Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496728/Gau-13676.inp" -scrdir="/scratch/9496728/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13696. 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-r015-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; ---- M015 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.89196 -1.06357 1.48109 6 -3.00439 -0.60258 0.49131 1 -3.34749 -1.38132 -0.19794 1 -3.77904 0.1677 0.55539 6 -1.67999 0.01601 0.01946 6 -0.57181 -1.06442 0.02426 1 -0.92432 -1.91423 -0.57417 1 -0.47212 -1.44218 1.05257 6 0.81849 -0.66604 -0.50179 1 0.75446 -0.32545 -1.54143 1 1.45216 -1.56031 -0.50228 6 1.53324 0.39446 0.32972 1 1.07945 1.38222 0.24906 1 1.61427 0.1092 1.38255 6 -1.85461 0.6701 -1.35355 1 -2.06901 -0.08337 -2.11849 1 -0.9553 1.21717 -1.64829 1 -2.6837 1.38296 -1.32392 8 -1.31831 1.09996 0.90777 1 -1.4164 0.80014 1.82192 8 2.89832 0.59057 -0.16625 8 3.69417 -0.4123 0.17192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.536 estimate D2E/DX2 ! ! R5 R(5,6) 1.5477 estimate D2E/DX2 ! ! R6 R(5,15) 1.5309 estimate D2E/DX2 ! ! R7 R(5,19) 1.4474 estimate D2E/DX2 ! ! R8 R(6,7) 1.0975 estimate D2E/DX2 ! ! R9 R(6,8) 1.1 estimate D2E/DX2 ! ! R10 R(6,9) 1.5389 estimate D2E/DX2 ! ! R11 R(9,10) 1.0959 estimate D2E/DX2 ! ! R12 R(9,11) 1.096 estimate D2E/DX2 ! ! R13 R(9,12) 1.5254 estimate D2E/DX2 ! ! R14 R(12,13) 1.09 estimate D2E/DX2 ! ! R15 R(12,14) 1.0938 estimate D2E/DX2 ! ! R16 R(12,21) 1.4656 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0938 estimate D2E/DX2 ! ! R20 R(19,20) 0.967 estimate D2E/DX2 ! ! R21 R(21,22) 1.3242 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5166 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3802 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9668 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3987 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2955 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1747 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5897 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4405 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.1794 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.5031 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9978 estimate D2E/DX2 ! ! A12 A(15,5,19) 105.0092 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.9907 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.9096 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.7153 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.8383 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.7112 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0597 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.6069 estimate D2E/DX2 ! ! A20 A(6,9,11) 108.1347 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.6416 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6745 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.1734 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.2527 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.2408 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.2147 estimate D2E/DX2 ! ! A27 A(9,12,21) 110.1811 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.7802 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.9735 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.9558 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7873 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2116 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9152 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4892 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.6023 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7423 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8219 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.8414 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.2082 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.3073 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.3301 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.4823 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.0023 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.9794 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.2446 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.2708 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.7063 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 54.1475 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -59.8386 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 176.2824 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -69.1287 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 176.8851 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.0062 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 174.1872 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.2011 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -63.6779 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.0727 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.1844 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.9566 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.727 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.016 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.7563 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.352 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.609 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.6188 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 47.0875 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -73.2006 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 165.5172 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -59.1094 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -175.579 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 64.8438 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 63.1684 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -53.3012 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -172.8784 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 177.5906 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 61.1209 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -58.4563 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -70.357 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 54.6173 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 173.6775 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 54.3556 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 179.3298 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -61.61 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 169.5749 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -65.4508 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 53.6094 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -74.4163 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 163.9365 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 47.804 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 -2.891963 -1.063568 1.481086 