 -0.00319 -3.11132 D7 3.10137 -0.00009 0.00092 -0.00484 -0.00392 3.09745 D8 -1.02294 0.00005 0.00147 -0.00473 -0.00326 -1.02620 D9 1.08778 -0.00001 0.00083 -0.00404 -0.00321 1.08457 D10 1.02764 -0.00001 0.00412 0.00207 0.00619 1.03383 D11 -0.98307 0.00001 0.00416 0.00207 0.00623 -0.97684 D12 -3.10777 0.00005 0.00459 0.00264 0.00723 -3.10054 D13 -1.11157 0.00004 0.00408 0.00216 0.00624 -1.10534 D14 -3.12228 0.00006 0.00412 0.00216 0.00628 -3.11600 D15 1.03620 0.00010 0.00456 0.00272 0.00728 1.04348 D16 3.08639 -0.00002 0.00378 0.00214 0.00592 3.09231 D17 1.07568 0.00000 0.00383 0.00214 0.00597 1.08165 D18 -1.04902 0.00004 0.00426 0.00270 0.00696 -1.04206 D19 -1.12150 -0.00002 -0.00145 -0.00425 -0.00570 -1.12720 D20 3.04676 -0.00004 -0.00170 -0.00405 -0.00575 3.04100 D21 0.96178 -0.00003 -0.00164 -0.00404 -0.00568 0.95610 D22 1.01000 -0.00002 -0.00127 -0.00436 -0.00563 1.00437 D23 -1.10493 -0.00005 -0.00152 -0.00416 -0.00568 -1.11060 D24 3.09328 -0.00004 -0.00146 -0.00414 -0.00560 3.08768 D25 3.05192 0.00000 -0.00067 -0.00503 -0.00570 3.04621 D26 0.93699 -0.00002 -0.00092 -0.00483 -0.00575 0.93123 D27 -1.14799 -0.00001 -0.00086 -0.00482 -0.00568 -1.15366 D28 -1.04002 -0.00003 0.00095 -0.00502 -0.00407 -1.04409 D29 -3.09587 0.00004 0.00104 -0.00465 -0.00361 -3.09949 D30 1.07532 -0.00016 0.00025 -0.00461 -0.00436 1.07096 D31 0.95756 -0.00005 0.00075 -0.00786 -0.00711 0.95045 D32 -1.10625 -0.00013 0.00052 -0.00857 -0.00805 -1.11430 D33 3.08805 -0.00007 0.00048 -0.00774 -0.00726 3.08079 D34 3.09127 0.00004 0.00130 -0.00732 -0.00602 3.08525 D35 1.02746 -0.00005 0.00107 -0.00803 -0.00696 1.02050 D36 -1.06142 0.00002 0.00103 -0.00720 -0.00617 -1.06759 D37 -1.15255 0.00005 0.00100 -0.00655 -0.00555 -1.15809 D38 3.06683 -0.00004 0.00077 -0.00725 -0.00649 3.06034 D39 0.97795 0.00002 0.00073 -0.00643 -0.00570 0.97225 D40 0.91766 -0.00001 0.00068 -0.00266 -0.00198 0.91569 D41 3.07975 0.00000 0.00119 -0.00342 -0.00222 3.07753 D42 -1.10569 0.00003 0.00054 -0.00188 -0.00134 -1.10703 D43 3.06043 -0.00004 0.00050 -0.00261 -0.00210 3.05832 D44 -1.06067 -0.00002 0.00102 -0.00336 -0.00235 -1.06302 D45 1.03707 0.00000 0.00036 -0.00183 -0.00146 1.03561 D46 -1.21058 -0.00002 0.00049 -0.00216 -0.00167 -1.21225 D47 0.95151 -0.00001 0.00101 -0.00292 -0.00192 0.94959 D48 3.04925 0.00002 0.00035 -0.00139 -0.00103 3.04822 D49 -1.28978 0.00005 -0.00147 0.00525 0.00377 -1.28600 D50 2.88255 0.00002 -0.00149 0.00529 0.00380 2.88635 D51 0.85628 0.00000 -0.00179 0.00568 0.00389 0.86016 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.019837 0.001800 NO RMS Displacement 0.005881 0.001200 NO Predicted change in Energy=-4.315154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.040726 -1.871788 -1.208537 2 6 0 -2.513341 -0.916555 -0.981880 3 1 0 -2.658639 -0.368412 -1.913645 4 1 0 -3.498658 -1.112464 -0.553170 5 6 0 -1.652564 -0.119772 -0.004003 6 6 0 -0.259388 0.085703 -0.603395 7 1 0 -0.369375 0.623362 -1.549415 8 1 0 0.143499 -0.900189 -0.842622 9 6 0 0.726317 0.822028 0.295853 10 1 0 0.798232 0.323763 1.262481 11 1 0 0.388600 1.843209 0.485480 12 6 0 2.111089 0.925671 -0.307604 13 1 0 2.088857 1.342379 -1.315012 14 1 0 2.783731 1.509353 0.319048 15 6 0 -2.333152 1.204696 0.338993 16 1 0 -2.412696 1.844175 -0.541321 17 1 0 -1.781484 1.737860 1.111470 18 1 0 -3.343433 1.024612 0.712307 19 8 0 -1.448518 -0.880232 1.186467 20 1 0 -2.300621 -1.068632 1.581540 21 8 0 2.720558 -0.375279 -0.490964 22 8 0 3.103231 -0.887797 0.641868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089591 0.000000 3 H 1.771761 1.090761 0.000000 4 H 1.769646 1.092255 1.763559 0.000000 5 C 2.161280 1.527103 2.172727 2.166814 0.000000 6 C 2.714983 2.495611 2.771170 3.454127 1.530500 7 H 3.022481 2.700006 2.521311 3.714567 2.141757 8 H 2.418416 2.660537 3.046614 3.659802 2.130300 9 C 4.144438 3.892385 4.213901 4.723718 2.576039 10 H 4.357300 4.188325 4.745192 4.880840 2.794121 11 H 4.751055 4.265056 4.464609 4.992551 2.873889 12 C 5.086750 5.023325 5.196569 5.973571 3.917934 13 H 5.234087 5.137508 5.081721 6.150364 4.225502 14 H 6.086133 5.969625 6.174975 6.863170 4.736995 15 C 3.456170 2.505370 2.766765 2.742915 1.528090 16 H 3.793668 2.797472 2.615206 3.149788 2.173384 17 H 4.298744 3.458851 3.789077 3.720760 2.170644 18 H 3.711579 2.706926 3.050423 2.488496 2.163736 19 O 2.658936 2.415967 3.367054 2.698767 1.427289 20 H 2.914984 2.576722 3.582569 2.448305 1.958126 21 O 5.042249 5.284664 5.564156 6.263063 4.407563 22 O 5.554505 5.846645 6.324520 6.712937 4.860514 6 7 8 9 10 6 C 0.000000 7 H 1.093677 0.000000 8 H 1.091573 1.756077 0.000000 9 C 1.523954 2.155231 2.145189 0.000000 10 H 2.157946 3.059384 2.521546 1.089868 0.000000 11 H 2.166648 2.490652 3.057804 1.092164 1.755063 12 C 2.532232 2.790374 2.737046 1.514098 2.133320 13 H 2.756790 2.571932 3.006107 2.173054 3.057248 14 H 3.484000 3.770704 3.758483 2.169310 2.497578 15 C 2.537860 2.785759 3.458403 3.083609 3.381485 16 H 2.780793 2.584917 3.762505 3.405737 3.984396 17 H 2.826157 3.211926 3.805698 2.791603 2.945745 18 H 3.481947 3.757847 4.275671 4.096016 4.236423 19 O 2.355985 3.303089 2.579170 2.901860 2.550151 20 H 3.205162 4.049128 3.446543 3.793408 3.412251 21 O 3.017487 3.415449 2.653380 2.455529 2.694173 22 O 3.715587 4.375422 3.311175 2.948381 2.676949 11 12 13 14 15 11 H 0.000000 12 C 2.106615 0.000000 13 H 2.526554 1.090418 0.000000 14 H 2.424007 1.088956 1.783503 0.000000 15 C 2.799481 4.499691 4.723225 5.125983 0.000000 16 H 2.983551 4.622001 4.595038 5.277802 1.090969 17 H 2.261024 4.222031 4.585168 4.639110 1.088725 18 H 3.827483 5.549939 5.806960 6.158877 1.091999 19 O 3.359095 4.261964 4.869335 4.937050 2.418204 20 H 4.112430 5.197046 5.785370 5.838710 2.590946 21 O 3.363504 1.448290 2.007099 2.052303 5.359583 22 O 3.853839 2.274755 3.135605 2.439800 5.833054 16 17 18 19 20 16 H 0.000000 17 H 1.772413 0.000000 18 H 1.763388 1.762878 0.000000 19 O 3.367088 2.640245 2.728362 0.000000 20 H 3.606042 2.892554 2.494933 0.957944 0.000000 21 O 5.592745 5.225087 6.338734 4.522162 5.476153 22 O 6.268098 5.565523 6.724712 4.584219 5.487923 21 22 21 O 0.000000 22 O 1.300931 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.048822 -1.799813 -1.289549 2 6 0 -2.515590 -0.855113 -1.012281 3 1 0 -2.666790 -0.261537 -1.914814 4 1 0 -3.497915 -1.068205 -0.584905 5 6 0 -1.643119 -0.110211 -0.004332 6 6 0 -0.254402 0.119314 -0.605342 7 1 0 -0.370460 0.702989 -1.522939 8 1 0 0.142407 -0.855143 -0.896042 9 6 0 0.742062 0.807226 0.320008 10 1 0 0.820388 0.262028 1.260452 11 1 0 0.410129 1.819120 0.562314 12 6 0 2.121929 0.935271 -0.289963 13 1 0 2.092600 1.400826 -1.275564 14 1 0 2.802354 1.485182 0.358454 15 6 0 -2.315348 1.198339 0.409027 16 1 0 -2.399981 1.880387 -0.438239 17 1 0 -1.754825 1.691097 1.201698 18 1 0 -3.323056 1.003851 0.782071 19 8 0 -1.431775 -0.928712 1.145687 20 1 0 -2.281155 -1.133139 1.538648 21 8 0 2.724528 -0.357340 -0.542102 22 8 0 3.114988 -0.926022 0.560878 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0666180 0.7536404 0.7234274 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4988660587 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.4844348452 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000391 -0.000002 -0.000270 Ang= -0.05 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) = -462.045441268 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0059 = 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 -0.000017894 0.000019082 0.000019670 2 6 0.000029714 0.000016113 0.000043973 3 1 0.000024778 0.000013985 0.000030603 4 1 0.000016634 0.000006093 0.000012319 5 6 -0.000026172 0.000063725 -0.000008982 6 6 0.000068053 0.000007124 -0.000072077 7 1 0.000013640 -0.000000232 0.000031655 8 1 0.000003534 0.000027388 0.000023463 9 6 -0.000012103 0.000012799 0.000050279 10 1 0.000008189 0.000001757 -0.000086950 11 1 0.000009628 -0.000002908 -0.000018760 12 6 -0.000093021 0.000091675 -0.000017618 13 1 -0.000024979 0.000021502 0.000000634 14 1 -0.000023090 -0.000042764 -0.000027106 15 6 -0.000022387 -0.000041027 -0.000018259 16 1 0.000005700 -0.000032243 0.000012951 17 1 0.000029246 -0.000021744 -0.000019574 18 1 0.000012087 -0.000009919 -0.000014365 19 8 -0.000051285 -0.000115620 -0.000024955 20 1 -0.000005649 0.000062433 0.000008447 21 8 -0.000123686 0.000197285 -0.000420551 22 8 0.000179064 -0.000274504 0.000495201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495201 RMS 0.000100476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591265 RMS 0.000065198 Search for a local minimum. Step number 5 out of a maximum of 120 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= -3.98D-06 DEPred=-4.32D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 5.8824D-01 1.0823D-01 Trust test= 9.23D-01 RLast= 3.61D-02 DXMaxT set to 3.50D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00275 0.00289 0.00407 0.00452 Eigenvalues --- 0.00735 0.01048 0.03468 0.03543 0.04357 Eigenvalues --- 0.04765 0.04821 0.04927 0.05364 0.05453 Eigenvalues --- 0.05498 0.05570 0.05573 0.06273 0.06675 Eigenvalues --- 0.08444 0.08685 0.11751 0.12228 0.12371 Eigenvalues --- 0.14100 0.15827 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16050 0.16242 0.16377 0.17070 Eigenvalues --- 0.21888 0.22049 0.23940 0.26937 0.28786 Eigenvalues --- 0.28844 0.29493 0.30693 0.31811 0.33886 Eigenvalues --- 0.34022 0.34035 0.34049 0.34159 0.34160 Eigenvalues --- 0.34207 0.34239 0.34326 0.34435 0.34603 Eigenvalues --- 0.35396 0.37348 0.39150 0.53064 0.58706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.14548543D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90222 0.07008 0.01481 0.01289 Iteration 1 RMS(Cart)= 0.00260308 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 -0.00003 -0.00004 0.00005 0.00001 2.05904 R2 2.06124 -0.00002 -0.00002 0.00003 0.00001 2.06125 R3 2.06406 -0.00001 -0.00003 0.00007 0.00004 2.06411 R4 2.88581 -0.00013 -0.00010 -0.00022 -0.00032 2.88549 R5 2.89223 0.00003 -0.00007 0.00027 0.00020 2.89243 R6 2.88767 -0.00011 -0.00012 -0.00009 -0.00021 2.88746 R7 2.69718 0.00001 0.00013 -0.00025 -0.00011 2.69707 R8 2.06675 -0.00003 -0.00003 0.00002 -0.00001 2.06674 R9 2.06277 -0.00003 -0.00004 0.00005 0.00001 2.06278 R10 2.87986 -0.00007 -0.00006 -0.00006 -0.00012 2.87974 R11 2.05955 -0.00008 -0.00006 -0.00003 -0.00009 2.05947 R12 2.06389 -0.00001 -0.00002 0.00006 0.00004 2.06393 R13 2.86123 -0.00009 -0.00010 -0.00007 -0.00017 2.86107 R14 2.06059 0.00001 -0.00003 0.00011 0.00008 2.06067 R15 2.05783 -0.00005 -0.00007 0.00007 -0.00001 2.05782 R16 2.73687 0.00008 0.00015 -0.00006 0.00009 2.73696 R17 2.06163 -0.00003 -0.00003 0.00003 0.00000 2.06163 R18 2.05739 -0.00001 -0.00003 0.00008 0.00005 2.05744 R19 2.06358 -0.00001 -0.00003 0.00008 0.00004 2.06362 R20 1.81025 0.00000 -0.00003 0.00014 0.00011 1.81036 R21 2.45840 0.00059 0.00012 0.00085 0.00097 2.45937 A1 1.89721 0.00002 0.00000 0.00021 0.00020 1.89741 A2 1.89198 0.00000 0.00004 -0.00006 -0.00002 1.89196 A3 1.92424 0.00001 -0.00002 0.00011 0.00009 1.92433 A4 1.88100 0.00003 0.00000 0.00018 0.00018 1.88118 A5 1.93895 -0.00004 -0.00003 -0.00019 -0.00022 1.93872 A6 1.92914 -0.00002 0.00003 -0.00024 -0.00021 1.92893 A7 1.90960 0.00004 0.00003 0.00016 0.00019 1.90979 A8 1.92295 0.00000 0.00004 -0.00035 -0.00032 1.92263 A9 1.91419 -0.00004 -0.00005 -0.00022 -0.00027 1.91393 A10 1.95731 -0.00004 -0.00003 0.00000 -0.00003 1.95728 A11 1.84216 0.00004 0.00005 0.00033 0.00038 1.84254 A12 1.91586 0.00001 -0.00005 0.00011 0.00007 1.91593 A13 1.88937 0.00003 -0.00005 0.00016 0.00012 1.88949 A14 1.87606 0.00003 0.00014 -0.00013 0.00001 1.87607 A15 2.00705 -0.00007 -0.00005 -0.00023 -0.00027 2.00678 A16 1.86665 0.00000 0.00001 0.00021 0.00022 1.86687 A17 1.91551 0.00000 -0.00003 -0.00014 -0.00017 1.91534 A18 1.90390 0.00002 -0.00001 0.00016 0.00014 1.90405 A19 1.92318 0.00000 -0.00002 -0.00002 -0.00004 1.92314 A20 1.93287 0.00000 0.00001 0.00006 0.00007 1.93294 A21 1.97084 -0.00001 0.00000 -0.00017 -0.00016 1.97067 A22 1.86908 0.00001 -0.00003 0.00041 0.00039 1.86946 A23 1.90121 0.00000 -0.00001 -0.00006 -0.00007 1.90114 A24 1.86294 0.00000 0.00004 -0.00020 -0.00016 1.86278 A25 1.95598 -0.00002 0.00004 -0.00005 0.00000 1.95598 A26 1.95225 0.00001 0.00006 -0.00024 -0.00017 1.95208 A27 1.95395 -0.00001 -0.00013 0.00020 0.00007 1.95402 A28 1.91709 0.00001 0.00009 -0.00009 0.00000 1.91709 A29 1.80790 0.00004 0.00004 0.00018 0.00021 1.80811 A30 1.86961 -0.00002 -0.00012 0.00003 -0.00008 1.86953 A31 1.93843 -0.00002 -0.00003 -0.00008 -0.00011 1.93831 A32 1.93696 -0.00004 0.00004 -0.00034 -0.00030 1.93666 A33 1.92394 0.00000 -0.00002 0.00004 0.00002 1.92396 A34 1.89908 0.00002 0.00000 0.00009 0.00009 1.89917 A35 1.88080 0.00001 0.00001 0.00006 0.00007 1.88087 A36 1.88283 0.00003 0.00000 0.00026 0.00026 1.88309 A37 1.89823 -0.00005 -0.00013 -0.00013 -0.00025 1.89797 A38 1.94703 0.00011 -0.00007 0.00028 0.00021 1.94725 D1 1.00595 0.00003 0.00053 -0.00023 0.00030 1.00625 D2 -3.11770 0.00000 0.00054 -0.00036 0.00018 -3.11752 D3 -1.00693 -0.00001 0.00047 -0.00058 -0.00011 -1.00704 D4 -1.09844 0.00003 0.00057 -0.00043 0.00013 -1.09831 D5 1.06109 -0.00001 0.00058 -0.00057 0.00001 1.06111 D6 -3.11132 -0.00002 0.00051 -0.00079 -0.00028 -3.11160 D7 3.09745 0.00003 0.00057 -0.00038 0.00019 3.09765 D8 -1.02620 0.00000 0.00059 -0.00051 0.00007 -1.02613 D9 1.08457 -0.00002 0.00052 -0.00074 -0.00022 1.08435 D10 1.03383 0.00001 0.00009 -0.00310 -0.00301 1.03082 D11 -0.97684 -0.00002 0.00003 -0.00336 -0.00332 -0.98016 D12 -3.10054 -0.00002 -0.00002 -0.00332 -0.00334 -3.10388 D13 -1.10534 0.00002 0.00004 -0.00276 -0.00272 -1.10805 D14 -3.11600 -0.00001 -0.00002 -0.00302 -0.00303 -3.11903 D15 1.04348 -0.00001 -0.00007 -0.00298 -0.00305 1.04043 D16 3.09231 0.00000 0.00008 -0.00310 -0.00302 3.08929 D17 1.08165 -0.00003 0.00002 -0.00336 -0.00334 1.07831 D18 -1.04206 -0.00003 -0.00003 -0.00332 -0.00335 -1.04541 D19 -1.12720 -0.00002 0.00061 -0.00092 -0.00032 -1.12752 D20 3.04100 -0.00001 0.00059 -0.00074 -0.00015 3.04085 D21 0.95610 -0.00002 0.00058 -0.00087 -0.00029 0.95581 D22 1.00437 -0.00001 0.00065 -0.00098 -0.00032 1.00405 D23 -1.11060 0.00000 0.00064 -0.00080 -0.00016 -1.11076 D24 3.08768 -0.00001 0.00063 -0.00092 -0.00030 3.08739 D25 3.04621 0.00003 0.00067 -0.00050 0.00017 3.04639 D26 0.93123 0.00004 0.00066 -0.00032 0.00034 0.93157 D27 -1.15366 0.00003 0.00065 -0.00045 0.00020 -1.15346 D28 -1.04409 -0.00001 0.00055 -0.00379 -0.00324 -1.04732 D29 -3.09949 -0.00005 0.00051 -0.00404 -0.00353 -3.10302 D30 1.07096 -0.00003 0.00054 -0.00429 -0.00376 1.06720 D31 0.95045 0.00002 0.00116 -0.00199 -0.00083 0.94962 D32 -1.11430 0.00000 0.00120 -0.00253 -0.00133 -1.11563 D33 3.08079 0.00001 0.00113 -0.00220 -0.00107 3.07973 D34 3.08525 0.00000 0.00104 -0.00205 -0.00101 3.08424 D35 1.02050 -0.00001 0.00108 -0.00259 -0.00151 1.01899 D36 -1.06759 -0.00001 0.00102 -0.00226 -0.00124 -1.06883 D37 -1.15809 0.00001 0.00102 -0.00179 -0.00076 -1.15886 D38 3.06034 -0.00001 0.00106 -0.00232 -0.00126 3.05908 D39 0.97225 0.00000 0.00100 -0.00200 -0.00100 0.97125 D40 0.91569 0.00001 0.00023 -0.00132 -0.00109 0.91460 D41 3.07753 0.00001 0.00044 -0.00166 -0.00122 3.07631 D42 -1.10703 -0.00002 0.00024 -0.00164 -0.00140 -1.10843 D43 3.05832 0.00000 0.00020 -0.00150 -0.00130 3.05703 D44 -1.06302 0.00000 0.00041 -0.00184 -0.00143 -1.06445 D45 1.03561 -0.00003 0.00022 -0.00183 -0.00161 1.03400 D46 -1.21225 0.00001 0.00019 -0.00116 -0.00097 -1.21321 D47 0.94959 0.00001 0.00040 -0.00149 -0.00110 0.94850 D48 3.04822 -0.00002 0.00020 -0.00148 -0.00128 3.04694 D49 -1.28600 0.00001 -0.00077 0.00279 0.00203 -1.28398 D50 2.88635 0.00002 -0.00078 0.00264 0.00186 2.88821 D51 0.86016 0.00000 -0.00085 0.00265 0.00180 0.86196 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011550 0.001800 NO RMS Displacement 0.002603 0.001200 NO Predicted change in Energy=-8.456037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.042513 -1.870656 -1.211112 2 6 0 -2.514092 -0.915308 -0.982753 3 1 0 -2.659406 -0.365423 -1.913493 4 1 0 -3.499275 -1.110954 -0.553560 5 6 0 -1.652183 -0.120801 -0.004283 6 6 0 -0.259102 0.084842 -0.604109 7 1 0 -0.369382 0.621438 -1.550695 8 1 0 0.144452 -0.901092 -0.842049 9 6 0 0.725833 0.823066 0.294318 10 1 0 0.797332 0.326566 1.261835 11 1 0 0.388006 1.844675 0.481544 12 6 0 2.110834 0.925635 -0.308573 13 1 0 2.088987 1.339325 -1.317279 14 1 0 2.782606 1.511688 0.316790 15 6 0 -2.331852 1.203445 0.340886 16 1 0 -2.411144 1.844252 -0.538484 17 1 0 -1.779376 1.734924 1.113981 18 1 0 -3.342177 1.023400 0.714170 19 8 0 -1.448517 -0.883368 1.184831 20 1 0 -2.300654 -1.068909 1.581318 21 8 0 2.721377 -0.375507 -0.487326 22 8 0 3.101762 -0.885549 0.647980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089599 0.000000 3 H 1.771898 1.090764 0.000000 4 H 1.769655 1.092277 1.763694 0.000000 5 C 2.161200 1.526936 2.172423 2.166531 0.000000 6 C 2.715324 2.495727 2.771044 3.454158 1.530606 7 H 3.020797 2.698875 2.519866 3.713716 2.141934 8 H 2.420553 2.662303 3.049025 3.661149 2.130400 9 C 4.145624 3.892296 4.212693 4.723438 2.575850 10 H 4.359813 4.188789 4.744533 4.880876 2.793442 11 H 4.751441 4.264252 4.461777 4.991807 2.874281 12 C 5.087643 5.023299 5.195940 5.973361 3.917642 13 H 5.233025 5.136499 5.080244 6.149456 4.225196 14 H 6.087406 5.969433 6.173589 6.862783 4.736608 15 C 3.455794 2.504865 2.766020 2.742144 1.527979 16 H 3.793265 2.796988 2.614373 3.149206 2.173206 17 H 4.298314 3.458299 3.788338 3.719915 2.170347 18 H 3.710984 2.706264 3.049528 2.487426 2.163666 19 O 2.658592 2.415552 3.366620 2.698037 1.427229 20 H 2.916693 2.577520 3.582918 2.448707 1.957947 21 O 5.045194 5.286489 5.566586 6.264326 4.407519 22 O 5.557897 5.847905 6.326352 6.713285 4.859041 6 7 8 9 10 6 C 0.000000 7 H 1.093674 0.000000 8 H 1.091576 1.756218 0.000000 9 C 1.523890 2.155046 2.145241 0.000000 10 H 2.157829 3.059166 2.521850 1.089822 0.000000 11 H 2.166657 2.489968 3.057851 1.092183 1.755293 12 C 2.531970 2.790498 2.736456 1.514011 2.133155 13 H 2.756059 2.571659 3.004419 2.173007 3.057103 14 H 3.483666 3.770289 3.758228 2.169106 2.497786 15 C 2.537831 2.787131 3.458395 3.081606 3.377700 16 H 2.780488 2.586239 3.762996 3.402499 3.979804 17 H 2.825922 3.213787 3.804701 2.789158 2.940197 18 H 3.481968 3.758815 4.275754 4.094522 4.233326 19 O 2.356363 3.303343 2.578005 2.903916 2.552197 20 H 3.205490 4.049270 3.446653 3.794148 3.412761 21 O 3.018081 3.417228 2.653792 2.455553 2.693402 22 O 3.715480 4.376531 3.311512 2.947793 2.675151 11 12 13 14 15 11 H 0.000000 12 C 2.106432 0.000000 13 H 2.526753 1.090461 0.000000 14 H 2.423249 1.088952 1.783535 0.000000 15 C 2.797962 4.498493 4.723537 5.123796 0.000000 16 H 2.979211 4.620065 4.594851 5.274195 1.090969 17 H 2.260435 4.220467 4.586039 4.636489 1.088749 18 H 3.826600 5.548954 5.807249 6.157053 1.092022 19 O 3.362982 4.262831 4.869791 4.938845 2.418121 20 H 4.114288 5.197223 5.785362 5.839353 2.589061 21 O 3.363412 1.448339 2.007334 2.052281 5.358559 22 O 3.853089 2.275372 3.136562 2.440961 5.829440 16 17 18 19 20 16 H 0.000000 17 H 1.772490 0.000000 18 H 1.763452 1.763083 0.000000 19 O 3.366953 2.640064 2.728228 0.000000 20 H 3.604480 2.889916 2.492884 0.958000 0.000000 21 O 5.592201 5.222535 6.337761 4.521288 5.475480 22 O 6.265113 5.559635 6.721072 4.581840 5.485512 21 22 21 O 0.000000 22 O 1.301443 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.052267 -1.792505 -1.298119 2 6 0 -2.517390 -0.848663 -1.015190 3 1 0 -2.668975 -0.249867 -1.914207 4 1 0 -3.499364 -1.062753 -0.587449 5 6 0 -1.642769 -0.110322 -0.004534 6 6 0 -0.254477 0.121128 -0.606058 7 1 0 -0.371240 0.707350 -1.521936 8 1 0 0.142396 -0.852480 -0.899513 9 6 0 0.742157 0.806997 0.320520 10 1 0 0.820516 0.259865 1.259784 11 1 0 0.410690 1.818643 0.564582 12 6 0 2.121878 0.935711 -0.289422 13 1 0 2.092410 1.402125 -1.274660 14 1 0 2.802118 1.485276 0.359475 15 6 0 -2.313219 1.196567 0.416487 16 1 0 -2.397895 1.883184 -0.427076 17 1 0 -1.751125 1.684315 1.211173 18 1 0 -3.320789 1.001106 0.789462 19 8 0 -1.431362 -0.935366 1.140714 20 1 0 -2.280559 -1.138170 1.535047 21 8 0 2.724872 -0.356611 -0.542382 22 8 0 3.113616 -0.927348 0.560746 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0661612 0.7538001 0.7235772 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5049353857 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.4905014004 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001857 -0.000081 0.000129 Ang= -0.21 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) = -462.045442242 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0059 = 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 -0.000018501 0.000026703 0.000006419 2 6 0.000005976 -0.000024972 -0.000015523 3 1 0.000004397 -0.000013702 0.000017808 4 1 0.000027374 0.000000093 -0.000012583 5 6 -0.000038889 0.000059865 -0.000066744 6 6 -0.000017636 0.000001286 0.000007740 7 1 -0.000002363 -0.000016809 0.000030820 8 1 -0.000007973 0.000028544 0.000013238 9 6 0.000005367 0.000012303 -0.000001587 10 1 0.000006147 0.000014598 -0.000040035 11 1 -0.000000774 -0.000031985 -0.000004381 12 6 -0.000008993 0.000054550 0.000065438 13 1 -0.000001600 -0.000017756 0.000022285 14 1 -0.000009435 -0.000028258 -0.000032196 15 6 0.000013351 0.000003537 0.000017863 16 1 -0.000000236 -0.000019298 0.000023298 17 1 -0.000015769 -0.000004108 -0.000023776 18 1 0.000027363 0.000002763 -0.000015289 19 8 -0.000033442 -0.000092280 0.000031118 20 1 0.000054514 0.000056108 -0.000005078 21 8 -0.000006951 0.000005107 -0.000095293 22 8 0.000018071 -0.000016288 0.000076457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095293 RMS 0.000031234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077632 RMS 0.000017770 Search for a local minimum. Step number 6 out of a maximum of 120 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= -9.74D-07 DEPred=-8.46D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.29D-02 DXMaxT set to 3.50D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00180 0.00274 0.00289 0.00406 0.00439 Eigenvalues --- 0.00664 0.00905 0.03468 0.03546 0.04373 Eigenvalues --- 0.04781 0.04830 0.04957 0.05370 0.05463 Eigenvalues --- 0.05502 0.05567 0.05574 0.06509 0.06704 Eigenvalues --- 0.08454 0.08688 0.11797 0.12264 0.12444 Eigenvalues --- 0.14137 0.15887 0.15976 0.15999 0.16000 Eigenvalues --- 0.16004 0.16053 0.16363 0.16449 0.17058 Eigenvalues --- 0.21897 0.22115 0.24276 0.26973 0.28781 Eigenvalues --- 0.28842 0.29689 0.31199 0.31409 0.33874 Eigenvalues --- 0.34024 0.34040 0.34086 0.34157 0.34164 Eigenvalues --- 0.34215 0.34305 0.34368 0.34463 0.34579 Eigenvalues --- 0.35855 0.37482 0.39312 0.54649 0.57410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.30915021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25422 -0.20841 -0.03900 -0.01295 0.00615 Iteration 1 RMS(Cart)= 0.00124782 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 -0.00003 0.00003 -0.00010 -0.00008 2.05897 R2 2.06125 -0.00002 0.00002 -0.00007 -0.00005 2.06119 R3 2.06411 -0.00003 0.00003 -0.00009 -0.00007 2.06404 R4 2.88549 0.00000 -0.00008 0.00005 -0.00003 2.88546 R5 2.89243 -0.00004 0.00003 -0.00009 -0.00006 2.89237 R6 2.88746 -0.00002 -0.00005 -0.00003 -0.00008 2.88738 R7 2.69707 0.00004 -0.00005 0.00008 0.00003 2.69710 R8 2.06674 -0.00003 0.00002 -0.00011 -0.00010 2.06665 R9 2.06278 -0.00003 0.00002 -0.00010 -0.00007 2.06271 R10 2.87974 -0.00001 -0.00003 0.00000 -0.00003 2.87971 R11 2.05947 -0.00004 0.00001 -0.00012 -0.00012 2.05935 R12 2.06393 -0.00003 0.00003 -0.00011 -0.00008 2.06385 R13 2.86107 -0.00002 -0.00004 -0.00003 -0.00006 2.86100 R14 2.06067 -0.00003 0.00003 -0.00008 -0.00005 2.06062 R15 2.05782 -0.00004 0.00003 -0.00011 -0.00008 2.05774 R16 2.73696 0.00002 0.00001 -0.00001 0.00000 2.73696 R17 2.06163 -0.00003 0.00002 -0.00010 -0.00008 2.06156 R18 2.05744 -0.00003 0.00004 -0.00009 -0.00005 2.05739 R19 2.06362 -0.00003 0.00003 -0.00010 -0.00007 2.06356 R20 1.81036 -0.00006 0.00006 -0.00013 -0.00007 1.81029 R21 2.45937 0.00008 0.00030 0.00008 0.00039 2.45976 A1 1.89741 0.00000 0.00007 -0.00002 0.00004 1.89746 A2 1.89196 -0.00001 -0.00001 -0.00009 -0.00009 1.89186 A3 1.92433 0.00000 0.00003 0.00003 0.00006 1.92439 A4 1.88118 0.00000 0.00006 0.00001 0.00007 1.88125 A5 1.93872 0.00000 -0.00005 0.00004 -0.00001 1.93871 A6 1.92893 0.00000 -0.00009 0.00002 -0.00007 1.92886 A7 1.90979 0.00000 0.00005 0.00002 0.00007 1.90986 A8 1.92263 0.00001 -0.00007 0.00015 0.00008 1.92272 A9 1.91393 0.00000 -0.00004 0.00000 -0.00004 1.91389 A10 1.95728 -0.00001 0.00000 -0.00007 -0.00007 1.95721 A11 1.84254 0.00000 0.00004 -0.00016 -0.00012 1.84242 A12 1.91593 0.00000 0.00003 0.00004 0.00007 1.91600 A13 1.88949 -0.00001 0.00004 -0.00004 0.00000 1.88949 A14 1.87607 0.00000 -0.00003 -0.00007 -0.00009 1.87598 A15 2.00678 0.00001 -0.00013 0.00011 -0.00002 2.00676 A16 1.86687 0.00000 0.00009 0.00003 0.00011 1.86698 A17 1.91534 0.00000 -0.00002 0.00003 0.00001 1.91534 A18 1.90405 -0.00001 0.00006 -0.00006 0.00000 1.90405 A19 1.92314 0.00000 -0.00001 -0.00002 -0.00002 1.92312 A20 1.93294 -0.00001 0.00003 -0.00007 -0.00004 1.93289 A21 1.97067 0.00002 -0.00008 0.00013 0.00005 1.97072 A22 1.86946 0.00000 0.00013 0.00003 0.00016 1.86962 A23 1.90114 -0.00001 0.00000 -0.00016 -0.00016 1.90098 A24 1.86278 0.00000 -0.00006 0.00010 0.00003 1.86281 A25 1.95598 -0.00001 0.00004 -0.00014 -0.00010 1.95588 A26 1.95208 0.00002 -0.00007 0.00023 0.00015 1.95223 A27 1.95402 0.00001 0.00002 0.00011 0.00013 1.95415 A28 1.91709 0.00000 0.00001 -0.00006 -0.00004 1.91705 A29 1.80811 -0.00001 -0.00003 -0.00011 -0.00014 1.80798 A30 1.86953 -0.00002 0.00003 -0.00006 -0.00003 1.86950 A31 1.93831 0.00000 -0.00003 -0.00003 -0.00006 1.93826 A32 1.93666 0.00001 -0.00011 0.00013 0.00002 1.93668 A33 1.92396 -0.00001 0.00000 -0.00003 -0.00003 1.92393 A34 1.89917 -0.00001 0.00003 -0.00004 -0.00001 1.89916 A35 1.88087 0.00000 0.00003 -0.00007 -0.00004 1.88083 A36 1.88309 0.00000 0.00009 0.00003 0.00012 1.88320 A37 1.89797 -0.00001 -0.00011 0.00001 -0.00010 1.89787 A38 1.94725 -0.00004 -0.00010 -0.00008 -0.00018 1.94707 D1 1.00625 0.00000 -0.00008 -0.00026 -0.00035 1.00591 D2 -3.11752 0.00000 -0.00010 -0.00023 -0.00033 -3.11785 D3 -1.00704 0.00001 -0.00014 -0.00008 -0.00022 -1.00726 D4 -1.09831 0.00000 -0.00015 -0.00029 -0.00043 -1.09874 D5 1.06111 0.00000 -0.00016 -0.00026 -0.00042 1.06068 D6 -3.11160 0.00001 -0.00020 -0.00010 -0.00031 -3.11191 D7 3.09765 0.00000 -0.00013 -0.00034 -0.00047 3.09718 D8 -1.02613 -0.00001 -0.00015 -0.00031 -0.00046 -1.02659 D9 1.08435 0.00000 -0.00019 -0.00016 -0.00034 1.08401 D10 1.03082 0.00000 -0.00055 -0.00040 -0.00095 1.02987 D11 -0.98016 0.00000 -0.00066 -0.00038 -0.00103 -0.98119 D12 -3.10388 0.00001 -0.00064 -0.00032 -0.00096 -3.10484 D13 -1.10805 -0.00001 -0.00049 -0.00056 -0.00106 -1.10911 D14 -3.11903 -0.00001 -0.00060 -0.00054 -0.00114 -3.12017 D15 1.04043 -0.00001 -0.00058 -0.00048 -0.00106 1.03937 D16 3.08929 0.00000 -0.00055 -0.00048 -0.00103 3.08826 D17 1.07831 0.00000 -0.00066 -0.00045 -0.00111 1.07720 D18 -1.04541 0.00000 -0.00064 -0.00040 -0.00103 -1.04644 D19 -1.12752 0.00000 -0.00018 0.00011 -0.00007 -1.12759 D20 3.04085 0.00000 -0.00012 0.00009 -0.00003 3.04082 D21 0.95581 0.00000 -0.00016 -0.00001 -0.00017 0.95564 D22 1.00405 0.00001 -0.00017 0.00020 0.00003 1.00408 D23 -1.11076 0.00001 -0.00011 0.00018 0.00006 -1.11070 D24 3.08739 0.00000 -0.00015 0.00007 -0.00008 3.08731 D25 3.04639 0.00000 -0.00010 -0.00002 -0.00012 3.04627 D26 0.93157 0.00000 -0.00004 -0.00004 -0.00008 0.93149 D27 -1.15346 -0.00001 -0.00008 -0.00014 -0.00022 -1.15369 D28 -1.04732 -0.00003 -0.00103 -0.00337 -0.00440 -1.05172 D29 -3.10302 -0.00003 -0.00109 -0.00330 -0.00439 -3.10741 D30 1.06720 -0.00002 -0.00113 -0.00315 -0.00427 1.06293 D31 0.94962 0.00000 -0.00039 -0.00042 -0.00081 0.94880 D32 -1.11563 0.00001 -0.00056 -0.00040 -0.00096 -1.11660 D33 3.07973 0.00000 -0.00045 -0.00056 -0.00101 3.07872 D34 3.08424 0.00000 -0.00044 -0.00038 -0.00082 3.08342 D35 1.01899 0.00000 -0.00062 -0.00036 -0.00097 1.01802 D36 -1.06883 -0.00001 -0.00050 -0.00051 -0.00102 -1.06985 D37 -1.15886 0.00000 -0.00031 -0.00037 -0.00068 -1.15954 D38 3.05908 0.00000 -0.00049 -0.00034 -0.00083 3.05824 D39 0.97125 0.00000 -0.00037 -0.00050 -0.00088 0.97038 D40 0.91460 -0.00001 -0.00042 -0.00030 -0.00071 0.91389 D41 3.07631 0.00000 -0.00042 -0.00030 -0.00072 3.07558 D42 -1.10843 0.00000 -0.00042 -0.00015 -0.00056 -1.10899 D43 3.05703 0.00000 -0.00048 -0.00035 -0.00083 3.05620 D44 -1.06445 0.00000 -0.00048 -0.00036 -0.00084 -1.06529 D45 1.03400 0.00000 -0.00048 -0.00020 -0.00068 1.03332 D46 -1.21321 0.00000 -0.00036 -0.00035 -0.00071 -1.21392 D47 0.94850 0.00000 -0.00037 -0.00035 -0.00072 0.94778 D48 3.04694 0.00000 -0.00036 -0.00020 -0.00056 3.04638 D49 -1.28398 -0.00001 0.00064 0.00011 0.00075 -1.28323 D50 2.88821 0.00000 0.00060 0.00028 0.00088 2.88909 D51 0.86196 0.00001 0.00058 0.00042 0.00100 0.86296 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005453 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-2.419396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.042738 -1.870015 -1.212884 2 6 0 -2.514311 -0.914979 -0.983402 3 1 0 -2.660227 -0.364240 -1.913509 4 1 0 -3.499160 -1.111255 -0.553819 5 6 0 -1.652087 -0.121215 -0.004631 6 6 0 -0.259173 0.084841 -0.604625 7 1 0 -0.369749 0.621246 -1.551225 8 1 0 0.144640 -0.900993 -0.842358 9 6 0 0.725568 0.823536 0.293600 10 1 0 0.796700 0.327675 1.261401 11 1 0 0.387852 1.845309 0.479895 12 6 0 2.110819 0.925350 -0.308760 13 1 0 2.089321 1.337602 -1.318033 14 1 0 2.782341 1.512305 0.315951 15 6 0 -2.331490 1.202800 0.341764 16 1 0 -2.410923 1.844240 -0.537082 17 1 0 -1.778748 1.733629 1.115077 18 1 0 -3.341732 1.022557 0.715072 19 8 0 -1.447990 -0.884756 1.183803 20 1 0 -2.299737 -1.067216 1.582464 21 8 0 2.721620 -0.375928 -0.485626 22 8 0 3.100722 -0.884802 0.650865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089559 0.000000 3 H 1.771871 1.090736 0.000000 4 H 1.769534 1.092243 1.763689 0.000000 5 C 2.161200 1.526920 2.172378 2.166441 0.000000 6 C 2.715243 2.495748 2.771266 3.454091 1.530575 7 H 3.019891 2.698435 2.519667 3.713434 2.141866 8 H 2.420932 2.662726 3.050041 3.661249 2.130274 9 C 4.145868 3.892298 4.212571 4.723331 2.575798 10 H 4.360542 4.188809 4.744380 4.880569 2.793008 11 H 4.751515 4.264149 4.461085 4.991863 2.874600 12 C 5.087586 5.023323 5.196262 5.973247 3.917556 13 H 5.231994 5.136100 5.080262 6.149149 4.225080 14 H 6.087594 5.969468 6.173610 6.862712 4.736592 15 C 3.455792 2.504890 2.765853 2.742330 1.527937 16 H 3.793146 2.796994 2.614209 3.149522 2.173096 17 H 4.298295 3.458293 3.788192 3.720000 2.170308 18 H 3.710980 2.706193 3.049114 2.487573 2.163582 19 O 2.658678 2.415519 3.366571 2.697764 1.427244 20 H 2.919675 2.579319 3.584126 2.450359 1.957866 21 O 5.045820 5.287091 5.568058 6.264460 4.407442 22 O 5.558722 5.848105 6.327364 6.712748 4.858182 6 7 8 9 10 6 C 0.000000 7 H 1.093622 0.000000 8 H 1.091536 1.756218 0.000000 9 C 1.523874 2.154999 2.145199 0.000000 10 H 2.157750 3.059028 2.522025 1.089760 0.000000 11 H 2.166580 2.489526 3.057725 1.092143 1.755312 12 C 2.531966 2.790953 2.736077 1.513977 2.132962 13 H 2.755682 2.571881 3.003225 2.172889 3.056844 14 H 3.483665 3.770412 3.758079 2.169152 2.497998 15 C 2.537711 2.787479 3.458223 3.080870 3.375966 16 H 2.780300 2.586617 3.763030 3.401388 3.977857 17 H 2.825771 3.214318 3.804236 2.788313 2.937865 18 H 3.481821 3.758967 4.275561 4.093919 4.231779 19 O 2.356243 3.303184 2.577220 2.904321 2.552380 20 H 3.205385 4.049168 3.447081 3.793228 3.411264 21 O 3.018542 3.418541 2.654012 2.455633 2.693043 22 O 3.715557 4.377391 3.311858 2.947442 2.674205 11 12 13 14 15 11 H 0.000000 12 C 2.106399 0.000000 13 H 2.526917 1.090434 0.000000 14 H 2.423086 1.088909 1.783452 0.000000 15 C 2.797627 4.498251 4.724051 5.123253 0.000000 16 H 2.977815 4.619809 4.595515 5.273313 1.090928 17 H 2.260549 4.220113 4.586809 4.635851 1.088722 18 H 3.826489 5.548693 5.807676 6.156575 1.091987 19 O 3.364380 4.262552 4.869356 4.939107 2.418159 20 H 4.113586 5.196157 5.784449 5.838279 2.587145 21 O 3.363421 1.448338 2.007209 2.052227 5.358253 22 O 3.852584 2.275398 3.136650 2.441241 5.827740 16 17 18 19 20 16 H 0.000000 17 H 1.772430 0.000000 18 H 1.763365 1.763107 0.000000 19 O 3.366913 2.640089 2.728335 0.000000 20 H 3.602972 2.886973 2.491039 0.957963 0.000000 21 O 5.592386 5.221666 6.337324 4.520127 5.474386 22 O 6.263954 5.557059 6.719178 4.579826 5.483257 21 22 21 O 0.000000 22 O 1.301647 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.053168 -1.789750 -1.301556 2 6 0 -2.518065 -0.846590 -1.016146 3 1 0 -2.670526 -0.245819 -1.913661 4 1 0 -3.499562 -1.061770 -0.587946 5 6 0 -1.642660 -0.110384 -0.004637 6 6 0 -0.254744 0.122102 -0.606548 7 1 0 -0.372094 0.709307 -1.521659 8 1 0 0.142174 -0.851089 -0.901181 9 6 0 0.742129 0.807172 0.320338 10 1 0 0.820432 0.259465 1.259200 11 1 0 0.410967 1.818757 0.564888 12 6 0 2.121880 0.935728 -0.289487 13 1 0 2.092417 1.401985 -1.274769 14 1 0 2.802177 1.485334 0.359242 15 6 0 -2.312530 1.195743 0.419508 16 1 0 -2.397591 1.884043 -0.422592 17 1 0 -1.749811 1.681763 1.214774 18 1 0 -3.319894 0.999718 0.792638 19 8 0 -1.430479 -0.937839 1.138746 20 1 0 -2.279119 -1.138094 1.535484 21 8 0 2.724913 -0.356575 -0.542444 22 8 0 3.112757 -0.927644 0.561069 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0658562 0.7539276 0.7237069 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5156434526 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.5012085666 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000616 -0.000056 0.000031 Ang= -0.07 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) = -462.045442543 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0059 = 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 -0.000000999 0.000009425 0.000003225 2 6 -0.000003112 -0.000010737 -0.000000691 3 1 0.000000234 -0.000005996 -0.000002023 4 1 0.000009205 -0.000000411 -0.000008456 5 6 -0.000000923 0.000053216 -0.000048686 6 6 -0.000015423 -0.000000590 0.000023261 7 1 0.000001261 -0.000007868 -0.000000198 8 1 0.000002658 0.000005998 -0.000002737 9 6 0.000018981 -0.000004563 -0.000021190 10 1 -0.000004436 0.000005971 0.000005017 11 1 -0.000003018 -0.000010658 0.000007405 12 6 -0.000005313 0.000038064 0.000006172 13 1 0.000004029 0.000001022 0.000004730 14 1 -0.000002726 -0.000012862 -0.000006737 15 6 0.000012649 -0.000015562 0.000011630 16 1 -0.000003454 -0.000002546 0.000004840 17 1 -0.000011004 0.000003355 -0.000008494 18 1 0.000000988 0.000005690 -0.000002461 19 8 -0.000021830 -0.000063148 0.000020678 20 1 0.000022246 0.000028175 0.000011918 21 8 0.000025332 -0.000059930 0.000091411 22 8 -0.000025347 0.000043955 -0.000088615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091411 RMS 0.000024477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102654 RMS 0.000012414 Search for a local minimum. Step number 7 out of a maximum of 120 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= -3.01D-07 DEPred=-2.42D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.09D-03 DXMaxT set to 3.50D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00164 0.00275 0.00288 0.00388 0.00411 Eigenvalues --- 0.00516 0.00813 0.03467 0.03553 0.04371 Eigenvalues --- 0.04798 0.04906 0.04961 0.05362 0.05464 Eigenvalues --- 0.05511 0.05557 0.05573 0.06531 0.06745 Eigenvalues --- 0.08454 0.08692 0.11798 0.12286 0.12426 Eigenvalues --- 0.14085 0.15866 0.15995 0.15999 0.16000 Eigenvalues --- 0.16044 0.16072 0.16364 0.16696 0.17037 Eigenvalues --- 0.21890 0.22375 0.24280 0.27079 0.28750 Eigenvalues --- 0.28849 0.29726 0.31269 0.31748 0.33887 Eigenvalues --- 0.34011 0.34038 0.34081 0.34151 0.34166 Eigenvalues --- 0.34219 0.34320 0.34352 0.34514 0.34639 Eigenvalues --- 0.35002 0.37560 0.39568 0.54157 0.70901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.37451472D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62428 -0.66214 0.01906 0.01640 0.00240 Iteration 1 RMS(Cart)= 0.00091323 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 -0.00001 -0.00006 0.00001 -0.00005 2.05892 R2 2.06119 0.00000 -0.00004 0.00003 -0.00001 2.06118 R3 2.06404 -0.00001 -0.00005 0.00000 -0.00005 2.06399 R4 2.88546 0.00001 -0.00001 -0.00002 -0.00003 2.88543 R5 2.89237 -0.00001 -0.00005 0.00003 -0.00002 2.89235 R6 2.88738 -0.00001 -0.00005 -0.00003 -0.00008 2.88731 R7 2.69710 0.00005 0.00004 0.00007 0.00010 2.69720 R8 2.06665 0.00000 -0.00007 0.00003 -0.00004 2.06661 R9 2.06271 0.00000 -0.00005 0.00003 -0.00002 2.06268 R10 2.87971 0.00000 -0.00002 0.00000 -0.00002 2.87968 R11 2.05935 0.00000 -0.00008 0.00006 -0.00002 2.05932 R12 2.06385 -0.00001 -0.00005 0.00001 -0.00004 2.06381 R13 2.86100 0.00000 -0.00004 -0.00002 -0.00006 2.86094 R14 2.06062 0.00000 -0.00004 0.00003 -0.00001 2.06061 R15 2.05774 -0.00001 -0.00006 0.00001 -0.00006 2.05768 R16 2.73696 0.00001 0.00001 0.00000 0.00001 2.73698 R17 2.06156 -0.00001 -0.00005 0.00002 -0.00004 2.06152 R18 2.05739 -0.00001 -0.00004 0.00000 -0.00004 2.05735 R19 2.06356 0.00000 -0.00005 0.00004 -0.00001 2.06355 R20 1.81029 -0.00002 -0.00006 0.00001 -0.00004 1.81024 R21 2.45976 -0.00010 0.00020 -0.00017 0.00003 2.45979 A1 1.89746 0.00000 0.00002 0.00000 0.00002 1.89748 A2 1.89186 0.00000 -0.00006 0.00000 -0.00006 1.89181 A3 1.92439 -0.00001 0.00003 -0.00009 -0.00005 1.92434 A4 1.88125 0.00000 0.00003 0.00004 0.00007 1.88133 A5 1.93871 0.00001 0.00000 0.00004 0.00003 1.93874 A6 1.92886 0.00001 -0.00003 0.00001 -0.00001 1.92885 A7 1.90986 -0.00001 0.00004 -0.00004 -0.00001 1.90985 A8 1.92272 0.00001 0.00007 -0.00004 0.00003 1.92274 A9 1.91389 0.00000 -0.00002 -0.00010 -0.00012 1.91377 A10 1.95721 0.00000 -0.00005 0.00011 0.00006 1.95727 A11 1.84242 0.00000 -0.00008 0.00007 -0.00001 1.84241 A12 1.91600 0.00000 0.00004 0.00001 0.00005 1.91605 A13 1.88949 -0.00001 -0.00002 0.00001 -0.00001 1.88948 A14 1.87598 0.00000 -0.00004 0.00001 -0.00003 1.87595 A15 2.00676 0.00001 0.00000 0.00006 0.00007 2.00683 A16 1.86698 0.00000 0.00006 -0.00008 -0.00002 1.86696 A17 1.91534 0.00000 0.00000 -0.00001 -0.00001 1.91533 A18 1.90405 -0.00001 -0.00001 0.00000 0.00000 1.90405 A19 1.92312 0.00000 -0.00002 0.00000 -0.00002 1.92310 A20 1.93289 0.00000 -0.00003 0.00003 0.00000 1.93289 A21 1.97072 0.00000 0.00004 -0.00006 -0.00002 1.97070 A22 1.86962 0.00000 0.00007 -0.00006 0.00001 1.86963 A23 1.90098 0.00000 -0.00010 0.00011 0.00000 1.90098 A24 1.86281 0.00000 0.00004 -0.00001 0.00003 1.86284 A25 1.95588 0.00000 -0.00006 0.00008 0.00002 1.95590 A26 1.95223 0.00001 0.00011 -0.00003 0.00008 1.95231 A27 1.95415 -0.00001 0.00007 -0.00009 -0.00002 1.95413 A28 1.91705 0.00000 -0.00002 0.00000 -0.00002 1.91702 A29 1.80798 0.00000 -0.00008 0.00006 -0.00002 1.80796 A30 1.86950 0.00000 -0.00003 0.00000 -0.00004 1.86946 A31 1.93826 0.00000 -0.00003 -0.00002 -0.00005 1.93820 A32 1.93668 0.00001 0.00003 0.00004 0.00007 1.93675 A33 1.92393 0.00000 -0.00002 0.00005 0.00004 1.92396 A34 1.89916 -0.00001 -0.00001 -0.00002 -0.00003 1.89913 A35 1.88083 -0.00001 -0.00003 -0.00006 -0.00009 1.88074 A36 1.88320 -0.00001 0.00006 0.00000 0.00006 1.88326 A37 1.89787 0.00001 -0.00005 0.00007 0.00002 1.89789 A38 1.94707 0.00000 -0.00010 0.00002 -0.00007 1.94699 D1 1.00591 0.00000 -0.00015 0.00002 -0.00014 1.00577 D2 -3.11785 0.00000 -0.00014 0.00009 -0.00005 -3.11791 D3 -1.00726 0.00000 -0.00007 0.00002 -0.00005 -1.00731 D4 -1.09874 0.00000 -0.00019 0.00005 -0.00015 -1.09889 D5 1.06068 0.00000 -0.00019 0.00012 -0.00006 1.06062 D6 -3.11191 0.00000 -0.00011 0.00005 -0.00006 -3.11197 D7 3.09718 0.00000 -0.00022 -0.00003 -0.00025 3.09692 D8 -1.02659 0.00000 -0.00021 0.00004 -0.00017 -1.02675 D9 1.08401 0.00000 -0.00014 -0.00003 -0.00017 1.08384 D10 1.02987 0.00000 -0.00055 -0.00038 -0.00093 1.02894 D11 -0.98119 0.00000 -0.00059 -0.00030 -0.00088 -0.98208 D12 -3.10484 0.00000 -0.00055 -0.00035 -0.00090 -3.10574 D13 -1.10911 0.00000 -0.00063 -0.00037 -0.00100 -1.11011 D14 -3.12017 0.00000 -0.00067 -0.00029 -0.00095 -3.12112 D15 1.03937 0.00000 -0.00063 -0.00034 -0.00097 1.03840 D16 3.08826 0.00000 -0.00060 -0.00048 -0.00108 3.08719 D17 1.07720 0.00000 -0.00063 -0.00040 -0.00103 1.07617 D18 -1.04644 0.00000 -0.00060 -0.00045 -0.00105 -1.04749 D19 -1.12759 0.00000 0.00006 -0.00006 0.00000 -1.12758 D20 3.04082 0.00000 0.00007 -0.00005 0.00003 3.04085 D21 0.95564 0.00000 -0.00001 -0.00011 -0.00011 0.95553 D22 1.00408 0.00000 0.00012 -0.00007 0.00005 1.00413 D23 -1.11070 0.00000 0.00014 -0.00006 0.00008 -1.11062 D24 3.08731 0.00000 0.00005 -0.00012 -0.00007 3.08724 D25 3.04627 0.00000 0.00002 0.00009 0.00011 3.04638 D26 0.93149 0.00000 0.00003 0.00010 0.00013 0.93162 D27 -1.15369 0.00000 -0.00005 0.00004 -0.00001 -1.15370 D28 -1.05172 -0.00002 -0.00253 -0.00229 -0.00482 -1.05654 D29 -3.10741 -0.00001 -0.00253 -0.00222 -0.00475 -3.11216 D30 1.06293 -0.00002 -0.00244 -0.00240 -0.00484 1.05809 D31 0.94880 0.00000 -0.00033 -0.00001 -0.00034 0.94846 D32 -1.11660 0.00001 -0.00039 0.00005 -0.00034 -1.11694 D33 3.07872 0.00000 -0.00045 0.00008 -0.00036 3.07836 D34 3.08342 0.00000 -0.00035 0.00003 -0.00031 3.08310 D35 1.01802 0.00001 -0.00041 0.00009 -0.00032 1.01770 D36 -1.06985 0.00000 -0.00046 0.00013 -0.00033 -1.07018 D37 -1.15954 -0.00001 -0.00028 -0.00006 -0.00035 -1.15989 D38 3.05824 0.00000 -0.00034 -0.00001 -0.00035 3.05789 D39 0.97038 0.00000 -0.00039 0.00003 -0.00037 0.97001 D40 0.91389 0.00000 -0.00036 0.00006 -0.00030 0.91359 D41 3.07558 0.00000 -0.00035 0.00009 -0.00026 3.07533 D42 -1.10899 0.00000 -0.00027 -0.00001 -0.00027 -1.10927 D43 3.05620 0.00000 -0.00042 0.00009 -0.00033 3.05587 D44 -1.06529 0.00001 -0.00041 0.00012 -0.00029 -1.06558 D45 1.03332 0.00000 -0.00033 0.00003 -0.00030 1.03301 D46 -1.21392 0.00000 -0.00037 0.00007 -0.00030 -1.21422 D47 0.94778 0.00000 -0.00036 0.00010 -0.00026 0.94752 D48 3.04638 0.00000 -0.00028 0.00000 -0.00027 3.04611 D49 -1.28323 -0.00001 0.00030 -0.00016 0.00014 -1.28309 D50 2.88909 0.00000 0.00039 -0.00024 0.00015 2.88924 D51 0.86296 0.00000 0.00046 -0.00026 0.00020 0.86316 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004208 0.001800 NO RMS Displacement 0.000913 0.001200 YES Predicted change in Energy=-1.308556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.042864 -1.869552 -1.214147 2 6 0 -2.514410 -0.914683 -0.984033 3 1 0 -2.660448 -0.363366 -1.913770 4 1 0 -3.499145 -1.111291 -0.554411 5 6 0 -1.652048 -0.121591 -0.004866 6 6 0 -0.259153 0.084628 -0.604818 7 1 0 -0.369800 0.620734 -1.551556 8 1 0 0.144863 -0.901175 -0.842278 9 6 0 0.725424 0.823764 0.293204 10 1 0 0.796376 0.328373 1.261244 11 1 0 0.387679 1.845606 0.478927 12 6 0 2.110749 0.925242 -0.308965 13 1 0 2.089416 1.336695 -1.318563 14 1 0 2.782152 1.512695 0.315355 15 6 0 -2.331278 1.202232 0.342426 16 1 0 -2.410724 1.844178 -0.536025 17 1 0 -1.778451 1.732586 1.115977 18 1 0 -3.341538 1.021890 0.715622 19 8 0 -1.447979 -0.886034 1.183059 20 1 0 -2.299393 -1.064989 1.583957 21 8 0 2.721673 -0.376137 -0.484716 22 8 0 3.100416 -0.884113 0.652317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089533 0.000000 3 H 1.771857 1.090729 0.000000 4 H 1.769454 1.092215 1.763707 0.000000 5 C 2.161126 1.526902 2.172381 2.166396 0.000000 6 C 2.715092 2.495718 2.771330 3.454028 1.530564 7 H 3.019025 2.697951 2.519269 3.713086 2.141834 8 H 2.421196 2.663083 3.050754 3.661395 2.130235 9 C 4.146020 3.892307 4.212380 4.723333 2.575833 10 H 4.361161 4.189005 4.744349 4.880650 2.792899 11 H 4.751468 4.263985 4.460452 4.991837 2.874788 12 C 5.087507 5.023259 5.196174 5.973158 3.917522 13 H 5.231315 5.135740 5.079929 6.148868 4.225038 14 H 6.087672 5.969433 6.173369 6.862688 4.736619 15 C 3.455714 2.504867 2.765840 2.742374 1.527898 16 H 3.793015 2.796923 2.614153 3.149571 2.173009 17 H 4.298231 3.458281 3.788179 3.720029 2.170308 18 H 3.710930 2.706157 3.049020 2.487626 2.163569 19 O 2.658532 2.415446 3.366543 2.697559 1.427299 20 H 2.922758 2.581355 3.585628 2.452379 1.957911 21 O 5.046105 5.287335 5.568625 6.264494 4.407322 22 O 5.559506 5.848491 6.327996 6.712825 4.857906 6 7 8 9 10 6 C 0.000000 7 H 1.093602 0.000000 8 H 1.091524 1.756178 0.000000 9 C 1.523863 2.154966 2.145177 0.000000 10 H 2.157717 3.058968 2.522115 1.089746 0.000000 11 H 2.166550 2.489367 3.057671 1.092121 1.755292 12 C 2.531915 2.791036 2.735860 1.513945 2.132929 13 H 2.755518 2.571892 3.002698 2.172870 3.056807 14 H 3.483623 3.770378 3.757948 2.169157 2.498125 15 C 2.537718 2.787956 3.458196 3.080437 3.374919 16 H 2.780289 2.587177 3.763214 3.400631 3.976598 17 H 2.825804 3.215003 3.804024 2.787886 2.936435 18 H 3.481827 3.759288 4.275538 4.093638 4.230958 19 O 2.356268 3.303171 2.576697 2.904984 2.553044 20 H 3.205454 4.049251 3.447875 3.792486 3.410189 21 O 3.018618 3.418934 2.653953 2.455592 2.692857 22 O 3.715583 4.377673 3.312008 2.947269 2.673858 11 12 13 14 15 11 H 0.000000 12 C 2.106375 0.000000 13 H 2.527028 1.090430 0.000000 14 H 2.423032 1.088879 1.783409 0.000000 15 C 2.797372 4.498070 4.724351 5.122917 0.000000 16 H 2.976775 4.619493 4.595776 5.272635 1.090909 17 H 2.260692 4.219970 4.587386 4.635563 1.088703 18 H 3.826434 5.548563 5.807949 6.156353 1.091982 19 O 3.365606 4.262793 4.869476 4.939718 2.418209 20 H 4.112544 5.195529 5.783974 5.837457 2.585094 21 O 3.363373 1.448345 2.007198 2.052184 5.357959 22 O 3.852321 2.275362 3.136635 2.441214 5.826849 16 17 18 19 20 16 H 0.000000 17 H 1.772381 0.000000 18 H 1.763290 1.763126 0.000000 19 O 3.366925 2.640243 2.728413 0.000000 20 H 3.601385 2.883888 2.489004 0.957940 0.000000 21 O 5.592310 5.221116 6.337020 4.519676 5.474033 22 O 6.263257 5.555668 6.718306 4.579257 5.482574 21 22 21 O 0.000000 22 O 1.301664 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.053738 -1.788139 -1.303449 2 6 0 -2.518440 -0.845287 -1.016803 3 1 0 -2.671128 -0.243445 -1.913553 4 1 0 -3.499763 -1.060927 -0.588506 5 6 0 -1.642613 -0.110430 -0.004705 6 6 0 -0.254808 0.122395 -0.606714 7 1 0 -0.372350 0.709829 -1.521629 8 1 0 0.142148 -0.850661 -0.901692 9 6 0 0.742162 0.807293 0.320174 10 1 0 0.820416 0.259517 1.258985 11 1 0 0.411127 1.818881 0.564783 12 6 0 2.121879 0.935687 -0.289683 13 1 0 2.092429 1.401712 -1.275072 14 1 0 2.802247 1.485378 0.358852 15 6 0 -2.312071 1.195296 0.421179 16 1 0 -2.397231 1.884554 -0.420102 17 1 0 -1.749055 1.680324 1.216813 18 1 0 -3.319403 0.999083 0.794284 19 8 0 -1.430332 -0.939414 1.137620 20 1 0 -2.278544 -1.136418 1.536839 21 8 0 2.724852 -0.356705 -0.542369 22 8 0 3.112504 -0.927558 0.561344 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0657427 0.7539625 0.7237591 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5200541345 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.5056186866 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 -0.000023 0.000025 Ang= -0.03 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) = -462.045442713 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0059 = 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 0.000005159 -0.000003020 -0.000001250 2 6 -0.000009701 -0.000007095 -0.000005197 3 1 -0.000001889 -0.000002044 -0.000009060 4 1 -0.000000521 -0.000000977 -0.000003673 5 6 0.000002929 0.000025101 -0.000017191 6 6 -0.000016218 -0.000000543 0.000030794 7 1 -0.000000541 -0.000001668 -0.000010512 8 1 0.000002014 -0.000003897 -0.000005592 9 6 0.000009663 -0.000010535 -0.000022148 10 1 -0.000002194 0.000002333 0.000015598 11 1 -0.000006957 0.000003685 0.000009308 12 6 0.000002138 0.000023657 -0.000016077 13 1 0.000001724 0.000004381 0.000002033 14 1 0.000004041 -0.000001290 0.000007682 15 6 0.000012520 -0.000014073 0.000002901 16 1 -0.000003031 0.000005746 -0.000003598 17 1 -0.000003759 0.000008618 0.000003128 18 1 -0.000006335 0.000002098 0.000001553 19 8 0.000009777 -0.000021031 0.000003595 20 1 -0.000001779 0.000010113 0.000009376 21 8 0.000028078 -0.000062234 0.000112868 22 8 -0.000025117 0.000042674 -0.000104538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112868 RMS 0.000023592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115989 RMS 0.000012458 Search for a local minimum. Step number 8 out of a maximum of 120 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= -1.69D-07 DEPred=-1.31D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.95D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00169 0.00274 0.00284 0.00306 0.00408 Eigenvalues --- 0.00472 0.00782 0.03467 0.03556 0.04367 Eigenvalues --- 0.04790 0.04844 0.04961 0.05371 0.05466 Eigenvalues --- 0.05503 0.05553 0.05573 0.06535 0.06771 Eigenvalues --- 0.08447 0.08700 0.11819 0.12304 0.12413 Eigenvalues --- 0.14138 0.15843 0.15993 0.15995 0.16002 Eigenvalues --- 0.16067 0.16075 0.16356 0.16447 0.17112 Eigenvalues --- 0.21857 0.22432 0.24197 0.27439 0.28741 Eigenvalues --- 0.28879 0.29726 0.31327 0.31831 0.33896 Eigenvalues --- 0.33998 0.34044 0.34088 0.34158 0.34168 Eigenvalues --- 0.34221 0.34326 0.34327 0.34523 0.34620 Eigenvalues --- 0.36388 0.37874 0.39188 0.53925 0.69174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.57592222D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85416 -1.08622 0.09479 0.12077 0.01650 Iteration 1 RMS(Cart)= 0.00061859 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00000 -0.00003 0.00003 0.00000 2.05892 R2 2.06118 0.00001 0.00000 0.00002 0.00002 2.06120 R3 2.06399 0.00000 -0.00004 0.00002 -0.00002 2.06396 R4 2.88543 0.00002 0.00002 0.00004 0.00006 2.88549 R5 2.89235 -0.00001 -0.00003 -0.00004 -0.00007 2.89227 R6 2.88731 0.00000 -0.00002 -0.00004 -0.00006 2.88725 R7 2.69720 0.00002 0.00011 -0.00002 0.00009 2.69729 R8 2.06661 0.00001 -0.00001 0.00003 0.00002 2.06662 R9 2.06268 0.00001 -0.00001 0.00002 0.00001 2.06269 R10 2.87968 0.00001 0.00000 0.00000 0.00001 2.87969 R11 2.05932 0.00001 0.00001 0.00001 0.00003 2.05935 R12 2.06381 0.00001 -0.00003 0.00004 0.00002 2.06383 R13 2.86094 0.00001 -0.00001 0.00001 0.00000 2.86094 R14 2.06061 0.00000 -0.00001 0.00000 0.00000 2.06061 R15 2.05768 0.00001 -0.00003 0.00003 0.00000 2.05768 R16 2.73698 0.00002 0.00001 0.00009 0.00010 2.73707 R17 2.06152 0.00001 -0.00002 0.00003 0.00001 2.06153 R18 2.05735 0.00000 -0.00003 0.00004 0.00001 2.05736 R19 2.06355 0.00001 0.00000 0.00002 0.00002 2.06357 R20 1.81024 0.00000 -0.00004 0.00004 -0.00001 1.81024 R21 2.45979 -0.00012 -0.00020 0.00002 -0.00019 2.45960 A1 1.89748 0.00000 -0.00003 0.00000 -0.00002 1.89746 A2 1.89181 0.00000 -0.00002 0.00000 -0.00002 1.89179 A3 1.92434 -0.00001 -0.00007 -0.00001 -0.00009 1.92425 A4 1.88133 0.00000 0.00002 0.00002 0.00003 1.88136 A5 1.93874 0.00001 0.00006 0.00000 0.00007 1.93881 A6 1.92885 0.00000 0.00004 -0.00002 0.00003 1.92888 A7 1.90985 0.00000 -0.00004 0.00004 0.00000 1.90985 A8 1.92274 0.00000 0.00005 0.00002 0.00007 1.92282 A9 1.91377 0.00000 -0.00006 0.00001 -0.00005 1.91371 A10 1.95727 0.00000 0.00006 -0.00001 0.00005 1.95732 A11 1.84241 0.00000 -0.00002 -0.00006 -0.00009 1.84233 A12 1.91605 0.00000 0.00001 0.00000 0.00001 1.91606 A13 1.88948 -0.00001 -0.00003 0.00000 -0.00003 1.88944 A14 1.87595 0.00000 0.00002 -0.00002 0.00000 1.87595 A15 2.00683 0.00001 0.00010 -0.00002 0.00008 2.00691 A16 1.86696 0.00000 -0.00008 0.00000 -0.00008 1.86688 A17 1.91533 0.00000 0.00001 0.00003 0.00003 1.91536 A18 1.90405 0.00000 -0.00002 0.00001 -0.00001 1.90404 A19 1.92310 0.00000 -0.00001 0.00000 -0.00001 1.92309 A20 1.93289 0.00000 -0.00001 0.00001 0.00000 1.93289 A21 1.97070 0.00000 0.00000 0.00002 0.00003 1.97073 A22 1.86963 0.00000 -0.00009 -0.00001 -0.00010 1.86953 A23 1.90098 0.00000 0.00005 -0.00003 0.00002 1.90100 A24 1.86284 0.00000 0.00004 0.00001 0.00006 1.86289 A25 1.95590 0.00000 0.00003 -0.00002 0.00001 1.95591 A26 1.95231 0.00000 0.00006 -0.00003 0.00004 1.95234 A27 1.95413 -0.00001 -0.00007 -0.00002 -0.00008 1.95404 A28 1.91702 0.00000 -0.00001 0.00004 0.00003 1.91705 A29 1.80796 0.00000 0.00000 0.00007 0.00007 1.80802 A30 1.86946 0.00000 -0.00003 -0.00003 -0.00005 1.86941 A31 1.93820 0.00000 -0.00002 0.00000 -0.00001 1.93819 A32 1.93675 0.00001 0.00010 0.00002 0.00012 1.93687 A33 1.92396 0.00000 0.00004 -0.00003 0.00001 1.92397 A34 1.89913 -0.00001 -0.00004 0.00000 -0.00004 1.89909 A35 1.88074 0.00000 -0.00008 0.00000 -0.00008 1.88067 A36 1.88326 -0.00001 -0.00001 0.00001 0.00000 1.88326 A37 1.89789 0.00000 0.00008 -0.00011 -0.00003 1.89786 A38 1.94699 0.00002 -0.00003 0.00013 0.00010 1.94709 D1 1.00577 0.00000 -0.00002 0.00007 0.00005 1.00582 D2 -3.11791 0.00000 0.00006 0.00010 0.00015 -3.11775 D3 -1.00731 0.00000 0.00007 0.00011 0.00018 -1.00713 D4 -1.09889 0.00000 0.00002 0.00007 0.00009 -1.09880 D5 1.06062 0.00000 0.00010 0.00010 0.00019 1.06082 D6 -3.11197 0.00000 0.00011 0.00011 0.00022 -3.11175 D7 3.09692 0.00000 -0.00007 0.00005 -0.00001 3.09691 D8 -1.02675 0.00000 0.00001 0.00008 0.00009 -1.02666 D9 1.08384 0.00000 0.00002 0.00010 0.00012 1.08396 D10 1.02894 0.00000 -0.00026 0.00029 0.00003 1.02897 D11 -0.98208 0.00000 -0.00016 0.00031 0.00015 -0.98193 D12 -3.10574 0.00000 -0.00021 0.00032 0.00011 -3.10563 D13 -1.11011 0.00000 -0.00033 0.00025 -0.00009 -1.11019 D14 -3.12112 0.00000 -0.00024 0.00026 0.00002 -3.12110 D15 1.03840 0.00000 -0.00029 0.00027 -0.00002 1.03838 D16 3.08719 0.00000 -0.00036 0.00029 -0.00007 3.08711 D17 1.07617 0.00000 -0.00027 0.00030 0.00004 1.07621 D18 -1.04749 0.00000 -0.00031 0.00031 0.00000 -1.04750 D19 -1.12758 0.00000 0.00016 -0.00004 0.00012 -1.12747 D20 3.04085 0.00000 0.00015 -0.00005 0.00010 3.04095 D21 0.95553 0.00000 0.00008 -0.00006 0.00002 0.95555 D22 1.00413 0.00000 0.00018 0.00002 0.00020 1.00433 D23 -1.11062 0.00000 0.00017 0.00001 0.00018 -1.11044 D24 3.08724 0.00000 0.00009 0.00001 0.00010 3.08734 D25 3.04638 0.00000 0.00019 -0.00006 0.00013 3.04650 D26 0.93162 0.00000 0.00018 -0.00007 0.00011 0.93173 D27 -1.15370 0.00000 0.00011 -0.00008 0.00003 -1.15367 D28 -1.05654 -0.00001 -0.00259 -0.00053 -0.00312 -1.05966 D29 -3.11216 -0.00001 -0.00249 -0.00055 -0.00304 -3.11520 D30 1.05809 -0.00001 -0.00255 -0.00050 -0.00305 1.05504 D31 0.94846 0.00000 0.00013 0.00025 0.00038 0.94884 D32 -1.11694 0.00000 0.00025 0.00026 0.00051 -1.11643 D33 3.07836 0.00000 0.00019 0.00023 0.00042 3.07878 D34 3.08310 0.00000 0.00016 0.00026 0.00042 3.08352 D35 1.01770 0.00001 0.00028 0.00027 0.00055 1.01825 D36 -1.07018 0.00000 0.00022 0.00024 0.00046 -1.06973 D37 -1.15989 0.00000 0.00006 0.00027 0.00033 -1.15955 D38 3.05789 0.00000 0.00018 0.00029 0.00046 3.05836 D39 0.97001 0.00000 0.00012 0.00025 0.00037 0.97038 D40 0.91359 0.00000 0.00009 0.00020 0.00029 0.91388 D41 3.07533 0.00000 0.00015 0.00021 0.00036 3.07568 D42 -1.10927 0.00000 0.00011 0.00014 0.00026 -1.10901 D43 3.05587 0.00000 0.00012 0.00019 0.00032 3.05618 D44 -1.06558 0.00000 0.00018 0.00020 0.00038 -1.06520 D45 1.03301 0.00000 0.00014 0.00014 0.00028 1.03329 D46 -1.21422 0.00000 0.00007 0.00017 0.00024 -1.21398 D47 0.94752 0.00000 0.00013 0.00018 0.00030 0.94782 D48 3.04611 0.00000 0.00009 0.00011 0.00020 3.04631 D49 -1.28309 -0.00001 -0.00039 -0.00044 -0.00083 -1.28392 D50 2.88924 0.00000 -0.00040 -0.00044 -0.00084 2.88840 D51 0.86316 -0.00001 -0.00037 -0.00050 -0.00088 0.86229 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004141 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-4.779023D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.042771 -1.869694 -1.214152 2 6 0 -2.514373 -0.914798 -0.984269 3 1 0 -2.660197 -0.363616 -1.914132 4 1 0 -3.499182 -1.111373 -0.554832 5 6 0 -1.652141 -0.121661 -0.004976 6 6 0 -0.259169 0.084472 -0.604683 7 1 0 -0.369667 0.620563 -1.551457 8 1 0 0.144795 -0.901354 -0.842156 9 6 0 0.725409 0.823492 0.293440 10 1 0 0.796507 0.327846 1.261354 11 1 0 0.387491 1.845213 0.479569 12 6 0 2.110663 0.925359 -0.308824 13 1 0 2.089212 1.337375 -1.318188 14 1 0 2.782158 1.512425 0.315757 15 6 0 -2.331361 1.202137 0.342296 16 1 0 -2.410817 1.844061 -0.536175 17 1 0 -1.778621 1.732595 1.115845 18 1 0 -3.341661 1.021808 0.715418 19 8 0 -1.448192 -0.886195 1.182966 20 1 0 -2.299453 -1.062798 1.585222 21 8 0 2.721561 -0.375994 -0.485288 22 8 0 3.101325 -0.884172 0.651201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089533 0.000000 3 H 1.771851 1.090738 0.000000 4 H 1.769432 1.092203 1.763727 0.000000 5 C 2.161092 1.526934 2.172464 2.166433 0.000000 6 C 2.715042 2.495711 2.771349 3.454014 1.530526 7 H 3.019012 2.697925 2.519260 3.713048 2.141784 8 H 2.421055 2.662997 3.050619 3.661316 2.130205 9 C 4.145950 3.892349 4.212473 4.723392 2.575870 10 H 4.361056 4.189142 4.744537 4.880863 2.793120 11 H 4.751357 4.263953 4.460620 4.991754 2.874625 12 C 5.087529 5.023282 5.196111 5.973203 3.917559 13 H 5.231577 5.135833 5.079902 6.148921 4.225048 14 H 6.087634 5.969483 6.173424 6.862759 4.736677 15 C 3.455714 2.504932 2.766078 2.742439 1.527867 16 H 3.793032 2.796930 2.614344 3.149520 2.172976 17 H 4.298273 3.458396 3.788409 3.720168 2.170369 18 H 3.710949 2.706249 3.049316 2.487731 2.163555 19 O 2.658377 2.415465 3.366610 2.697629 1.427345 20 H 2.924630 2.582708 3.586707 2.453882 1.957928 21 O 5.045913 5.287183 5.568220 6.264444 4.407341 22 O 5.559903 5.849083 6.328274 6.713630 4.858748 6 7 8 9 10 6 C 0.000000 7 H 1.093611 0.000000 8 H 1.091528 1.756135 0.000000 9 C 1.523867 2.154998 2.145177 0.000000 10 H 2.157725 3.059011 2.521986 1.089760 0.000000 11 H 2.166559 2.489603 3.057693 1.092129 1.755245 12 C 2.531941 2.790891 2.736048 1.513945 2.132953 13 H 2.755676 2.571832 3.003210 2.172874 3.056840 14 H 3.483666 3.770399 3.758028 2.169180 2.498037 15 C 2.537701 2.787969 3.458172 3.080519 3.375294 16 H 2.780366 2.587284 3.763254 3.400843 3.977052 17 H 2.825821 3.215007 3.804075 2.788007 2.936967 18 H 3.481814 3.759318 4.275508 4.093709 4.231319 19 O 2.356196 3.303121 2.576618 2.904966 2.553177 20 H 3.205413 4.049264 3.448562 3.791646 3.409362 21 O 3.018449 3.418411 2.653880 2.455567 2.692951 22 O 3.715971 4.377639 3.312323 2.947726 2.674596 11 12 13 14 15 11 H 0.000000 12 C 2.106423 0.000000 13 H 2.526991 1.090427 0.000000 14 H 2.423223 1.088878 1.783422 0.000000 15 C 2.797238 4.498015 4.724083 5.122993 0.000000 16 H 2.976955 4.619468 4.595491 5.272832 1.090913 17 H 2.260435 4.219934 4.587030 4.635657 1.088708 18 H 3.826251 5.548533 5.807713 6.156427 1.091992 19 O 3.365277 4.262935 4.869627 4.939766 2.418232 20 H 4.110798 5.195123 5.783684 5.836616 2.583760 21 O 3.363420 1.448397 2.007291 2.052187 5.357930 22 O 3.852778 2.275404 3.136580 2.440916 5.827709 16 17 18 19 20 16 H 0.000000 17 H 1.772362 0.000000 18 H 1.763252 1.763138 0.000000 19 O 3.366956 2.640407 2.728425 0.000000 20 H 3.600355 2.881979 2.487637 0.957937 0.000000 21 O 5.592186 5.221246 6.337051 4.519980 5.474422 22 O 6.263931 5.556729 6.719298 4.580490 5.483859 21 22 21 O 0.000000 22 O 1.301566 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.053561 -1.789406 -1.301885 2 6 0 -2.518350 -0.846262 -1.016345 3 1 0 -2.670750 -0.245345 -1.913777 4 1 0 -3.499785 -1.061484 -0.588125 5 6 0 -1.642743 -0.110466 -0.004692 6 6 0 -0.254808 0.121731 -0.606548 7 1 0 -0.372123 0.708340 -1.522032 8 1 0 0.142127 -0.851606 -0.900641 9 6 0 0.742080 0.807335 0.319915 10 1 0 0.820397 0.260143 1.259077 11 1 0 0.410850 1.818995 0.563998 12 6 0 2.121780 0.935587 -0.290009 13 1 0 2.092302 1.401288 -1.275547 14 1 0 2.802182 1.485455 0.358337 15 6 0 -2.312234 1.195611 0.419953 16 1 0 -2.397334 1.884101 -0.421967 17 1 0 -1.749375 1.681452 1.215210 18 1 0 -3.319638 0.999742 0.793072 19 8 0 -1.430679 -0.938526 1.138400 20 1 0 -2.278748 -1.132904 1.539199 21 8 0 2.724748 -0.356961 -0.542205 22 8 0 3.113320 -0.927011 0.561484 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0659611 0.7538601 0.7236787 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5129928855 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.4985577040 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000380 0.000006 -0.000019 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) = -462.045442793 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0059 = 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 0.000002766 -0.000002431 -0.000000549 2 6 -0.000003569 0.000000513 -0.000002828 3 1 0.000000306 0.000000629 -0.000003119 4 1 -0.000001815 -0.000000275 0.000000537 5 6 0.000009223 -0.000001870 0.000010952 6 6 0.000001037 0.000002218 0.000001732 7 1 0.000002376 0.000000529 -0.000005246 8 1 0.000002549 -0.000002273 -0.000002302 9 6 -0.000000397 -0.000008006 -0.000003523 10 1 -0.000001382 -0.000000165 0.000005832 11 1 0.000000047 0.000003268 0.000001197 12 6 0.000007256 0.000003986 -0.000004597 13 1 0.000002998 -0.000002032 -0.000000075 14 1 0.000000872 0.000001162 0.000007131 15 6 -0.000002462 -0.000001362 -0.000004099 16 1 -0.000001078 0.000002509 -0.000001886 17 1 -0.000000803 0.000001880 0.000001814 18 1 -0.000004376 0.000001265 0.000001197 19 8 -0.000001029 -0.000000019 -0.000005498 20 1 -0.000006030 -0.000002973 0.000006379 21 8 0.000003275 -0.000015177 0.000023349 22 8 -0.000009763 0.000018622 -0.000026399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026399 RMS 0.000006402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033898 RMS 0.000004376 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.05D-08 DEPred=-4.78D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.79D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00169 0.00264 0.00278 0.00290 0.00414 Eigenvalues --- 0.00454 0.00736 0.03471 0.03558 0.04394 Eigenvalues --- 0.04723 0.04812 0.04963 0.05378 0.05466 Eigenvalues --- 0.05498 0.05555 0.05576 0.06548 0.06847 Eigenvalues --- 0.08454 0.08723 0.11825 0.12310 0.12452 Eigenvalues --- 0.14262 0.15843 0.15990 0.15997 0.16003 Eigenvalues --- 0.16056 0.16112 0.16344 0.16410 0.17137 Eigenvalues --- 0.21826 0.22444 0.24188 0.27429 0.28801 Eigenvalues --- 0.28921 0.29732 0.31420 0.31833 0.33876 Eigenvalues --- 0.34008 0.34045 0.34094 0.34160 0.34166 Eigenvalues --- 0.34209 0.34324 0.34351 0.34531 0.34637 Eigenvalues --- 0.37164 0.37868 0.39352 0.53488 0.57979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.52566109D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96166 0.28817 -0.44625 0.17106 0.02536 Iteration 1 RMS(Cart)= 0.00018732 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R2 2.06120 0.00000 0.00001 0.00000 0.00001 2.06120 R3 2.06396 0.00000 0.00000 0.00000 0.00000 2.06397 R4 2.88549 0.00001 0.00000 0.00002 0.00002 2.88551 R5 2.89227 0.00001 0.00000 0.00002 0.00003 2.89230 R6 2.88725 0.00001 0.00000 0.00001 0.00001 2.88726 R7 2.69729 0.00000 0.00002 -0.00001 0.00001 2.69730 R8 2.06662 0.00000 0.00001 0.00000 0.00001 2.06664 R9 2.06269 0.00000 0.00001 0.00000 0.00001 2.06270 R10 2.87969 0.00000 0.00000 0.00000 0.00000 2.87969 R11 2.05935 0.00000 0.00002 -0.00001 0.00001 2.05936 R12 2.06383 0.00000 0.00000 0.00001 0.00001 2.06384 R13 2.86094 0.00001 0.00000 0.00002 0.00002 2.86096 R14 2.06061 0.00000 0.00001 -0.00001 0.00000 2.06061 R15 2.05768 0.00000 0.00000 0.00001 0.00001 2.05769 R16 2.73707 0.00000 0.00000 0.00001 0.00000 2.73708 R17 2.06153 0.00000 0.00001 0.00000 0.00001 2.06153 R18 2.05736 0.00000 0.00000 0.00001 0.00001 2.05737 R19 2.06357 0.00000 0.00001 0.00000 0.00001 2.06358 R20 1.81024 0.00001 0.00000 0.00001 0.00001 1.81025 R21 2.45960 -0.00003 -0.00008 0.00002 -0.00007 2.45954 A1 1.89746 0.00000 -0.00001 0.00000 0.00000 1.89745 A2 1.89179 0.00000 0.00001 0.00000 0.00001 1.89179 A3 1.92425 0.00000 -0.00002 0.00001 -0.00002 1.92423 A4 1.88136 0.00000 0.00000 0.00001 0.00001 1.88137 A5 1.93881 0.00000 0.00001 0.00000 0.00001 1.93882 A6 1.92888 0.00000 0.00001 -0.00001 0.00000 1.92888 A7 1.90985 0.00000 -0.00002 0.00000 -0.00002 1.90982 A8 1.92282 0.00000 0.00000 -0.00002 -0.00002 1.92279 A9 1.91371 0.00000 -0.00001 0.00000 -0.00002 1.91370 A10 1.95732 0.00000 0.00003 -0.00001 0.00002 1.95734 A11 1.84233 0.00000 0.00001 0.00002 0.00003 1.84236 A12 1.91606 0.00000 0.00000 0.00001 0.00001 1.91607 A13 1.88944 0.00000 0.00000 0.00001 0.00001 1.88945 A14 1.87595 0.00000 0.00001 0.00000 0.00001 1.87596 A15 2.00691 0.00000 0.00002 0.00001 0.00003 2.00694 A16 1.86688 0.00000 -0.00003 -0.00001 -0.00003 1.86685 A17 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A18 1.90404 0.00000 0.00000 -0.00001 -0.00001 1.90402 A19 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A20 1.93289 0.00000 0.00001 0.00000 0.00001 1.93289 A21 1.97073 0.00000 -0.00001 0.00002 0.00001 1.97074 A22 1.86953 0.00000 -0.00003 0.00001 -0.00003 1.86951 A23 1.90100 0.00000 0.00003 -0.00002 0.00002 1.90102 A24 1.86289 0.00000 0.00000 -0.00001 -0.00001 1.86288 A25 1.95591 0.00000 0.00002 0.00001 0.00003 1.95594 A26 1.95234 0.00000 -0.00001 0.00000 -0.00001 1.95233 A27 1.95404 -0.00001 -0.00003 -0.00001 -0.00004 1.95400 A28 1.91705 0.00000 0.00000 0.00003 0.00003 1.91708 A29 1.80802 0.00000 0.00001 -0.00002 -0.00001 1.80802 A30 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A31 1.93819 0.00000 0.00000 0.00001 0.00001 1.93820 A32 1.93687 0.00000 0.00002 0.00000 0.00002 1.93689 A33 1.92397 0.00000 0.00001 0.00000 0.00001 1.92398 A34 1.89909 0.00000 -0.00001 0.00000 -0.00001 1.89908 A35 1.88067 0.00000 -0.00001 0.00000 -0.00001 1.88065 A36 1.88326 0.00000 -0.00001 0.00000 -0.00002 1.88324 A37 1.89786 0.00001 0.00003 0.00000 0.00003 1.89789 A38 1.94709 -0.00001 0.00001 -0.00004 -0.00003 1.94706 D1 1.00582 0.00000 0.00002 0.00004 0.00006 1.00588 D2 -3.11775 0.00000 0.00004 0.00002 0.00006 -3.11769 D3 -1.00713 0.00000 0.00003 0.00002 0.00005 -1.00709 D4 -1.09880 0.00000 0.00004 0.00003 0.00008 -1.09872 D5 1.06082 0.00000 0.00006 0.00001 0.00007 1.06089 D6 -3.11175 0.00000 0.00004 0.00002 0.00006 -3.11169 D7 3.09691 0.00000 0.00003 0.00003 0.00006 3.09697 D8 -1.02666 0.00000 0.00004 0.00001 0.00006 -1.02660 D9 1.08396 0.00000 0.00003 0.00002 0.00004 1.08400 D10 1.02897 0.00000 0.00003 0.00000 0.00003 1.02900 D11 -0.98193 0.00000 0.00006 0.00000 0.00006 -0.98187 D12 -3.10563 0.00000 0.00004 0.00001 0.00005 -3.10558 D13 -1.11019 0.00000 0.00003 0.00003 0.00006 -1.11013 D14 -3.12110 0.00000 0.00006 0.00003 0.00009 -3.12101 D15 1.03838 0.00000 0.00004 0.00004 0.00008 1.03846 D16 3.08711 0.00000 0.00001 0.00000 0.00002 3.08713 D17 1.07621 0.00000 0.00004 0.00000 0.00005 1.07625 D18 -1.04750 0.00000 0.00003 0.00001 0.00004 -1.04746 D19 -1.12747 0.00000 0.00002 0.00000 0.00002 -1.12745 D20 3.04095 0.00000 0.00001 0.00000 0.00001 3.04096 D21 0.95555 0.00000 0.00001 0.00000 0.00001 0.95556 D22 1.00433 0.00000 0.00001 -0.00002 -0.00001 1.00432 D23 -1.11044 0.00000 0.00000 -0.00002 -0.00002 -1.11046 D24 3.08734 0.00000 0.00000 -0.00002 -0.00002 3.08733 D25 3.04650 0.00000 0.00004 0.00001 0.00005 3.04655 D26 0.93173 0.00000 0.00004 0.00001 0.00004 0.93177 D27 -1.15367 0.00000 0.00003 0.00001 0.00004 -1.15363 D28 -1.05966 0.00000 -0.00014 -0.00003 -0.00017 -1.05984 D29 -3.11520 0.00000 -0.00012 -0.00004 -0.00016 -3.11536 D30 1.05504 0.00000 -0.00016 -0.00005 -0.00021 1.05483 D31 0.94884 0.00000 0.00008 0.00007 0.00015 0.94900 D32 -1.11643 0.00000 0.00012 0.00007 0.00018 -1.11625 D33 3.07878 0.00000 0.00012 0.00006 0.00018 3.07896 D34 3.08352 0.00000 0.00009 0.00009 0.00018 3.08370 D35 1.01825 0.00000 0.00013 0.00008 0.00021 1.01846 D36 -1.06973 0.00000 0.00013 0.00008 0.00021 -1.06952 D37 -1.15955 0.00000 0.00005 0.00007 0.00013 -1.15942 D38 3.05836 0.00000 0.00009 0.00007 0.00016 3.05852 D39 0.97038 0.00000 0.00009 0.00007 0.00016 0.97054 D40 0.91388 0.00000 0.00008 0.00005 0.00013 0.91401 D41 3.07568 0.00000 0.00009 0.00010 0.00019 3.07587 D42 -1.10901 0.00000 0.00007 0.00008 0.00015 -1.10886 D43 3.05618 0.00000 0.00010 0.00006 0.00016 3.05634 D44 -1.06520 0.00000 0.00011 0.00010 0.00021 -1.06499 D45 1.03329 0.00000 0.00009 0.00008 0.00017 1.03346 D46 -1.21398 0.00000 0.00008 0.00005 0.00013 -1.21386 D47 0.94782 0.00000 0.00009 0.00009 0.00018 0.94800 D48 3.04631 0.00000 0.00007 0.00008 0.00014 3.04645 D49 -1.28392 0.00000 -0.00013 -0.00017 -0.00030 -1.28422 D50 2.88840 0.00000 -0.00015 -0.00016 -0.00031 2.88808 D51 0.86229 0.00000 -0.00016 -0.00019 -0.00035 0.86194 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.707360D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5269 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5305 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5279 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4273 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5239 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5139 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4484 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7162 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3914 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2514 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.794 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0856 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5165 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4261 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.1692 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6477 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.146 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.5575 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.7821 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.2572 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4839 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9874 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9644 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7422 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0933 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1851 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7463 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9145 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.1164 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.9195 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.7359 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0652 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.861 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.9585 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8387 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.5921 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1092 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0501 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9745 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2355 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8099 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7543 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9029 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7392 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5603 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.6292 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.6341 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.7044 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.9565 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.7803 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.2901 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.4399 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.8233 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.1063 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.9559 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -56.2605 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.9397 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.6095 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.8258 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.495 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.8784 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.6621 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -60.0171 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.599 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.2335 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.7487 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.5441 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.6234 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8918 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.5519 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.3843 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.1004 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.7141 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.4878 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 60.4493 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 54.3648 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -63.9667 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 176.4011 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 176.6729 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.3414 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -61.2908 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -66.4375 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 175.231 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 55.5988 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 52.3614 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 176.2237 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -63.5416 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 175.1063 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.0315 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 59.2033 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -69.5562 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 54.3061 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 174.5408 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -73.5632 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.4929 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 49.4054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.042771 -1.869694 -1.214152 2 6 0 -2.514373 -0.914798 -0.984269 3 1 0 -2.660197 -0.363616 -1.914132 4 1 0 -3.499182 -1.111373 -0.554832 5 6 0 -1.652141 -0.121661 -0.004976 6 6 0 -0.259169 0.084472 -0.604683 7 1 0 -0.369667 0.620563 -1.551457 8 1 0 0.144795 -0.901354 -0.842156 9 6 0 0.725409 0.823492 0.293440 10 1 0 0.796507 0.327846 1.261354 11 1 0 0.387491 1.845213 0.479569 12 6 0 2.110663 0.925359 -0.308824 13 1 0 2.089212 1.337375 -1.318188 14 1 0 2.782158 1.512425 0.315757 15 6 0 -2.331361 1.202137 0.342296 16 1 0 -2.410817 1.844061 -0.536175 17 1 0 -1.778621 1.732595 1.115845 18 1 0 -3.341661 1.021808 0.715418 19 8 0 -1.448192 -0.886195 1.182966 20 1 0 -2.299453 -1.062798 1.585222 21 8 0 2.721561 -0.375994 -0.485288 22 8 0 3.101325 -0.884172 0.651201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089533 0.000000 3 H 1.771851 1.090738 0.000000 4 H 1.769432 1.092203 1.763727 0.000000 5 C 2.161092 1.526934 2.172464 2.166433 0.000000 6 C 2.715042 2.495711 2.771349 3.454014 1.530526 7 H 3.019012 2.697925 2.519260 3.713048 2.141784 8 H 2.421055 2.662997 3.050619 3.661316 2.130205 9 C 4.145950 3.892349 4.212473 4.723392 2.575870 10 H 4.361056 4.189142 4.744537 4.880863 2.793120 11 H 4.751357 4.263953 4.460620 4.991754 2.874625 12 C 5.087529 5.023282 5.196111 5.973203 3.917559 13 H 5.231577 5.135833 5.079902 6.148921 4.225048 14 H 6.087634 5.969483 6.173424 6.862759 4.736677 15 C 3.455714 2.504932 2.766078 2.742439 1.527867 16 H 3.793032 2.796930 2.614344 3.149520 2.172976 17 H 4.298273 3.458396 3.788409 3.720168 2.170369 18 H 3.710949 2.706249 3.049316 2.487731 2.163555 19 O 2.658377 2.415465 3.366610 2.697629 1.427345 20 H 2.924630 2.582708 3.586707 2.453882 1.957928 21 O 5.045913 5.287183 5.568220 6.264444 4.407341 22 O 5.559903 5.849083 6.328274 6.713630 4.858748 6 7 8 9 10 6 C 0.000000 7 H 1.093611 0.000000 8 H 1.091528 1.756135 0.000000 9 C 1.523867 2.154998 2.145177 0.000000 10 H 2.157725 3.059011 2.521986 1.089760 0.000000 11 H 2.166559 2.489603 3.057693 1.092129 1.755245 12 C 2.531941 2.790891 2.736048 1.513945 2.132953 13 H 2.755676 2.571832 3.003210 2.172874 3.056840 14 H 3.483666 3.770399 3.758028 2.169180 2.498037 15 C 2.537701 2.787969 3.458172 3.080519 3.375294 16 H 2.780366 2.587284 3.763254 3.400843 3.977052 17 H 2.825821 3.215007 3.804075 2.788007 2.936967 18 H 3.481814 3.759318 4.275508 4.093709 4.231319 19 O 2.356196 3.303121 2.576618 2.904966 2.553177 20 H 3.205413 4.049264 3.448562 3.791646 3.409362 21 O 3.018449 3.418411 2.653880 2.455567 2.692951 22 O 3.715971 4.377639 3.312323 2.947726 2.674596 11 12 13 14 15 11 H 0.000000 12 C 2.106423 0.000000 13 H 2.526991 1.090427 0.000000 14 H 2.423223 1.088878 1.783422 0.000000 15 C 2.797238 4.498015 4.724083 5.122993 0.000000 16 H 2.976955 4.619468 4.595491 5.272832 1.090913 17 H 2.260435 4.219934 4.587030 4.635657 1.088708 18 H 3.826251 5.548533 5.807713 6.156427 1.091992 19 O 3.365277 4.262935 4.869627 4.939766 2.418232 20 H 4.110798 5.195123 5.783684 5.836616 2.583760 21 O 3.363420 1.448397 2.007291 2.052187 5.357930 22 O 3.852778 2.275404 3.136580 2.440916 5.827709 16 17 18 19 20 16 H 0.000000 17 H 1.772362 0.000000 18 H 1.763252 1.763138 0.000000 19 O 3.366956 2.640407 2.728425 0.000000 20 H 3.600355 2.881979 2.487637 0.957937 0.000000 21 O 5.592186 5.221246 6.337051 4.519980 5.474422 22 O 6.263931 5.556729 6.719298 4.580490 5.483859 21 22 21 O 0.000000 22 O 1.301566 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.053561 -1.789406 -1.301885 2 6 0 -2.518350 -0.846262 -1.016345 3 1 0 -2.670750 -0.245345 -1.913777 4 1 0 -3.499785 -1.061484 -0.588125 5 6 0 -1.642743 -0.110466 -0.004692 6 6 0 -0.254808 0.121731 -0.606548 7 1 0 -0.372123 0.708340 -1.522032 8 1 0 0.142127 -0.851606 -0.900641 9 6 0 0.742080 0.807335 0.319915 10 1 0 0.820397 0.260143 1.259077 11 1 0 0.410850 1.818995 0.563998 12 6 0 2.121780 0.935587 -0.290009 13 1 0 2.092302 1.401288 -1.275547 14 1 0 2.802182 1.485455 0.358337 15 6 0 -2.312234 1.195611 0.419953 16 1 0 -2.397334 1.884101 -0.421967 17 1 0 -1.749375 1.681452 1.215210 18 1 0 -3.319638 0.999742 0.793072 19 8 0 -1.430679 -0.938526 1.138400 20 1 0 -2.278748 -1.132904 1.539199 21 8 0 2.724748 -0.356961 -0.542205 22 8 0 3.113320 -0.927011 0.561484 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0659611 0.7538601 0.7236787 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36835 -19.31618 -19.25260 -10.35065 -10.34797 Alpha occ. eigenvalues -- -10.29137 -10.28623 -10.28066 -10.27861 -1.30268 Alpha occ. eigenvalues -- -1.13154 -0.98382 -0.91163 -0.86255 -0.79851 Alpha occ. eigenvalues -- -0.78461 -0.70807 -0.66956 -0.61782 -0.60019 Alpha occ. eigenvalues -- -0.59198 -0.58296 -0.55456 -0.53914 -0.51699 Alpha occ. eigenvalues -- -0.51057 -0.48952 -0.48812 -0.47425 -0.45208 Alpha occ. eigenvalues -- -0.44180 -0.43139 -0.42577 -0.40307 -0.36444 Alpha occ. eigenvalues -- -0.36180 -0.35842 Alpha virt. eigenvalues -- 0.02523 0.03178 0.03558 0.04246 0.05074 Alpha virt. eigenvalues -- 0.05256 0.05692 0.05943 0.06471 0.07449 Alpha virt. eigenvalues -- 0.07894 0.08350 0.08578 0.10165 0.10836 Alpha virt. eigenvalues -- 0.11079 0.11258 0.11675 0.12276 0.12509 Alpha virt. eigenvalues -- 0.12851 0.13275 0.13589 0.13934 0.14412 Alpha virt. eigenvalues -- 0.14730 0.15295 0.15843 0.15877 0.16023 Alpha virt. eigenvalues -- 0.17072 0.17543 0.18309 0.18634 0.19215 Alpha virt. eigenvalues -- 0.19772 0.20648 0.20716 0.21255 0.22247 Alpha virt. eigenvalues -- 0.22354 0.22905 0.23218 0.23533 0.24020 Alpha virt. eigenvalues -- 0.24451 0.24717 0.25115 0.25456 0.26117 Alpha virt. eigenvalues -- 0.26477 0.27062 0.27387 0.27998 0.28635 Alpha virt. eigenvalues -- 0.28835 0.29163 0.30378 0.30507 0.31025 Alpha virt. eigenvalues -- 0.31360 0.31767 0.32447 0.32608 0.33500 Alpha virt. eigenvalues -- 0.34016 0.34653 0.35086 0.35448 0.35514 Alpha