2 6 0 -3.004389 -0.602578 0.491309 3 1 0 -3.347485 -1.381321 -0.197942 4 1 0 -3.779044 0.167703 0.555394 5 6 0 -1.679986 0.016006 0.019459 6 6 0 -0.571814 -1.064424 0.024258 7 1 0 -0.924318 -1.914225 -0.574170 8 1 0 -0.472115 -1.442178 1.052574 9 6 0 0.818486 -0.666043 -0.501787 10 1 0 0.754463 -0.325450 -1.541430 11 1 0 1.452157 -1.560309 -0.502279 12 6 0 1.533240 0.394462 0.329721 13 1 0 1.079451 1.382217 0.249060 14 1 0 1.614274 0.109196 1.382554 15 6 0 -1.854614 0.670104 -1.353554 16 1 0 -2.069007 -0.083371 -2.118490 17 1 0 -0.955300 1.217170 -1.648285 18 1 0 -2.683700 1.382960 -1.323919 19 8 0 -1.318311 1.099962 0.907772 20 1 0 -1.416403 0.800137 1.821916 21 8 0 2.898318 0.590571 -0.166251 22 8 0 3.694174 -0.412298 0.171916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097638 0.000000 3 H 1.768503 1.095090 0.000000 4 H 1.777596 1.094317 1.775735 0.000000 5 C 2.184198 1.536012 2.186399 2.171700 0.000000 6 C 2.739606 2.519694 2.802525 3.476574 1.547707 7 H 2.969734 2.679992 2.509437 3.709420 2.156205 8 H 2.486490 2.726235 3.136120 3.711426 2.156984 9 C 4.225783 3.950271 4.237837 4.790621 2.641827 10 H 4.793417 4.282265 4.443625 5.019219 2.911960 11 H 4.801236 4.665326 4.812611 5.609827 3.545039 12 C 4.799366 4.648685 5.220470 5.321908 3.250279 13 H 4.824094 4.547070 5.237816 5.017356 3.087676 14 H 4.657387 4.757414 5.416517 5.456693 3.566351 15 C 3.480933 2.518972 2.787911 2.756795 1.530851 16 H 3.820339 2.820561 2.647203 3.183853 2.175325 17 H 4.329595 3.476796 3.818141 3.732441 2.179297 18 H 3.727858 2.709291 3.057725 2.491675 2.163485 19 O 2.736043 2.432066 3.390710 2.654898 1.447366 20 H 2.401424 2.501964 3.545090 2.754292 1.983227 21 O 6.243176 6.057882 6.549765 6.729543 4.617952 22 O 6.746501 6.708872 7.117637 7.505494 5.393355 6 7 8 9 10 6 C 0.000000 7 H 1.097514 0.000000 8 H 1.100033 1.753172 0.000000 9 C 1.538949 2.144892 2.164272 0.000000 10 H 2.180934 2.505614 3.079031 1.095883 0.000000 11 H 2.149326 2.403759 2.476761 1.096016 1.758263 12 C 2.579323 3.490938 2.813754 1.525434 2.150808 13 H 2.960281 3.944531 3.321174 2.197099 2.495516 14 H 2.828663 3.790442 2.620814 2.187468 3.078616 15 C 2.559791 2.855109 3.487476 3.107452 2.798876 16 H 2.792028 2.654668 3.801587 3.360186 2.891986 17 H 2.854844 3.310637 3.821026 2.829711 2.305295 18 H 3.502475 3.811690 4.303514 4.140003 3.845379 19 O 2.454062 3.381820 2.683187 3.109909 3.510952 20 H 2.724242 3.653921 2.551773 3.541752 4.158329 21 O 3.849301 4.588349 4.120367 2.453032 2.706719 22 O 4.318070 4.913542 4.381116 2.964430 3.403674 11 12 13 14 15 11 H 0.000000 12 C 2.126012 0.000000 13 H 3.059719 1.089996 0.000000 14 H 2.523118 1.093801 1.786456 0.000000 15 C 4.078498 3.793013 3.418218 4.453548 0.000000 16 H 4.146333 4.381580 4.203098 5.085366 1.094905 17 H 3.850139 3.283624 2.787000 4.125082 1.093121 18 H 5.142299 4.636188 4.078672 5.236416 1.093812 19 O 4.091550 2.993863 2.502565 3.131627 2.363471 20 H 4.382034 3.330407 3.006989 3.139338 3.208200 21 O 2.613538 1.465566 2.026688 2.068644 4.899630 22 O 2.607510 2.312012 3.172225 2.462435 5.855570 16 17 18 19 20 16 H 0.000000 17 H 1.775625 0.000000 18 H 1.777447 1.766371 0.000000 19 O 3.334979 2.584365 2.631505 0.000000 20 H 4.090633 3.525454 3.441221 0.967045 0.000000 21 O 5.379568 4.176053 5.755606 4.380978 4.755370 22 O 6.210347 5.252229 6.792477 5.287099 5.505497 21 22 21 O 0.000000 22 O 1.324194 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 -2.891963 1.063568 -1.481086 2 6 0 -3.004389 0.602578 -0.491309 3 1 0 -3.347485 1.381321 0.197942 4 1 0 -3.779044 -0.167703 -0.555394 5 6 0 -1.679986 -0.016006 -0.019459 6 6 0 -0.571814 1.064424 -0.024258 7 1 0 -0.924318 1.914225 0.574170 8 1 0 -0.472115 1.442178 -1.052574 9 6 0 0.818486 0.666043 0.501787 10 1 0 0.754463 0.325450 1.541430 11 1 0 1.452157 1.560309 0.502279 12 6 0 1.533240 -0.394462 -0.329721 13 1 0 1.079451 -1.382217 -0.249060 14 1 0 1.614274 -0.109196 -1.382554 15 6 0 -1.854614 -0.670104 1.353554 16 1 0 -2.069007 0.083371 2.118490 17 1 0 -0.955300 -1.217170 1.648285 18 1 0 -2.683700 -1.382960 1.323919 19 8 0 -1.318311 -1.099962 -0.907772 20 1 0 -1.416403 -0.800137 -1.821916 21 8 0 2.898318 -0.590571 0.166251 22 8 0 3.694174 0.412298 -0.171916 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6129019 0.6990863 0.6877321 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 485.6517966664 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 = 485.6367426621 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-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) = -462.044477041 A.U. after 19 cycles NFock= 19 Conv=0.41D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.36580 -19.31804 -19.26129 -10.36065 -10.34533 Alpha occ. eigenvalues -- -10.29991 -10.29890 -10.28903 -10.28328 -1.28502 Alpha occ. eigenvalues -- -1.13178 -0.97903 -0.91368 -0.86432 -0.80211 Alpha occ. eigenvalues -- -0.77956 -0.71283 -0.67093 -0.60817 -0.59850 Alpha occ. eigenvalues -- -0.58787 -0.57907 -0.55612 -0.55065 -0.51442 Alpha occ. eigenvalues -- -0.50538 -0.49661 -0.47655 -0.46449 -0.46005 Alpha occ. eigenvalues -- -0.44877 -0.44016 -0.43326 -0.41237 -0.37109 Alpha occ. eigenvalues -- -0.36361 -0.35870 Alpha virt. eigenvalues -- 0.02378 0.03414 0.03656 0.04010 0.05356 Alpha virt. eigenvalues -- 0.05403 0.05548 0.05644 0.06065 0.07662 Alpha virt. eigenvalues -- 0.07878 0.07901 0.08555 0.09761 0.10778 Alpha virt. eigenvalues -- 0.10964 0.11150 0.11738 0.11974 0.12188 Alpha virt. eigenvalues -- 0.12817 0.13332 0.13550 0.14219 0.14457 Alpha virt. eigenvalues -- 0.14780 0.14976 0.15156 0.15527 0.15677 Alpha virt. eigenvalues -- 0.16867 0.17161 0.18140 0.18280 0.18627 Alpha virt. eigenvalues -- 0.19672 0.19882 0.20606 0.21314 0.21410 Alpha virt. eigenvalues -- 0.21806 0.22310 0.22750 0.23031 0.23672 Alpha virt. eigenvalues -- 0.23899 0.24188 0.25027 0.25911 0.26012 Alpha virt. eigenvalues -- 0.26250 0.26758 0.27361 0.27733 0.28261 Alpha virt. eigenvalues -- 0.28768 0.28986 0.29307 0.29933 0.30617 Alpha virt. eigenvalues -- 0.30737 0.31118 0.31692 0.32125 0.33214 Alpha virt. eigenvalues -- 0.33910 0.34120 0.34451 0.35179 0.35461 Alpha virt. eigenvalues -- 0.35860 0.36404 0.36708 0.37336 0.37763 Alpha virt. eigenvalues -- 0.38069 0.38156 0.38884 0.39032 0.39282 Alpha virt. eigenvalues -- 0.39904 0.40321 0.40733 0.41125 0.41514 Alpha virt. eigenvalues -- 0.41966 0.42525 0.42895 0.43040 0.43709 Alpha virt. eigenvalues -- 0.44655 0.45144 0.45515 0.45820 0.46123 Alpha virt. eigenvalues -- 0.46345 0.46770 0.47192 0.47928 0.48662 Alpha virt. eigenvalues -- 0.48946 0.49705 0.49991 0.50881 0.51192 Alpha virt. eigenvalues -- 0.51692 0.52601 0.52846 0.53395 0.53858 Alpha virt. eigenvalues -- 0.54433 0.54793 0.54952 0.55373 0.56004 Alpha virt. eigenvalues -- 0.56350 0.57351 0.57969 0.58366 0.58547 Alpha virt. eigenvalues -- 0.59248 0.59956 0.60316 0.60753 0.61424 Alpha virt. eigenvalues -- 0.62357 0.62617 0.63046 0.63237 0.63624 Alpha virt. eigenvalues -- 0.64800 0.65130 0.65793 0.66684 0.67089 