virt. eigenvalues -- 0.36609 0.36756 0.37049 0.37617 0.37799 Alpha virt. eigenvalues -- 0.38174 0.38788 0.38961 0.39688 0.40036 Alpha virt. eigenvalues -- 0.40502 0.40775 0.41179 0.41596 0.41992 Alpha virt. eigenvalues -- 0.42270 0.42550 0.43223 0.43637 0.43948 Alpha virt. eigenvalues -- 0.44391 0.44700 0.44865 0.45889 0.46378 Alpha virt. eigenvalues -- 0.47009 0.47300 0.47625 0.48060 0.48286 Alpha virt. eigenvalues -- 0.48740 0.49494 0.50292 0.50530 0.50877 Alpha virt. eigenvalues -- 0.51862 0.52637 0.52706 0.53371 0.53655 Alpha virt. eigenvalues -- 0.54132 0.54372 0.54780 0.55467 0.56145 Alpha virt. eigenvalues -- 0.56914 0.57365 0.57947 0.58447 0.58712 Alpha virt. eigenvalues -- 0.59211 0.59669 0.60347 0.60975 0.61547 Alpha virt. eigenvalues -- 0.62262 0.62441 0.63187 0.64186 0.64339 Alpha virt. eigenvalues -- 0.65567 0.66232 0.66571 0.67783 0.68456 Alpha virt. eigenvalues -- 0.69150 0.70139 0.70567 0.71258 0.71732 Alpha virt. eigenvalues -- 0.72775 0.72873 0.73673 0.74205 0.74973 Alpha virt. eigenvalues -- 0.76259 0.76755 0.77000 0.77373 0.77582 Alpha virt. eigenvalues -- 0.78125 0.78989 0.79829 0.80159 0.80355 Alpha virt. eigenvalues -- 0.80955 0.81979 0.82469 0.82683 0.83201 Alpha virt. eigenvalues -- 0.84195 0.85333 0.85400 0.85966 0.86463 Alpha virt. eigenvalues -- 0.86834 0.87989 0.88442 0.89004 0.89209 Alpha virt. eigenvalues -- 0.89593 0.90392 0.91109 0.91698 0.91890 Alpha virt. eigenvalues -- 0.93120 0.93405 0.93796 0.94328 0.94898 Alpha virt. eigenvalues -- 0.95219 0.95815 0.96821 0.97023 0.97970 Alpha virt. eigenvalues -- 0.98647 0.99087 0.99598 1.00547 1.01191 Alpha virt. eigenvalues -- 1.01838 1.02405 1.02644 1.03294 1.03625 Alpha virt. eigenvalues -- 1.04282 1.05014 1.05386 1.06037 1.06356 Alpha virt. eigenvalues -- 1.06618 1.08187 1.08614 1.09369 1.10341 Alpha virt. eigenvalues -- 1.10801 1.11359 1.12045 1.12641 1.12753 Alpha virt. eigenvalues -- 1.13377 1.14005 1.14532 1.14661 1.15738 Alpha virt. eigenvalues -- 1.16752 1.17792 1.18662 1.19048 1.20288 Alpha virt. eigenvalues -- 1.20473 1.21090 1.21655 1.21790 1.23017 Alpha virt. eigenvalues -- 1.24115 1.24833 1.25012 1.25963 1.26949 Alpha virt. eigenvalues -- 1.27336 1.28089 1.29630 1.30433 1.30674 Alpha virt. eigenvalues -- 1.31720 1.32247 1.32870 1.33851 1.34840 Alpha virt. eigenvalues -- 1.35700 1.36649 1.38154 1.38250 1.38829 Alpha virt. eigenvalues -- 1.39390 1.39560 1.40832 1.41933 1.42622 Alpha virt. eigenvalues -- 1.43015 1.43801 1.44584 1.45253 1.46716 Alpha virt. eigenvalues -- 1.47408 1.48097 1.48519 1.48683 1.50108 Alpha virt. eigenvalues -- 1.50198 1.50982 1.52159 1.52260 1.52666 Alpha virt. eigenvalues -- 1.53686 1.54066 1.55061 1.55213 1.56077 Alpha virt. eigenvalues -- 1.56414 1.57662 1.58523 1.59010 1.59333 Alpha virt. eigenvalues -- 1.60267 1.60706 1.61125 1.61766 1.62001 Alpha virt. eigenvalues -- 1.62743 1.63898 1.64500 1.65417 1.65496 Alpha virt. eigenvalues -- 1.65827 1.66571 1.67064 1.68381 1.68810 Alpha virt. eigenvalues -- 1.70025 1.70112 1.70453 1.71753 1.73331 Alpha virt. eigenvalues -- 1.74171 1.74662 1.75212 1.76251 1.76519 Alpha virt. eigenvalues -- 1.76797 1.77701 1.78038 1.78689 1.79325 Alpha virt. eigenvalues -- 1.80307 1.81319 1.82107 1.82917 1.84543 Alpha virt. eigenvalues -- 1.85028 1.85855 1.86901 1.87481 1.88088 Alpha virt. eigenvalues -- 1.89155 1.89732 1.90369 1.90973 1.93002 Alpha virt. eigenvalues -- 1.93106 1.94228 1.95884 1.96981 1.97376 Alpha virt. eigenvalues -- 1.97804 1.98721 1.99182 2.00027 2.01384 Alpha virt. eigenvalues -- 2.02488 2.03194 2.03474 2.05050 2.05209 Alpha virt. eigenvalues -- 2.06699 2.07609 2.08254 2.09202 2.09517 Alpha virt. eigenvalues -- 2.11590 2.11987 2.12656 2.14182 2.14826 Alpha virt. eigenvalues -- 2.15182 2.16069 2.17043 2.18109 2.18971 Alpha virt. eigenvalues -- 2.19305 2.20123 2.21247 2.21759 2.22847 Alpha virt. eigenvalues -- 2.23280 2.25305 2.25902 2.27736 2.28642 Alpha virt. eigenvalues -- 2.30029 2.30316 2.31087 2.32306 2.34484 Alpha virt. eigenvalues -- 2.35769 2.36490 2.36949 2.38078 2.39145 Alpha virt. eigenvalues -- 2.41237 2.42528 2.43353 2.45136 2.46894 Alpha virt. eigenvalues -- 2.48209 2.49376 2.49979 2.51872 2.53464 Alpha virt. eigenvalues -- 2.55288 2.56956 2.57278 2.57990 2.59447 Alpha virt. eigenvalues -- 2.62668 2.62907 2.65758 2.68069 2.68159 Alpha virt. eigenvalues -- 2.70776 2.73147 2.75591 2.77210 2.77889 Alpha virt. eigenvalues -- 2.79631 2.82734 2.83875 2.86302 2.90045 Alpha virt. eigenvalues -- 2.90642 2.90852 2.93898 2.96604 2.97262 Alpha virt. eigenvalues -- 2.99037 3.00382 3.00665 3.03309 3.05973 Alpha virt. eigenvalues -- 3.07973 3.10177 3.11344 3.15990 3.17350 Alpha virt. eigenvalues -- 3.22982 3.23183 3.26325 3.27171 3.28786 Alpha virt. eigenvalues -- 3.30408 3.32650 3.33591 3.34556 3.35892 Alpha virt. eigenvalues -- 3.37249 3.39131 3.39735 3.41099 3.43200 Alpha virt. eigenvalues -- 3.44361 3.44793 3.47785 3.48212 3.49471 Alpha virt. eigenvalues -- 3.49916 3.50456 3.51418 3.52636 3.53300 Alpha virt. eigenvalues -- 3.54659 3.55261 3.57129 3.57636 3.58254 Alpha virt. eigenvalues -- 3.58691 3.59953 3.62401 3.62791 3.63738 Alpha virt. eigenvalues -- 3.64678 3.65557 3.66908 3.67763 3.69097 Alpha virt. eigenvalues -- 3.70049 3.70523 3.71630 3.72993 3.74248 Alpha virt. eigenvalues -- 3.75036 3.76571 3.76837 3.78739 3.79709 Alpha virt. eigenvalues -- 3.80846 3.81409 3.82199 3.84512 3.84858 Alpha virt. eigenvalues -- 3.86295 3.87235 3.87670 3.88755 3.90835 Alpha virt. eigenvalues -- 3.91837 3.93212 3.94030 3.95309 3.97563 Alpha virt. eigenvalues -- 3.97823 3.99492 3.99647 4.00742 4.03263 Alpha virt. eigenvalues -- 4.04301 4.06289 4.06609 4.07012 4.07987 Alpha virt. eigenvalues -- 4.09106 4.09538 4.11393 4.12221 4.13373 Alpha virt. eigenvalues -- 4.14192 4.15372 4.16488 4.18320 4.19569 Alpha virt. eigenvalues -- 4.21028 4.21516 4.22896 4.25634 4.26415 Alpha virt. eigenvalues -- 4.27829 4.28573 4.30362 4.31937 4.33916 Alpha virt. eigenvalues -- 4.34923 4.36620 4.37913 4.38920 4.42048 Alpha virt. eigenvalues -- 4.43016 4.44942 4.44963 4.45573 4.46690 Alpha virt. eigenvalues -- 4.47816 4.49981 4.50480 4.51309 4.53219 Alpha virt. eigenvalues -- 4.55873 4.56760 4.57203 4.57900 4.60766 Alpha virt. eigenvalues -- 4.61531 4.62945 4.64016 4.64908 4.66699 Alpha virt. eigenvalues -- 4.66983 4.68417 4.69930 4.71564 4.72294 Alpha virt. eigenvalues -- 4.75019 4.75300 4.77890 4.79392 4.79756 Alpha virt. eigenvalues -- 4.81162 4.83177 4.86153 4.86839 4.88252 Alpha virt. eigenvalues -- 4.89333 4.91427 4.91957 4.94043 4.95742 Alpha virt. eigenvalues -- 4.97768 4.98600 5.00813 5.03428 5.05264 Alpha virt. eigenvalues -- 5.05869 5.08100 5.09000 5.09789 5.10897 Alpha virt. eigenvalues -- 5.11827 5.13245 5.13829 5.15417 5.16808 Alpha virt. eigenvalues -- 5.17570 5.18757 5.19788 5.22155 5.24413 Alpha virt. eigenvalues -- 5.25505 5.26548 5.27269 5.29252 5.29648 Alpha virt. eigenvalues -- 5.31862 5.32440 5.35233 5.35883 5.37557 Alpha virt. eigenvalues -- 5.40007 5.40319 5.41369 5.45552 5.47063 Alpha virt. eigenvalues -- 5.49058 5.50308 5.51441 5.52764 5.55972 Alpha virt. eigenvalues -- 5.56545 5.59589 5.61249 5.63098 5.66050 Alpha virt. eigenvalues -- 5.67682 5.69471 5.71461 5.74707 5.78386 Alpha virt. eigenvalues -- 5.82047 5.83943 5.85465 5.88197 5.89937 Alpha virt. eigenvalues -- 5.91321 5.92665 5.94146 5.97420 5.98659 Alpha virt. eigenvalues -- 6.00819 6.02020 6.05206 6.07285 6.08217 Alpha virt. eigenvalues -- 6.13540 6.16878 6.17601 6.20694 6.25444 Alpha virt. eigenvalues -- 6.26234 6.34219 6.41000 6.42770 6.47157 Alpha virt. eigenvalues -- 6.49548 6.53990 6.55442 6.59539 6.60051 Alpha virt. eigenvalues -- 6.62536 6.65418 6.66540 6.67356 6.68973 Alpha virt. eigenvalues -- 6.70724 6.75159 6.76225 6.76426 6.78762 Alpha virt. eigenvalues -- 6.79996 6.88218 6.93353 6.96838 7.05895 Alpha virt. eigenvalues -- 7.09825 7.12757 7.16843 7.18229 7.24110 Alpha virt. eigenvalues -- 7.25940 7.27117 7.33093 7.38210 7.44527 Alpha virt. eigenvalues -- 7.55352 7.66081 7.76769 7.92681 7.97197 Alpha virt. eigenvalues -- 8.24021 8.33039 13.23433 14.87301 16.74202 Alpha virt. eigenvalues -- 17.30577 17.65632 17.77427 17.98316 18.43029 Alpha virt. eigenvalues -- 19.40053 Beta occ. eigenvalues -- -19.35956 -19.29930 -19.25259 -10.35065 -10.34831 Beta occ. eigenvalues -- -10.29109 -10.28623 -10.28065 -10.27861 -1.27438 Beta occ. eigenvalues -- -1.13154 -0.95588 -0.90762 -0.85576 -0.79848 Beta occ. eigenvalues -- -0.77923 -0.70189 -0.66865 -0.60289 -0.59066 Beta occ. eigenvalues -- -0.58241 -0.56875 -0.53921 -0.52975 -0.51574 Beta occ. eigenvalues -- -0.50530 -0.48706 -0.47772 -0.45570 -0.45117 Beta occ. eigenvalues -- -0.43507 -0.42993 -0.42431 -0.40041 -0.36277 Beta occ. eigenvalues -- -0.34394 Beta virt. eigenvalues -- -0.02608 0.02536 0.03223 0.03564 0.04282 Beta virt. eigenvalues -- 0.05097 0.05284 0.05713 0.05962 0.06502 Beta virt. eigenvalues -- 0.07476 0.07913 0.08349 0.08651 0.10168 Beta virt. eigenvalues -- 0.10882 0.11115 0.11282 0.11759 0.12319 Beta virt. eigenvalues -- 0.12546 0.12863 0.13281 0.13615 0.13938 Beta virt. eigenvalues -- 0.14446 0.14762 0.15445 0.15916 0.16033 Beta virt. eigenvalues -- 0.16125 0.17116 0.17597 0.18366 0.18758 Beta virt. eigenvalues -- 0.19348 0.19772 0.20732 0.20834 0.21288 Beta virt. eigenvalues -- 0.22311 0.22416 0.23202 0.23386 0.23552 Beta virt. eigenvalues -- 0.24195 0.24535 0.24786 0.25124 0.25555 Beta virt. eigenvalues -- 0.26199 0.26823 0.27189 0.27655 0.28091 Beta virt. eigenvalues -- 0.28718 0.28865 0.29472 0.30462 0.30583 Beta virt. eigenvalues -- 0.31074 0.31395 0.31814 0.32522 0.32684 Beta virt. eigenvalues -- 0.33555 0.34084 0.34683 0.35117 0.35488 Beta virt. eigenvalues -- 0.35552 0.36651 0.36781 0.37066 0.37647 Beta virt. eigenvalues -- 0.37810 0.38192 0.38807 0.39017 0.39702 Beta virt. eigenvalues -- 0.40063 0.40514 0.40791 0.41212 0.41693 Beta virt. eigenvalues -- 0.42031 0.42295 0.42578 0.43251 0.43690 Beta virt. eigenvalues -- 0.43957 0.44432 0.44731 0.44899 0.45957 Beta virt. eigenvalues -- 0.46388 0.47039 0.47306 0.47656 0.48121 Beta virt. eigenvalues -- 0.48299 0.48771 0.49552 0.50308 0.50576 Beta virt. eigenvalues -- 0.50926 0.51870 0.52641 0.52739 0.53385 Beta virt. eigenvalues -- 0.53700 0.54198 0.54413 0.54819 0.55495 Beta virt. eigenvalues -- 0.56165 0.56925 0.57382 0.57997 0.58483 Beta virt. eigenvalues -- 0.58775 0.59260 0.59754 0.60402 0.61017 Beta virt. eigenvalues -- 0.61623 0.62294 0.62470 0.63208 0.64247 Beta virt. eigenvalues -- 0.64361 0.65605 0.66280 0.66673 0.67829 Beta virt. eigenvalues -- 0.68477 0.69224 0.70168 0.70673 0.71335 Beta virt. eigenvalues -- 0.71789 0.72796 0.72885 0.73732 0.74267 Beta virt. eigenvalues -- 0.75093 0.76388 0.76791 0.77102 0.77400 Beta virt. eigenvalues -- 0.77665 0.78206 0.79020 0.80012 0.80386 Beta virt. eigenvalues -- 0.80474 0.80993 0.82046 0.82537 0.82765 Beta virt. eigenvalues -- 0.83391 0.84235 0.85452 0.85461 0.86019 Beta virt. eigenvalues -- 0.86505 0.86898 0.88039 0.88493 0.89047 Beta virt. eigenvalues -- 0.89279 0.89686 0.90478 0.91221 0.91815 Beta virt. eigenvalues -- 0.92071 0.93194 0.93465 0.93940 0.94385 Beta virt. eigenvalues -- 0.94964 0.95287 0.95878 0.96873 0.97144 Beta virt. eigenvalues -- 0.98065 0.98681 0.99333 0.99747 1.00718 Beta virt. eigenvalues -- 1.01211 1.01890 1.02466 1.02753 1.03369 Beta virt. eigenvalues -- 1.03661 1.04431 1.05099 1.05450 1.06122 Beta virt. eigenvalues -- 1.06453 1.06680 1.08221 1.08643 1.09496 Beta virt. eigenvalues -- 1.10357 1.10824 1.11409 1.12072 1.12672 Beta virt. eigenvalues -- 1.12815 1.13411 1.14041 1.14592 1.14690 Beta virt. eigenvalues -- 1.15745 1.16786 1.17835 1.18675 1.19135 Beta virt. eigenvalues -- 1.20310 1.20533 1.21157 1.21696 1.21826 Beta virt. eigenvalues -- 1.23122 1.24154 1.24859 1.25141 1.26020 Beta virt. eigenvalues -- 1.27049 1.27357 1.28142 1.29641 1.30461 Beta virt. eigenvalues -- 1.30681 1.31798 1.32274 1.32997 1.33882 Beta virt. eigenvalues -- 1.34867 1.35791 1.36702 1.38253 1.38277 Beta virt. eigenvalues -- 1.38870 1.39457 1.39585 1.40888 1.41965 Beta virt. eigenvalues -- 1.42700 1.43028 1.43921 1.44676 1.45298 Beta virt. eigenvalues -- 1.46789 1.47486 1.48115 1.48553 1.48743 Beta virt. eigenvalues -- 1.50229 1.50363 1.51037 1.52175 1.52333 Beta virt. eigenvalues -- 1.52709 1.53798 1.54122 1.55095 1.55273 Beta virt. eigenvalues -- 1.56095 1.56471 1.57751 1.58585 1.59062 Beta virt. eigenvalues -- 1.59374 1.60299 1.60819 1.61155 1.61834 Beta virt. eigenvalues -- 1.62048 1.62853 1.63925 1.64550 1.65495 Beta virt. eigenvalues -- 1.65558 1.65839 1.66611 1.67110 1.68472 Beta virt. eigenvalues -- 1.68871 1.70053 1.70157 1.70512 1.71836 Beta virt. eigenvalues -- 1.73408 1.74206 1.74748 1.75275 1.76299 Beta virt. eigenvalues -- 1.76615 1.76829 1.77767 1.78061 1.78720 Beta virt. eigenvalues -- 1.79485 1.80382 1.81498 1.82190 1.82947 Beta virt. eigenvalues -- 1.84606 1.85160 1.86013 1.86959 1.87571 Beta virt. eigenvalues -- 1.88160 1.89301 1.89796 1.90402 1.91049 Beta virt. eigenvalues -- 1.93056 1.93203 1.94290 1.96194 1.97059 Beta virt. eigenvalues -- 1.97496 1.98016 1.98872 1.99278 2.00247 Beta virt. eigenvalues -- 2.01496 2.02527 2.03441 2.03862 2.05278 Beta virt. eigenvalues -- 2.05429 2.06915 2.07857 2.08469 2.09242 Beta virt. eigenvalues -- 2.09726 2.11721 2.12112 2.12998 2.14509 Beta virt. eigenvalues -- 2.15237 2.15607 2.16438 2.17298 2.18222 Beta virt. eigenvalues -- 2.19323 2.19639 2.20453 2.21801 2.22311 Beta virt. eigenvalues -- 2.23016 2.23389 2.25556 2.26333 2.27975 Beta virt. eigenvalues -- 2.29067 2.30225 2.30974 2.31521 2.32514 Beta virt. eigenvalues -- 2.34628 2.35960 2.36772 2.37142 2.38215 Beta virt. eigenvalues -- 2.39659 2.41452 2.42716 2.43631 2.45275 Beta virt. eigenvalues -- 2.47269 2.48375 2.49705 2.50296 2.52032 Beta virt. eigenvalues -- 2.53629 2.55471 2.57041 2.57568 2.58214 Beta virt. eigenvalues -- 2.59672 2.62901 2.63085 2.66058 2.68322 Beta virt. eigenvalues -- 2.68592 2.70853 2.73373 2.75756 2.77344 Beta virt. eigenvalues -- 2.78096 2.79954 2.82863 2.84316 2.86376 Beta virt. eigenvalues -- 2.90145 2.91103 2.91503 2.94344 2.96789 Beta virt. eigenvalues -- 2.97541 2.99330 3.00485 3.00796 3.03486 Beta virt. eigenvalues -- 3.06068 3.08030 3.10264 3.11414 3.16165 Beta virt. eigenvalues -- 3.17926 3.23186 3.23688 3.26630 3.27376 Beta virt. eigenvalues -- 3.29007 3.30437 3.32852 3.33878 3.34821 Beta virt. eigenvalues -- 3.36069 3.37351 3.39305 3.39801 3.41212 Beta virt. eigenvalues -- 3.43291 3.44431 3.44975 3.47948 3.48308 Beta virt. eigenvalues -- 3.49569 3.50037 3.50533 3.51526 3.52700 Beta virt. eigenvalues -- 3.53346 3.54685 3.55300 3.57153 3.57652 Beta virt. eigenvalues -- 3.58321 3.58743 3.60012 3.62456 3.62877 Beta virt. eigenvalues -- 3.63770 3.64734 3.65607 3.66922 3.67786 Beta virt. eigenvalues -- 3.69127 3.70082 3.70572 3.71660 3.73015 Beta virt. eigenvalues -- 3.74294 3.75073 3.76631 3.76863 3.78780 Beta virt. eigenvalues -- 3.79797 3.80867 3.81443 3.82293 3.84536 Beta virt. eigenvalues -- 3.84929 3.86327 3.87278 3.87684 3.88793 Beta virt. eigenvalues -- 3.90893 3.91882 3.93284 3.94077 3.95352 Beta virt. eigenvalues -- 3.97616 3.97937 3.99562 3.99724 4.00817 Beta virt. eigenvalues -- 4.03293 4.04347 4.06314 4.06653 4.07298 Beta virt. eigenvalues -- 4.08221 4.09212 4.09601 4.11446 4.12252 Beta virt. eigenvalues -- 4.13501 4.14254 4.15419 4.16592 4.18405 Beta virt. eigenvalues -- 4.19685 4.21409 4.21802 4.23151 4.25815 Beta virt. eigenvalues -- 4.26465 4.27946 4.28854 4.30463 4.32042 Beta virt. eigenvalues -- 4.34087 4.35204 4.36757 4.38355 4.39515 Beta virt. eigenvalues -- 4.42467 4.43222 4.45070 4.45225 4.45620 Beta virt. eigenvalues -- 4.46727 4.48266 4.50088 4.50579 4.52224 Beta virt. eigenvalues -- 4.53435 4.55899 4.56839 4.57393 4.57986 Beta virt. eigenvalues -- 4.60956 4.61710 4.63231 4.64036 4.65235 Beta virt. eigenvalues -- 4.66875 4.67114 4.68766 4.70254 4.71766 Beta virt. eigenvalues -- 4.72561 4.75141 4.75406 4.78024 4.79522 Beta virt. eigenvalues -- 4.79866 4.81730 4.83558 4.86182 4.86859 Beta virt. eigenvalues -- 4.88393 4.89376 4.91502 4.92015 4.94102 Beta virt. eigenvalues -- 4.95806 4.97902 4.98736 5.00875 5.03529 Beta virt. eigenvalues -- 5.05363 5.05912 5.08365 5.09026 5.09831 Beta virt. eigenvalues -- 5.10945 5.11883 5.13351 5.13865 5.15437 Beta virt. eigenvalues -- 5.16834 5.17624 5.18797 5.19837 5.22202 Beta virt. eigenvalues -- 5.24517 5.25531 5.26561 5.27290 5.29298 Beta virt. eigenvalues -- 5.29713 5.31886 5.32497 5.35289 5.35922 Beta virt. eigenvalues -- 5.37596 5.40052 5.40335 5.41441 5.45568 Beta virt. eigenvalues -- 5.47088 5.49111 5.50402 5.51473 5.52810 Beta virt. eigenvalues -- 5.56012 5.56580 5.59603 5.61279 5.63237 Beta virt. eigenvalues -- 5.66082 5.67701 5.69920 5.71634 5.74901 Beta virt. eigenvalues -- 5.78511 5.82180 5.84057 5.85949 5.88604 Beta virt. eigenvalues -- 5.90746 5.91431 5.92889 5.95336 5.97624 Beta virt. eigenvalues -- 5.98809 6.01174 6.02121 6.05507 6.07736 Beta virt. eigenvalues -- 6.08691 6.13676 6.17231 6.18585 6.23703 Beta virt. eigenvalues -- 6.27506 6.29871 6.35351 6.42260 6.43757 Beta virt. eigenvalues -- 6.49382 6.50288 6.54843 6.55492 6.59569 Beta virt. eigenvalues -- 6.62025 6.62717 6.66052 6.66854 6.68194 Beta virt. eigenvalues -- 6.70844 6.70955 6.75223 6.77857 6.78808 Beta virt. eigenvalues -- 6.82506 6.84034 6.89683 6.96973 6.99903 Beta virt. eigenvalues -- 7.05992 7.09862 7.16666 7.18239 7.18986 Beta virt. eigenvalues -- 7.25156 7.27150 7.28809 7.34465 7.38314 Beta virt. eigenvalues -- 7.47565 7.55361 7.66104 7.77755 7.93907 Beta virt. eigenvalues -- 7.97277 8.25069 8.33041 13.26353 14.88696 Beta virt. eigenvalues -- 16.74207 17.30580 17.65638 17.77427 17.98320 Beta virt. eigenvalues -- 18.43036 19.40054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.429789 0.467842 0.021564 -0.027277 -0.018804 -0.040110 2 C 0.467842 6.818493 0.424451 0.420019 -0.345453 0.000830 3 H 0.021564 0.424451 0.378089 -0.009189 0.004368 -0.035448 4 H -0.027277 0.420019 -0.009189 0.394603 -0.050550 0.022949 5 C -0.018804 -0.345453 0.004368 -0.050550 6.514608 -0.913439 6 C -0.040110 0.000830 -0.035448 0.022949 -0.913439 6.731013 7 H -0.019476 0.031947 -0.020433 0.005802 -0.368509 0.425836 8 H -0.052982 -0.138421 -0.017397 0.001730 -0.086645 0.413449 9 C 0.003281 -0.025962 0.003602 -0.000733 0.153550 -0.057582 10 H 0.003594 0.017254 0.000595 -0.000210 -0.031158 -0.004775 11 H 0.000973 -0.007005 0.002548 -0.000906 0.068069 -0.067348 12 C 0.001435 -0.006806 0.001262 0.000029 -0.077983 0.060053 13 H -0.000509 -0.001063 0.000141 0.000051 -0.004155 -0.025342 14 H -0.000054 0.000661 -0.000004 0.000097 0.000350 0.019419 15 C -0.007371 -0.071628 -0.011350 -0.027025 -0.209026 -0.071796 16 H -0.002951 -0.039898 -0.007101 -0.000171 0.006280 0.028624 17 H -0.001095 -0.004309 -0.000038 -0.002519 -0.013804 -0.110149 18 H 0.000186 -0.020162 -0.000542 -0.009195 -0.114731 0.032583 19 O 0.014342 0.049403 -0.000233 -0.002162 -0.708315 0.177303 20 H 0.006632 -0.013302 -0.004573 0.002869 0.067703 -0.044200 21 O -0.000174 -0.000455 0.000055 0.000020 -0.004184 0.012771 22 O 0.000568 -0.000822 0.000037 -0.000059 -0.000286 -0.003558 7 8 9 10 11 12 1 H -0.019476 -0.052982 0.003281 0.003594 0.000973 0.001435 2 C 0.031947 -0.138421 -0.025962 0.017254 -0.007005 -0.006806 3 H -0.020433 -0.017397 0.003602 0.000595 0.002548 0.001262 4 H 0.005802 0.001730 -0.000733 -0.000210 -0.000906 0.000029 5 C -0.368509 -0.086645 0.153550 -0.031158 0.068069 -0.077983 6 C 0.425836 0.413449 -0.057582 -0.004775 -0.067348 0.060053 7 H 0.786432 0.019460 -0.072812 0.020363 -0.108505 0.018419 8 H 0.019460 0.622023 -0.112177 -0.047464 0.005374 -0.003353 9 C -0.072812 -0.112177 5.956014 0.396974 0.425583 -0.246744 10 H 0.020363 -0.047464 0.396974 0.522339 -0.098102 0.022726 11 H -0.108505 0.005374 0.425583 -0.098102 0.664190 -0.118716 12 C 0.018419 -0.003353 -0.246744 0.022726 -0.118716 6.082649 13 H -0.016932 0.001250 -0.017686 -0.006325 0.008223 0.369294 14 H 0.014087 0.006451 -0.034656 -0.005851 -0.026229 0.353390 15 C -0.015123 0.050682 -0.009324 -0.011642 -0.001965 -0.005689 16 H -0.011162 0.009313 -0.010671 -0.002415 0.005375 -0.000652 17 H 0.000880 0.003544 0.032004 -0.002167 -0.030890 -0.001836 18 H 0.002007 0.001620 0.000066 0.000264 0.005994 0.000911 19 O 0.035868 -0.000188 0.007777 -0.011806 0.006711 0.002174 20 H -0.000503 -0.001207 0.005286 -0.001460 -0.001672 -0.000126 21 O -0.020775 -0.038586 0.032329 -0.002254 0.002725 -0.063890 22 O -0.009166 0.001226 -0.002313 -0.022307 0.025988 -0.054697 13 14 15 16 17 18 1 H -0.000509 -0.000054 -0.007371 -0.002951 -0.001095 0.000186 2 C -0.001063 0.000661 -0.071628 -0.039898 -0.004309 -0.020162 3 H 0.000141 -0.000004 -0.011350 -0.007101 -0.000038 -0.000542 4 H 0.000051 0.000097 -0.027025 -0.000171 -0.002519 -0.009195 5 C -0.004155 0.000350 -0.209026 0.006280 -0.013804 -0.114731 6 C -0.025342 0.019419 -0.071796 0.028624 -0.110149 0.032583 7 H -0.016932 0.014087 -0.015123 -0.011162 0.000880 0.002007 8 H 0.001250 0.006451 0.050682 0.009313 0.003544 0.001620 9 C -0.017686 -0.034656 -0.009324 -0.010671 0.032004 0.000066 10 H -0.006325 -0.005851 -0.011642 -0.002415 -0.002167 0.000264 11 H 0.008223 -0.026229 -0.001965 0.005375 -0.030890 0.005994 12 C 0.369294 0.353390 -0.005689 -0.000652 -0.001836 0.000911 13 H 0.428944 -0.068285 0.001991 -0.000285 0.001571 -0.000161 14 H -0.068285 0.467950 -0.000061 -0.000145 -0.000429 -0.000035 15 C 0.001991 -0.000061 6.466539 0.371567 0.412255 0.460165 16 H -0.000285 -0.000145 0.371567 0.373785 -0.025449 0.008598 17 H 0.001571 -0.000429 0.412255 -0.025449 0.457117 -0.026664 18 H -0.000161 -0.000035 0.460165 0.008598 -0.026664 0.396948 19 O 0.000237 -0.000576 0.064010 -0.002126 0.031475 0.002913 20 H -0.000101 0.000170 0.007379 -0.000510 0.011898 -0.006135 21 O 0.085268 -0.079803 -0.000077 0.000132 0.000339 -0.000104 22 O 0.002426 0.013920 -0.000909 0.000087 -0.000090 -0.000022 19 20 21 22 1 H 0.014342 0.006632 -0.000174 0.000568 2 C 0.049403 -0.013302 -0.000455 -0.000822 3 H -0.000233 -0.004573 0.000055 0.000037 4 H -0.002162 0.002869 0.000020 -0.000059 5 C -0.708315 0.067703 -0.004184 -0.000286 6 C 0.177303 -0.044200 0.012771 -0.003558 7 H 0.035868 -0.000503 -0.020775 -0.009166 8 H -0.000188 -0.001207 -0.038586 0.001226 9 C 0.007777 0.005286 0.032329 -0.002313 10 H -0.011806 -0.001460 -0.002254 -0.022307 11 H 0.006711 -0.001672 0.002725 0.025988 12 C 0.002174 -0.000126 -0.063890 -0.054697 13 H 0.000237 -0.000101 0.085268 0.002426 14 H -0.000576 0.000170 -0.079803 0.013920 15 C 0.064010 0.007379 -0.000077 -0.000909 16 H -0.002126 -0.000510 0.000132 0.000087 17 H 0.031475 0.011898 0.000339 -0.000090 18 H 0.002913 -0.006135 -0.000104 -0.000022 19 O 8.968797 0.161695 0.000984 0.000392 20 H 0.161695 0.709387 -0.000064 -0.000179 21 O 0.000984 -0.000064 8.547976 -0.290542 22 O 0.000392 -0.000179 -0.290542 8.691842 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002717 0.001984 0.000243 -0.001334 0.005353 -0.005162 2 C 0.001984 -0.000845 0.001496 -0.001010 0.007261 -0.003241 3 H 0.000243 0.001496 -0.001597 0.000181 0.003385 -0.002023 4 H -0.001334 -0.001010 0.000181 0.001473 -0.002769 0.002892 5 C 0.005353 0.007261 0.003385 -0.002769 0.023734 -0.026406 6 C -0.005162 -0.003241 -0.002023 0.002892 -0.026406 0.032718 7 H -0.002056 -0.004661 -0.000848 0.000362 -0.022693 0.016383 8 H -0.000734 -0.001963 -0.000038 0.000210 -0.007642 0.005223 9 C 0.000056 0.000868 0.000067 0.000060 0.005893 -0.014368 10 H -0.000537 -0.001101 -0.000114 0.000053 -0.008120 0.013013 11 H 0.000546 0.002604 0.000347 0.000022 0.020777 -0.023348 12 C -0.000114 -0.000241 -0.000136 0.000032 -0.001569 0.007541 13 H 0.000120 -0.000114 -0.000011 -0.000025 0.000889 -0.001540 14 H 0.000053 -0.000022 -0.000014 -0.000007 -0.001101 -0.000091 15 C 0.000211 0.000158 0.000007 -0.000602 0.005218 -0.003656 16 H -0.000530 -0.000802 -0.001010 0.000583 -0.002055 0.001428 17 H 0.000047 -0.000086 0.000029 0.000008 -0.001595 0.002202 18 H 0.000165 0.000089 0.000204 -0.000431 0.002557 -0.002214 19 O -0.000046 -0.000230 -0.000062 -0.000147 0.002463 -0.000272 20 H -0.000511 -0.000481 -0.000007 0.000375 -0.003714 0.002961 21 O -0.000641 -0.000348 -0.000096 0.000048 -0.004058 0.001955 22 O 0.000197 0.000712 0.000032 0.000024 0.003670 0.000552 7 8 9 10 11 12 1 H -0.002056 -0.000734 0.000056 -0.000537 0.000546 -0.000114 2 C -0.004661 -0.001963 0.000868 -0.001101 0.002604 -0.000241 3 H -0.000848 -0.000038 0.000067 -0.000114 0.000347 -0.000136 4 H 0.000362 0.000210 0.000060 0.000053 0.000022 0.000032 5 C -0.022693 -0.007642 0.005893 -0.008120 0.020777 -0.001569 6 C 0.016383 0.005223 -0.014368 0.013013 -0.023348 0.007541 7 H 0.020379 0.001095 -0.003738 0.007001 -0.019825 0.005659 8 H 0.001095 0.001178 -0.001733 0.001076 -0.003088 0.005527 9 C -0.003738 -0.001733 0.070888 -0.002485 -0.016386 -0.019556 10 H 0.007001 0.001076 -0.002485 0.017891 -0.032177 -0.001253 11 H -0.019825 -0.003088 -0.016386 -0.032177 0.092311 -0.015281 12 C 0.005659 0.005527 -0.019556 -0.001253 -0.015281 -0.025406 13 H -0.002854 0.001379 0.001742 -0.001424 0.002710 0.005136 14 H -0.000608 -0.000509 -0.004604 0.004161 -0.005505 0.018773 15 C -0.002105 0.000609 -0.000619 -0.000407 0.002189 0.000310 16 H 0.003548 0.000555 0.001576 0.000440 -0.003676 0.000008 17 H 0.000414 0.000172 0.002623 0.001384 -0.004406 0.000114 18 H -0.000807 -0.000067 -0.000450 -0.000340 0.001277 0.000038 19 O 0.000367 0.001283 -0.000369 -0.000347 -0.000163 -0.000218 20 H 0.000414 0.000118 -0.000415 0.000751 -0.000674 0.000031 21 O 0.007117 0.000541 0.003843 0.006292 -0.007403 -0.006895 22 O -0.001159 -0.001058 0.000003 -0.006192 0.004054 0.007547 13 14 15 16 17 18 1 H 0.000120 0.000053 0.000211 -0.000530 0.000047 0.000165 2 C -0.000114 -0.000022 0.000158 -0.000802 -0.000086 0.000089 3 H -0.000011 -0.000014 0.000007 -0.001010 0.000029 0.000204 4 H -0.000025 -0.000007 -0.000602 0.000583 0.000008 -0.000431 5 C 0.000889 -0.001101 0.005218 -0.002055 -0.001595 0.002557 6 C -0.001540 -0.000091 -0.003656 0.001428 0.002202 -0.002214 7 H -0.002854 -0.000608 -0.002105 0.003548 0.000414 -0.000807 8 H 0.001379 -0.000509 0.000609 0.000555 0.000172 -0.000067 9 C 0.001742 -0.004604 -0.000619 0.001576 0.002623 -0.000450 10 H -0.001424 0.004161 -0.000407 0.000440 0.001384 -0.000340 11 H 0.002710 -0.005505 0.002189 -0.003676 -0.004406 0.001277 12 C 0.005136 0.018773 0.000310 0.000008 0.000114 0.000038 13 H 0.000063 -0.001520 -0.000207 0.000076 -0.000115 0.000021 14 H -0.001520 0.000498 0.000017 -0.000016 -0.000064 0.000020 15 C -0.000207 0.000017 0.003011 -0.000730 -0.002451 0.000573 16 H 0.000076 -0.000016 -0.000730 0.000052 0.002416 -0.002289 17 H -0.000115 -0.000064 -0.002451 0.002416 0.000198 -0.000789 18 H 0.000021 0.000020 0.000573 -0.002289 -0.000789 0.003054 19 O -0.000041 0.000060 -0.000880 -0.000029 0.000203 -0.000146 20 H -0.000014 -0.000052 -0.000395 0.000443 0.000065 -0.000525 21 O -0.001953 -0.008853 0.000736 0.000008 0.000081 0.000012 22 O 0.001383 -0.001343 -0.000186 -0.000022 0.000048 -0.000019 19 20 21 22 1 H -0.000046 -0.000511 -0.000641 0.000197 2 C -0.000230 -0.000481 -0.000348 0.000712 3 H -0.000062 -0.000007 -0.000096 0.000032 4 H -0.000147 0.000375 0.000048 0.000024 5 C 0.002463 -0.003714 -0.004058 0.003670 6 C -0.000272 0.002961 0.001955 0.000552 7 H 0.000367 0.000414 0.007117 -0.001159 8 H 0.001283 0.000118 0.000541 -0.001058 9 C -0.000369 -0.000415 0.003843 0.000003 10 H -0.000347 0.000751 0.006292 -0.006192 11 H -0.000163 -0.000674 -0.007403 0.004054 12 C -0.000218 0.000031 -0.006895 0.007547 13 H -0.000041 -0.000014 -0.001953 0.001383 14 H 0.000060 -0.000052 -0.008853 -0.001343 15 C -0.000880 -0.000395 0.000736 -0.000186 16 H -0.000029 0.000443 0.000008 -0.000022 17 H 0.000203 0.000065 0.000081 0.000048 18 H -0.000146 -0.000525 0.000012 -0.000019 19 O -0.002088 0.000926 0.000045 -0.000310 20 H 0.000926 0.000730 0.000152 -0.000056 21 O 0.000045 0.000152 0.454589 -0.160121 22 O -0.000310 -0.000056 -0.160121 0.859839 Mulliken charges and spin densities: 1 2 1 H 0.220599 0.000028 2 C -1.555611 0.000027 3 H 0.269598 0.000033 4 H 0.281826 0.000000 5 C 2.132113 -0.000522 6 C -0.551083 0.004549 7 H 0.302294 0.001385 8 H 0.362298 0.002135 9 C -0.425807 0.022898 10 H 0.263827 -0.002435 11 H 0.239583 -0.005094 12 C -0.331850 -0.019954 13 H 0.241446 0.003699 14 H 0.339633 -0.000724 15 C -1.391601 0.000803 16 H 0.299774 -0.000028 17 H 0.268355 0.000498 18 H 0.265496 -0.000066 19 O -0.798676 -0.000002 20 H 0.101014 0.000125 21 O -0.181691 0.285052 22 O -0.351536 0.707594 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.783589 0.000088 5 C 2.132113 -0.000522 6 C 0.113509 0.008069 9 C 0.077603 0.015369 12 C 0.249228 -0.016979 15 C -0.557976 0.001207 19 O -0.697663 0.000123 21 O -0.181691 0.285052 22 O -0.351536 0.707594 Electronic spatial extent (au): = 1676.2476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0338 Y= 2.7259 Z= -0.9592 Tot= 4.1898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2882 YY= -56.1653 ZZ= -56.0056 XY= 7.1706 XZ= -2.7202 YZ= -0.0770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8018 YY= 0.3210 ZZ= 0.4807 XY= 7.1706 XZ= -2.7202 YZ= -0.0770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.4303 YYY= -4.0415 ZZZ= 4.5578 XYY= 4.0402 XXY= 9.6038 XXZ= 6.5955 XZZ= 0.2569 YZZ= -1.4673 YYZ= 0.3131 XYZ= 3.6098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1575.6051 YYYY= -331.7170 ZZZZ= -246.0883 XXXY= 66.8065 XXXZ= -46.2176 YYYX= 4.1281 YYYZ= -4.8020 ZZZX= -15.8905 ZZZY= -14.4557 XXYY= -315.8033 XXZZ= -291.0886 YYZZ= -91.3184 XXYZ= -13.2440 YYXZ= -6.3042 ZZXY= 5.3170 N-N= 4.884985577040D+02 E-N=-2.057284879799D+03 KE= 4.593164363620D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00010 0.00004 0.00003 2 C(13) -0.00001 -0.00977 -0.00349 -0.00326 3 H(1) 0.00000 -0.00558 -0.00199 -0.00186 4 H(1) 0.00000 0.00847 0.00302 0.00283 5 C(13) 0.00006 0.06801 0.02427 0.02269 6 C(13) -0.00008 -0.08768 -0.03129 -0.02925 7 H(1) 0.00006 0.28614 0.10210 0.09545 8 H(1) 0.00004 0.16563 0.05910 0.05525 9 C(13) 0.00579 6.50958 2.32278 2.17136 10 H(1) -0.00017 -0.75626 -0.26985 -0.25226 11 H(1) -0.00035 -1.57967 -0.56367 -0.52692 12 C(13) -0.01102 -12.38563 -4.41950 -4.13140 13 H(1) 0.00023 1.02961 0.36739 0.34344 14 H(1) 0.00343 15.31374 5.46432 5.10811 15 C(13) 0.00013 0.14539 0.05188 0.04850 16 H(1) 0.00000 -0.00658 -0.00235 -0.00220 17 H(1) 0.00001 0.02808 0.01002 0.00937 18 H(1) 0.00001 0.05635 0.02011 0.01880 19 O(17) -0.00003 0.01541 0.00550 0.00514 20 H(1) 0.00000 -0.00821 -0.00293 -0.00274 21 O(17) 0.04047 -24.53568 -8.75494 -8.18422 22 O(17) 0.03986 -24.16591 -8.62300 -8.06088 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001563 -0.000825 -0.000737 2 Atom 0.001574 -0.000858 -0.000716 3 Atom 0.001109 -0.000673 -0.000436 4 Atom 0.001036 -0.000530 -0.000506 5 Atom 0.002837 -0.001379 -0.001458 6 Atom 0.006173 -0.002566 -0.003607 7 Atom 0.002763 -0.001635 -0.001128 8 Atom 0.008997 -0.005193 -0.003804 9 Atom 0.014559 -0.011158 -0.003401 10 Atom 0.006277 -0.003454 -0.002824 11 Atom 0.000725 0.002463 -0.003188 12 Atom -0.004557 0.012119 -0.007563 13 Atom -0.004668 0.009314 -0.004647 14 Atom -0.010187 0.017923 -0.007736 15 Atom 0.001517 -0.000641 -0.000876 16 Atom 0.000988 -0.000318 -0.000671 17 Atom 0.001246 -0.000413 -0.000833 18 Atom 0.000947 -0.000433 -0.000513 19 Atom 0.002788 -0.001494 -0.001295 20 Atom 0.001638 -0.000894 -0.000744 21 Atom 1.134872 -0.312230 -0.822642 22 Atom 2.154143 -0.687695 -1.466448 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000581 0.000741 0.000157 2 Atom 0.000095 0.000548 0.000017 3 Atom -0.000123 0.000653 -0.000054 4 Atom 0.000098 0.000183 0.000006 5 Atom -0.000478 0.000167 0.000001 6 Atom -0.002801 0.001613 -0.000480 7 Atom -0.002146 0.002430 -0.000960 8 Atom 0.001275 0.004328 0.000253 9 Atom -0.004501 -0.018715 -0.001670 10 Atom -0.008144 -0.005950 0.001938 11 Atom -0.004579 -0.001465 0.001086 12 Atom -0.013549 -0.001455 -0.001245 13 Atom -0.006385 0.003680 -0.008442 14 Atom -0.003588 -0.000290 0.003281 15 Atom -0.000813 -0.000060 0.000028 16 Atom -0.000823 0.000184 -0.000100 17 Atom -0.001126 -0.000503 0.000275 18 Atom -0.000394 -0.000156 0.000033 19 Atom 0.000285 -0.000945 0.000084 20 Atom 0.000207 -0.000651 -0.000071 21 Atom 0.932138 -0.228416 -0.095327 22 Atom 1.735362 -0.452528 -0.191669 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.517 -0.184 -0.172 -0.3418 0.7199 0.6041 1 H(1) Bbb -0.0009 -0.503 -0.180 -0.168 -0.0682 -0.6601 0.7481 Bcc 0.0019 1.020 0.364 0.340 0.9373 0.2145 0.2747 Baa -0.0009 -0.116 -0.041 -0.039 -0.0841 0.9753 0.2044 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 -0.2079 -0.2178 0.9536 Bcc 0.0017 0.228 0.081 0.076 0.9745 0.0377 0.2211 Baa -0.0007 -0.367 -0.131 -0.122 -0.1353 0.8370 0.5302 3 H(1) Bbb -0.0007 -0.358 -0.128 -0.119 -0.3224 -0.5432 0.7753 Bcc 0.0014 0.724 0.258 0.242 0.9369 -0.0660 0.3433 Baa -0.0005 -0.288 -0.103 -0.096 -0.1052 0.8993 0.4245 4 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 -0.0781 -0.4330 0.8980 Bcc 0.0011 0.568 0.203 0.189 0.9914 0.0614 0.1158 Baa -0.0015 -0.198 -0.071 -0.066 -0.0815 -0.4188 0.9044 5 C(13) Bbb -0.0014 -0.191 -0.068 -0.064 0.0844 0.9013 0.4250 Bcc 0.0029 0.389 0.139 0.130 0.9931 -0.1110 0.0381 Baa -0.0039 -0.519 -0.185 -0.173 -0.1429 0.0567 0.9881 6 C(13) Bbb -0.0034 -0.454 -0.162 -0.152 0.2833 0.9589 -0.0140 Bcc 0.0073 0.973 0.347 0.325 0.9483 -0.2779 0.1531 Baa -0.0025 -1.340 -0.478 -0.447 0.4142 0.9047 -0.1002 7 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 -0.3310 0.2522 0.9093 Bcc 0.0048 2.556 0.912 0.852 0.8479 -0.3435 0.4039 Baa -0.0054 -2.866 -1.023 -0.956 -0.2087 0.8760 0.4348 8 H(1) Bbb -0.0051 -2.699 -0.963 -0.900 -0.2193 -0.4752 0.8521 Bcc 0.0104 5.565 1.986 1.856 0.9531 0.0825 0.2912 Baa -0.0175 -2.352 -0.839 -0.785 0.4826 0.5247 0.7013 9 C(13) Bbb -0.0090 -1.212 -0.433 -0.404 -0.2209 0.8477 -0.4823 Bcc 0.0266 3.565 1.272 1.189 0.8475 -0.0779 -0.5250 Baa -0.0085 -4.532 -1.617 -1.512 0.5525 0.7712 0.3162 10 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 0.1360 -0.4577 0.8786 Bcc 0.0132 7.069 2.522 2.358 0.8223 -0.4425 -0.3578 Baa -0.0038 -2.012 -0.718 -0.671 0.4956 0.2176 0.8409 11 H(1) Bbb -0.0028 -1.497 -0.534 -0.499 0.5940 0.6215 -0.5109 Bcc 0.0066 3.509 1.252 1.171 -0.6337 0.7526 0.1788 Baa -0.0128 -1.718 -0.613 -0.573 0.8198 0.4626 0.3376 12 C(13) Bbb -0.0069 -0.925 -0.330 -0.309 -0.3012 -0.1530 0.9412 Bcc 0.0197 2.643 0.943 0.882 -0.4870 0.8733 -0.0139 Baa -0.0088 -4.714 -1.682 -1.573 -0.3308 0.2998 0.8948 13 H(1) Bbb -0.0071 -3.775 -1.347 -1.259 0.8817 0.4361 0.1799 Bcc 0.0159 8.489 3.029 2.832 -0.3363 0.8485 -0.4086 Baa -0.0106 -5.679 -2.026 -1.894 0.9904 0.1299 -0.0478 14 H(1) Bbb -0.0081 -4.342 -1.549 -1.448 0.0631 -0.1161 0.9912 Bcc 0.0188 10.021 3.576 3.343 -0.1232 0.9847 0.1232 Baa -0.0009 -0.123 -0.044 -0.041 0.3056 0.9293 -0.2072 15 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 0.0888 0.1889 0.9780 Bcc 0.0018 0.240 0.086 0.080 0.9480 -0.3173 -0.0248 Baa -0.0007 -0.384 -0.137 -0.128 0.3744 0.8565 0.3554 16 H(1) Bbb -0.0007 -0.367 -0.131 -0.122 -0.2397 -0.2808 0.9293 Bcc 0.0014 0.751 0.268 0.250 0.8957 -0.4332 0.1001 Baa -0.0010 -0.528 -0.188 -0.176 0.3353 0.8488 -0.4088 17 H(1) Bbb -0.0009 -0.503 -0.180 -0.168 0.3531 0.2890 0.8898 Bcc 0.0019 1.031 0.368 0.344 0.8734 -0.4427 -0.2028 Baa -0.0005 -0.290 -0.103 -0.097 0.2694 0.8178 0.5085 18 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 -0.0477 -0.5161 0.8552 Bcc 0.0011 0.570 0.203 0.190 0.9618 -0.2547 -0.1000 Baa -0.0016 0.119 0.043 0.040 -0.1896 0.7128 -0.6752 19 O(17) Bbb -0.0014 0.099 0.035 0.033 0.1129 0.6990 0.7062 Bcc 0.0030 -0.218 -0.078 -0.073 0.9753 0.0577 -0.2130 Baa -0.0009 -0.496 -0.177 -0.165 0.1145 0.7229 0.6814 20 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 0.2334 -0.6862 0.6889 Bcc 0.0018 0.972 0.347 0.324 0.9656 0.0801 -0.2472 Baa -0.8503 61.530 21.955 20.524 0.1672 -0.1162 0.9790 21 O(17) Bbb -0.7660 55.428 19.778 18.489 -0.4161 0.8919 0.1770 Bcc 1.6164 -116.958 -41.734 -39.013 0.8938 0.4370 -0.1008 Baa -1.5359 111.136 39.656 37.071 0.3398 -0.5177 0.7852 22 O(17) Bbb -1.4938 108.093 38.570 36.056 -0.2776 0.7425 0.6096 Bcc 3.0297 -219.229 -78.226 -73.127 0.8986 0.4251 -0.1086 --------------------------------------------------------------------------------- 1\1\GINC-NODE380\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M049\\0,2\H,-2.0427706 258,-1.8696940558,-1.2141519162\C,-2.514373306,-0.9147978958,-0.984269 3543\H,-2.660196819,-0.3636162885,-1.914132082\H,-3.4991818494,-1.1113 728322,-0.5548315171\C,-1.6521405201,-0.1216608731,-0.004975598\C,-0.2 591689309,0.0844717454,-0.6046833098\H,-0.3696671581,0.6205632896,-1.5 514570427\H,0.1447953081,-0.9013539317,-0.8421563778\C,0.72540891,0.82 34917051,0.293440186\H,0.7965066004,0.327845768,1.2613539353\H,0.38749 06727,1.8452125186,0.4795690435\C,2.1106631182,0.92535856,-0.308824231 \H,2.0892123692,1.3373747265,-1.318187686\H,2.7821577111,1.5124250585, 0.3157573507\C,-2.3313607537,1.2021371852,0.3422960574\H,-2.4108167531 ,1.8440612752,-0.5361748092\H,-1.7786206041,1.7325952318,1.1158454332\ H,-3.341661264,1.0218078115,0.7154184625\O,-1.4481923453,-0.8861951558 ,1.1829660578\H,-2.2994533814,-1.062797916,1.5852220402\O,2.7215613405 ,-0.3759937608,-0.4852879237\O,3.1013252807,-0.8841721657,0.6512012811 \\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0454428\S2=0.754579\S2-1= 0.\S2A=0.750014\RMSD=7.753e-09\RMSF=6.402e-06\Dipole=-1.19419,1.045007 4,-0.4461951\Quadrupole=-0.5997152,0.2821639,0.3175513,5.2112297,-2.31 4713,-0.0099725\PG=C01 [X(C6H13O3)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 5 days 1 hours 45 minutes 11.2 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 00:19:22 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r049-avtz.chk" ---- M049 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0427706258,-1.8696940558,-1.2141519162 C,0,-2.514373306,-0.9147978958,-0.9842693543 H,0,-2.660196819,-0.3636162885,-1.914132082 H,0,-3.4991818494,-1.1113728322,-0.5548315171 C,0,-1.6521405201,-0.1216608731,-0.004975598 C,0,-0.2591689309,0.0844717454,-0.6046833098 H,0,-0.3696671581,0.6205632896,-1.5514570427 H,0,0.1447953081,-0.9013539317,-0.8421563778 C,0,0.72540891,0.8234917051,0.293440186 H,0,0.7965066004,0.327845768,1.2613539353 H,0,0.3874906727,1.8452125186,0.4795690435 C,0,2.1106631182,0.92535856,-0.308824231 H,0,2.0892123692,1.3373747265,-1.318187686 H,0,2.7821577111,1.5124250585,0.3157573507 C,0,-2.3313607537,1.2021371852,0.3422960574 H,0,-2.4108167531,1.8440612752,-0.5361748092 H,0,-1.7786206041,1.7325952318,1.1158454332 H,0,-3.341661264,1.0218078115,0.7154184625 O,0,-1.4481923453,-0.8861951558,1.1829660578 H,0,-2.2994533814,-1.062797916,1.5852220402 O,0,2.7215613405,-0.3759937608,-0.4852879237 O,0,3.1013252807,-0.8841721657,0.6512012811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5269 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5305 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5279 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4273 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5239 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5139 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4484 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0909 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.092 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9579 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3016 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7162 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3914 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2514 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.794 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0856 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5165 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4261 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.1692 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.6477 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.146 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.5575 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.7821 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.2572 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4839 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.9874 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9644 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7422 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0933 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.1851 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7463 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.9145 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.1164 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.9195 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.7359 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.0652 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.861 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.9585 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.8387 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.5921 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1092 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.0501 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9745 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2355 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8099 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7543 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9029 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7392 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5603 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.6292 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.6341 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -57.7044 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.9565 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.7803 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.2901 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.4399 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.8233 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 62.1063 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 58.9559 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -56.2605 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -177.9397 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -63.6095 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -178.8258 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.495 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.8784 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.6621 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -60.0171 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.599 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.2335 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.7487 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.5441 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.6234 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.8918 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.5519 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.3843 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.1004 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -60.7141 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -178.4878 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 60.4493 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 54.3648 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -63.9667 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 176.4011 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 176.6729 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.3414 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -61.2908 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -66.4375 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 175.231 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 55.5988 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 52.3614 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 176.2237 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -63.5416 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 175.1063 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.0315 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 59.2033 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -69.5562 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 54.3061 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 174.5408 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -73.5632 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 165.4929 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 49.4054 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 -2.042771 -1.869694 -1.214152 2 6 0 -2.514373 -0.914798 -0.984269 3 1 0 -2.660197 -0.363616 -1.914132 4 1 0 -3.499182 -1.111373 -0.554832 5 6 0 -1.652141 -0.121661 -0.004976 6 6 0 -0.259169 0.084472 -0.604683 7 1 0 -0.369667 0.620563 -1.551457 8 1 0 0.144795 -0.901354 -0.842156 9 6 0 0.725409 0.823492 0.293440 10 1 0 0.796507 0.327846 1.261354 11 1 0 0.387491 1.845213 0.479569 12 6 0 2.110663 0.925359 -0.308824 13 1 0 2.089212 1.337375 -1.318188 14 1 0 2.782158 1.512425 0.315757 15 6 0 -2.331361 1.202137 0.342296 16 1 0 -2.410817 1.844061 -0.536175 17 1 0 -1.778621 1.732595 1.115845 18 1 0 -3.341661 1.021808 0.715418 19 8 0 -1.448192 -0.886195 1.182966 20 1 0 -2.299453 -1.062798 1.585222 21 8 0 2.721561 -0.375994 -0.485288 22 8 0 3.101325 -0.884172 0.651201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089533 0.000000 3 H 1.771851 1.090738 0.000000 4 H 1.769432 1.092203 1.763727 0.000000 5 C 2.161092 1.526934 2.172464 2.166433 0.000000 6 C 2.715042 2.495711 2.771349 3.454014 1.530526 7 H 3.019012 2.697925 2.519260 3.713048 2.141784 8 H 2.421055 2.662997 3.050619 3.661316 2.130205 9 C 4.145950 3.892349 4.212473 4.723392 2.575870 10 H 4.361056 4.189142 4.744537 4.880863 2.793120 11 H 4.751357 4.263953 4.460620 4.991754 2.874625 12 C 5.087529 5.023282 5.196111 5.973203 3.917559 13 H 5.231577 5.135833 5.079902 6.148921 4.225048 14 H 6.087634 5.969483 6.173424 6.862759 4.736677 15 C 3.455714 2.504932 2.766078 2.742439 1.527867 16 H 3.793032 2.796930 2.614344 3.149520 2.172976 17 H 4.298273 3.458396 3.788409 3.720168 2.170369 18 H 3.710949 2.706249 3.049316 2.487731 2.163555 19 O 2.658377 2.415465 3.366610 2.697629 1.427345 20 H 2.924630 2.582708 3.586707 2.453882 1.957928 21 O 5.045913 5.287183 5.568220 6.264444 4.407341 22 O 5.559903 5.849083 6.328274 6.713630 4.858748 6 7 8 9 10 6 C 0.000000 7 H 1.093611 0.000000 8 H 1.091528 1.756135 0.000000 9 C 1.523867 2.154998 2.145177 0.000000 10 H 2.157725 3.059011 2.521986 1.089760 0.000000 11 H 2.166559 2.489603 3.057693 1.092129 1.755245 12 C 2.531941 2.790891 2.736048 1.513945 2.132953 13 H 2.755676 2.571832 3.003210 2.172874 3.056840 14 H 3.483666 3.770399 3.758028 2.169180 2.498037 15 C 2.537701 2.787969 3.458172 3.080519 3.375294 16 H 2.780366 2.587284 3.763254 3.400843 3.977052 17 H 2.825821 3.215007 3.804075 2.788007 2.936967 18 H 3.481814 3.759318 4.275508 4.093709 4.231319 19 O 2.356196 3.303121 2.576618 2.904966 2.553177 20 H 3.205413 4.049264 3.448562 3.791646 3.409362 21 O 3.018449 3.418411 2.653880 2.455567 2.692951 22 O 3.715971 4.377639 3.312323 2.947726 2.674596 11 12 13 14 15 11 H 0.000000 12 C 2.106423 0.000000 13 H 2.526991 1.090427 0.000000 14 H 2.423223 1.088878 1.783422 0.000000 15 C 2.797238 4.498015 4.724083 5.122993 0.000000 16 H 2.976955 4.619468 4.595491 5.272832 1.090913 17 H 2.260435 4.219934 4.587030 4.635657 1.088708 18 H 3.826251 5.548533 5.807713 6.156427 1.091992 19 O 3.365277 4.262935 4.869627 4.939766 2.418232 20 H 4.110798 5.195123 5.783684 5.836616 2.583760 21 O 3.363420 1.448397 2.007291 2.052187 5.357930 22 O 3.852778 2.275404 3.136580 2.440916 5.827709 16 17 18 19 20 16 H 0.000000 17 H 1.772362 0.000000 18 H 1.763252 1.763138 0.000000 19 O 3.366956 2.640407 2.728425 0.000000 20 H 3.600355 2.881979 2.487637 0.957937 0.000000 21 O 5.592186 5.221246 6.337051 4.519980 5.474422 22 O 6.263931 5.556729 6.719298 4.580490 5.483859 21 22 21 O 0.000000 22 O 1.301566 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -2.053561 -1.789406 -1.301885 2 6 0 -2.518350 -0.846262 -1.016345 3 1 0 -2.670750 -0.245345 -1.913777 4 1 0 -3.499785 -1.061484 -0.588125 5 6 0 -1.642743 -0.110466 -0.004692 6 6 0 -0.254808 0.121731 -0.606548 7 1 0 -0.372123 0.708340 -1.522032 8 1 0 0.142127 -0.851606 -0.900641 9 6 0 0.742080 0.807335 0.319915 10 1 0 0.820397 0.260143 1.259077 11 1 0 0.410850 1.818995 0.563998 12 6 0 2.121780 0.935587 -0.290009 13 1 0 2.092302 1.401288 -1.275547 14 1 0 2.802182 1.485455 0.358337 15 6 0 -2.312234 1.195611 0.419953 16 1 0 -2.397334 1.884101 -0.421967 17 1 0 -1.749375 1.681452 1.215210 18 1 0 -3.319638 0.999742 0.793072 19 8 0 -1.430679 -0.938526 1.138400 20 1 0 -2.278748 -1.132904 1.539199 21 8 0 2.724748 -0.356961 -0.542205 22 8 0 3.113320 -0.927011 0.561484 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0659611 0.7538601 0.7236787 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5129928855 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 488.4985577040 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r049-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -462.045442793 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0059 = 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: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11108386D+03 **** Warning!!: The largest beta MO coefficient is 0.10652785D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.54D+01 9.01D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.45D+00 5.04D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.32D-01 8.08D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.64D-03 1.02D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.25D-05 1.32D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.47D-07 1.03D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 6.94D-09 7.69D-06. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.05D-11 7.49D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.54D-13 5.69D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 8.04D-15 5.92D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.10D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 69 vectors. Isotropic polarizability for W= 0.000000 89.