Alpha virt. eigenvalues -- 0.68422 0.68727 0.70030 0.70322 0.71184 Alpha virt. eigenvalues -- 0.72146 0.72914 0.73541 0.73758 0.74757 Alpha virt. eigenvalues -- 0.75427 0.76181 0.76469 0.77163 0.77698 Alpha virt. eigenvalues -- 0.77749 0.78656 0.79578 0.80135 0.80315 Alpha virt. eigenvalues -- 0.81232 0.81714 0.82536 0.82867 0.83241 Alpha virt. eigenvalues -- 0.84132 0.84621 0.85097 0.85532 0.86367 Alpha virt. eigenvalues -- 0.87045 0.87268 0.87840 0.88354 0.88465 Alpha virt. eigenvalues -- 0.88741 0.89528 0.90168 0.91189 0.91350 Alpha virt. eigenvalues -- 0.92939 0.93131 0.93564 0.93846 0.94282 Alpha virt. eigenvalues -- 0.94536 0.95425 0.96143 0.96420 0.97162 Alpha virt. eigenvalues -- 0.97836 0.98319 0.98973 0.99817 1.00900 Alpha virt. eigenvalues -- 1.01307 1.01398 1.01904 1.02271 1.03203 Alpha virt. eigenvalues -- 1.03589 1.04662 1.04979 1.06271 1.06493 Alpha virt. eigenvalues -- 1.07566 1.08050 1.08137 1.09722 1.09775 Alpha virt. eigenvalues -- 1.11095 1.11460 1.11846 1.12571 1.13227 Alpha virt. eigenvalues -- 1.13663 1.13814 1.14920 1.15517 1.17133 Alpha virt. eigenvalues -- 1.17684 1.17845 1.18537 1.20163 1.20964 Alpha virt. eigenvalues -- 1.21883 1.22080 1.22358 1.23036 1.23719 Alpha virt. eigenvalues -- 1.23987 1.24882 1.25148 1.26071 1.26902 Alpha virt. eigenvalues -- 1.27056 1.28408 1.28473 1.29878 1.30009 Alpha virt. eigenvalues -- 1.30836 1.31703 1.32991 1.33966 1.34504 Alpha virt. eigenvalues -- 1.35824 1.36139 1.37583 1.38286 1.38591 Alpha virt. eigenvalues -- 1.39820 1.40128 1.41153 1.41297 1.42065 Alpha virt. eigenvalues -- 1.43526 1.43802 1.44849 1.45158 1.46025 Alpha virt. eigenvalues -- 1.46250 1.46749 1.47629 1.49023 1.49718 Alpha virt. eigenvalues -- 1.49879 1.50953 1.51341 1.53731 1.53837 Alpha virt. eigenvalues -- 1.54069 1.55049 1.55730 1.56647 1.57632 Alpha virt. eigenvalues -- 1.58152 1.58493 1.58944 1.59543 1.59890 Alpha virt. eigenvalues -- 1.60374 1.61301 1.61824 1.62582 1.63225 Alpha virt. eigenvalues -- 1.63716 1.63861 1.64543 1.65010 1.65769 Alpha virt. eigenvalues -- 1.66546 1.67205 1.67726 1.68680 1.69050 Alpha virt. eigenvalues -- 1.70701 1.70754 1.71611 1.72127 1.73116 Alpha virt. eigenvalues -- 1.73857 1.74719 1.75311 1.75616 1.76865 Alpha virt. eigenvalues -- 1.77563 1.78209 1.78880 1.79651 1.80096 Alpha virt. eigenvalues -- 1.80569 1.81546 1.82299 1.82712 1.83951 Alpha virt. eigenvalues -- 1.84642 1.85497 1.86232 1.87559 1.87719 Alpha virt. eigenvalues -- 1.88658 1.89319 1.90820 1.91519 1.92643 Alpha virt. eigenvalues -- 1.93157 1.93745 1.94890 1.96113 1.96625 Alpha virt. eigenvalues -- 1.96850 1.98668 1.99232 2.00693 2.01020 Alpha virt. eigenvalues -- 2.01469 2.02741 2.03320 2.03557 2.04342 Alpha virt. eigenvalues -- 2.06231 2.06743 2.08033 2.08225 2.09335 Alpha virt. eigenvalues -- 2.10154 2.10332 2.11623 2.11969 2.12805 Alpha virt. eigenvalues -- 2.14866 2.15186 2.16095 2.17293 2.17734 Alpha virt. eigenvalues -- 2.18598 2.19949 2.20430 2.21618 2.22360 Alpha virt. eigenvalues -- 2.23361 2.23947 2.25176 2.25404 2.27331 Alpha virt. eigenvalues -- 2.27966 2.28564 2.29008 2.31471 2.32118 Alpha virt. eigenvalues -- 2.33977 2.36238 2.36478 2.38210 2.39125 Alpha virt. eigenvalues -- 2.39743 2.41332 2.42296 2.44171 2.44866 Alpha virt. eigenvalues -- 2.46221 2.48791 2.49631 2.50253 2.53068 Alpha virt. eigenvalues -- 2.54422 2.55331 2.57363 2.58647 2.60664 Alpha virt. eigenvalues -- 2.61638 2.63122 2.64331 2.68010 2.68832 Alpha virt. eigenvalues -- 2.69521 2.71034 2.73207 2.76758 2.77686 Alpha virt. eigenvalues -- 2.79152 2.81757 2.86185 2.87733 2.89748 Alpha virt. eigenvalues -- 2.92049 2.92835 2.94094 2.95288 2.96256 Alpha virt. eigenvalues -- 3.00073 3.00884 3.03893 3.04839 3.06901 Alpha virt. eigenvalues -- 3.09541 3.11452 3.12970 3.14463 3.19333 Alpha virt. eigenvalues -- 3.20624 3.23402 3.25646 3.27379 3.29274 Alpha virt. eigenvalues -- 3.30645 3.31219 3.32384 3.33819 3.35097 Alpha virt. eigenvalues -- 3.35416 3.35485 3.37232 3.39537 3.41967 Alpha virt. eigenvalues -- 3.42910 3.44209 3.44612 3.45333 3.47242 Alpha virt. eigenvalues -- 3.49448 3.51366 3.52431 3.52748 3.54012 Alpha virt. eigenvalues -- 3.54870 3.55075 3.55611 3.56983 3.58137 Alpha virt. eigenvalues -- 3.59723 3.59850 3.60907 3.61605 3.63028 Alpha virt. eigenvalues -- 3.64549 3.65511 3.66159 3.66983 3.69916 Alpha virt. eigenvalues -- 3.70169 3.71272 3.72009 3.73317 3.74004 Alpha virt. eigenvalues -- 3.75087 3.75389 3.76443 3.77344 3.79373 Alpha virt. eigenvalues -- 3.80487 3.81196 3.81504 3.82535 3.83255 Alpha virt. eigenvalues -- 3.84507 3.87000 3.87825 3.88240 3.89680 Alpha virt. eigenvalues -- 3.91104 3.92329 3.92962 3.94148 3.95667 Alpha virt. eigenvalues -- 3.96516 3.97597 3.99187 4.00261 4.01031 Alpha virt. eigenvalues -- 4.02230 4.02673 4.03290 4.05730 4.06396 Alpha virt. eigenvalues -- 4.08247 4.09576 4.09859 4.11808 4.12884 Alpha virt. eigenvalues -- 4.13711 4.14632 4.15829 4.18265 4.18791 Alpha virt. eigenvalues -- 4.19626 4.21138 4.22309 4.23860 4.25018 Alpha virt. eigenvalues -- 4.27437 4.28777 4.31038 4.31773 4.33086 Alpha virt. eigenvalues -- 4.33560 4.35575 4.36258 4.37104 4.39096 Alpha virt. eigenvalues -- 4.40624 4.42145 4.43180 4.44824 4.45545 Alpha virt. eigenvalues -- 4.47188 4.48115 4.48895 4.51916 4.53067 Alpha virt. eigenvalues -- 4.53465 4.54361 4.55363 4.57884 4.58332 Alpha virt. eigenvalues -- 4.59418 4.61481 4.63903 4.64749 4.65927 Alpha virt. eigenvalues -- 4.66614 4.67233 4.69265 4.70756 4.72140 Alpha virt. eigenvalues -- 4.72698 4.74350 4.75775 4.77564 4.78325 Alpha virt. eigenvalues -- 4.81390 4.82682 4.84127 4.84507 4.86440 Alpha virt. eigenvalues -- 4.87639 4.89254 4.91474 4.92368 4.93957 Alpha virt. eigenvalues -- 4.94052 4.95279 4.99642 5.00235 5.02617 Alpha virt. eigenvalues -- 5.03209 5.05306 5.06545 5.07717 5.08659 Alpha virt. eigenvalues -- 5.09720 5.10909 5.12474 5.13704 5.14731 Alpha virt. eigenvalues -- 5.15845 5.18625 5.19293 5.20084 5.22523 Alpha virt. eigenvalues -- 5.23339 5.23927 5.24442 5.25561 5.27870 Alpha virt. eigenvalues -- 5.29657 5.31839 5.34572 5.35566 5.35932 Alpha virt. eigenvalues -- 5.37797 5.38522 5.40975 5.41714 5.43481 Alpha virt. eigenvalues -- 5.44926 5.47173 5.49176 5.50745 5.53076 Alpha virt. eigenvalues -- 5.53678 5.57480 5.59808 5.62105 5.62940 Alpha virt. eigenvalues -- 5.63634 5.66151 5.68134 5.73182 5.77477 Alpha virt. eigenvalues -- 5.79280 5.82713 5.85020 5.86820 5.87453 Alpha virt. eigenvalues -- 5.89635 5.90892 5.92069 5.93227 5.96257 Alpha virt. eigenvalues -- 5.97985 5.98621 6.03161 6.03855 6.07695 Alpha virt. eigenvalues -- 6.11280 6.13658 6.19271 6.21445 6.22526 Alpha virt. eigenvalues -- 6.26387 6.31157 6.36899 6.45640 6.47059 Alpha virt. eigenvalues -- 6.49942 6.52111 6.57374 6.57551 6.59463 Alpha virt. eigenvalues -- 6.61477 6.63565 6.66290 6.67021 6.70839 Alpha virt. eigenvalues -- 6.72348 6.73979 6.74469 6.76684 6.77852 Alpha virt. eigenvalues -- 6.85541 6.88444 6.90841 6.95124 7.02498 Alpha virt. eigenvalues -- 7.03266 7.07972 7.13536 7.16842 7.19144 Alpha virt. eigenvalues -- 7.23050 7.25319 7.31293 7.38925 7.40986 Alpha virt. eigenvalues -- 7.52212 7.66593 7.76469 7.87580 7.94506 Alpha virt. eigenvalues -- 8.23881 8.33612 13.06890 14.43294 16.63553 Alpha virt. eigenvalues -- 17.16247 17.29585 17.46073 17.99556 18.35801 Alpha virt. eigenvalues -- 19.20400 Beta occ. eigenvalues -- -19.35700 -19.30112 -19.26129 -10.36065 -10.34566 Beta occ. eigenvalues -- -10.29991 -10.29863 -10.28903 -10.28328 -1.25640 Beta occ. eigenvalues -- -1.13177 -0.94927 -0.91001 -0.85860 -0.80208 Beta occ. eigenvalues -- -0.77291 -0.70822 -0.67000 -0.59681 -0.59356 Beta occ. eigenvalues -- -0.57964 -0.55959 -0.55254 -0.52831 -0.50803 Beta occ. eigenvalues -- -0.50436 -0.48137 -0.47625 -0.45977 -0.45201 Beta occ. eigenvalues -- -0.44294 -0.43952 -0.42115 -0.41167 -0.36692 Beta occ. eigenvalues -- -0.34551 Beta virt. eigenvalues -- -0.02937 0.02386 0.03430 0.03667 0.04031 Beta virt. eigenvalues -- 0.05367 0.05427 0.05569 0.05639 0.06132 Beta virt. eigenvalues -- 0.07687 0.07913 0.07988 0.08557 0.09780 Beta virt. eigenvalues -- 0.10803 0.10994 0.11176 0.11741 0.11988 Beta virt. eigenvalues -- 0.12217 0.12860 0.13381 0.13549 0.14235 Beta virt. eigenvalues -- 0.14491 0.14909 0.15018 0.15192 0.15589 Beta virt. eigenvalues -- 0.15849 0.16894 0.17357 0.18228 0.18394 Beta virt. eigenvalues -- 0.18649 0.19724 0.20065 0.20624 0.21333 Beta virt. eigenvalues -- 0.21460 0.21927 0.22603 0.22831 0.23125 Beta virt. eigenvalues -- 0.23832 0.23997 0.24294 0.25124 0.25911 Beta virt. eigenvalues -- 0.26049 0.26442 0.26983 0.27559 0.27978 Beta virt. eigenvalues -- 0.28303 0.28916 0.29019 0.29392 0.29927 Beta virt. eigenvalues -- 0.30654 0.30866 0.31140 0.31702 0.32165 Beta virt. eigenvalues -- 0.33253 0.33922 0.34159 0.34464 0.35216 Beta virt. eigenvalues -- 0.35487 0.35863 0.36430 0.36724 0.37387 Beta virt. eigenvalues -- 0.37785 0.38078 0.38166 0.38934 0.39095 Beta virt. eigenvalues -- 0.39311 0.39906 0.40344 0.40736 0.41185 Beta virt. eigenvalues -- 0.41523 0.41998 0.42533 0.42924 0.43053 Beta virt. eigenvalues -- 0.43735 0.44743 0.45174 0.45565 0.45832 Beta virt. eigenvalues -- 0.46151 0.46371 0.46791 0.47214 0.47938 Beta virt. eigenvalues -- 0.48686 0.48952 0.49732 0.50015 0.50910 Beta virt. eigenvalues -- 0.51193 0.51703 0.52649 0.52884 0.53398 Beta virt. eigenvalues -- 0.53857 0.54447 0.54824 0.54956 0.55384 Beta virt. eigenvalues -- 0.56034 0.56368 0.57346 0.58001 0.58372 Beta virt. eigenvalues -- 0.58584 0.59306 0.59983 0.60350 0.60780 Beta virt. eigenvalues -- 0.61432 0.62414 0.62677 0.63062 0.63260 Beta virt. eigenvalues -- 0.63702 0.64821 0.65179 0.65885 0.66716 Beta virt. eigenvalues -- 0.67208 0.68459 0.68748 0.70157 0.70359 Beta virt. eigenvalues -- 0.71224 0.72185 0.72972 0.73584 0.73834 Beta virt. eigenvalues -- 0.74786 0.75551 0.76212 0.76517 0.77238 Beta virt. eigenvalues -- 0.77751 0.77914 0.78838 0.79673 0.80268 Beta virt. eigenvalues -- 0.80681 0.81425 0.81857 0.82584 0.82921 Beta virt. eigenvalues -- 0.83456 0.84214 0.84637 0.85221 0.85572 Beta virt. eigenvalues -- 0.86466 0.87086 0.87405 0.87899 0.88450 Beta virt. eigenvalues -- 0.88523 0.88809 0.89596 0.90212 0.91203 Beta virt. eigenvalues -- 0.91431 0.92991 0.93239 0.93615 0.93862 Beta virt. eigenvalues -- 0.94317 0.94587 0.95576 0.96263 0.96487 Beta virt. eigenvalues -- 0.97207 0.97878 0.98448 0.99077 0.99953 Beta virt. eigenvalues -- 1.00988 1.01350 1.01447 1.01960 1.02311 Beta virt. eigenvalues -- 1.03260 1.03665 1.04680 1.05036 1.06382 Beta virt. eigenvalues -- 1.06538 1.07632 1.08113 1.08322 1.09824 Beta virt. eigenvalues -- 1.09840 1.11138 1.11543 1.11872 1.12588 Beta virt. eigenvalues -- 1.13307 1.13757 1.13883 1.14977 1.15564 Beta virt. eigenvalues -- 1.17262 1.17794 1.17878 1.18560 1.20182 Beta virt. eigenvalues -- 1.20977 1.21887 1.22129 1.22412 1.23043 Beta virt. eigenvalues -- 1.23752 1.24062 1.24925 1.25290 1.26180 Beta virt. eigenvalues -- 1.26928 1.27116 1.28425 1.28495 1.29936 Beta virt. eigenvalues -- 1.30177 1.30854 1.31778 1.33069 1.34086 Beta virt. eigenvalues -- 1.34553 1.35939 1.36151 1.37643 1.38418 Beta virt. eigenvalues -- 1.38628 1.39865 1.40180 1.41256 1.41351 Beta virt. eigenvalues -- 1.42161 1.43549 1.43807 1.44932 1.45182 Beta virt. eigenvalues -- 1.46042 1.46310 1.46840 1.47706 1.49113 Beta virt. eigenvalues -- 1.49749 1.49907 1.51122 1.51406 1.53818 Beta virt. eigenvalues -- 1.53889 1.54127 1.55053 1.55751 1.56688 Beta virt. eigenvalues -- 1.57665 1.58170 1.58518 1.59016 1.59580 Beta virt. eigenvalues -- 1.59927 1.60455 1.61347 1.61886 1.62643 Beta virt. eigenvalues -- 1.63332 1.63808 1.63880 1.64585 1.65053 Beta virt. eigenvalues -- 1.65821 1.66594 1.67241 1.67792 1.68726 Beta virt. eigenvalues -- 1.69124 1.70749 1.70782 1.71677 1.72214 Beta virt. eigenvalues -- 1.73206 1.73893 1.74745 1.75390 1.75663 Beta virt. eigenvalues -- 1.76890 1.77666 1.78316 1.78973 1.79685 Beta virt. eigenvalues -- 1.80107 1.80610 1.81618 1.82408 1.82831 Beta virt. eigenvalues -- 1.84014 1.84831 1.85575 1.86289 1.87600 Beta virt. eigenvalues -- 1.87793 1.88706 1.89399 1.91012 1.91574 Beta virt. eigenvalues -- 1.92823 1.93265 1.93905 1.94909 1.96153 Beta virt. eigenvalues -- 1.96695 1.96938 1.98938 1.99370 2.00855 Beta virt. eigenvalues -- 2.01234 2.01640 2.02978 2.03537 2.03925 Beta virt. eigenvalues -- 2.04696 2.06473 2.06862 2.08199 2.08364 Beta virt. eigenvalues -- 2.09811 2.10382 2.10537 2.11978 2.12467 Beta virt. eigenvalues -- 2.12955 2.15144 2.15715 2.17279 2.17637 Beta virt. eigenvalues -- 2.17956 2.18799 2.20196 2.20572 2.21889 Beta virt. eigenvalues -- 2.22832 2.23491 2.24276 2.25285 2.25783 Beta virt. eigenvalues -- 2.27769 2.28111 2.28785 2.29275 2.31598 Beta virt. eigenvalues -- 2.32434 2.34118 2.36492 2.36644 2.38486 Beta virt. eigenvalues -- 2.39588 2.40036 2.41678 2.42424 2.44376 Beta virt. eigenvalues -- 2.45061 2.46487 2.48892 2.49899 2.50393 Beta virt. eigenvalues -- 2.53177 2.54710 2.55695 2.57576 2.59012 Beta virt. eigenvalues -- 2.60824 2.61834 2.63259 2.64452 2.68292 Beta virt. eigenvalues -- 2.69008 2.69627 2.71109 2.73593 2.77274 Beta virt. eigenvalues -- 2.78055 2.79231 2.81865 2.86424 2.87914 Beta virt. eigenvalues -- 2.89902 2.92281 2.93084 2.94463 2.95397 Beta virt. eigenvalues -- 2.96735 3.00773 3.00999 3.03955 3.04913 Beta virt. eigenvalues -- 3.07032 3.09603 3.11589 3.13063 3.15352 Beta virt. eigenvalues -- 3.19823 3.21194 3.23595 3.25998 3.27503 Beta virt. eigenvalues -- 3.29409 3.30734 3.31654 3.32425 3.33872 Beta virt. eigenvalues -- 3.35125 3.35500 3.35934 3.37393 3.39650 Beta virt. eigenvalues -- 3.42080 3.42937 3.44319 3.44660 3.45387 Beta virt. eigenvalues -- 3.47270 3.49508 3.51390 3.52483 3.52786 Beta virt. eigenvalues -- 3.54090 3.54891 3.55094 3.55654 3.57002 Beta virt. eigenvalues -- 3.58231 3.59749 3.59896 3.60927 3.61645 Beta virt. eigenvalues -- 3.63067 3.64622 3.65537 3.66183 3.67030 Beta virt. eigenvalues -- 3.69925 3.70195 3.71315 3.72079 3.73361 Beta virt. eigenvalues -- 3.74030 3.75105 3.75439 