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36835 -19.31618 -19.25260 -10.35065 -10.34797 Alpha occ. eigenvalues -- -10.29137 -10.28623 -10.28066 -10.27861 -1.30268 Alpha occ. eigenvalues -- -1.13154 -0.98382 -0.91163 -0.86255 -0.79851 Alpha occ. eigenvalues -- -0.78461 -0.70807 -0.66956 -0.61782 -0.60019 Alpha occ. eigenvalues -- -0.59198 -0.58296 -0.55456 -0.53914 -0.51699 Alpha occ. eigenvalues -- -0.51057 -0.48952 -0.48812 -0.47425 -0.45208 Alpha occ. eigenvalues -- -0.44180 -0.43139 -0.42577 -0.40307 -0.36444 Alpha occ. eigenvalues -- -0.36180 -0.35842 Alpha virt. eigenvalues -- 0.02523 0.03178 0.03558 0.04246 0.05074 Alpha virt. eigenvalues -- 0.05256 0.05692 0.05943 0.06471 0.07449 Alpha virt. eigenvalues -- 0.07894 0.08350 0.08578 0.10165 0.10836 Alpha virt. eigenvalues -- 0.11079 0.11258 0.11675 0.12276 0.12509 Alpha virt. eigenvalues -- 0.12851 0.13275 0.13589 0.13934 0.14412 Alpha virt. eigenvalues -- 0.14730 0.15295 0.15843 0.15877 0.16023 Alpha virt. eigenvalues -- 0.17072 0.17543 0.18309 0.18634 0.19215 Alpha virt. eigenvalues -- 0.19772 0.20648 0.20716 0.21255 0.22247 Alpha virt. eigenvalues -- 0.22354 0.22905 0.23218 0.23533 0.24020 Alpha virt. eigenvalues -- 0.24451 0.24717 0.25115 0.25456 0.26117 Alpha virt. eigenvalues -- 0.26477 0.27062 0.27387 0.27998 0.28635 Alpha virt. eigenvalues -- 0.28835 0.29163 0.30378 0.30507 0.31025 Alpha virt. eigenvalues -- 0.31360 0.31767 0.32447 0.32608 0.33500 Alpha virt. eigenvalues -- 0.34016 0.34653 0.35086 0.35448 0.35514 Alpha virt. eigenvalues -- 0.36609 0.36756 0.37049 0.37617 0.37799 Alpha virt. eigenvalues -- 0.38174 0.38788 0.38961 0.39688 0.40036 Alpha virt. eigenvalues -- 0.40502 0.40775 0.41179 0.41596 0.41992 Alpha virt. eigenvalues -- 0.42270 0.42550 0.43223 0.43637 0.43948 Alpha virt. eigenvalues -- 0.44391 0.44700 0.44865 0.45889 0.46378 Alpha virt. eigenvalues -- 0.47009 0.47300 0.47625 0.48060 0.48286 Alpha virt. eigenvalues -- 0.48740 0.49494 0.50292 0.50530 0.50877 Alpha virt. eigenvalues -- 0.51862 0.52637 0.52706 0.53371 0.53655 Alpha virt. eigenvalues -- 0.54132 0.54372 0.54780 0.55467 0.56145 Alpha virt. eigenvalues -- 0.56914 0.57365 0.57947 0.58447 0.58712 Alpha virt. eigenvalues -- 0.59211 0.59669 0.60347 0.60975 0.61547 Alpha virt. eigenvalues -- 0.62262 0.62441 0.63187 0.64186 0.64339 Alpha virt. eigenvalues -- 0.65567 0.66232 0.66571 0.67783 0.68456 Alpha virt. eigenvalues -- 0.69150 0.70139 0.70567 0.71258 0.71732 Alpha virt. eigenvalues -- 0.72775 0.72873 0.73673 0.74205 0.74973 Alpha virt. eigenvalues -- 0.76259 0.76755 0.77000 0.77373 0.77582 Alpha virt. eigenvalues -- 0.78125 0.78989 0.79829 0.80159 0.80355 Alpha virt. eigenvalues -- 0.80955 0.81979 0.82469 0.82683 0.83201 Alpha virt. eigenvalues -- 0.84195 0.85333 0.85400 0.85966 0.86463 Alpha virt. eigenvalues -- 0.86834 0.87989 0.88442 0.89004 0.89209 Alpha virt. eigenvalues -- 0.89593 0.90392 0.91109 0.91698 0.91890 Alpha virt. eigenvalues -- 0.93120 0.93405 0.93796 0.94328 0.94898 Alpha virt. eigenvalues -- 0.95219 0.95815 0.96821 0.97023 0.97970 Alpha virt. eigenvalues -- 0.98647 0.99087 0.99598 1.00547 1.01191 Alpha virt. eigenvalues -- 1.01838 1.02405 1.02644 1.03294 1.03625 Alpha virt. eigenvalues -- 1.04282 1.05014 1.05386 1.06037 1.06356 Alpha virt. eigenvalues -- 1.06618 1.08187 1.08614 1.09369 1.10341 Alpha virt. eigenvalues -- 1.10801 1.11359 1.12045 1.12641 1.12753 Alpha virt. eigenvalues -- 1.13377 1.14005 1.14532 1.14661 1.15738 Alpha virt. eigenvalues -- 1.16752 1.17792 1.18662 1.19048 1.20288 Alpha virt. eigenvalues -- 1.20473 1.21090 1.21655 1.21790 1.23017 Alpha virt. eigenvalues -- 1.24115 1.24833 1.25012 1.25963 1.26949 Alpha virt. eigenvalues -- 1.27336 1.28089 1.29630 1.30433 1.30674 Alpha virt. eigenvalues -- 1.31720 1.32247 1.32870 1.33851 1.34840 Alpha virt. eigenvalues -- 1.35700 1.36649 1.38154 1.38250 1.38829 Alpha virt. eigenvalues -- 1.39390 1.39560 1.40832 1.41933 1.42622 Alpha virt. eigenvalues -- 1.43015 1.43801 1.44584 1.45253 1.46716 Alpha virt. eigenvalues -- 1.47408 1.48097 1.48519 1.48683 1.50108 Alpha virt. eigenvalues -- 1.50198 1.50982 1.52159 1.52260 1.52666 Alpha virt. eigenvalues -- 1.53686 1.54066 1.55061 1.55213 1.56077 Alpha virt. eigenvalues -- 1.56414 1.57662 1.58523 1.59010 1.59333 Alpha virt. eigenvalues -- 1.60267 1.60706 1.61125 1.61766 1.62001 Alpha virt. eigenvalues -- 1.62743 1.63898 1.64500 1.65417 1.65496 Alpha virt. eigenvalues -- 1.65827 1.66571 1.67064 1.68381 1.68810 Alpha virt. eigenvalues -- 1.70025 1.70112 1.70453 1.71753 1.73331 Alpha virt. eigenvalues -- 1.74171 1.74662 1.75212 1.76251 1.76519 Alpha virt. eigenvalues -- 1.76797 1.77701 1.78038 1.78689 1.79325 Alpha virt. eigenvalues -- 1.80307 1.81319 1.82107 1.82917 1.84543 Alpha virt. eigenvalues -- 1.85028 1.85855 1.86901 1.87481 1.88088 Alpha virt. eigenvalues -- 1.89155 1.89732 1.90369 1.90973 1.93002 Alpha virt. eigenvalues -- 1.93106 1.94228 1.95884 1.96981 1.97376 Alpha virt. eigenvalues -- 1.97804 1.98721 1.99182 2.00027 2.01384 Alpha virt. eigenvalues -- 2.02488 2.03194 2.03474 2.05050 2.05209 Alpha virt. eigenvalues -- 2.06699 2.07609 2.08254 2.09202 2.09517 Alpha virt. eigenvalues -- 2.11590 2.11987 2.12656 2.14182 2.14826 Alpha virt. eigenvalues -- 2.15182 2.16069 2.17043 2.18109 2.18971 Alpha virt. eigenvalues -- 2.19305 2.20123 2.21247 2.21759 2.22847 Alpha virt. eigenvalues -- 2.23280 2.25305 2.25902 2.27736 2.28642 Alpha virt. eigenvalues -- 2.30029 2.30316 2.31087 2.32306 2.34484 Alpha virt. eigenvalues -- 2.35769 2.36490 2.36949 2.38078 2.39145 Alpha virt. eigenvalues -- 2.41237 2.42528 2.43353 2.45136 2.46894 Alpha virt. eigenvalues -- 2.48209 2.49376 2.49979 2.51872 2.53464 Alpha virt. eigenvalues -- 2.55288 2.56956 2.57278 2.57990 2.59447 Alpha virt. eigenvalues -- 2.62668 2.62907 2.65758 2.68069 2.68159 Alpha virt. eigenvalues -- 2.70776 2.73147 2.75591 2.77210 2.77889 Alpha virt. eigenvalues -- 2.79631 2.82734 2.83875 2.86302 2.90045 Alpha virt. eigenvalues -- 2.90642 2.90852 2.93898 2.96604 2.97262 Alpha virt. eigenvalues -- 2.99037 3.00382 3.00665 3.03309 3.05973 Alpha virt. eigenvalues -- 3.07973 3.10177 3.11344 3.15990 3.17350 Alpha virt. eigenvalues -- 3.22982 3.23183 3.26325 3.27171 3.28786 Alpha virt. eigenvalues -- 3.30408 3.32650 3.33591 3.34556 3.35892 Alpha virt. eigenvalues -- 3.37249 3.39131 3.39735 3.41099 3.43200 Alpha virt. eigenvalues -- 3.44361 3.44793 3.47785 3.48212 3.49471 Alpha virt. eigenvalues -- 3.49916 3.50456 3.51418 3.52636 3.53300 Alpha virt. eigenvalues -- 3.54659 3.55261 3.57129 3.57636 3.58254 Alpha virt. eigenvalues -- 3.58691 3.59953 3.62401 3.62791 3.63738 Alpha virt. eigenvalues -- 3.64678 3.65557 3.66908 3.67763 3.69097 Alpha virt. eigenvalues -- 3.70049 3.70523 3.71630 3.72993 3.74248 Alpha virt. eigenvalues -- 3.75036 3.76571 3.76837 3.78739 3.79709 Alpha virt. eigenvalues -- 3.80846 3.81409 3.82199 3.84512 3.84858 Alpha virt. eigenvalues -- 3.86295 3.87235 3.87670 3.88755 3.90835 Alpha virt. eigenvalues -- 3.91837 3.93212 3.94030 3.95309 3.97563 Alpha virt. eigenvalues -- 3.97823 3.99492 3.99647 4.00742 4.03263 Alpha virt. eigenvalues -- 4.04301 4.06289 4.06609 4.07012 4.07987 Alpha virt. eigenvalues -- 4.09106 4.09538 4.11393 4.12221 4.13373 Alpha virt. eigenvalues -- 4.14192 4.15372 4.16488 4.18320 4.19569 Alpha virt. eigenvalues -- 4.21028 4.21516 4.22896 4.25634 4.26415 Alpha virt. eigenvalues -- 4.27829 4.28573 4.30362 4.31937 4.33916 Alpha virt. eigenvalues -- 4.34923 4.36620 4.37913 4.38920 4.42048 Alpha virt. eigenvalues -- 4.43016 4.44942 4.44963 4.45573 4.46690 Alpha virt. eigenvalues -- 4.47816 4.49981 4.50480 4.51309 4.53219 Alpha virt. eigenvalues -- 4.55873 4.56760 4.57203 4.57900 4.60766 Alpha virt. eigenvalues -- 4.61531 4.62945 4.64016 4.64908 4.66699 Alpha virt. eigenvalues -- 4.66983 4.68417 4.69930 4.71564 4.72294 Alpha virt. eigenvalues -- 4.75019 4.75300 4.77890 4.79392 4.79756 Alpha virt. eigenvalues -- 4.81162 4.83177 4.86153 4.86839 4.88252 Alpha virt. eigenvalues -- 4.89333 4.91427 4.91957 4.94043 4.95742 Alpha virt. eigenvalues -- 4.97768 4.98600 5.00813 5.03428 5.05264 Alpha virt. eigenvalues -- 5.05869 5.08100 5.09000 5.09789 5.10897 Alpha virt. eigenvalues -- 5.11827 5.13245 5.13829 5.15417 5.16808 Alpha virt. eigenvalues -- 5.17570 5.18757 5.19788 5.22155 5.24413 Alpha virt. eigenvalues -- 5.25505 5.26548 5.27269 5.29252 5.29648 Alpha virt. eigenvalues -- 5.31862 5.32440 5.35233 5.35883 5.37557 Alpha virt. eigenvalues -- 5.40007 5.40319 5.41369 5.45552 5.47063 Alpha virt. eigenvalues -- 5.49058 5.50308 5.51441 5.52764 5.55972 Alpha virt. eigenvalues -- 5.56545 5.59589 5.61249 5.63098 5.66050 Alpha virt. eigenvalues -- 5.67682 5.69471 5.71461 5.74707 5.78386 Alpha virt. eigenvalues -- 5.82047 5.83943 5.85465 5.88197 5.89937 Alpha virt. eigenvalues -- 5.91321 5.92665 5.94146 5.97420 5.98659 Alpha virt. eigenvalues -- 6.00819 6.02020 6.05206 6.07285 6.08217 Alpha virt. eigenvalues -- 6.13540 6.16878 6.17601 6.20694 6.25444 Alpha virt. eigenvalues -- 6.26234 6.34219 6.41000 6.42770 6.47157 Alpha virt. eigenvalues -- 6.49548 6.53990 6.55442 6.59539 6.60051 Alpha virt. eigenvalues -- 6.62536 6.65418 6.66540 6.67356 6.68973 Alpha virt. eigenvalues -- 6.70724 6.75159 6.76225 6.76426 6.78762 Alpha virt. eigenvalues -- 6.79996 6.88218 6.93353 6.96838 7.05895 Alpha virt. eigenvalues -- 7.09825 7.12757 7.16843 7.18229 7.24110 Alpha virt. eigenvalues -- 7.25940 7.27117 7.33093 7.38210 7.44527 Alpha virt. eigenvalues -- 7.55352 7.66081 7.76769 7.92681 7.97197 Alpha virt. eigenvalues -- 8.24021 8.33039 13.23433 14.87301 16.74202 Alpha virt. eigenvalues -- 17.30577 17.65632 17.77427 17.98316 18.43029 Alpha virt. eigenvalues -- 19.40053 Beta occ. eigenvalues -- -19.35956 -19.29930 -19.25259 -10.35065 -10.34831 Beta occ. eigenvalues -- -10.29109 -10.28623 -10.28065 -10.27861 -1.27438 Beta occ. eigenvalues -- -1.13154 -0.95588 -0.90762 -0.85576 -0.79848 Beta occ. eigenvalues -- -0.77923 -0.70189 -0.66865 -0.60289 -0.59066 Beta occ. eigenvalues -- -0.58241 -0.56875 -0.53921 -0.52975 -0.51574 Beta occ. eigenvalues -- -0.50530 -0.48706 -0.47772 -0.45570 -0.45117 Beta occ. eigenvalues -- -0.43507 -0.42993 -0.42431 -0.40041 -0.36277 Beta occ. eigenvalues -- -0.34394 Beta virt. eigenvalues -- -0.02608 0.02536 0.03223 0.03564 0.04282 Beta virt. eigenvalues -- 0.05097 0.05284 0.05713 0.05962 0.06502 Beta virt. eigenvalues -- 0.07476 0.07913 0.08349 0.08651 0.10168 Beta virt. eigenvalues -- 0.10882 0.11115 0.11282 0.11759 0.12319 Beta virt. eigenvalues -- 0.12546 0.12863 0.13281 0.13615 0.13938 Beta virt. eigenvalues -- 0.14446 0.14762 0.15445 0.15916 0.16033 Beta virt. eigenvalues -- 0.16125 0.17116 0.17597 0.18366 0.18758 Beta virt. eigenvalues -- 0.19348 0.19772 0.20732 0.20834 0.21288 Beta virt. eigenvalues -- 0.22311 0.22416 0.23202 0.23386 0.23552 Beta virt. eigenvalues -- 0.24195 0.24535 0.24786 0.25124 0.25555 Beta virt. eigenvalues -- 0.26199 0.26823 0.27189 0.27655 0.28091 Beta virt. eigenvalues -- 0.28718 0.28865 0.29472 0.30462 0.30583 Beta virt. eigenvalues -- 0.31074 0.31395 0.31814 0.32522 0.32684 Beta virt. eigenvalues -- 0.33555 0.34084 0.34683 0.35117 0.35488 Beta virt. eigenvalues -- 0.35552 0.36651 0.36781 0.37066 0.37647 Beta virt. eigenvalues -- 0.37810 0.38192 0.38807 0.39017 0.39702 Beta virt. eigenvalues -- 0.40063 0.40514 0.40791 0.41212 0.41693 Beta virt. eigenvalues -- 0.42031 0.42295 0.42578 0.43251 0.43690 Beta virt. eigenvalues -- 0.43957 0.44432 0.44731 0.44899 0.45957 Beta virt. eigenvalues -- 0.46388 0.47039 0.47306 0.47656 0.48121 Beta virt. eigenvalues -- 0.48299 0.48771 0.49552 0.50308 0.50576 Beta virt. eigenvalues -- 0.50926 0.51870 0.52641 0.52739 0.53385 Beta virt. eigenvalues -- 0.53700 0.54198 0.54413 0.54819 0.55495 Beta virt. eigenvalues -- 0.56165 0.56925 0.57382 0.57997 0.58483 Beta virt. eigenvalues -- 0.58775 0.59260 0.59754 0.60402 0.61017 Beta virt. eigenvalues -- 0.61623 0.62294 0.62470 0.63208 0.64247 Beta virt. eigenvalues -- 0.64361 0.65605 0.66280 0.66673 0.67829 Beta virt. eigenvalues -- 0.68477 0.69224 0.70168 0.70673 0.71335 Beta virt. eigenvalues -- 0.71789 0.72796 0.72885 0.73732 0.74267 Beta virt. eigenvalues -- 0.75093 0.76388 0.76791 0.77102 0.77400 Beta virt. eigenvalues -- 0.77665 0.78206 0.79020 0.80012 0.80386 Beta virt. eigenvalues -- 0.80474 0.80993 0.82046 0.82537 0.82765 Beta virt. eigenvalues -- 0.83391 0.84235 0.85452 0.85461 0.86019 Beta virt. eigenvalues -- 0.86505 0.86898 0.88039 0.88493 0.89047 Beta virt. eigenvalues -- 0.89279 0.89686 0.90478 0.91221 0.91815 Beta virt. eigenvalues -- 0.92071 0.93194 0.93465 0.93940 0.94385 Beta virt. eigenvalues -- 0.94964 0.95287 0.95878 0.96873 0.97144 Beta virt. eigenvalues -- 0.98065 0.98681 0.99333 0.99747 1.00718 Beta virt. eigenvalues -- 1.01211 1.01890 1.02466 1.02753 1.03369 Beta virt. eigenvalues -- 1.03661 1.04431 1.05099 1.05450 1.06122 Beta virt. eigenvalues -- 1.06453 1.06680 1.08221 1.08643 1.09496 Beta virt. eigenvalues -- 1.10357 1.10824 1.11409 1.12072 1.12672 Beta virt. eigenvalues -- 1.12815 1.13411 1.14041 1.14592 1.14690 Beta virt. eigenvalues -- 1.15745 1.16786 1.17835 1.18675 1.19135 Beta virt. eigenvalues -- 1.20310 1.20533 1.21157 1.21696 1.21826 Beta virt. eigenvalues -- 1.23122 1.24154 1.24859 1.25141 1.26020 Beta virt. eigenvalues -- 1.27049 1.27357 1.28142 1.29641 1.30461 Beta virt. eigenvalues -- 1.30681 1.31798 1.32274 1.32997 1.33882 Beta virt. eigenvalues -- 1.34867 1.35791 1.36702 1.38253 1.38277 Beta virt. eigenvalues -- 1.38870 1.39457 1.39585 1.40888 1.41965 Beta virt. eigenvalues -- 1.42700 1.43028 1.43921 1.44676 1.45298 Beta virt. eigenvalues -- 1.46789 1.47486 1.48115 1.48553 1.48743 Beta virt. eigenvalues -- 1.50229 1.50363 1.51037 1.52175 1.52333 Beta virt. eigenvalues -- 1.52709 1.53798 1.54122 1.55095 1.55273 Beta virt. eigenvalues -- 1.56095 1.56471 1.57751 1.58585 1.59062 Beta virt. eigenvalues -- 1.59374 1.60299 1.60819 1.61155 1.61834 Beta virt. eigenvalues -- 1.62048 1.62853 1.63925 1.64550 1.65495 Beta virt. eigenvalues -- 1.65558 1.65839 1.66611 1.67110 1.68472 Beta virt. eigenvalues -- 1.68871 1.70053 1.70157 1.70512 1.71836 Beta virt. eigenvalues -- 1.73408 1.74206 1.74748 1.75275 1.76299 Beta virt. eigenvalues -- 1.76615 1.76829 1.77767 1.78061 1.78720 Beta virt. eigenvalues -- 1.79485 1.80382 1.81498 1.82190 1.82947 Beta virt. eigenvalues -- 1.84606 1.85160 1.86013 1.86959 1.87571 Beta virt. eigenvalues -- 1.88160 1.89301 1.89796 1.90402 1.91049 Beta virt. eigenvalues -- 1.93056 1.93203 1.94290 1.96194 1.97059 Beta virt. eigenvalues -- 1.97496 1.98016 1.98872 1.99278 2.00247 Beta virt. eigenvalues -- 2.01496 2.02527 2.03441 2.03862 2.05278 Beta virt. eigenvalues -- 2.05429 2.06915 2.07857 2.08469 2.09242 Beta virt. eigenvalues -- 2.09726 2.11721 2.12112 2.12998 2.14509 Beta virt. eigenvalues -- 2.15237 2.15607 2.16438 2.17298 2.18222 Beta virt. eigenvalues -- 2.19323 2.19639 2.20453 2.21801 2.22311 Beta virt. eigenvalues -- 2.23016 2.23389 2.25556 2.26333 2.27975 Beta virt. eigenvalues -- 2.29067 2.30225 2.30974 2.31521 2.32514 Beta virt. eigenvalues -- 2.34628 2.35960 2.36772 2.37142 2.38215 Beta virt. eigenvalues -- 2.39659 2.41452 2.42716 2.43631 2.45275 Beta virt. eigenvalues -- 2.47269 2.48375 2.49705 2.50296 2.52032 Beta virt. eigenvalues -- 2.53629 2.55471 2.57041 2.57568 2.58214 Beta virt. eigenvalues -- 2.59672 2.62901 2.63085 2.66058 2.68322 Beta virt. eigenvalues -- 2.68592 2.70853 2.73373 2.75756 2.77344 Beta virt. eigenvalues -- 2.78096 2.79954 2.82863 2.84316 2.86376 Beta virt. eigenvalues -- 2.90145 2.91103 2.91503 2.94344 2.96789 Beta virt. eigenvalues -- 2.97541 2.99330 3.00485 3.00796 3.03486 Beta virt. eigenvalues -- 3.06068 3.08030 3.10264 3.11414 3.16165 Beta virt. eigenvalues -- 3.17926 3.23186 3.23688 3.26630 3.27376 Beta virt. eigenvalues -- 3.29007 3.30437 3.32852 3.33878 3.34821 Beta virt. eigenvalues -- 3.36069 3.37351 3.39305 3.39801 3.41212 Beta virt. eigenvalues -- 3.43291 3.44431 3.44975 3.47948 3.48308 Beta virt. eigenvalues -- 3.49569 3.50037 3.50533 3.51526 3.52700 Beta virt. eigenvalues -- 3.53346 3.54685 3.55300 3.57153 3.57652 Beta virt. eigenvalues -- 3.58321 3.58743 3.60012 3.62456 3.62877 Beta virt. eigenvalues -- 3.63770 3.64734 3.65607 3.66922 3.67786 Beta virt. eigenvalues -- 3.69127 3.70082 3.70572 3.71660 3.73015 Beta virt. eigenvalues -- 3.74294 3.75073 3.76631 3.76863 3.78780 Beta virt. eigenvalues -- 3.79797 3.80867 3.81443 3.82293 3.84536 Beta virt. eigenvalues -- 3.84929 3.86327 3.87278 3.87684 3.88793 Beta virt. eigenvalues -- 3.90893 3.91882 3.93284 3.94077 3.95352 Beta virt. eigenvalues -- 3.97616 3.97937 3.99562 3.99724 4.00817 Beta virt. eigenvalues -- 4.03293 4.04347 4.06314 4.06653 4.07298 Beta virt. eigenvalues -- 4.08221 4.09212 4.09601 4.11446 4.12252 Beta virt. eigenvalues -- 4.13501 4.14254 4.15420 4.16592 4.18405 Beta virt. eigenvalues -- 4.19685 4.21409 4.21802 4.23151 4.25815 Beta virt. eigenvalues -- 4.26465 4.27946 4.28854 4.30463 4.32042 Beta virt. eigenvalues -- 4.34087 4.35204 4.36757 4.38355 4.39515 Beta virt. eigenvalues -- 4.42467 4.43222 4.45070 4.45225 4.45620 Beta virt. eigenvalues -- 4.46727 4.48266 4.50088 4.50579 4.52224 Beta virt. eigenvalues -- 4.53435 4.55899 4.56839 4.57393 4.57986 Beta virt. eigenvalues -- 4.60956 4.61710 4.63231 4.64036 4.65235 Beta virt. eigenvalues -- 4.66875 4.67114 4.68766 4.70254 4.71766 Beta virt. eigenvalues -- 4.72561 4.75141 4.75406 4.78024 4.79522 Beta virt. eigenvalues -- 4.79866 4.81730 4.83558 4.86182 4.86859 Beta virt. eigenvalues -- 4.88393 4.89376 4.91502 4.92015 4.94102 Beta virt. eigenvalues -- 4.95806 4.97902 4.98736 5.00875 5.03529 Beta virt. eigenvalues -- 5.05363 5.05912 5.08365 5.09026 5.09831 Beta virt. eigenvalues -- 5.10945 5.11883 5.13351 5.13865 5.15437 Beta virt. eigenvalues -- 5.16834 5.17624 5.18797 5.19837 5.22202 Beta virt. eigenvalues -- 5.24517 5.25531 5.26561 5.27290 5.29298 Beta virt. eigenvalues -- 5.29713 5.31886 5.32497 5.35289 5.35922 Beta virt. eigenvalues -- 5.37596 5.40052 5.40335 5.41441 5.45568 Beta virt. eigenvalues -- 5.47088 5.49111 5.50402 5.51473 5.52810 Beta virt. eigenvalues -- 5.56012 5.56580 5.59603 5.61279 5.63237 Beta virt. eigenvalues -- 5.66082 5.67701 5.69920 5.71634 5.74901 Beta virt. eigenvalues -- 5.78511 5.82180 5.84057 5.85949 5.88604 Beta virt. eigenvalues -- 5.90746 5.91431 5.92889 5.95336 5.97624 Beta virt. eigenvalues -- 5.98809 6.01174 6.02121 6.05507 6.07736 Beta virt. eigenvalues -- 6.08691 6.13676 6.17231 6.18585 6.23703 Beta virt. eigenvalues -- 6.27506 6.29871 6.35351 6.42260 6.43757 Beta virt. eigenvalues -- 6.49382 6.50288 6.54843 6.55492 6.59569 Beta virt. eigenvalues -- 6.62025 6.62717 6.66052 6.66854 6.68194 Beta virt. eigenvalues -- 6.70844 6.70955 6.75223 6.77857 6.78808 Beta virt. eigenvalues -- 6.82506 6.84034 6.89683 6.96973 6.99903 Beta virt. eigenvalues -- 7.05992 7.09862 7.16666 7.18239 7.18986 Beta virt. eigenvalues -- 7.25156 7.27150 7.28809 7.34465 7.38314 Beta virt. eigenvalues -- 7.47565 7.55361 7.66104 7.77755 7.93907 Beta virt. eigenvalues -- 7.97277 8.25069 8.33041 13.26353 14.88696 Beta virt. eigenvalues -- 16.74207 17.30580 17.65638 17.77427 17.98320 Beta virt. eigenvalues -- 18.43036 19.40054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.429789 0.467842 0.021564 -0.027277 -0.018804 -0.040110 2 C 0.467842 6.818493 0.424451 0.420019 -0.345453 0.000830 3 H 0.021564 0.424451 0.378089 -0.009190 0.004368 -0.035448 4 H -0.027277 0.420019 -0.009190 0.394603 -0.050550 0.022949 5 C -0.018804 -0.345453 0.004368 -0.050550 6.514609 -0.913439 6 C -0.040110 0.000830 -0.035448 0.022949 -0.913439 6.731012 7 H -0.019476 0.031947 -0.020433 0.005802 -0.368509 0.425837 8 H -0.052982 -0.138421 -0.017397 0.001730 -0.086646 0.413449 9 C 0.003281 -0.025962 0.003602 -0.000733 0.153549 -0.057582 10 H 0.003594 0.017254 0.000595 -0.000210 -0.031158 -0.004775 11 H 0.000973 -0.007005 0.002548 -0.000906 0.068069 -0.067348 12 C 0.001435 -0.006806 0.001262 0.000029 -0.077982 0.060053 13 H -0.000509 -0.001063 0.000141 0.000051 -0.004154 -0.025342 14 H -0.000054 0.000661 -0.000004 0.000097 0.000350 0.019419 15 C -0.007371 -0.071628 -0.011350 -0.027025 -0.209026 -0.071796 16 H -0.002951 -0.039898 -0.007101 -0.000171 0.006280 0.028624 17 H -0.001095 -0.004309 -0.000038 -0.002519 -0.013804 -0.110149 18 H 0.000186 -0.020162 -0.000542 -0.009195 -0.114731 0.032583 19 O 0.014342 0.049403 -0.000233 -0.002162 -0.708315 0.177303 20 H 0.006632 -0.013302 -0.004573 0.002869 0.067703 -0.044200 21 O -0.000174 -0.000455 0.000055 0.000020 -0.004184 0.012771 22 O 0.000568 -0.000822 0.000037 -0.000059 -0.000286 -0.003558 7 8 9 10 11 12 1 H -0.019476 -0.052982 0.003281 0.003594 0.000973 0.001435 2 C 0.031947 -0.138421 -0.025962 0.017254 -0.007005 -0.006806 3 H -0.020433 -0.017397 0.003602 0.000595 0.002548 0.001262 4 H 0.005802 0.001730 -0.000733 -0.000210 -0.000906 0.000029 5 C -0.368509 -0.086646 0.153549 -0.031158 0.068069 -0.077982 6 C 0.425837 0.413449 -0.057582 -0.004775 -0.067348 0.060053 7 H 0.786432 0.019461 -0.072812 0.020363 -0.108505 0.018419 8 H 0.019461 0.622022 -0.112177 -0.047464 0.005374 -0.003353 9 C -0.072812 -0.112177 5.956013 0.396974 0.425583 -0.246744 10 H 0.020363 -0.047464 0.396974 0.522339 -0.098102 0.022726 11 H -0.108505 0.005374 0.425583 -0.098102 0.664190 -0.118716 12 C 0.018419 -0.003353 -0.246744 0.022726 -0.118716 6.082649 13 H -0.016932 0.001250 -0.017686 -0.006325 0.008223 0.369294 14 H 0.014087 0.006451 -0.034656 -0.005851 -0.026229 0.353390 15 C -0.015123 0.050682 -0.009324 -0.011642 -0.001965 -0.005689 16 H -0.011162 0.009313 -0.010671 -0.002415 0.005375 -0.000652 17 H 0.000880 0.003544 0.032004 -0.002167 -0.030890 -0.001836 18 H 0.002007 0.001620 0.000066 0.000264 0.005994 0.000911 19 O 0.035868 -0.000188 0.007777 -0.011806 0.006711 0.002174 20 H -0.000503 -0.001207 0.005286 -0.001460 -0.001672 -0.000126 21 O -0.020775 -0.038586 0.032329 -0.002254 0.002725 -0.063890 22 O -0.009166 0.001226 -0.002313 -0.022307 0.025988 -0.054697 13 14 15 16 17 18 1 H -0.000509 -0.000054 -0.007371 -0.002951 -0.001095 0.000186 2 C -0.001063 0.000661 -0.071628 -0.039898 -0.004309 -0.020162 3 H 0.000141 -0.000004 -0.011350 -0.007101 -0.000038 -0.000542 4 H 0.000051 0.000097 -0.027025 -0.000171 -0.002519 -0.009195 5 C -0.004154 0.000350 -0.209026 0.006280 -0.013804 -0.114731 6 C -0.025342 0.019419 -0.071796 0.028624 -0.110149 0.032583 7 H -0.016932 0.014087 -0.015123 -0.011162 0.000880 0.002007 8 H 0.001250 0.006451 0.050682 0.009313 0.003544 0.001620 9 C -0.017686 -0.034656 -0.009324 -0.010671 0.032004 0.000066 10 H -0.006325 -0.005851 -0.011642 -0.002415 -0.002167 0.000264 11 H 0.008223 -0.026229 -0.001965 0.005375 -0.030890 0.005994 12 C 0.369294 0.353390 -0.005689 -0.000652 -0.001836 0.000911 13 H 0.428944 -0.068285 0.001991 -0.000285 0.001571 -0.000161 14 H -0.068285 0.467950 -0.000061 -0.000145 -0.000429 -0.000035 15 C 0.001991 -0.000061 6.466539 0.371567 0.412254 0.460165 16 H -0.000285 -0.000145 0.371567 0.373785 -0.025449 0.008598 17 H 0.001571 -0.000429 0.412254 -0.025449 0.457117 -0.026663 18 H -0.000161 -0.000035 0.460165 0.008598 -0.026663 0.396948 19 O 0.000237 -0.000576 0.064010 -0.002126 0.031475 0.002913 20 H -0.000101 0.000170 0.007379 -0.000510 0.011898 -0.006135 21 O 0.085268 -0.079803 -0.000077 0.000132 0.000339 -0.000104 22 O 0.002426 0.013920 -0.000909 0.000087 -0.000090 -0.000022 19 20 21 22 1 H 0.014342 0.006632 -0.000174 0.000568 2 C 0.049403 -0.013302 -0.000455 -0.000822 3 H -0.000233 -0.004573 0.000055 0.000037 4 H -0.002162 0.002869 0.000020 -0.000059 5 C -0.708315 0.067703 -0.004184 -0.000286 6 C 0.177303 -0.044200 0.012771 -0.003558 7 H 0.035868 -0.000503 -0.020775 -0.009166 8 H -0.000188 -0.001207 -0.038586 0.001226 9 C 0.007777 0.005286 0.032329 -0.002313 10 H -0.011806 -0.001460 -0.002254 -0.022307 11 H 0.006711 -0.001672 0.002725 0.025988 12 C 0.002174 -0.000126 -0.063890 -0.054697 13 H 0.000237 -0.000101 0.085268 0.002426 14 H -0.000576 0.000170 -0.079803 0.013920 15 C 0.064010 0.007379 -0.000077 -0.000909 16 H -0.002126 -0.000510 0.000132 0.000087 17 H 0.031475 0.011898 0.000339 -0.000090 18 H 0.002913 -0.006135 -0.000104 -0.000022 19 O 8.968798 0.161695 0.000984 0.000392 20 H 0.161695 0.709387 -0.000064 -0.000179 21 O 0.000984 -0.000064 8.547976 -0.290542 22 O 0.000392 -0.000179 -0.290542 8.691842 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002717 0.001984 0.000243 -0.001334 0.005353 -0.005162 2 C 0.001984 -0.000845 0.001496 -0.001010 0.007261 -0.003241 3 H 0.000243 0.001496 -0.001597 0.000181 0.003385 -0.002023 4 H -0.001334 -0.001010 0.000181 0.001473 -0.002769 0.002892 5 C 0.005353 0.007261 0.003385 -0.002769 0.023734 -0.026407 6 C -0.005162 -0.003241 -0.002023 0.002892 -0.026407 0.032718 7 H -0.002056 -0.004661 -0.000848 0.000362 -0.022693 0.016383 8 H -0.000734 -0.001963 -0.000038 0.000210 -0.007642 0.005223 9 C 0.000056 0.000868 0.000067 0.000060 0.005893 -0.014368 10 H -0.000537 -0.001101 -0.000114 0.000053 -0.008120 0.013013 11 H 0.000546 0.002604 0.000347 0.000022 0.020777 -0.023348 12 C -0.000114 -0.000241 -0.000136 0.000032 -0.001569 0.007541 13 H 0.000120 -0.000114 -0.000011 -0.000025 0.000889 -0.001540 14 H 0.000053 -0.000022 -0.000014 -0.000007 -0.001101 -0.000091 15 C 0.000211 0.000158 0.000007 -0.000602 0.005218 -0.003656 16 H -0.000530 -0.000802 -0.001010 0.000583 -0.002055 0.001428 17 H 0.000047 -0.000086 0.000029 0.000008 -0.001595 0.002202 18 H 0.000165 0.000089 0.000204 -0.000431 0.002557 -0.002214 19 O -0.000046 -0.000230 -0.000062 -0.000147 0.002463 -0.000272 20 H -0.000511 -0.000481 -0.000007 0.000375 -0.003714 0.002961 21 O -0.000641 -0.000348 -0.000096 0.000048 -0.004058 0.001955 22 O 0.000197 0.000712 0.000032 0.000024 0.003670 0.000552 7 8 9 10 11 12 1 H -0.002056 -0.000734 0.000056 -0.000537 0.000546 -0.000114 2 C -0.004661 -0.001963 0.000868 -0.001101 0.002604 -0.000241 3 H -0.000848 -0.000038 0.000067 -0.000114 0.000347 -0.000136 4 H 0.000362 0.000210 0.000060 0.000053 0.000022 0.000032 5 C -0.022693 -0.007642 0.005893 -0.008120 0.020777 -0.001569 6 C 0.016383 0.005223 -0.014368 0.013013 -0.023348 0.007541 7 H 0.020379 0.001095 -0.003738 0.007001 -0.019825 0.005659 8 H 0.001095 0.001178 -0.001733 0.001076 -0.003088 0.005527 9 C -0.003738 -0.001733 0.070888 -0.002485 -0.016386 -0.019556 10 H 0.007001 0.001076 -0.002485 0.017891 -0.032177 -0.001253 11 H -0.019825 -0.003088 -0.016386 -0.032177 0.092311 -0.015281 12 C 0.005659 0.005527 -0.019556 -0.001253 -0.015281 -0.025406 13 H -0.002854 0.001379 0.001742 -0.001424 0.002710 0.005136 14 H -0.000608 -0.000509 -0.004604 0.004161 -0.005505 0.018773 15 C -0.002105 0.000609 -0.000619 -0.000407 0.002189 0.000310 16 H 0.003548 0.000555 0.001576 0.000440 -0.003676 0.000008 17 H 0.000414 0.000172 0.002623 0.001384 -0.004406 0.000114 18 H -0.000807 -0.000067 -0.000450 -0.000340 0.001277 0.000038 19 O 0.000367 0.001283 -0.000369 -0.000347 -0.000163 -0.000218 20 H 0.000414 0.000118 -0.000415 0.000751 -0.000674 0.000031 21 O 0.007117 0.000541 0.003843 0.006292 -0.007403 -0.006895 22 O -0.001159 -0.001058 0.000003 -0.006192 0.004054 0.007547 13 14 15 16 17 18 1 H 0.000120 0.000053 0.000211 -0.000530 0.000047 0.000165 2 C -0.000114 -0.000022 0.000158 -0.000802 -0.000086 0.000089 3 H -0.000011 -0.000014 0.000007 -0.001010 0.000029 0.000204 4 H -0.000025 -0.000007 -0.000602 0.000583 0.000008 -0.000431 5 C 0.000889 -0.001101 0.005218 -0.002055 -0.001595 0.002557 6 C -0.001540 -0.000091 -0.003656 0.001428 0.002202 -0.002214 7 H -0.002854 -0.000608 -0.002105 0.003548 0.000414 -0.000807 8 H 0.001379 -0.000509 0.000609 0.000555 0.000172 -0.000067 9 C 0.001742 -0.004604 -0.000619 0.001576 0.002623 -0.000450 10 H -0.001424 0.004161 -0.000407 0.000440 0.001384 -0.000340 11 H 0.002710 -0.005505 0.002189 -0.003676 -0.004406 0.001277 12 C 0.005136 0.018773 0.000310 0.000008 0.000114 0.000038 13 H 0.000063 -0.001520 -0.000207 0.000076 -0.000115 0.000021 14 H -0.001520 0.000498 0.000017 -0.000016 -0.000064 0.000020 15 C -0.000207 0.000017 0.003011 -0.000730 -0.002451 0.000573 16 H 0.000076 -0.000016 -0.000730 0.000051 0.002416 -0.002289 17 H -0.000115 -0.000064 -0.002451 0.002416 0.000198 -0.000789 18 H 0.000021 0.000020 0.000573 -0.002289 -0.000789 0.003054 19 O -0.000041 0.000060 -0.000880 -0.000029 0.000203 -0.000146 20 H -0.000014 -0.000052 -0.000395 0.000443 0.000065 -0.000525 21 O -0.001953 -0.008853 0.000736 0.000008 0.000081 0.000012 22 O 0.001383 -0.001343 -0.000186 -0.000022 0.000048 -0.000019 19 20 21 22 1 H -0.000046 -0.000511 -0.000641 0.000197 2 C -0.000230 -0.000481 -0.000348 0.000712 3 H -0.000062 -0.000007 -0.000096 0.000032 4 H -0.000147 0.000375 0.000048 0.000024 5 C 0.002463 -0.003714 -0.004058 0.003670 6 C -0.000272 0.002961 0.001955 0.000552 7 H 0.000367 0.000414 0.007117 -0.001159 8 H 0.001283 0.000118 0.000541 -0.001058 9 C -0.000369 -0.000415 0.003843 0.000003 10 H -0.000347 0.000751 0.006292 -0.006192 11 H -0.000163 -0.000674 -0.007403 0.004054 12 C -0.000218 0.000031 -0.006895 0.007547 13 H -0.000041 -0.000014 -0.001953 0.001383 14 H 0.000060 -0.000052 -0.008853 -0.001343 15 C -0.000880 -0.000395 0.000736 -0.000186 16 H -0.000029 0.000443 0.000008 -0.000022 17 H 0.000203 0.000065 0.000081 0.000048 18 H -0.000146 -0.000525 0.000012 -0.000019 19 O -0.002088 0.000926 0.000045 -0.000310 20 H 0.000926 0.000730 0.000152 -0.000056 21 O 0.000045 0.000152 0.454589 -0.160121 22 O -0.000310 -0.000056 -0.160121 0.859839 Mulliken charges and spin densities: 1 2 1 H 0.220599 0.000028 2 C -1.555611 0.000027 3 H 0.269598 0.000033 4 H 0.281826 0.000000 5 C 2.132113 -0.000522 6 C -0.551083 0.004549 7 H 0.302294 0.001384 8 H 0.362298 0.002135 9 C -0.425807 0.022898 10 H 0.263827 -0.002435 11 H 0.239583 -0.005094 12 C -0.331850 -0.019954 13 H 0.241446 0.003699 14 H 0.339633 -0.000724 15 C -1.391601 0.000804 16 H 0.299774 -0.000028 17 H 0.268355 0.000498 18 H 0.265496 -0.000066 19 O -0.798676 -0.000002 20 H 0.101014 0.000125 21 O -0.181691 0.285052 22 O -0.351536 0.707594 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.783589 0.000088 5 C 2.132113 -0.000522 6 C 0.113509 0.008069 9 C 0.077603 0.015369 12 C 0.249228 -0.016979 15 C -0.557976 0.001207 19 O -0.697663 0.000123 21 O -0.181691 0.285052 22 O -0.351536 0.707594 APT charges: 1 1 H -0.003378 2 C -0.016496 3 H -0.003424 4 H -0.028722 5 C 0.512167 6 C 0.038793 7 H -0.026829 8 H -0.008792 9 C 0.019249 10 H 0.019966 11 H -0.014303 12 C 0.402699 13 H -0.012915 14 H -0.027448 15 C -0.026080 16 H -0.003826 17 H -0.002746 18 H -0.022761 19 O -0.621544 20 H 0.231783 21 O -0.308754 22 O -0.096640 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052020 5 C 0.512167 6 C 0.003172 9 C 0.024912 12 C 0.362337 15 C -0.055412 19 O -0.389761 21 O -0.308754 22 O -0.096640 Electronic spatial extent (au): = 1676.2476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0338 Y= 2.7259 Z= -0.9592 Tot= 4.1898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2882 YY= -56.1653 ZZ= -56.0056 XY= 7.1706 XZ= -2.7202 YZ= -0.0770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8018 YY= 0.3210 ZZ= 0.4807 XY= 7.1706 XZ= -2.7202 YZ= -0.0770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.4303 YYY= -4.0415 ZZZ= 4.5578 XYY= 4.0402 XXY= 9.6038 XXZ= 6.5955 XZZ= 0.2569 YZZ= -1.4673 YYZ= 0.3131 XYZ= 3.6098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1575.6051 YYYY= -331.7170 ZZZZ= -246.0883 XXXY= 66.8065 XXXZ= -46.2176 YYYX= 4.1281 YYYZ= -4.8021 ZZZX= -15.8905 ZZZY= -14.4557 XXYY= -315.8033 XXZZ= -291.0886 YYZZ= -91.3184 XXYZ= -13.2440 YYXZ= -6.3042 ZZXY= 5.3170 N-N= 4.884985577040D+02 E-N=-2.057284881374D+03 KE= 4.593164370689D+02 Exact polarizability: 98.870 -1.701 85.850 2.758 -1.753 82.904 Approx polarizability: 91.853 -2.832 93.264 2.117 -5.003 95.447 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00010 0.00004 0.00003 2 C(13) -0.00001 -0.00977 -0.00349 -0.00326 3 H(1) 0.00000 -0.00558 -0.00199 -0.00186 4 H(1) 0.00000 0.00847 0.00302 0.00283 5 C(13) 0.00006 0.06801 0.02427 0.02269 6 C(13) -0.00008 -0.08768 -0.03129 -0.02925 7 H(1) 0.00006 0.28614 0.10210 0.09545 8 H(1) 0.00004 0.16562 0.05910 0.05525 9 C(13) 0.00579 6.50957 2.32278 2.17136 10 H(1) -0.00017 -0.75625 -0.26985 -0.25226 11 H(1) -0.00035 -1.57966 -0.56366 -0.52692 12 C(13) -0.01102 -12.38561 -4.41949 -4.13139 13 H(1) 0.00023 1.02960 0.36739 0.34344 14 H(1) 0.00343 15.31374 5.46432 5.10811 15 C(13) 0.00013 0.14539 0.05188 0.04850 16 H(1) 0.00000 -0.00658 -0.00235 -0.00220 17 H(1) 0.00001 0.02808 0.01002 0.00937 18 H(1) 0.00001 0.05635 0.02011 0.01880 19 O(17) -0.00003 0.01541 0.00550 0.00514 20 H(1) 0.00000 -0.00821 -0.00293 -0.00274 21 O(17) 0.04047 -24.53566 -8.75493 -8.18422 22 O(17) 0.03986 -24.16591 -8.62300 -8.06088 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001563 -0.000825 -0.000737 2 Atom 0.001574 -0.000858 -0.000716 3 Atom 0.001109 -0.000673 -0.000436 4 Atom 0.001036 -0.000530 -0.000506 5 Atom 0.002837 -0.001379 -0.001458 6 Atom 0.006173 -0.002566 -0.003607 7 Atom 0.002763 -0.001635 -0.001128 8 Atom 0.008997 -0.005193 -0.003804 9 Atom 0.014559 -0.011158 -0.003401 10 Atom 0.006277 -0.003454 -0.002824 11 Atom 0.000725 0.002463 -0.003188 12 Atom -0.004557 0.012119 -0.007563 13 Atom -0.004668 0.009314 -0.004647 14 Atom -0.010187 0.017923 -0.007736 15 Atom 0.001517 -0.000641 -0.000876 16 Atom 0.000988 -0.000318 -0.000671 17 Atom 0.001246 -0.000413 -0.000833 18 Atom 0.000947 -0.000433 -0.000513 19 Atom 0.002788 -0.001494 -0.001295 20 Atom 0.001638 -0.000894 -0.000744 21 Atom 1.134872 -0.312230 -0.822642 22 Atom 2.154143 -0.687696 -1.466447 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000581 0.000741 0.000157 2 Atom 0.000095 0.000548 0.000017 3 Atom -0.000123 0.000653 -0.000054 4 Atom 0.000098 0.000183 0.000006 5 Atom -0.000478 0.000167 0.000001 6 Atom -0.002801 0.001613 -0.000480 7 Atom -0.002146 0.002430 -0.000960 8 Atom 0.001275 0.004328 0.000253 9 Atom -0.004501 -0.018715 -0.001670 10 Atom -0.008144 -0.005950 0.001938 11 Atom -0.004579 -0.001465 0.001086 12 Atom -0.013549 -0.001455 -0.001245 13 Atom -0.006385 0.003680 -0.008442 14 Atom -0.003588 -0.000290 0.003281 15 Atom -0.000813 -0.000060 0.000028 16 Atom -0.000823 0.000184 -0.000100 17 Atom -0.001126 -0.000503 0.000275 18 Atom -0.000394 -0.000156 0.000033 19 Atom 0.000285 -0.000945 0.000084 20 Atom 0.000207 -0.000651 -0.000071 21 Atom 0.932138 -0.228416 -0.095327 22 Atom 1.735362 -0.452528 -0.191669 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.517 -0.184 -0.172 -0.3418 0.7199 0.6041 1 H(1) Bbb -0.0009 -0.503 -0.180 -0.168 -0.0682 -0.6601 0.7481 Bcc 0.0019 1.020 0.364 0.340 0.9373 0.2145 0.2747 Baa -0.0009 -0.116 -0.041 -0.039 -0.0841 0.9753 0.2044 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 -0.2079 -0.2178 0.9536 Bcc 0.0017 0.228 0.081 0.076 0.9745 0.0377 0.2211 Baa -0.0007 -0.367 -0.131 -0.122 -0.1353 0.8370 0.5302 3 H(1) Bbb -0.0007 -0.358 -0.128 -0.119 -0.3224 -0.5432 0.7753 Bcc 0.0014 0.724 0.258 0.242 0.9369 -0.0660 0.3433 Baa -0.0005 -0.288 -0.103 -0.096 -0.1052 0.8993 0.4245 4 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 -0.0781 -0.4330 0.8980 Bcc 0.0011 0.568 0.203 0.189 0.9914 0.0614 0.1158 Baa -0.0015 -0.198 -0.071 -0.066 -0.0815 -0.4188 0.9044 5 C(13) Bbb -0.0014 -0.191 -0.068 -0.064 0.0844 0.9013 0.4250 Bcc 0.0029 0.389 0.139 0.130 0.9931 -0.1110 0.0381 Baa -0.0039 -0.519 -0.185 -0.173 -0.1429 0.0567 0.9881 6 C(13) Bbb -0.0034 -0.454 -0.162 -0.152 0.2833 0.9589 -0.0140 Bcc 0.0073 0.973 0.347 0.325 0.9483 -0.2779 0.1531 Baa -0.0025 -1.340 -0.478 -0.447 0.4142 0.9047 -0.1002 7 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 -0.3310 0.2522 0.9093 Bcc 0.0048 2.556 0.912 0.852 0.8479 -0.3435 0.4039 Baa -0.0054 -2.866 -1.023 -0.956 -0.2087 0.8760 0.4348 8 H(1) Bbb -0.0051 -2.699 -0.963 -0.900 -0.2193 -0.4752 0.8521 Bcc 0.0104 5.565 1.986 1.856 0.9531 0.0825 0.2912 Baa -0.0175 -2.352 -0.839 -0.785 0.4826 0.5247 0.7013 9 C(13) Bbb -0.0090 -1.212 -0.433 -0.404 -0.2209 0.8477 -0.4823 Bcc 0.0266 3.565 1.272 1.189 0.8475 -0.0779 -0.5250 Baa -0.0085 -4.532 -1.617 -1.512 0.5525 0.7712 0.3162 10 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 0.1360 -0.4577 0.8786 Bcc 0.0132 7.069 2.522 2.358 0.8223 -0.4425 -0.3578 Baa -0.0038 -2.012 -0.718 -0.671 0.4956 0.2176 0.8409 11 H(1) Bbb -0.0028 -1.497 -0.534 -0.499 0.5940 0.6215 -0.5109 Bcc 0.0066 3.509 1.252 1.171 -0.6337 0.7526 0.1788 Baa -0.0128 -1.718 -0.613 -0.573 0.8198 0.4626 0.3376 12 C(13) Bbb -0.0069 -0.925 -0.330 -0.309 -0.3012 -0.1530 0.9412 Bcc 0.0197 2.643 0.943 0.882 -0.4870 0.8733 -0.0139 Baa -0.0088 -4.714 -1.682 -1.573 -0.3308 0.2998 0.8948 13 H(1) Bbb -0.0071 -3.775 -1.347 -1.259 0.8817 0.4361 0.1799 Bcc 0.0159 8.489 3.029 2.832 -0.3363 0.8485 -0.4086 Baa -0.0106 -5.679 -2.026 -1.894 0.9904 0.1299 -0.0478 14 H(1) Bbb -0.0081 -4.342 -1.549 -1.448 0.0631 -0.1161 0.9912 Bcc 0.0188 10.021 3.576 3.343 -0.1232 0.9847 0.1232 Baa -0.0009 -0.123 -0.044 -0.041 0.3056 0.9293 -0.2072 15 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 0.0888 0.1889 0.9780 Bcc 0.0018 0.240 0.086 0.080 0.9480 -0.3173 -0.0248 Baa -0.0007 -0.384 -0.137 -0.128 0.3744 0.8565 0.3554 16 H(1) Bbb -0.0007 -0.367 -0.131 -0.122 -0.2397 -0.2808 0.9293 Bcc 0.0014 0.751 0.268 0.250 0.8957 -0.4332 0.1001 Baa -0.0010 -0.528 -0.188 -0.176 0.3353 0.8488 -0.4088 17 H(1) Bbb -0.0009 -0.503 -0.180 -0.168 0.3531 0.2890 0.8898 Bcc 0.0019 1.031 0.368 0.344 0.8734 -0.4427 -0.2028 Baa -0.0005 -0.290 -0.103 -0.097 0.2694 0.8178 0.5085 18 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 -0.0477 -0.5161 0.8552 Bcc 0.0011 0.570 0.203 0.190 0.9618 -0.2547 -0.1000 Baa -0.0016 0.119 0.043 0.040 -0.1896 0.7128 -0.6752 19 O(17) Bbb -0.0014 0.099 0.035 0.033 0.1129 0.6990 0.7062 Bcc 0.0030 -0.218 -0.078 -0.073 0.9753 0.0577 -0.2130 Baa -0.0009 -0.496 -0.177 -0.165 0.1145 0.7229 0.6814 20 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 0.2334 -0.6862 0.6889 Bcc 0.0018 0.972 0.347 0.324 0.9656 0.0801 -0.2472 Baa -0.8503 61.530 21.955 20.524 0.1672 -0.1162 0.9790 21 O(17) Bbb -0.7660 55.428 19.778 18.489 -0.4161 0.8919 0.1770 Bcc 1.6164 -116.958 -41.734 -39.013 0.8938 0.4370 -0.1008 Baa -1.5359 111.136 39.656 37.071 0.3398 -0.5177 0.7852 22 O(17) Bbb -1.4938 108.093 38.570 36.056 -0.2776 0.7425 0.6096 Bcc 3.0297 -219.229 -78.226 -73.127 0.8986 0.4251 -0.1086 --------------------------------------------------------------------------------- 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 --- -10.1878 -0.0010 0.0008 0.0012 1.4200 4.2482 Low frequencies --- 34.2255 56.4538 100.3923 Diagonal vibrational polarizability: 18.1032321 35.8239678 31.9458888 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 -- 34.1476 56.4530 100.3894 Red. masses -- 4.2001 7.0940 3.4478 Frc consts -- 0.0029 0.0133 0.0205 IR Inten -- 0.5684 1.3899 1.8882 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.14 0.17 0.24 -0.10 0.08 0.11 -0.05 0.07 2 6 0.07 -0.10 0.01 0.15 -0.13 0.05 0.04 -0.07 0.01 3 1 0.18 -0.21 -0.08 0.08 -0.19 0.02 0.00 -0.13 -0.02 4 1 0.03 -0.03 -0.07 0.18 -0.21 0.07 0.05 -0.12 0.02 5 6 -0.01 0.01 0.01 0.09 -0.01 0.00 -0.02 0.05 -0.02 6 6 0.04 -0.05 0.10 0.05 0.13 -0.03 -0.07 0.21 -0.06 7 1 0.11 -0.04 0.09 -0.01 0.15 -0.01 -0.13 0.40 0.07 8 1 0.02 -0.06 0.11 0.12 0.17 -0.07 -0.06 0.28 -0.29 9 6 0.01 -0.10 0.16 0.02 0.16 -0.02 -0.02 0.01 0.03 10 1 0.04 -0.19 0.10 -0.04 0.20 0.00 -0.08 -0.11 -0.04 11 1 -0.04 -0.14 0.27 0.03 0.18 -0.08 0.08 0.01 0.15 12 6 -0.01 0.04 0.15 0.05 0.08 0.04 0.01 -0.08 0.06 13 1 -0.04 0.22 0.24 0.14 0.14 0.07 0.06 -0.05 0.07 14 1 -0.01 -0.06 0.24 0.08 -0.02 0.10 0.05 -0.16 0.08 15 6 -0.05 0.05 -0.19 -0.04 -0.07 -0.01 -0.17 -0.03 -0.01 16 1 0.00 -0.05 -0.27 -0.17 -0.12 -0.04 -0.41 -0.10 -0.05 17 1 -0.11 0.15 -0.20 -0.04 0.04 -0.07 -0.13 0.12 -0.13 18 1 -0.08 0.08 -0.24 0.01 -0.17 0.06 -0.08 -0.17 0.15 19 8 -0.11 0.13 0.11 0.21 0.05 0.02 0.12 0.09 -0.02 20 1 -0.15 0.13 0.03 0.24 -0.06 0.03 0.15 -0.10 -0.05 21 8 0.02 0.10 -0.10 -0.06 0.04 -0.03 -0.11 -0.13 0.04 22 8 0.05 -0.10 -0.21 -0.46 -0.22 -0.02 0.19 -0.02 -0.01 4 5 6 A A A Frequencies -- 144.9324 186.6767 237.7587 Red. masses -- 3.3832 2.5381 1.0763 Frc consts -- 0.0419 0.0521 0.0358 IR Inten -- 1.7892 3.6378 1.4949 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.06 -0.12 0.15 0.00 0.03 -0.22 -0.18 0.32 2 6 0.14 0.01 -0.08 0.12 0.02 -0.08 -0.01 0.02 -0.01 3 1 0.17 0.07 -0.05 0.30 0.00 -0.12 0.35 -0.16 -0.19 4 1 0.12 -0.06 -0.17 0.04 0.06 -0.25 -0.17 0.40 -0.17 5 6 0.04 -0.02 0.03 -0.02 0.02 0.04 0.00 -0.01 0.00 6 6 0.07 -0.03 0.13 0.00 0.07 0.10 0.01 -0.02 0.00 7 1 0.11 -0.21 0.00 -0.01 0.16 0.16 0.01 -0.06 -0.03 8 1 0.14 -0.06 0.34 -0.03 0.09 -0.01 0.01 -0.03 0.04 9 6 0.00 0.21 0.03 0.11 -0.05 0.07 -0.01 0.03 -0.02 10 1 -0.04 0.43 0.16 0.26 -0.14 0.00 -0.04 0.09 0.02 11 1 0.00 0.27 -0.25 0.15 -0.07 0.23 -0.01 0.05 -0.10 12 6 0.00 0.01 -0.01 0.01 -0.03 -0.17 0.01 0.01 0.02 13 1 0.01 -0.01 -0.02 -0.18 -0.20 -0.25 0.05 0.04 0.03 14 1 0.12 -0.09 -0.06 0.07 0.13 -0.38 0.00 -0.02 0.06 15 6 0.02 -0.02 0.01 -0.11 -0.03 0.04 0.01 -0.01 0.02 16 1 0.17 0.03 0.04 -0.25 -0.07 0.02 -0.31 -0.14 -0.05 17 1 -0.07 -0.10 0.12 -0.11 0.06 -0.02 0.19 0.16 -0.21 18 1 -0.04 0.00 -0.15 -0.07 -0.12 0.11 0.14 -0.07 0.35 19 8 -0.07 -0.05 0.02 -0.09 0.00 0.04 -0.01 -0.03 -0.01 20 1 -0.10 0.02 0.00 -0.13 -0.11 -0.10 -0.01 0.06 0.04 21 8 -0.25 -0.11 -0.02 0.08 -0.03 -0.04 0.00 0.01 0.01 22 8 0.07 0.02 -0.06 -0.07 0.04 0.04 0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 247.0992 262.2217 278.1441 Red. masses -- 2.0709 1.1470 1.2044 Frc consts -- 0.0745 0.0465 0.0549 IR Inten -- 13.3227 79.5377 2.7759 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.15 0.26 -0.02 -0.01 0.03 -0.08 -0.17 0.28 2 6 0.02 -0.01 0.02 -0.02 -0.01 0.03 0.01 -0.04 0.01 3 1 0.26 -0.15 -0.11 -0.03 -0.02 0.03 0.27 -0.19 -0.14 4 1 -0.08 0.26 -0.07 -0.02 0.01 0.03 -0.10 0.21 -0.12 5 6 0.05 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.00 0.01 6 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.03 0.04 -0.03 7 1 0.02 0.13 0.06 -0.01 -0.04 -0.02 -0.08 0.07 0.00 8 1 0.02 0.04 -0.13 -0.01 -0.02 0.04 -0.03 0.06 -0.07 9 6 -0.02 -0.10 0.08 0.00 0.05 -0.04 -0.01 0.03 -0.04 10 1 0.07 -0.25 -0.02 -0.03 0.12 0.01 -0.04 0.05 -0.03 11 1 -0.05 -0.16 0.26 0.01 0.07 -0.12 0.01 0.04 -0.07 12 6 -0.09 0.00 -0.02 0.03 0.00 0.01 0.02 0.00 0.00 13 1 -0.19 -0.02 -0.02 0.07 0.01 0.01 0.07 0.00 0.00 14 1 -0.03 0.02 -0.09 0.01 -0.01 0.04 0.00 -0.01 0.03 15 6 0.13 0.05 -0.03 -0.02 0.01 0.00 -0.03 -0.01 0.04 16 1 0.31 0.09 -0.01 0.00 0.02 0.00 0.35 0.20 0.17 17 1 0.10 -0.06 0.05 -0.02 0.00 0.01 -0.24 -0.27 0.35 18 1 0.07 0.16 -0.15 -0.02 0.02 0.00 -0.19 0.04 -0.36 19 8 0.08 0.01 -0.01 -0.03 0.02 0.03 -0.02 0.00 0.00 20 1 0.05 -0.37 -0.25 -0.12 -0.78 -0.55 0.00 0.13 0.10 21 8 -0.14 -0.02 0.00 0.04 0.01 0.00 0.05 0.00 0.00 22 8 -0.05 0.09 0.02 0.02 -0.03 -0.01 0.02 -0.03 0.00 10 11 12 A A A Frequencies -- 352.0998 358.4272 415.2569 Red. masses -- 2.5632 2.5308 2.7617 Frc consts -- 0.1872 0.1916 0.2806 IR Inten -- 7.3075 2.2281 9.0270 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.10 -0.12 0.40 0.06 -0.10 -0.11 -0.06 0.06 2 6 0.02 0.14 -0.07 0.16 -0.06 -0.09 -0.05 -0.02 0.04 3 1 0.20 0.24 -0.03 0.15 -0.03 -0.07 -0.16 -0.09 0.01 4 1 -0.07 0.25 -0.20 0.16 -0.30 -0.22 -0.01 0.03 0.18 5 6 0.02 0.03 0.00 -0.01 0.02 0.00 0.03 0.02 -0.05 6 6 0.03 -0.15 0.00 -0.06 -0.04 -0.10 0.09 -0.04 -0.06 7 1 0.16 -0.33 -0.13 -0.11 -0.03 -0.08 0.11 -0.06 -0.08 8 1 -0.05 -0.26 0.25 -0.09 -0.04 -0.12 0.04 -0.07 -0.04 9 6 -0.04 -0.07 -0.02 -0.08 -0.07 -0.10 0.14 -0.06 -0.05 10 1 -0.04 -0.02 0.01 -0.14 -0.08 -0.10 0.23 -0.21 -0.14 11 1 -0.12 -0.08 -0.08 -0.10 -0.08 -0.09 0.05 -0.14 0.14 12 6 -0.05 -0.02 0.01 -0.05 -0.02 0.03 0.17 0.06 0.03 13 1 -0.05 -0.01 0.01 0.03 0.05 0.06 0.34 0.28 0.13 14 1 -0.07 0.00 0.02 -0.13 -0.05 0.13 0.19 -0.20 0.24 15 6 -0.14 -0.05 0.03 0.10 0.02 0.15 -0.06 -0.07 0.06 16 1 -0.14 0.01 0.08 -0.05 0.13 0.25 -0.15 0.07 0.18 17 1 -0.32 -0.06 0.15 0.28 -0.10 0.09 -0.11 -0.15 0.15 18 1 -0.16 -0.24 -0.13 0.18 0.02 0.36 -0.03 -0.26 0.03 19 8 0.17 0.12 0.04 -0.07 0.11 0.07 -0.10 0.06 0.00 20 1 0.21 -0.13 0.01 -0.11 0.03 -0.06 -0.16 0.08 -0.13 21 8 -0.01 0.00 0.00 0.00 0.01 0.01 -0.11 -0.03 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.11 0.02 13 14 15 A A A Frequencies -- 427.8704 478.0464 535.8744 Red. masses -- 2.2510 2.8570 3.0340 Frc consts -- 0.2428 0.3847 0.5133 IR Inten -- 1.2250 5.2529 9.2298 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.12 -0.22 0.34 0.07 0.24 0.06 0.05 0.18 2 6 0.02 0.11 -0.02 0.13 0.02 0.08 0.11 0.08 0.14 3 1 0.18 0.35 0.11 0.14 -0.10 0.01 0.00 0.01 0.11 4 1 -0.05 0.16 -0.16 0.12 -0.14 -0.01 0.16 0.12 0.28 5 6 0.03 -0.10 0.11 -0.04 0.11 0.10 0.14 0.06 0.01 6 6 -0.05 0.04 -0.06 -0.06 -0.05 0.01 0.08 -0.02 -0.11 7 1 -0.30 0.21 0.08 -0.03 -0.19 -0.08 0.02 0.00 -0.09 8 1 -0.02 0.14 -0.34 -0.20 -0.15 0.17 0.06 -0.02 -0.14 9 6 0.00 -0.02 -0.10 0.00 -0.07 -0.08 -0.03 -0.02 -0.07 10 1 -0.01 -0.07 -0.13 -0.01 -0.09 -0.09 0.05 -0.16 -0.15 11 1 -0.01 -0.04 -0.02 -0.01 -0.08 -0.05 -0.19 -0.12 0.09 12 6 0.05 0.02 0.02 0.04 -0.02 0.03 -0.08 0.11 -0.05 13 1 0.20 0.13 0.07 0.19 0.17 0.12 -0.16 -0.18 -0.19 14 1 0.00 -0.10 0.17 -0.02 -0.18 0.23 -0.10 0.34 -0.23 15 6 0.02 -0.06 -0.09 -0.09 0.18 0.00 -0.03 -0.02 -0.01 16 1 0.12 -0.22 -0.24 -0.02 0.02 -0.14 -0.15 -0.04 -0.01 17 1 -0.06 0.10 -0.13 -0.17 0.35 -0.05 -0.23 0.12 0.05 18 1 -0.03 0.03 -0.18 -0.13 0.25 -0.08 -0.02 -0.27 -0.10 19 8 -0.01 -0.06 0.16 0.03 -0.16 -0.10 -0.09 -0.05 -0.02 20 1 -0.04 -0.05 0.11 0.09 -0.07 0.07 -0.19 0.12 -0.15 21 8 -0.03 0.00 0.00 -0.01 -0.01 -0.04 -0.06 0.05 0.13 22 8 -0.01 0.03 0.01 -0.03 0.07 0.01 0.06 -0.14 -0.02 16 17 18 A A A Frequencies -- 568.8826 749.7537 798.5140 Red. masses -- 2.8238 1.5899 2.7983 Frc consts -- 0.5384 0.5266 1.0512 IR Inten -- 0.2206 1.1440 4.0573 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.11 0.02 0.02 0.06 0.12 0.08 0.14 2 6 -0.07 -0.07 -0.10 0.04 0.04 0.04 0.07 0.07 0.08 3 1 0.03 -0.02 -0.09 0.02 0.03 0.04 0.05 0.04 0.07 4 1 -0.12 -0.14 -0.26 0.04 0.07 0.08 0.08 0.04 0.10 5 6 -0.12 -0.03 0.02 0.00 0.01 -0.01 -0.05 0.01 0.02 6 6 -0.06 -0.03 0.04 -0.08 0.08 0.04 -0.14 -0.07 0.15 7 1 -0.06 -0.14 -0.03 -0.01 -0.31 -0.21 -0.24 0.21 0.34 8 1 -0.10 -0.08 0.13 0.01 -0.02 0.48 -0.33 -0.03 -0.21 9 6 0.09 0.01 -0.05 -0.07 0.07 -0.02 0.06 -0.08 -0.03 10 1 0.38 -0.23 -0.21 0.07 -0.33 -0.26 0.15 0.28 0.18 11 1 -0.02 -0.13 0.32 0.04 -0.02 0.48 0.04 0.00 -0.37 12 6 0.09 0.18 -0.07 -0.03 0.01 -0.03 0.04 0.01 -0.02 13 1 0.17 0.00 -0.16 0.17 0.11 0.02 0.10 0.02 -0.01 14 1 0.06 0.26 -0.10 -0.08 -0.13 0.14 -0.05 0.04 0.05 15 6 -0.01 0.07 0.02 0.05 -0.10 -0.03 0.06 -0.15 -0.05 16 1 0.09 0.04 -0.01 0.08 -0.11 -0.04 0.11 -0.15 -0.05 17 1 0.13 0.01 -0.04 0.09 -0.13 -0.05 0.13 -0.22 -0.06 18 1 -0.02 0.28 0.09 0.05 -0.07 -0.02 0.06 -0.10 -0.03 19 8 0.06 0.00 0.02 -0.01 0.03 -0.03 -0.01 0.11 -0.15 20 1 0.15 -0.13 0.14 -0.02 0.02 -0.05 0.07 0.02 -0.03 21 8 -0.09 0.04 0.12 0.04 -0.04 -0.02 -0.04 0.05 0.04 22 8 0.05 -0.11 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 869.1003 896.3231 933.3479 Red. masses -- 2.1794 2.6119 1.5101 Frc consts -- 0.9699 1.2363 0.7751 IR Inten -- 7.0023 1.7244 1.2137 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.06 -0.05 0.21 0.14 0.06 0.24 0.09 0.27 2 6 0.00 -0.02 -0.03 0.02 0.04 0.10 -0.09 0.04 -0.08 3 1 -0.08 -0.03 -0.03 0.27 0.16 0.15 -0.19 -0.34 -0.31 4 1 0.03 0.04 0.07 -0.07 -0.10 -0.20 -0.03 -0.26 -0.08 5 6 0.06 -0.02 -0.01 -0.09 -0.04 0.02 0.02 0.09 0.05 6 6 0.02 -0.08 0.10 -0.02 -0.07 -0.15 -0.02 0.00 -0.01 7 1 -0.13 0.25 0.32 -0.01 -0.02 -0.12 -0.02 0.00 -0.01 8 1 0.10 0.07 -0.29 -0.02 -0.07 -0.16 -0.09 -0.03 0.00 9 6 -0.08 0.03 0.00 -0.05 0.05 0.14 -0.01 -0.01 0.01 10 1 0.26 0.08 0.01 -0.22 0.01 0.13 -0.05 0.01 0.03 11 1 -0.34 -0.07 0.05 -0.30 -0.02 0.08 -0.06 -0.01 -0.03 12 6 -0.08 0.16 -0.07 0.11 0.15 0.04 0.01 0.03 0.01 13 1 0.25 0.36 0.02 -0.24 0.00 -0.02 -0.05 0.00 0.00 14 1 -0.15 -0.16 0.26 0.43 0.17 -0.31 0.06 0.04 -0.05 15 6 0.00 0.07 0.01 -0.01 -0.04 0.00 0.10 -0.06 0.05 16 1 -0.14 0.13 0.07 0.08 -0.06 -0.03 0.06 -0.37 -0.20 17 1 -0.12 0.10 0.08 0.10 -0.09 -0.05 -0.25 0.33 0.05 18 1 0.03 -0.12 -0.01 -0.03 0.13 0.05 0.02 -0.25 -0.24 19 8 0.01 0.01 -0.02 -0.02 0.03 -0.05 0.00 0.00 0.02 20 1 0.01 0.02 -0.02 0.04 -0.03 0.05 -0.01 -0.01 -0.02 21 8 0.06 -0.13 -0.05 0.04 -0.12 -0.07 0.01 -0.02 -0.01 22 8 0.02 -0.03 0.05 0.00 0.01 0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 963.1859 970.6646 1005.5291 Red. masses -- 1.9954 2.0723 1.4841 Frc consts -- 1.0907 1.1504 0.8841 IR Inten -- 13.7410 18.4175 2.6961 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.08 -0.07 0.22 0.12 0.26 -0.33 -0.20 -0.15 2 6 -0.06 -0.04 0.06 0.00 0.08 0.02 0.06 -0.04 -0.07 3 1 0.26 0.15 0.13 -0.07 -0.14 -0.12 -0.22 -0.02 -0.01 4 1 -0.19 -0.17 -0.32 0.05 -0.08 0.06 0.15 0.26 0.30 5 6 -0.04 -0.06 0.10 -0.10 0.08 -0.08 0.05 0.00 0.03 6 6 0.15 0.02 -0.02 0.07 0.06 -0.02 -0.02 0.05 0.00 7 1 0.23 0.08 0.00 0.41 0.11 -0.03 0.02 -0.08 -0.08 8 1 0.24 0.07 -0.04 -0.08 -0.02 0.02 -0.19 -0.05 0.13 9 6 0.04 0.00 -0.04 0.05 -0.06 -0.02 0.02 -0.06 -0.02 10 1 0.15 0.01 -0.04 0.10 0.15 0.10 -0.15 0.04 0.05 11 1 0.07 0.01 -0.02 0.02 -0.01 -0.24 -0.01 -0.03 -0.18 12 6 -0.11 -0.02 -0.02 -0.09 0.08 -0.02 -0.01 0.08 0.03 13 1 0.06 0.10 0.04 -0.01 0.22 0.04 -0.20 0.07 0.03 14 1 -0.22 -0.11 0.17 -0.18 -0.03 0.16 0.04 0.12 -0.05 15 6 -0.02 -0.04 0.08 -0.04 -0.08 -0.06 -0.05 -0.03 0.07 16 1 0.23 -0.34 -0.19 0.10 0.06 0.04 0.25 -0.26 -0.15 17 1 -0.02 0.20 -0.07 0.29 -0.37 -0.12 0.07 0.12 -0.10 18 1 -0.13 0.27 -0.05 -0.01 0.18 0.13 -0.14 0.37 0.03 19 8 -0.03 0.08 -0.10 0.01 -0.07 0.10 0.00 0.02 -0.01 20 1 0.01 0.03 -0.05 0.04 -0.11 0.15 -0.06 0.08 -0.11 21 8 0.00 0.01 0.01 0.01 -0.04 -0.01 0.01 -0.05 -0.02 22 8 0.01 -0.01 0.01 0.01 -0.02 0.02 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1043.3969 1083.1037 1107.4276 Red. masses -- 1.6677 1.9632 2.1693 Frc consts -- 1.0697 1.3569 1.5675 IR Inten -- 10.0732 16.6256 20.7114 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 -0.22 0.06 0.01 0.18 0.05 0.03 0.05 2 6 -0.04 -0.08 0.04 0.02 0.06 -0.03 -0.04 0.01 -0.01 3 1 0.24 0.21 0.18 -0.15 -0.16 -0.14 -0.01 -0.05 -0.04 4 1 -0.18 -0.05 -0.28 0.12 0.00 0.16 -0.03 -0.07 -0.04 5 6 0.03 0.03 0.02 -0.02 -0.05 0.03 -0.02 -0.01 0.07 6 6 -0.07 0.07 -0.01 -0.01 -0.09 -0.05 0.13 0.07 0.15 7 1 0.03 -0.11 -0.13 -0.47 -0.14 -0.02 -0.09 0.05 0.16 8 1 -0.20 -0.05 0.20 0.15 0.01 -0.18 0.26 0.14 0.10 9 6 0.10 -0.06 -0.02 0.15 0.10 -0.04 -0.06 -0.06 -0.17 10 1 -0.02 0.11 0.09 0.18 -0.04 -0.12 -0.43 -0.23 -0.23 11 1 0.26 0.05 -0.19 0.39 0.12 0.19 -0.18 -0.12 -0.09 12 6 -0.07 0.08 0.04 -0.12 0.00 0.11 0.05 0.04 0.09 13 1 -0.26 0.16 0.08 -0.37 0.00 0.12 -0.25 -0.18 -0.01 14 1 -0.08 0.10 0.03 -0.05 0.05 -0.01 0.07 0.28 -0.15 15 6 0.07 0.03 -0.04 -0.02 0.01 -0.01 0.01 0.00 -0.06 16 1 -0.20 0.15 0.08 -0.02 0.07 0.04 -0.08 0.15 0.08 17 1 -0.14 0.02 0.11 0.03 -0.06 0.00 0.05 -0.17 0.02 18 1 0.12 -0.38 -0.09 -0.01 0.02 0.03 0.07 -0.10 0.07 19 8 0.00 -0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.02 -0.04 20 1 -0.07 0.08 -0.10 0.11 -0.13 0.16 0.15 -0.18 0.22 21 8 0.00 -0.05 -0.02 0.02 -0.03 -0.03 0.00 -0.04 -0.03 22 8 0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1164.7361 1186.0591 1215.4634 Red. masses -- 1.4595 1.7913 2.4966 Frc consts -- 1.1665 1.4847 2.1731 IR Inten -- 37.1874 6.1335 22.7798 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.10 0.04 -0.18 -0.10 -0.22 -0.16 -0.09 -0.13 2 6 -0.07 0.01 0.02 0.03 -0.07 0.00 -0.02 -0.04 -0.05 3 1 0.09 -0.06 -0.06 0.00 0.13 0.12 -0.12 -0.06 -0.05 4 1 -0.13 -0.19 -0.22 -0.03 0.13 -0.02 -0.06 -0.02 -0.10 5 6 0.12 0.03 -0.01 -0.05 0.14 0.02 0.06 0.13 0.22 6 6 -0.02 -0.03 0.05 0.02 -0.03 -0.01 0.07 -0.01 -0.06 7 1 -0.16 0.00 0.09 0.23 0.16 0.08 -0.25 -0.06 -0.05 8 1 -0.10 -0.03 -0.05 -0.38 -0.14 -0.15 -0.26 -0.13 -0.07 9 6 0.00 0.03 -0.03 0.02 0.09 -0.05 0.01 0.03 0.06 10 1 0.07 -0.02 -0.07 0.40 0.03 -0.11 -0.16 -0.08 0.01 11 1 -0.07 -0.02 0.07 -0.34 -0.09 0.15 -0.19 -0.02 0.00 12 6 0.00 -0.01 0.05 -0.05 -0.03 0.11 -0.02 -0.04 -0.09 13 1 -0.05 -0.12 0.00 0.06 -0.37 -0.05 -0.09 0.34 0.09 14 1 0.01 0.07 -0.03 0.02 0.07 -0.05 0.19 -0.36 -0.05 15 6 -0.07 -0.03 -0.02 0.03 -0.03 -0.01 -0.03 -0.04 -0.09 16 1 0.12 0.07 0.04 0.03 -0.09 -0.05 0.06 0.16 0.08 17 1 0.18 -0.18 -0.11 0.01 -0.03 0.00 0.17 -0.34 -0.03 18 1 -0.06 0.27 0.15 0.04 -0.09 -0.02 0.08 -0.03 0.19 19 8 0.05 -0.02 0.02 -0.01 -0.02 0.01 -0.02 0.00 -0.04 20 1 -0.31 0.40 -0.52 0.06 -0.09 0.13 0.09 -0.10 0.13 21 8 0.01 -0.01 0.00 0.03 -0.04 0.02 -0.03 0.08 -0.03 22 8 -0.01 0.01 -0.01 -0.03 0.05 -0.06 0.03 -0.06 0.08 31 32 33 A A A Frequencies -- 1240.0570 1279.1262 1303.0816 Red. masses -- 3.0955 1.8284 1.5882 Frc consts -- 2.8045 1.7626 1.5889 IR Inten -- 5.3560 23.4023 19.7906 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.11 -0.05 -0.02 -0.17 -0.08 -0.05 -0.04 2 6 -0.02 0.04 -0.05 0.00 -0.05 0.02 0.01 -0.01 -0.02 3 1 -0.13 -0.16 -0.15 0.03 0.08 0.09 -0.07 -0.03 -0.02 4 1 0.03 -0.11 0.02 -0.07 0.09 -0.09 0.00 0.01 -0.02 5 6 0.07 -0.08 0.18 -0.01 0.16 -0.05 0.01 0.05 0.08 6 6 0.00 0.07 -0.09 0.03 -0.08 0.02 -0.02 -0.04 -0.04 7 1 -0.07 -0.16 -0.21 -0.32 -0.01 0.11 0.19 0.09 0.02 8 1 0.02 0.00 0.17 0.17 0.03 -0.15 0.18 0.04 -0.02 9 6 0.00 -0.06 0.09 -0.01 0.00 0.03 -0.08 -0.01 0.02 10 1 0.11 0.19 0.23 -0.52 -0.16 -0.02 0.15 0.08 0.07 11 1 -0.01 -0.01 -0.12 0.50 0.16 0.09 0.40 0.13 0.11 12 6 -0.02 0.05 -0.01 0.01 0.05 -0.06 0.06 0.00 0.03 13 1 0.45 -0.30 -0.18 0.08 0.10 -0.04 0.23 -0.22 -0.09 14 1 -0.20 0.07 0.16 -0.12 0.02 0.10 -0.45 0.54 0.12 15 6 -0.02 0.02 -0.07 -0.01 -0.03 0.03 -0.01 0.00 -0.02 16 1 -0.05 0.22 0.11 0.12 -0.13 -0.07 0.04 0.01 0.00 17 1 0.04 -0.19 0.03 0.11 -0.02 -0.08 0.07 -0.10 -0.01 18 1 0.06 -0.01 0.15 -0.04 -0.02 -0.06 0.02 -0.06 0.03 19 8 -0.02 0.03 -0.04 0.00 -0.02 0.01 0.00 0.00 -0.01 20 1 0.05 -0.04 0.05 0.03 -0.06 0.07 0.00 0.01 -0.01 21 8 0.06 -0.10 0.14 0.02 -0.05 0.08 -0.04 0.01 -0.11 22 8 -0.06 0.09 -0.17 -0.02 0.03 -0.07 0.02 -0.02 0.07 34 35 36 A A A Frequencies -- 1336.0237 1357.9117 1382.0923 Red. masses -- 1.3449 1.1968 1.6083 Frc consts -- 1.4144 1.3003 1.8101 IR Inten -- 8.5314 4.8949 23.8464 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.06 0.05 0.00 0.00 -0.08 0.05 0.08 -0.11 2 6 0.02 0.01 -0.03 0.01 -0.02 0.01 -0.05 0.00 0.03 3 1 -0.10 -0.01 -0.01 -0.04 0.02 0.03 0.20 -0.09 -0.08 4 1 0.05 0.01 0.05 -0.05 0.09 -0.05 -0.03 -0.13 -0.03 5 6 -0.05 -0.01 0.09 -0.01 0.08 -0.01 0.17 -0.01 -0.05 6 6 -0.05 -0.05 -0.01 -0.03 0.02 -0.01 -0.03 0.00 0.01 7 1 0.55 0.24 0.11 -0.29 -0.14 -0.08 0.17 0.11 0.06 8 1 0.16 0.04 -0.04 0.58 0.22 0.12 -0.25 -0.10 0.03 9 6 -0.06 0.00 -0.05 -0.04 -0.07 -0.01 -0.09 -0.02 -0.03 10 1 0.03 -0.03 -0.08 0.48 0.18 0.10 0.24 0.07 -0.01 11 1 0.36 0.11 0.08 -0.07 -0.05 -0.15 0.36 0.11 0.06 12 6 0.00 0.02 0.00 0.00 0.01 0.03 0.01 0.02 0.02 13 1 -0.21 0.17 0.07 -0.05 -0.06 0.00 -0.07 0.03 0.02 14 1 0.33 -0.23 -0.14 0.25 -0.16 -0.10 0.23 -0.10 -0.12 15 6 0.01 0.02 -0.02 -0.01 0.00 0.01 -0.04 -0.02 0.02 16 1 -0.04 0.00 -0.02 0.08 -0.08 -0.06 0.15 0.10 0.08 17 1 0.01 -0.11 0.05 0.10 -0.06 -0.04 0.05 0.13 -0.13 18 1 0.04 -0.11 0.01 -0.01 -0.06 -0.02 -0.05 0.10 0.04 19 8 0.03 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.02 -0.01 20 1 -0.13 0.18 -0.23 0.01 -0.01 0.02 0.25 -0.33 0.43 21 8 0.02 -0.01 0.05 0.00 0.01 0.00 0.00 0.00 0.01 22 8 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1399.9633 1407.5542 1420.9818 Red. masses -- 1.3545 1.3095 1.4160 Frc consts -- 1.5641 1.5285 1.6845 IR Inten -- 