3.76466 3.77453 Beta virt. eigenvalues -- 3.79405 3.80506 3.81255 3.81533 3.82578 Beta virt. eigenvalues -- 3.83287 3.84562 3.87025 3.87873 3.88296 Beta virt. eigenvalues -- 3.89729 3.91157 3.92372 3.93000 3.94184 Beta virt. eigenvalues -- 3.95815 3.96547 3.97608 3.99241 4.00292 Beta virt. eigenvalues -- 4.01062 4.02278 4.02888 4.03339 4.05769 Beta virt. eigenvalues -- 4.06421 4.08416 4.09640 4.09930 4.11837 Beta virt. eigenvalues -- 4.12956 4.13799 4.14738 4.15888 4.18360 Beta virt. eigenvalues -- 4.18873 4.19721 4.21285 4.22352 4.23895 Beta virt. eigenvalues -- 4.25187 4.27619 4.28981 4.31462 4.33162 Beta virt. eigenvalues -- 4.33674 4.34623 4.35638 4.36422 4.37428 Beta virt. eigenvalues -- 4.39307 4.40699 4.42833 4.43374 4.44930 Beta virt. eigenvalues -- 4.45634 4.47263 4.48520 4.49202 4.52099 Beta virt. eigenvalues -- 4.53322 4.53548 4.54469 4.55592 4.58020 Beta virt. eigenvalues -- 4.58751 4.59480 4.61707 4.63998 4.64781 Beta virt. eigenvalues -- 4.66003 4.66675 4.67438 4.69588 4.70922 Beta virt. eigenvalues -- 4.72165 4.72932 4.74545 4.76622 4.77611 Beta virt. eigenvalues -- 4.78413 4.81476 4.82730 4.84142 4.84737 Beta virt. eigenvalues -- 4.86467 4.87660 4.89287 4.91638 4.92445 Beta virt. eigenvalues -- 4.94006 4.94099 4.95365 4.99737 5.00299 Beta virt. eigenvalues -- 5.02656 5.03257 5.05353 5.06590 5.07765 Beta virt. eigenvalues -- 5.08705 5.09767 5.10997 5.12536 5.13735 Beta virt. eigenvalues -- 5.14787 5.15866 5.18660 5.19331 5.20127 Beta virt. eigenvalues -- 5.22578 5.23435 5.23970 5.24471 5.25590 Beta virt. eigenvalues -- 5.27920 5.29676 5.31863 5.34603 5.35608 Beta virt. eigenvalues -- 5.35946 5.37833 5.38553 5.41007 5.41738 Beta virt. eigenvalues -- 5.43514 5.44989 5.47196 5.49245 5.50778 Beta virt. eigenvalues -- 5.53105 5.53849 5.57500 5.59850 5.62164 Beta virt. eigenvalues -- 5.63002 5.63658 5.66349 5.68582 5.73436 Beta virt. eigenvalues -- 5.77676 5.79307 5.82994 5.85112 5.86965 Beta virt. eigenvalues -- 5.87608 5.90798 5.91654 5.92474 5.93758 Beta virt. eigenvalues -- 5.96609 5.98102 5.98853 6.03336 6.04303 Beta virt. eigenvalues -- 6.07857 6.11629 6.14217 6.20349 6.24514 Beta virt. eigenvalues -- 6.25581 6.29678 6.31730 6.37129 6.47540 Beta virt. eigenvalues -- 6.48831 6.51177 6.52909 6.57439 6.59328 Beta virt. eigenvalues -- 6.59552 6.62856 6.64054 6.67078 6.68167 Beta virt. eigenvalues -- 6.71226 6.72515 6.74947 6.77120 6.80595 Beta virt. eigenvalues -- 6.81783 6.86189 6.89887 6.94514 6.97772 Beta virt. eigenvalues -- 7.02537 7.03320 7.12095 7.15237 7.16965 Beta virt. eigenvalues -- 7.20211 7.24975 7.26344 7.32710 7.39033 Beta virt. eigenvalues -- 7.44047 7.52223 7.66662 7.77445 7.88832 Beta virt. eigenvalues -- 7.94516 8.24878 8.33614 13.09862 14.44706 Beta virt. eigenvalues -- 16.63558 17.16263 17.29597 17.46075 17.99557 Beta virt. eigenvalues -- 18.35798 19.20403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.365872 0.461480 0.018571 -0.001001 -0.058039 -0.013193 2 C 0.461480 7.097472 0.494305 0.438620 -0.417041 -0.050409 3 H 0.018571 0.494305 0.359349 0.005730 -0.050632 -0.037648 4 H -0.001001 0.438620 0.005730 0.378105 -0.014953 0.003140 5 C -0.058039 -0.417041 -0.050632 -0.014953 5.616673 -0.031150 6 C -0.013193 -0.050409 -0.037648 0.003140 -0.031150 6.192028 7 H -0.010935 -0.039132 -0.004142 0.001061 -0.036770 0.401193 8 H -0.023948 -0.145085 -0.019057 -0.006583 -0.094520 0.438933 9 C 0.004085 0.021664 0.011513 -0.001957 0.047927 -0.154701 10 H -0.000491 -0.002993 0.000955 -0.000558 -0.027099 -0.013118 11 H 0.001111 0.013113 0.001342 0.000623 0.004088 -0.141773 12 C 0.001782 0.005684 0.002197 0.001784 0.005954 0.083105 13 H -0.000467 -0.001609 0.000377 0.000281 0.012778 -0.027314 14 H 0.000448 0.002077 0.000056 0.000260 -0.012465 0.016238 15 C -0.002087 -0.210424 -0.024083 -0.049051 -0.593754 0.017644 16 H -0.003112 -0.044097 -0.005459 -0.003403 -0.060899 -0.004755 17 H 0.001365 0.029816 0.002794 -0.003915 -0.036801 -0.052762 18 H -0.000395 -0.058230 -0.007629 -0.010605 -0.110119 0.018604 19 O 0.006719 -0.013790 -0.005903 -0.016141 -0.516519 0.060968 20 H 0.002667 -0.021478 -0.002683 0.006121 0.025786 0.051722 21 O -0.000024 -0.000005 0.000043 -0.000039 0.000339 -0.010519 22 O -0.000055 -0.000574 -0.000003 -0.000032 0.000777 -0.010630 7 8 9 10 11 12 1 H -0.010935 -0.023948 0.004085 -0.000491 0.001111 0.001782 2 C -0.039132 -0.145085 0.021664 -0.002993 0.013113 0.005684 3 H -0.004142 -0.019057 0.011513 0.000955 0.001342 0.002197 4 H 0.001061 -0.006583 -0.001957 -0.000558 0.000623 0.001784 5 C -0.036770 -0.094520 0.047927 -0.027099 0.004088 0.005954 6 C 0.401193 0.438933 -0.154701 -0.013118 -0.141773 0.083105 7 H 0.640669 -0.054414 -0.103903 -0.008570 -0.064091 0.003348 8 H -0.054414 0.671160 -0.188757 0.010061 -0.024372 -0.026082 9 C -0.103903 -0.188757 5.992357 0.379349 0.472929 -0.078570 10 H -0.008570 0.010061 0.379349 0.569537 -0.040885 0.023273 11 H -0.064091 -0.024372 0.472929 -0.040885 0.650584 -0.085008 12 C 0.003348 -0.026082 -0.078570 0.023273 -0.085008 5.742973 13 H 0.002319 0.000048 0.014363 -0.010858 0.001404 0.278884 14 H 0.001754 -0.013564 0.015977 0.005159 -0.018421 0.376007 15 C -0.004735 0.079283 -0.055817 0.008446 -0.005236 -0.032570 16 H 0.003047 0.010379 -0.004145 -0.001870 -0.000788 -0.001360 17 H -0.008946 0.002605 -0.009046 -0.008745 0.001402 -0.001974 18 H 0.002834 0.004357 0.004385 0.003466 -0.001122 -0.004127 19 O 0.009149 0.042138 -0.040757 0.007482 0.001237 -0.018878 20 H -0.000885 -0.002457 -0.001798 0.000221 -0.000561 0.011962 21 O 0.001568 0.000411 0.027313 -0.000903 -0.007233 -0.064424 22 O 0.001232 0.001582 0.055545 -0.017129 -0.031363 -0.075239 13 14 15 16 17 18 1 H -0.000467 0.000448 -0.002087 -0.003112 0.001365 -0.000395 2 C -0.001609 0.002077 -0.210424 -0.044097 0.029816 -0.058230 3 H 0.000377 0.000056 -0.024083 -0.005459 0.002794 -0.007629 4 H 0.000281 0.000260 -0.049051 -0.003403 -0.003915 -0.010605 5 C 0.012778 -0.012465 -0.593754 -0.060899 -0.036801 -0.110119 6 C -0.027314 0.016238 0.017644 -0.004755 -0.052762 0.018604 7 H 0.002319 0.001754 -0.004735 0.003047 -0.008946 0.002834 8 H 0.000048 -0.013564 0.079283 0.010379 0.002605 0.004357 9 C 0.014363 0.015977 -0.055817 -0.004145 -0.009046 0.004385 10 H -0.010858 0.005159 0.008446 -0.001870 -0.008745 0.003466 11 H 0.001404 -0.018421 -0.005236 -0.000788 0.001402 -0.001122 12 C 0.278884 0.376007 -0.032570 -0.001360 -0.001974 -0.004127 13 H 0.445380 -0.051845 -0.010777 0.000176 -0.002945 -0.003286 14 H -0.051845 0.412454 -0.001436 0.000314 0.000354 -0.000150 15 C -0.010777 -0.001436 6.848813 0.431499 0.342635 0.570455 16 H 0.000176 0.000314 0.431499 0.351127 -0.004182 0.014706 17 H -0.002945 0.000354 0.342635 -0.004182 0.418744 -0.033375 18 H -0.003286 -0.000150 0.570455 0.014706 -0.033375 0.456743 19 O 0.026370 -0.005865 0.075001 0.000767 0.050924 -0.018238 20 H -0.001525 0.001905 -0.017553 0.000852 -0.009007 0.005096 21 O 0.057693 -0.065120 0.003023 -0.000522 -0.003262 0.000297 22 O -0.006133 0.027067 -0.000761 0.000117 0.000324 -0.000055 19 20 21 22 1 H 0.006719 0.002667 -0.000024 -0.000055 2 C -0.013790 -0.021478 -0.000005 -0.000574 3 H -0.005903 -0.002683 0.000043 -0.000003 4 H -0.016141 0.006121 -0.000039 -0.000032 5 C -0.516519 0.025786 0.000339 0.000777 6 C 0.060968 0.051722 -0.010519 -0.010630 7 H 0.009149 -0.000885 0.001568 0.001232 8 H 0.042138 -0.002457 0.000411 0.001582 9 C -0.040757 -0.001798 0.027313 0.055545 10 H 0.007482 0.000221 -0.000903 -0.017129 11 H 0.001237 -0.000561 -0.007233 -0.031363 12 C -0.018878 0.011962 -0.064424 -0.075239 13 H 0.026370 -0.001525 0.057693 -0.006133 14 H -0.005865 0.001905 -0.065120 0.027067 15 C 0.075001 -0.017553 0.003023 -0.000761 16 H 0.000767 0.000852 -0.000522 0.000117 17 H 0.050924 -0.009007 -0.003262 0.000324 18 H -0.018238 0.005096 0.000297 -0.000055 19 O 9.103567 0.077054 0.002459 -0.001273 20 H 0.077054 0.773429 -0.000126 0.000146 21 O 0.002459 -0.000126 8.526163 -0.222775 22 O -0.001273 0.000146 -0.222775 8.619962 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000192 -0.000515 -0.000734 0.000501 0.000316 -0.000476 2 C -0.000515 -0.001428 -0.001732 0.001277 -0.000470 0.004719 3 H -0.000734 -0.001732 0.000540 -0.000202 0.002076 0.001327 4 H 0.000501 0.001277 -0.000202 0.000439 -0.002384 0.000560 5 C 0.000316 -0.000470 0.002076 -0.002384 0.014958 -0.004839 6 C -0.000476 0.004719 0.001327 0.000560 -0.004839 -0.007848 7 H -0.000406 -0.000192 0.000833 -0.000225 -0.000491 0.010177 8 H 0.001349 0.002711 -0.000191 0.000158 -0.003095 -0.022168 9 C -0.000171 -0.003553 -0.002611 0.000340 0.002129 0.027041 10 H -0.000042 -0.000579 -0.000183 -0.000020 -0.008058 -0.015803 11 H -0.000036 -0.000359 -0.000094 0.000013 0.001683 0.006987 12 C -0.000052 -0.000279 0.000148 -0.000024 0.000196 0.011585 13 H 0.000015 0.000451 0.000121 -0.000027 -0.001154 -0.005498 14 H -0.000047 -0.000343 -0.000012 -0.000004 0.000737 -0.000442 15 C -0.000232 0.000190 0.000808 -0.000334 -0.001507 -0.002141 16 H -0.000022 0.000280 0.000366 -0.000039 0.001393 -0.001952 17 H -0.000016 0.000195 0.000120 -0.000039 0.001318 -0.001114 18 H -0.000140 -0.001379 -0.000096 -0.000304 -0.001641 0.000800 19 O 0.000573 0.001550 -0.000275 0.000312 -0.001901 -0.002637 20 H -0.000177 -0.000393 -0.000035 -0.000051 0.000901 0.000074 21 O -0.000002 -0.000110 -0.000003 0.000004 -0.001160 0.000561 22 O 0.000016 0.000114 -0.000022 0.000006 0.000307 0.004089 7 8 9 10 11 12 1 H -0.000406 0.001349 -0.000171 -0.000042 -0.000036 -0.000052 2 C -0.000192 0.002711 -0.003553 -0.000579 -0.000359 -0.000279 3 H 0.000833 -0.000191 -0.002611 -0.000183 -0.000094 0.000148 4 H -0.000225 0.000158 0.000340 -0.000020 0.000013 -0.000024 5 C -0.000491 -0.003095 0.002129 -0.008058 0.001683 0.000196 6 C 0.010177 -0.022168 0.027041 -0.015803 0.006987 0.011585 7 H 0.005006 -0.004201 -0.007664 -0.003306 -0.001054 0.000252 8 H -0.004201 0.003558 0.016511 0.006735 0.002045 0.002664 9 C -0.007664 0.016511 0.024126 -0.033515 -0.004367 -0.011050 10 H -0.003306 0.006735 -0.033515 0.073671 -0.010555 -0.003462 11 H -0.001054 0.002045 -0.004367 -0.010555 -0.001090 0.002225 12 C 0.000252 0.002664 -0.011050 -0.003462 0.002225 -0.021787 13 H -0.000248 -0.000576 0.003047 0.002032 0.001524 0.004948 14 H 0.001016 -0.001665 0.004428 -0.005342 -0.000272 0.000942 15 C 0.001647 -0.002815 0.002193 -0.001792 -0.000075 -0.000016 16 H 0.000573 -0.000719 0.001770 -0.000197 0.000104 -0.000192 17 H 0.000447 -0.000415 0.002251 -0.001870 0.000040 0.000038 18 H 0.000483 -0.000133 -0.002428 -0.001267 -0.000079 -0.000009 19 O -0.001057 0.000748 0.003662 0.000827 0.000458 0.001040 20 H 0.000057 -0.000041 -0.000534 -0.000009 -0.000024 -0.000557 21 O -0.000298 0.000210 -0.014243 0.024845 -0.007183 -0.015718 22 O 0.000261 -0.000116 -0.004126 -0.013812 0.010306 0.015023 13 14 15 16 17 18 1 H 0.000015 -0.000047 -0.000232 -0.000022 -0.000016 -0.000140 2 C 0.000451 -0.000343 0.000190 0.000280 0.000195 -0.001379 3 H 0.000121 -0.000012 0.000808 0.000366 0.000120 -0.000096 4 H -0.000027 -0.000004 -0.000334 -0.000039 -0.000039 -0.000304 5 C -0.001154 0.000737 -0.001507 0.001393 0.001318 -0.001641 6 C -0.005498 -0.000442 -0.002141 -0.001952 -0.001114 0.000800 7 H -0.000248 0.001016 0.001647 0.000573 0.000447 0.000483 8 H -0.000576 -0.001665 -0.002815 -0.000719 -0.000415 -0.000133 9 C 0.003047 0.004428 0.002193 0.001770 0.002251 -0.002428 10 H 0.002032 -0.005342 -0.001792 -0.000197 -0.001870 -0.001267 11 H 0.001524 -0.000272 -0.000075 0.000104 0.000040 -0.000079 12 C 0.004948 0.000942 -0.000016 -0.000192 0.000038 -0.000009 13 H 0.000883 0.000814 -0.000719 -0.000161 -0.000498 -0.000033 14 H 0.000814 0.001330 0.000161 0.000061 -0.000041 0.000091 15 C -0.000719 0.000161 0.004018 -0.000754 -0.000401 0.003290 16 H -0.000161 0.000061 -0.000754 -0.000183 -0.000832 0.000691 17 H -0.000498 -0.000041 -0.000401 -0.000832 -0.000125 0.001053 18 H -0.000033 0.000091 0.003290 0.000691 0.001053 0.001580 19 O -0.000400 -0.000038 -0.002080 -0.000284 -0.000191 -0.000623 20 H -0.000060 -0.000106 0.000512 0.000019 0.000020 0.000111 21 O -0.001182 0.001981 0.000518 0.000002 -0.000036 -0.000009 22 O 0.001057 -0.006807 -0.000028 0.000084 0.000068 -0.000003 19 20 21 22 1 H 0.000573 -0.000177 -0.000002 0.000016 2 C 0.001550 -0.000393 -0.000110 0.000114 3 H -0.000275 -0.000035 -0.000003 -0.000022 4 H 0.000312 -0.000051 0.000004 0.000006 5 C -0.001901 0.000901 -0.001160 0.000307 6 C -0.002637 0.000074 0.000561 0.004089 7 H -0.001057 0.000057 -0.000298 0.000261 8 H 0.000748 -0.000041 0.000210 -0.000116 9 C 0.003662 -0.000534 -0.014243 -0.004126 10 H 0.000827 -0.000009 0.024845 -0.013812 11 H 0.000458 -0.000024 -0.007183 0.010306 12 C 0.001040 -0.000557 -0.015718 0.015023 13 H -0.000400 -0.000060 -0.001182 0.001057 14 H -0.000038 -0.000106 0.001981 -0.006807 15 C -0.002080 0.000512 0.000518 -0.000028 16 H -0.000284 0.000019 0.000002 0.000084 17 H -0.000191 0.000020 -0.000036 0.000068 18 H -0.000623 0.000111 -0.000009 -0.000003 19 O 0.001390 -0.000442 -0.000058 0.000010 20 H -0.000442 0.000419 0.000039 0.000009 21 O -0.000058 0.000039 0.450733 -0.149862 22 O 0.000010 0.000009 -0.149862 0.850632 Mulliken charges and spin densities: 1 2 1 H 0.249649 -0.000105 2 C -1.559365 0.000155 3 H 0.260006 0.000150 4 H 0.272512 -0.000044 5 C 2.346437 -0.000686 6 C -0.735600 0.003001 7 H 0.268353 0.001611 8 H 0.337884 0.000555 9 C -0.407956 0.003235 10 H 0.125271 0.008301 11 H 0.273020 0.000196 12 C -0.148722 -0.014085 13 H 0.276687 0.004337 14 H 0.308796 -0.003555 15 C -1.368514 0.000445 16 H 0.321607 0.000010 17 H 0.323997 -0.000026 18 H 0.166387 -0.000045 19 O -0.826472 0.000583 20 H 0.101110 -0.000269 21 O -0.244358 0.289030 22 O -0.340729 0.707206 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.777198 0.000157 5 C 2.346437 -0.000686 6 C -0.129362 0.005167 9 C -0.009666 0.011732 12 C 0.436762 -0.013303 15 C -0.556523 0.000384 19 O -0.725362 0.000313 21 O -0.244358 0.289030 22 O -0.340729 0.707206 Electronic spatial extent (au): = 1728.2754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8533 Y= 1.1348 Z= -0.5668 Tot= 4.