7.5987 21.0320 25.7639 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 0.04 -0.31 -0.03 -0.27 -0.27 -0.06 -0.18 2 6 0.00 0.00 -0.01 0.05 0.06 0.08 0.07 0.04 0.06 3 1 0.02 0.04 0.02 -0.15 -0.35 -0.18 -0.25 -0.25 -0.09 4 1 0.01 0.01 0.04 -0.07 -0.21 -0.31 -0.08 -0.10 -0.31 5 6 -0.01 -0.01 0.00 0.00 -0.04 -0.03 -0.07 -0.01 -0.01 6 6 0.00 -0.01 0.01 0.00 0.01 0.01 0.08 0.02 0.00 7 1 0.00 0.02 0.03 0.02 -0.02 -0.01 -0.24 -0.01 0.02 8 1 -0.02 -0.01 0.00 -0.09 -0.02 -0.02 -0.17 -0.10 0.03 9 6 0.04 -0.03 0.00 0.01 0.00 0.00 -0.07 -0.02 0.00 10 1 -0.27 -0.04 0.02 -0.04 -0.03 -0.01 0.18 0.03 0.01 11 1 0.18 0.03 -0.02 -0.04 -0.01 -0.01 0.22 0.08 -0.01 12 6 -0.12 0.07 0.05 -0.01 0.00 0.00 0.01 0.01 0.01 13 1 0.64 -0.39 -0.20 0.04 -0.02 -0.01 -0.02 -0.02 -0.01 14 1 0.38 -0.24 -0.22 0.01 -0.01 -0.01 0.08 -0.04 -0.02 15 6 0.00 0.00 0.00 -0.04 0.10 0.03 0.06 -0.07 -0.02 16 1 -0.02 0.01 0.01 0.12 -0.29 -0.28 -0.27 0.20 0.23 17 1 0.00 0.01 0.00 0.25 -0.30 0.05 -0.23 0.24 0.00 18 1 0.00 0.00 -0.02 0.02 -0.36 -0.07 -0.05 0.33 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 20 1 -0.02 0.03 -0.04 0.01 0.00 0.02 -0.05 0.07 -0.10 21 8 -0.01 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1431.6440 1478.9771 1488.8172 Red. masses -- 1.4605 1.0778 1.0948 Frc consts -- 1.7637 1.3891 1.4298 IR Inten -- 0.5088 0.0242 7.1026 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.02 0.25 0.03 0.08 -0.20 0.03 0.00 0.03 2 6 -0.03 -0.02 -0.05 -0.02 0.00 0.00 0.01 0.00 0.00 3 1 0.11 0.25 0.12 0.23 -0.12 -0.12 -0.07 0.01 0.02 4 1 0.07 0.04 0.20 0.07 0.01 0.20 -0.03 0.04 -0.05 5 6 -0.04 -0.04 0.00 0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.13 0.04 0.00 -0.01 -0.02 -0.06 0.00 0.01 0.01 7 1 -0.33 -0.10 -0.03 -0.12 0.38 0.23 -0.01 -0.07 -0.04 8 1 -0.43 -0.17 -0.05 0.07 -0.13 0.45 -0.01 0.02 -0.06 9 6 -0.11 -0.02 0.01 0.01 0.02 0.03 -0.01 0.00 0.01 10 1 0.28 0.02 0.00 0.06 -0.25 -0.14 0.08 -0.09 -0.05 11 1 0.29 0.12 -0.02 -0.03 0.07 -0.27 0.00 0.03 -0.12 12 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.04 -0.07 0.02 13 1 -0.05 -0.02 -0.01 0.03 0.02 0.01 0.39 0.51 0.27 14 1 0.06 -0.03 -0.01 -0.02 0.04 -0.02 0.08 0.44 -0.51 15 6 -0.01 0.06 0.02 0.02 0.01 0.01 0.00 0.00 0.00 16 1 -0.03 -0.19 -0.18 -0.30 -0.11 -0.06 0.03 0.00 0.00 17 1 0.13 -0.22 0.08 0.06 -0.18 0.09 -0.02 0.01 0.01 18 1 0.01 -0.21 -0.09 -0.08 0.16 -0.17 0.01 -0.01 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 0.08 -0.11 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 -0.02 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1489.4584 1494.1436 1497.2811 Red. masses -- 1.0560 1.0622 1.0924 Frc consts -- 1.3803 1.3972 1.4428 IR Inten -- 0.8944 0.5533 7.9213 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.22 0.34 0.30 0.14 -0.03 0.10 0.01 0.09 2 6 0.02 0.02 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.00 3 1 -0.11 0.24 0.16 -0.33 -0.07 0.03 -0.21 0.04 0.07 4 1 0.02 -0.29 -0.15 -0.17 0.41 -0.18 -0.08 0.14 -0.13 5 6 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.05 7 1 -0.03 0.13 0.08 0.02 0.06 0.04 -0.18 0.37 0.23 8 1 0.03 -0.04 0.15 -0.05 -0.04 0.05 -0.02 -0.17 0.45 9 6 0.01 0.02 0.03 -0.01 0.02 0.04 0.01 -0.02 -0.05 10 1 0.07 -0.26 -0.14 0.09 -0.31 -0.17 -0.12 0.35 0.19 11 1 -0.05 0.07 -0.28 0.05 0.12 -0.32 -0.03 -0.13 0.38 12 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 1 -0.02 -0.04 -0.02 -0.05 -0.10 -0.05 0.02 0.09 0.04 14 1 -0.02 -0.01 0.04 -0.01 -0.06 0.09 0.01 0.04 -0.06 15 6 -0.02 -0.01 0.02 -0.02 0.01 -0.02 -0.02 0.01 0.00 16 1 0.17 0.18 0.15 0.26 0.00 -0.05 0.18 0.04 0.00 17 1 0.22 0.21 -0.29 -0.19 0.06 0.09 0.01 0.07 -0.06 18 1 -0.04 -0.21 -0.17 0.13 -0.08 0.31 0.04 -0.14 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 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 46 47 48 A A A Frequencies -- 1508.2207 1519.3074 3039.6301 Red. masses -- 1.0823 1.0768 1.0374 Frc consts -- 1.4506 1.4645 5.6475 IR Inten -- 1.1623 12.3900 13.8928 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.02 -0.20 0.22 0.20 -0.30 -0.20 0.38 0.11 2 6 -0.01 0.02 0.01 -0.01 -0.01 0.01 -0.04 -0.02 -0.02 3 1 0.39 -0.10 -0.14 0.07 -0.23 -0.15 0.06 -0.28 0.41 4 1 0.17 -0.24 0.28 -0.01 0.29 0.16 0.56 0.12 -0.26 5 6 -0.06 0.01 -0.01 -0.04 -0.02 0.04 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 7 1 -0.11 0.04 0.03 0.02 -0.06 -0.05 -0.02 0.09 -0.13 8 1 0.02 -0.02 0.07 -0.06 0.00 -0.08 0.03 -0.08 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 0.02 0.02 -0.04 -0.02 -0.01 0.01 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 15 6 -0.02 -0.01 -0.03 -0.02 -0.01 0.03 0.01 -0.01 0.00 16 1 0.44 0.08 0.01 0.08 0.24 0.21 -0.01 0.12 -0.15 17 1 -0.24 0.20 0.02 0.33 0.22 -0.37 0.08 0.06 0.11 18 1 0.18 -0.20 0.39 -0.09 -0.27 -0.33 -0.22 -0.05 0.08 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.07 -0.09 -0.05 0.06 -0.09 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 49 50 51 A A A Frequencies -- 3042.6031 3047.6381 3063.9089 Red. masses -- 1.0495 1.0497 1.0645 Frc consts -- 5.7241 5.7443 5.8879 IR Inten -- 20.7490 23.5098 12.4100 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.05 -0.02 -0.08 0.16 0.05 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.01 0.04 -0.06 0.02 -0.10 0.15 0.00 0.01 -0.01 4 1 -0.06 -0.01 0.03 0.25 0.05 -0.11 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 0.01 0.00 -0.05 0.01 0.00 -0.05 0.00 0.01 -0.01 7 1 0.07 -0.33 0.49 0.07 -0.32 0.49 0.01 -0.08 0.12 8 1 -0.13 0.32 0.08 -0.12 0.30 0.08 0.03 -0.07 -0.02 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.05 -0.04 10 1 -0.01 0.04 -0.07 0.00 0.03 -0.05 0.03 -0.21 0.33 11 1 0.02 -0.08 -0.02 0.00 0.01 0.00 -0.27 0.79 0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.07 0.16 14 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.13 -0.11 -0.14 15 6 0.03 -0.02 -0.01 -0.02 0.02 0.01 0.01 0.00 0.00 16 1 -0.02 0.25 -0.32 0.02 -0.22 0.27 0.00 0.03 -0.04 17 1 0.17 0.13 0.22 -0.16 -0.12 -0.21 -0.01 -0.01 -0.01 18 1 -0.44 -0.10 0.16 0.40 0.09 -0.15 -0.05 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 52 53 54 A A A Frequencies -- 3076.8953 3095.2983 3109.2557 Red. masses -- 1.0589 1.0972 1.1009 Frc consts -- 5.9066 6.1938 6.2705 IR Inten -- 29.4164 8.3030 2.7138 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.03 -0.05 -0.01 0.08 -0.18 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.05 3 1 0.00 0.00 0.00 0.00 -0.02 0.03 -0.07 0.27 -0.39 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.45 0.09 -0.19 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 0.03 -0.08 0.01 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.04 0.22 -0.36 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.30 0.74 0.23 0.01 -0.03 -0.01 9 6 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 10 1 -0.02 0.12 -0.20 0.02 -0.16 0.28 0.00 0.02 -0.04 11 1 0.06 -0.17 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.32 0.68 0.00 -0.01 0.02 0.00 0.00 0.00 14 1 -0.36 -0.28 -0.35 -0.05 -0.04 -0.05 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.03 16 1 0.00 -0.01 0.01 0.00 -0.03 0.04 0.04 -0.29 0.37 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.06 -0.12 18 1 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.44 -0.09 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 55 56 57 A A A Frequencies -- 3115.6238 3123.3287 3133.4159 Red. masses -- 1.1001 1.1011 1.1026 Frc consts -- 6.2915 6.3285 6.3786 IR Inten -- 51.6389 12.7792 24.4188 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.20 -0.05 -0.06 0.11 0.03 -0.35 0.69 0.21 2 6 -0.04 -0.01 0.05 0.01 -0.01 0.00 0.04 -0.08 0.01 3 1 -0.07 0.25 -0.36 0.00 0.01 -0.02 -0.06 0.29 -0.44 4 1 0.44 0.09 -0.19 -0.06 -0.02 0.03 -0.12 -0.04 0.06 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 -0.01 0.03 -0.01 0.00 -0.01 0.00 7 1 0.00 0.01 -0.01 0.02 -0.10 0.16 -0.01 0.03 -0.05 8 1 0.00 -0.01 0.00 0.08 -0.20 -0.06 -0.03 0.08 0.02 9 6 0.00 0.01 -0.01 -0.02 0.06 -0.04 0.00 -0.01 0.00 10 1 0.01 -0.06 0.11 0.05 -0.37 0.64 -0.01 0.03 -0.06 11 1 0.02 -0.06 -0.02 0.14 -0.40 -0.11 -0.02 0.06 0.02 12 6 0.00 0.00 0.00 0.02 0.01 0.02 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 -0.01 0.05 -0.10 0.00 -0.02 0.04 14 1 -0.02 -0.02 -0.02 -0.20 -0.16 -0.19 0.04 0.03 0.04 15 6 -0.04 -0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.01 16 1 -0.04 0.29 -0.36 0.01 -0.09 0.11 0.00 -0.02 0.02 17 1 0.10 0.08 0.15 0.03 0.03 0.04 0.06 0.05 0.09 18 1 0.46 0.09 -0.17 -0.06 -0.01 0.02 0.04 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 58 59 60 A A A Frequencies -- 3139.4409 3140.1678 3890.4020 Red. masses -- 1.1019 1.1077 1.0663 Frc consts -- 6.3989 6.4356 9.5085 IR Inten -- 33.1546 5.1666 20.7963 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 0.01 -0.02 0.04 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 10 1 0.00 -0.02 0.03 0.02 -0.16 0.27 0.00 0.00 0.00 11 1 -0.02 0.05 0.01 0.04 -0.11 -0.03 0.00 0.00 0.00 12 6 -0.01 0.00 -0.03 -0.04 -0.01 -0.08 0.00 0.00 0.00 13 1 0.00 -0.08 0.18 0.01 -0.25 0.52 0.00 0.00 0.00 14 1 0.15 0.12 0.14 0.42 0.33 0.40 0.00 0.00 0.00 15 6 -0.05 -0.01 -0.07 0.02 0.00 0.02 0.00 0.00 0.00 16 1 0.02 -0.29 0.34 -0.01 0.08 -0.10 0.00 0.00 0.00 17 1 0.43 0.36 0.58 -0.14 -0.12 -0.19 0.00 0.00 0.00 18 1 0.12 0.03 -0.06 -0.05 -0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.21 -0.43 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 588.637992394.000152493.84317 X 0.99989 0.01304 0.00682 Y -0.01378 0.99225 0.12349 Z -0.00515 -0.12357 0.99232 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14714 0.03618 0.03473 Rotational constants (GHZ): 3.06596 0.75386 0.72368 Zero-point vibrational energy 500775.6 (Joules/Mol) 119.68823 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.13 81.22 144.44 208.53 268.59 (Kelvin) 342.08 355.52 377.28 400.19 506.59 515.70 597.46 615.61 687.80 771.00 818.49 1078.73 1148.88 1250.44 1289.61 1342.88 1385.81 1396.57 1446.73 1501.21 1558.34 1593.34 1675.79 1706.47 1748.78 1784.16 1840.38 1874.84 1922.24 1953.73 1988.52 2014.23 2025.15 2044.47 2059.81 2127.92 2142.07 2143.00 2149.74 2154.25 2169.99 2185.94 4373.34 4377.62 4384.87 4408.28 4426.96 4453.44 4473.52 4482.68 4493.77 4508.28 4516.95 4518.00 5597.41 Zero-point correction= 0.190735 (Hartree/Particle) Thermal correction to Energy= 0.201762 Thermal correction to Enthalpy= 0.202706 Thermal correction to Gibbs Free Energy= 0.152991 Sum of electronic and zero-point Energies= -461.854707 Sum of electronic and thermal Energies= -461.843681 Sum of electronic and thermal Enthalpies= -461.842736 Sum of electronic and thermal Free Energies= -461.892452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.608 39.605 104.635 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.642 Vibrational 124.830 33.644 33.045 Vibration 1 0.594 1.983 5.573 Vibration 2 0.596 1.975 4.577 Vibration 3 0.604 1.949 3.447 Vibration 4 0.616 1.908 2.738 Vibration 5 0.632 1.858 2.261 Vibration 6 0.656 1.783 1.820 Vibration 7 0.661 1.768 1.751 Vibration 8 0.670 1.742 1.647 Vibration 9 0.679 1.714 1.545 Vibration 10 0.729 1.571 1.157 Vibration 11 0.733 1.558 1.129 Vibration 12 0.779 1.437 0.908 Vibration 13 0.789 1.410 0.866 Vibration 14 0.835 1.299 0.715 Vibration 15 0.891 1.171 0.574 Vibration 16 0.925 1.099 0.506 Q Log10(Q) Ln(Q) Total Bot 0.425745D-70 -70.370851 -162.034872 Total V=0 0.229682D+18 17.361127 39.975472 Vib (Bot) 0.525649D-84 -84.279304 -194.060269 Vib (Bot) 1 0.606165D+01 0.782591 1.801982 Vib (Bot) 2 0.365942D+01 0.563413 1.297306 Vib (Bot) 3 0.204416D+01 0.310516 0.714988 Vib (Bot) 4 0.140107D+01 0.146461 0.337238 Vib (Bot) 5 0.107341D+01 0.030765 0.070839 Vib (Bot) 6 0.825544D+00 -0.083260 -0.191713 Vib (Bot) 7 0.790932D+00 -0.101861 -0.234543 Vib (Bot) 8 0.739904D+00 -0.130825 -0.301235 Vib (Bot) 9 0.691906D+00 -0.159953 -0.368305 Vib (Bot) 10 0.523283D+00 -0.281264 -0.647634 Vib (Bot) 11 0.511910D+00 -0.290807 -0.669607 Vib (Bot) 12 0.424373D+00 -0.372252 -0.857142 Vib (Bot) 13 0.407899D+00 -0.389448 -0.896736 Vib (Bot) 14 0.350440D+00 -0.455386 -1.048566 Vib (Bot) 15 0.296809D+00 -0.527523 -1.214666 Vib (Bot) 16 0.270838D+00 -0.567290 -1.306233 Vib (V=0) 0.283579D+04 3.452674 7.950075 Vib (V=0) 1 0.658224D+01 0.818374 1.884375 Vib (V=0) 2 0.419342D+01 0.622569 1.433517 Vib (V=0) 3 0.260442D+01 0.415712 0.957212 Vib (V=0) 4 0.198762D+01 0.298333 0.686937 Vib (V=0) 5 0.168415D+01 0.226380 0.521259 Vib (V=0) 6 0.146515D+01 0.165883 0.381961 Vib (V=0) 7 0.143572D+01 0.157070 0.361667 Vib (V=0) 8 0.139300D+01 0.143953 0.331463 Vib (V=0) 9 0.135366D+01 0.131509 0.302811 Vib (V=0) 10 0.122376D+01 0.087695 0.201926 Vib (V=0) 11 0.121558D+01 0.084783 0.195219 Vib (V=0) 12 0.115581D+01 0.062888 0.144805 Vib (V=0) 13 0.114528D+01 0.058910 0.135646 Vib (V=0) 14 0.111058D+01 0.045550 0.104883 Vib (V=0) 15 0.108146D+01 0.034010 0.078312 Vib (V=0) 16 0.106864D+01 0.028832 0.066388 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.671069D+06 5.826767 13.416627 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002772 -0.000002443 -0.000000554 2 6 -0.000003560 0.000000526 -0.000002825 3 1 0.000000308 0.000000633 -0.000003122 4 1 -0.000001813 -0.000000271 0.000000536 5 6 0.000009249 -0.000001874 0.000010955 6 6 0.000001064 0.000002255 0.000001742 7 1 0.000002370 0.000000525 -0.000005242 8 1 0.000002544 -0.000002300 -0.000002310 9 6 -0.000000415 -0.000007985 -0.000003511 10 1 -0.000001385 -0.000000159 0.000005813 11 1 0.000000054 0.000003236 0.000001191 12 6 0.000007255 0.000004014 -0.000004616 13 1 0.000002996 -0.000002051 -0.000000033 14 1 0.000000844 0.000001139 0.000007113 15 6 -0.000002452 -0.000001366 -0.000004112 16 1 -0.000001076 0.000002517 -0.000001900 17 1 -0.000000797 0.000001891 0.000001825 18 1 -0.000004400 0.000001260 0.000001206 19 8 -0.000001045 -0.000000021 -0.000005481 20 1 -0.000006028 -0.000002975 0.000006383 21 8 0.000003276 -0.000015163 0.000023344 22 8 -0.000009760 0.000018613 -0.000026403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026403 RMS 0.000006401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033897 RMS 0.000004375 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 --- 0.00142 0.00204 0.00241 0.00311 0.00343 Eigenvalues --- 0.00414 0.00426 0.03329 0.03733 0.03797 Eigenvalues --- 0.03913 0.04322 0.04434 0.04483 0.04563 Eigenvalues --- 0.04582 0.04604 0.05771 0.06576 0.06927 Eigenvalues --- 0.07324 0.07684 0.09359 0.10180 0.12085 Eigenvalues --- 0.12292 0.12444 0.12682 0.12749 0.13776 Eigenvalues --- 0.14329 0.14435 0.16378 0.18060 0.18937 Eigenvalues --- 0.19698 0.22286 0.23129 0.26062 0.27652 Eigenvalues --- 0.28142 0.28997 0.30908 0.32485 0.32998 Eigenvalues --- 0.33150 0.33539 0.33680 0.33759 0.33967 Eigenvalues --- 0.34049 0.34157 0.34505 0.34551 0.34850 Eigenvalues --- 0.34954 0.35060 0.37204 0.53693 0.54473 Angle between quadratic step and forces= 79.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021528 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R2 2.06120 0.00000 0.00000 0.00001 0.00001 2.06120 R3 2.06396 0.00000 0.00000 0.00001 0.00001 2.06397 R4 2.88549 0.00001 0.00000 0.00003 0.00003 2.88552 R5 2.89227 0.00001 0.00000 0.00003 0.00003 2.89230 R6 2.88725 0.00001 0.00000 0.00002 0.00002 2.88727 R7 2.69729 0.00000 0.00000 -0.00001 -0.00001 2.69728 R8 2.06662 0.00000 0.00000 0.00001 0.00001 2.06664 R9 2.06269 0.00000 0.00000 0.00001 0.00001 2.06270 R10 2.87969 0.00000 0.00000 0.00000 0.00000 2.87969 R11 2.05935 0.00000 0.00000 0.00001 0.00001 2.05936 R12 2.06383 0.00000 0.00000 0.00001 0.00001 2.06384 R13 2.86094 0.00001 0.00000 0.00002 0.00002 2.86097 R14 2.06061 0.00000 0.00000 0.00000 0.00000 2.06061 R15 2.05768 0.00000 0.00000 0.00001 0.00001 2.05769 R16 2.73707 0.00000 0.00000 0.00000 0.00000 2.73707 R17 2.06153 0.00000 0.00000 0.00001 0.00001 2.06153 R18 2.05736 0.00000 0.00000 0.00001 0.00001 2.05737 R19 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R20 1.81024 0.00001 0.00000 0.00001 0.00001 1.81025 R21 2.45960 -0.00003 0.00000 -0.00006 -0.00006 2.45954 A1 1.89746 0.00000 0.00000 0.00000 0.00000 1.89745 A2 1.89179 0.00000 0.00000 0.00001 0.00001 1.89179 A3 1.92425 0.00000 0.00000 -0.00002 -0.00002 1.92423 A4 1.88136 0.00000 0.00000 0.00001 0.00001 1.88137 A5 1.93881 0.00000 0.00000 0.00001 0.00001 1.93882 A6 1.92888 0.00000 0.00000 0.00000 0.00000 1.92887 A7 1.90985 0.00000 0.00000 -0.00003 -0.00003 1.90982 A8 1.92282 0.00000 0.00000 -0.00003 -0.00003 1.92278 A9 1.91371 0.00000 0.00000 -0.00001 -0.00001 1.91371 A10 1.95732 0.00000 0.00000 0.00002 0.00002 1.95733 A11 1.84233 0.00000 0.00000 0.00003 0.00003 1.84236 A12 1.91606 0.00000 0.00000 0.00002 0.00002 1.91608 A13 1.88944 0.00000 0.00000 0.00001 0.00001 1.88945 A14 1.87595 0.00000 0.00000 0.00001 0.00001 1.87596 A15 2.00691 0.00000 0.00000 0.00002 0.00002 2.00693 A16 1.86688 0.00000 0.00000 -0.00003 -0.00003 1.86685 A17 1.91536 0.00000 0.00000 0.00000 0.00000 1.91537 A18 1.90404 0.00000 0.00000 -0.00001 -0.00001 1.90403 A19 1.92309 0.00000 0.00000 0.00000 0.00000 1.92310 A20 1.93289 0.00000 0.00000 0.00000 0.00000 1.93289 A21 1.97073 0.00000 0.00000 0.00002 0.00002 1.97075 A22 1.86953 0.00000 0.00000 -0.00002 -0.00002 1.86951 A23 1.90100 0.00000 0.00000 0.00001 0.00001 1.90102 A24 1.86289 0.00000 0.00000 -0.00002 -0.00002 1.86287 A25 1.95591 0.00000 0.00000 0.00003 0.00003 1.95594 A26 1.95234 0.00000 0.00000 -0.00003 -0.00003 1.95231 A27 1.95404 -0.00001 0.00000 -0.00005 -0.00005 1.95399 A28 1.91705 0.00000 0.00000 0.00004 0.00004 1.91709 A29 1.80802 0.00000 0.00000 0.00001 0.00001 1.80803 A30 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A31 1.93819 0.00000 0.00000 0.00001 0.00001 1.93820 A32 1.93687 0.00000 0.00000 0.00002 0.00002 1.93689 A33 1.92397 0.00000 0.00000 0.00001 0.00001 1.92398 A34 1.89909 0.00000 0.00000 -0.00001 -0.00001 1.89908 A35 1.88067 0.00000 0.00000 -0.00001 -0.00001 1.88066 A36 1.88326 0.00000 0.00000 -0.00002 -0.00002 1.88324 A37 1.89786 0.00001 0.00000 0.00004 0.00004 1.89789 A38 1.94709 -0.00001 0.00000 -0.00002 -0.00002 1.94707 D1 1.00582 0.00000 0.00000 0.00005 0.00005 1.00587 D2 -3.11775 0.00000 0.00000 0.00003 0.00003 -3.11772 D3 -1.00713 0.00000 0.00000 0.00003 0.00003 -1.00710 D4 -1.09880 0.00000 0.00000 0.00006 0.00006 -1.09874 D5 1.06082 0.00000 0.00000 0.00004 0.00004 1.06086 D6 -3.11175 0.00000 0.00000 0.00004 0.00004 -3.11171 D7 3.09691 0.00000 0.00000 0.00004 0.00004 3.09695 D8 -1.02666 0.00000 0.00000 0.00003 0.00003 -1.02664 D9 1.08396 0.00000 0.00000 0.00002 0.00002 1.08398 D10 1.02897 0.00000 0.00000 0.00005 0.00005 1.02902 D11 -0.98193 0.00000 0.00000 0.00008 0.00008 -0.98185 D12 -3.10563 0.00000 0.00000 0.00006 0.00006 -3.10557 D13 -1.11019 0.00000 0.00000 0.00009 0.00009 -1.11010 D14 -3.12110 0.00000 0.00000 0.00012 0.00012 -3.12098 D15 1.03838 0.00000 0.00000 0.00011 0.00011 1.03850 D16 3.08711 0.00000 0.00000 0.00004 0.00004 3.08715 D17 1.07621 0.00000 0.00000 0.00007 0.00007 1.07628 D18 -1.04750 0.00000 0.00000 0.00006 0.00006 -1.04744 D19 -1.12747 0.00000 0.00000 0.00002 0.00002 -1.12745 D20 3.04095 0.00000 0.00000 0.00001 0.00001 3.04096 D21 0.95555 0.00000 0.00000 0.00002 0.00002 0.95556 D22 1.00433 0.00000 0.00000 -0.00003 -0.00003 1.00431 D23 -1.11044 0.00000 0.00000 -0.00003 -0.00003 -1.11047 D24 3.08734 0.00000 0.00000 -0.00003 -0.00003 3.08732 D25 3.04650 0.00000 0.00000 0.00004 0.00004 3.04654 D26 0.93173 0.00000 0.00000 0.00003 0.00003 0.93176 D27 -1.15367 0.00000 0.00000 0.00003 0.00003 -1.15364 D28 -1.05966 0.00000 0.00000 -0.00014 -0.00014 -1.05980 D29 -3.11520 0.00000 0.00000 -0.00013 -0.00013 -3.11532 D30 1.05504 0.00000 0.00000 -0.00017 -0.00017 1.05486 D31 0.94884 0.00000 0.00000 0.00017 0.00017 0.94901 D32 -1.11643 0.00000 0.00000 0.00019 0.00019 -1.11624 D33 3.07878 0.00000 0.00000 0.00020 0.00020 3.07898 D34 3.08352 0.00000 0.00000 0.00019 0.00019 3.08371 D35 1.01825 0.00000 0.00000 0.00021 0.00021 1.01846 D36 -1.06973 0.00000 0.00000 0.00022 0.00022 -1.06950 D37 -1.15955 0.00000 0.00000 0.00014 0.00014 -1.15941 D38 3.05836 0.00000 0.00000 0.00017 0.00017 3.05853 D39 0.97038 0.00000 0.00000 0.00018 0.00018 0.97056 D40 0.91388 0.00000 0.00000 0.00018 0.00018 0.91406 D41 3.07568 0.00000 0.00000 0.00023 0.00023 3.07592 D42 -1.10901 0.00000 0.00000 0.00018 0.00018 -1.10883 D43 3.05618 0.00000 0.00000 0.00020 0.00020 3.05638 D44 -1.06520 0.00000 0.00000 0.00026 0.00026 -1.06494 D45 1.03329 0.00000 0.00000 0.00021 0.00021 1.03350 D46 -1.21398 0.00000 0.00000 0.00017 0.00017 -1.21381 D47 0.94782 0.00000 0.00000 0.00023 0.00023 0.94805 D48 3.04631 0.00000 0.00000 0.00017 0.00017 3.04649 D49 -1.28392 0.00000 0.00000 -0.00040 -0.00040 -1.28432 D50 2.88840 0.00000 0.00000 -0.00042 -0.00042 2.88798 D51 0.86229 0.00000 0.00000 -0.00047 -0.00047 0.86182 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001073 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-5.219044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5269 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5305 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5279 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4273 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5239 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5139 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4484 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7162 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3914 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2514 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.794 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0856 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5165 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4261 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.1692 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6477 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.146 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.5575 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.7821 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.2572 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4839 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9874 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9644 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7422 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0933 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1851 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7463 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9145 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.1164 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.9195 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.7359 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0652 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.861 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.9585 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8387 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.5921 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1092 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0501 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9745 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2355 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8099 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7543 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9029 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7392 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5603 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.6292 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.6341 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.7044 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.9565 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.7803 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.2901 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.4399 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.8233 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.1063 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.9559 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -56.2605 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.9397 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.6095 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.8258 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.495 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.8784 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.6621 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -60.0171 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.599 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.2335 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.7487 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.5441 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.6234 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8918 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.5519 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.3843 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.1004 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.7141 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.4878 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 60.4493 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 54.3648 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -63.9667 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 176.4011 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 176.6729 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.3414 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -61.2908 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -66.4375 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 175.231 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 55.5988 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 52.3614 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 176.2237 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -63.5416 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 175.1063 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.0315 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 59.2033 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -69.5562 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 54.3061 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 174.5408 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -73.5632 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.4929 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 14:22:10 2018.