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7923 YY= -57.8497 ZZ= -51.8493 XY= -2.5557 XZ= -0.2006 YZ= 0.1072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2952 YY= 1.6474 ZZ= 7.6478 XY= -2.5557 XZ= -0.2006 YZ= 0.1072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.8131 YYY= -0.9703 ZZZ= -13.5166 XYY= 8.1124 XXY= -2.5962 XXZ= -3.3549 XZZ= 2.3975 YZZ= -2.5730 YYZ= 1.7688 XYZ= 1.9246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1871.5520 YYYY= -273.7111 ZZZZ= -230.8721 XXXY= -1.0620 XXXZ= -2.4843 YYYX= -1.0881 YYYZ= 3.0966 ZZZX= 15.6798 ZZZY= 10.5509 XXYY= -324.7536 XXZZ= -309.7595 YYZZ= -85.7227 XXYZ= 7.2525 YYXZ= -3.2424 ZZXY= 0.7578 N-N= 4.856367426621D+02 E-N=-2.051192409053D+03 KE= 4.590199246399D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00001 0.00000 0.00000 2 C(13) -0.00008 -0.08900 -0.03176 -0.02969 3 H(1) 0.00001 0.02910 0.01038 0.00971 4 H(1) 0.00000 -0.02193 -0.00782 -0.00731 5 C(13) 0.00025 0.27965 0.09979 0.09328 6 C(13) -0.00048 -0.54338 -0.19389 -0.18125 7 H(1) 0.00034 1.52488 0.54411 0.50864 8 H(1) 0.00000 -0.01497 -0.00534 -0.00499 9 C(13) 0.00565 6.35607 2.26800 2.12016 10 H(1) -0.00019 -0.85962 -0.30673 -0.28674 11 H(1) -0.00023 -1.04959 -0.37452 -0.35010 12 C(13) -0.01027 -11.54495 -4.11953 -3.85098 13 H(1) 0.00037 1.67246 0.59677 0.55787 14 H(1) 0.00292 13.03952 4.65282 4.34951 15 C(13) -0.00001 -0.01641 -0.00586 -0.00547 16 H(1) 0.00000 -0.00294 -0.00105 -0.00098 17 H(1) 0.00000 -0.00598 -0.00213 -0.00199 18 H(1) 0.00000 -0.00041 -0.00015 -0.00014 19 O(17) -0.00004 0.02637 0.00941 0.00880 20 H(1) 0.00000 -0.00066 -0.00023 -0.00022 21 O(17) 0.04123 -24.99241 -8.91791 -8.33657 22 O(17) 0.03833 -23.23476 -8.29074 -7.75028 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000929 -0.000489 -0.000440 2 Atom 0.001038 -0.000496 -0.000542 3 Atom 0.000873 -0.000410 -0.000464 4 Atom 0.000787 -0.000396 -0.000391 5 Atom 0.002417 -0.001137 -0.001280 6 Atom 0.003552 -0.001040 -0.002512 7 Atom 0.001964 -0.000732 -0.001232 8 Atom 0.002594 -0.001259 -0.001335 9 Atom 0.000082 0.012501 -0.012583 10 Atom 0.004373 -0.004788 0.000414 11 Atom 0.008195 0.000043 -0.008238 12 Atom 0.015966 -0.005618 -0.010348 13 Atom 0.010776 -0.004343 -0.006433 14 Atom 0.008960 -0.008273 -0.000687 15 Atom 0.001598 -0.000859 -0.000739 16 Atom 0.001173 -0.000731 -0.000442 17 Atom 0.001937 -0.001050 -0.000887 18 Atom 0.000987 -0.000482 -0.000505 19 Atom 0.001781 -0.000688 -0.001093 20 Atom 0.001571 -0.000955 -0.000616 21 Atom -0.637297 -0.276979 0.914276 22 Atom -1.244065 -0.430007 1.674072 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000231 0.000354 -0.000049 2 Atom -0.000120 0.000117 0.000012 3 Atom -0.000252 -0.000034 0.000010 4 Atom 0.000037 0.000096 0.000005 5 Atom 0.000221 -0.000001 -0.000060 6 Atom -0.002378 0.000375 -0.000469 7 Atom -0.001503 -0.000369 0.000278 8 Atom -0.001681 0.001227 -0.000477 9 Atom -0.013217 -0.005996 0.011682 10 Atom -0.001855 -0.006182 0.001084 11 Atom -0.008516 -0.003951 0.002052 12 Atom -0.000023 0.005800 0.000224 13 Atom 0.008967 0.002892 0.001829 14 Atom 0.000976 0.013280 -0.000469 15 Atom 0.000351 -0.000676 -0.000106 16 Atom -0.000014 -0.000775 -0.000002 17 Atom 0.000938 -0.001291 -0.000382 18 Atom 0.000367 -0.000347 -0.000082 19 Atom 0.001433 0.000653 0.000146 20 Atom 0.000437 0.001011 0.000182 21 Atom -0.296705 -0.461196 1.001712 22 Atom -0.557457 -0.919613 1.857663 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.284 -0.101 -0.095 -0.2734 -0.6663 0.6938 1 H(1) Bbb -0.0005 -0.277 -0.099 -0.092 -0.0504 0.7302 0.6814 Bcc 0.0011 0.561 0.200 0.187 0.9606 -0.1513 0.2332 Baa -0.0006 -0.075 -0.027 -0.025 -0.0950 -0.3633 0.9268 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0445 0.9286 0.3685 Bcc 0.0011 0.142 0.051 0.047 0.9945 -0.0762 0.0721 Baa -0.0005 -0.249 -0.089 -0.083 -0.0454 -0.3660 0.9295 3 H(1) Bbb -0.0005 -0.243 -0.087 -0.081 0.1821 0.9118 0.3680 Bcc 0.0009 0.492 0.176 0.164 0.9822 -0.1860 -0.0253 Baa -0.0004 -0.213 -0.076 -0.071 -0.0538 -0.5023 0.8630 4 H(1) Bbb -0.0004 -0.212 -0.075 -0.071 -0.0674 0.8641 0.4987 Bcc 0.0008 0.425 0.152 0.142 0.9963 0.0313 0.0803 Baa -0.0013 -0.175 -0.062 -0.058 -0.0212 0.3627 0.9317 5 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 -0.0581 0.9299 -0.3633 Bcc 0.0024 0.326 0.116 0.109 0.9981 0.0618 -0.0014 Baa -0.0027 -0.360 -0.128 -0.120 0.0995 0.4043 0.9092 6 C(13) Bbb -0.0019 -0.258 -0.092 -0.086 0.3870 0.8261 -0.4097 Bcc 0.0046 0.617 0.220 0.206 0.9167 -0.3926 0.0742 Baa -0.0015 -0.780 -0.278 -0.260 0.3035 0.8137 -0.4958 7 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 0.2949 0.4145 0.8609 Bcc 0.0027 1.433 0.511 0.478 0.9060 -0.4075 -0.1142 Baa -0.0019 -1.008 -0.360 -0.336 0.3324 0.9403 0.0736 8 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 -0.2684 0.0195 0.9631 Bcc 0.0036 1.908 0.681 0.637 0.9041 -0.3399 0.2589 Baa -0.0172 -2.312 -0.825 -0.771 0.0658 -0.3394 0.9383 9 C(13) Bbb -0.0082 -1.097 -0.391 -0.366 0.8652 0.4878 0.1157 Bcc 0.0254 3.409 1.216 1.137 -0.4970 0.8043 0.3258 Baa -0.0052 -2.752 -0.982 -0.918 0.2365 0.9688 0.0739 10 H(1) Bbb -0.0041 -2.163 -0.772 -0.721 0.5515 -0.1964 0.8107 Bcc 0.0092 4.915 1.754 1.639 0.7999 -0.1510 -0.5808 Baa -0.0091 -4.877 -1.740 -1.627 0.2120 -0.0217 0.9770 11 H(1) Bbb -0.0053 -2.821 -1.007 -0.941 0.5123 0.8539 -0.0922 Bcc 0.0144 7.699 2.747 2.568 0.8322 -0.5200 -0.1922 Baa -0.0116 -1.554 -0.554 -0.518 -0.2059 -0.0376 0.9778 12 C(13) Bbb -0.0056 -0.753 -0.269 -0.251 -0.0087 0.9993 0.0366 Bcc 0.0172 2.306 0.823 0.769 0.9785 0.0010 0.2061 Baa -0.0086 -4.602 -1.642 -1.535 -0.3754 0.8927 -0.2494 13 H(1) Bbb -0.0068 -3.652 -1.303 -1.218 -0.2413 0.1657 0.9562 Bcc 0.0155 8.255 2.945 2.753 0.8949 0.4191 0.1531 Baa -0.0104 -5.555 -1.982 -1.853 -0.5307 0.4053 0.7443 14 H(1) Bbb -0.0079 -4.196 -1.497 -1.400 0.2175 0.9139 -0.3427 Bcc 0.0183 9.751 3.479 3.253 0.8192 0.0200 0.5732 Baa -0.0009 -0.125 -0.044 -0.042 0.1554 0.5113 0.8452 15 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 -0.2458 0.8487 -0.4682 Bcc 0.0018 0.245 0.088 0.082 0.9568 0.1350 -0.2576 Baa -0.0008 -0.403 -0.144 -0.135 0.3586 0.2895 0.8875 16 H(1) Bbb -0.0007 -0.389 -0.139 -0.130 -0.1030 0.9572 -0.2706 Bcc 0.0015 0.792 0.283 0.264 0.9278 -0.0056 -0.3731 Baa -0.0014 -0.743 -0.265 -0.248 0.3000 0.2142 0.9296 17 H(1) Bbb -0.0013 -0.704 -0.251 -0.235 -0.3168 0.9415 -0.1147 Bcc 0.0027 1.446 0.516 0.482 0.8998 0.2601 -0.3504 Baa -0.0006 -0.310 -0.111 -0.104 0.2085 0.0321 0.9775 18 H(1) Bbb -0.0006 -0.303 -0.108 -0.101 -0.2262 0.9739 0.0162 Bcc 0.0012 0.614 0.219 0.205 0.9515 0.2245 -0.2103 Baa -0.0014 0.104 0.037 0.035 -0.4338 0.7348 0.5214 19 O(17) Bbb -0.0011 0.081 0.029 0.027 0.0808 -0.5447 0.8348 Bcc 0.0026 -0.185 -0.066 -0.062 0.8974 0.4043 0.1769 Baa -0.0010 -0.552 -0.197 -0.184 0.0163 0.9017 -0.4320 20 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 -0.3925 0.4031 0.8267 Bcc 0.0020 1.089 0.389 0.363 0.9196 0.1561 0.3605 Baa -0.8566 61.980 22.116 20.674 0.3106 0.8597 -0.4054 21 O(17) Bbb -0.7605 55.032 19.637 18.357 0.9208 -0.1662 0.3530 Bcc 1.6171 -117.012 -41.753 -39.031 -0.2361 0.4829 0.8432 Baa -1.5317 110.836 39.549 36.971 0.7034 0.6837 -0.1944 22 O(17) Bbb -1.4958 108.236 38.621 36.104 0.6675 -0.5416 0.5110 Bcc 3.0276 -219.072 -78.170 -73.075 -0.2441 0.4892 0.8373 --------------------------------------------------------------------------------- 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 0.000286386 0.001490217 -0.002813747 2 6 0.001410612 0.000255319 -0.000630585 3 1 0.001514796 0.002387859 0.001544864 4 1 0.002596608 -0.001826525 -0.000323459 5 6 0.001782532 0.003615968 0.003123651 6 6 0.000057922 0.001113744 -0.000372882 7 1 0.000835348 0.002797739 0.001554919 8 1 -0.000364441 0.001620314 -0.002793939 9 6 -0.000904335 0.000792607 0.001020817 10 1 -0.000151182 -0.000731646 0.003097853 11 1 -0.002008549 0.002606616 0.000237897 12 6 0.005358461 -0.001128074 -0.002725748 13 1 0.000767303 -0.002792450 -0.000092495 14 1 -0.000870842 0.000470695 -0.002749717 15 6 0.000198257 -0.001127464 0.001543632 16 1 0.000803476 0.001677586 0.002501684 17 1 -0.001839736 -0.001628759 0.001306008 18 1 0.002184284 -0.002199416 0.000291039 19 8 -0.003176808 -0.008570158 0.002529107 20 1 0.000878981 0.001660996 -0.008637472 21 8 0.004487142 -0.015663043 0.007222284 22 8 -0.013846214 0.015177875 -0.004833709 ------------------------------------------------------------------- Cartesian Forces: Max 0.015663043 RMS 0.004123137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021050865 RMS 0.003162624 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 0.00251 0.00290 0.00358 0.00430 Eigenvalues --- 0.00824 0.01065 0.02972 0.03321 0.04286 Eigenvalues --- 0.04637 0.04795 0.05051 0.05295 0.05470 Eigenvalues --- 0.05514 0.05543 0.05653 0.05911 0.06508 Eigenvalues --- 0.08646 0.09133 0.11644 0.12441 0.12775 Eigenvalues --- 0.13723 0.15920 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16648 Eigenvalues --- 0.21960 0.21993 0.22028 0.25000 0.27847 Eigenvalues --- 0.28612 0.28875 0.29345 0.29849 0.33679 Eigenvalues --- 0.33945 0.33959 0.34127 0.34142 0.34231 Eigenvalues --- 0.34252 0.34318 0.34376 0.34377 0.34454 Eigenvalues --- 0.34813 0.36276 0.38592 0.53985 0.60898 RFO step: Lambda=-2.90576377D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05288385 RMS(Int)= 0.00050638 Iteration 2 RMS(Cart)= 0.00084410 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07424 -0.00313 0.00000 -0.00915 -0.00915 2.06508 R2 2.06942 -0.00314 0.00000 -0.00911 -0.00911 2.06031 R3 2.06796 -0.00314 0.00000 -0.00908 -0.00908 2.05888 R4 2.90264 -0.00662 0.00000 -0.02270 -0.02270 2.87994 R5 2.92474 -0.00773 0.00000 -0.02748 -0.02748 2.89726 R6 2.89289 -0.00661 0.00000 -0.02232 -0.02232 2.87057 R7 2.73513 -0.00950 0.00000 -0.02443 -0.02443 2.71070 R8 2.07400 -0.00328 0.00000 -0.00958 -0.00958 2.06442 R9 2.07876 -0.00320 0.00000 -0.00942 -0.00942 2.06934 R10 2.90819 -0.00721 0.00000 -0.02493 -0.02493 2.88326 R11 2.07092 -0.00316 0.00000 -0.00917 -0.00917 2.06175 R12 2.07117 -0.00329 0.00000 -0.00955 -0.00955 2.06162 R13 2.88265 -0.00639 0.00000 -0.02121 -0.02121 2.86145 R14 2.05979 -0.00284 0.00000 -0.00810 -0.00810 2.05169 R15 2.06698 -0.00283 0.00000 -0.00817 -0.00817 2.05881 R16 2.76952 -0.00959 0.00000 -0.02623 -0.02623 2.74329 R17 2.06907 -0.00306 0.00000 -0.00886 -0.00886 2.06021 R18 2.06570 -0.00268 0.00000 -0.00772 -0.00772 2.05798 R19 2.06701 -0.00308 0.00000 -0.00889 -0.00889 2.05812 R20 1.82745 -0.00877 0.00000 -0.01616 -0.01616 1.81129 R21 2.50236 -0.02105 0.00000 -0.03440 -0.03440 2.46796 A1 1.87652 0.00071 0.00000 0.00434 0.00433 1.88085 A2 1.89159 0.00060 0.00000 0.00378 0.00378 1.89537 A3 1.93674 -0.00063 0.00000 -0.00380 -0.00381 1.93293 A4 1.89191 0.00064 0.00000 0.00383 0.00383 1.89574 A5 1.94247 -0.00074 0.00000 -0.00460 -0.00461 1.93786 A6 1.92291 -0.00049 0.00000 -0.00300 -0.00301 1.91990 A7 1.91270 -0.00011 0.00000 -0.00273 -0.00273 1.90997 A8 1.92755 0.00049 0.00000 0.00236 0.00233 1.92988 A9 1.90554 -0.00010 0.00000 0.00236 0.00235 1.90789 A10 1.96355 -0.00073 0.00000 -0.00698 -0.00698 1.95657 A11 1.91982 0.00025 0.00000 0.00174 0.00175 1.92158 A12 1.83276 0.00023 0.00000 0.00379 0.00378 1.83654 A13 1.88479 0.00084 0.00000 0.00275 0.00274 1.88753 A14 1.88338 0.00038 0.00000 -0.00127 -0.00127 1.88211 A15 2.05452 -0.00266 0.00000 -0.01392 -0.01393 2.04059 A16 1.84723 -0.00015 0.00000 0.00655 0.00652 1.85375 A17 1.87991 0.00066 0.00000 0.00239 0.00237 1.88228 A18 1.90345 0.00114 0.00000 0.00557 0.00553 1.90898 A19 1.93045 0.00055 0.00000 -0.00016 -0.00019 1.93026 A20 1.88731 0.00036 0.00000 0.00200 0.00202 1.88933 A21 2.00087 -0.00193 0.00000 -0.01022 -0.01024 1.99064 A22 1.86182 -0.00011 0.00000 0.00495 0.00494 1.86676 A23 1.90543 0.00042 0.00000 -0.00108 -0.00112 1.90432 A24 1.87191 0.00082 0.00000 0.00583 0.00584 1.87775 A25 1.97642 -0.00026 0.00000 -0.00311 -0.00311 1.97332 A26 1.95852 -0.00040 0.00000 -0.00407 -0.00407 1.95444 A27 1.92302 -0.00067 0.00000 -0.00267 -0.00267 1.92035 A28 1.91603 0.00022 0.00000 0.00135 0.00132 1.91735 A29 1.81468 0.00056 0.00000 0.00433 0.00432 1.81900 A30 1.86673 0.00068 0.00000 0.00528 0.00528 1.87201 A31 1.93360 -0.00059 0.00000 -0.00398 -0.00399 1.92961 A32 1.94101 -0.00086 0.00000 -0.00563 -0.00564 1.93537 A33 1.91838 -0.00027 0.00000 -0.00093 -0.00093 1.91745 A34 1.89349 0.00061 0.00000 0.00243 0.00241 1.89591 A35 1.89547 0.00051 0.00000 0.00381 0.00381 1.89928 A36 1.88046 0.00066 0.00000 0.00479 0.00479 1.88525 A37 1.89930 -0.00195 0.00000 -0.01195 -0.01195 1.88735 A38 1.95200 -0.00377 0.00000 -0.01491 -0.01491 1.93709 D1 0.98102 0.00025 0.00000 0.00020 0.00020 0.98122 D2 -3.12950 -0.00041 0.00000 -0.00894 -0.00895 -3.13845 D3 -1.12277 0.00007 0.00000 -0.00172 -0.00172 -1.12449 D4 -1.10797 0.00026 0.00000 0.00031 0.00032 -1.10766 D5 1.06469 -0.00040 0.00000 -0.00883 -0.00883 1.05586 D6 3.07142 0.00008 0.00000 -0.00161 -0.00161 3.06981 D7 3.07605 0.00027 0.00000 0.00050 0.00051 3.07656 D8 -1.03447 -0.00039 0.00000 -0.00864 -0.00864 -1.04311 D9 0.97226 0.00009 0.00000 -0.00142 -0.00142 0.97084 D10 0.94505 0.00007 0.00000 -0.03880 -0.03879 0.90626 D11 -1.04438 -0.00037 0.00000 -0.04715 -0.04713 -1.09151 D12 3.07671 -0.00026 0.00000 -0.04328 -0.04328 3.03343 D13 -1.20652 0.00003 0.00000 -0.03498 -0.03499 -1.24151 D14 3.08723 -0.00041 0.00000 -0.04333 -0.04332 3.04391 D15 0.92513 -0.00030 0.00000 -0.03946 -0.03947 0.88566 D16 3.04014 0.00003 0.00000 -0.03652 -0.03652 3.00362 D17 1.05071 -0.00041 0.00000 -0.04487 -0.04486 1.00585 D18 -1.11139 -0.00030 0.00000 -0.04100 -0.04101 -1.15240 D19 -1.15319 0.00004 0.00000 -0.00420 -0.00419 -1.15738 D20 3.02264 0.00024 0.00000 -0.00080 -0.00080 3.02184 D21 0.94172 0.00013 0.00000 -0.00260 -0.00260 0.93912 D22 0.99007 -0.00026 0.00000 -0.01096 -0.01096 0.97912 D23 -1.11729 -0.00006 0.00000 -0.00756 -0.00756 -1.12485 D24 3.08498 -0.00017 0.00000 -0.00937 -0.00937 3.07561 D25 3.07792 -0.00021 0.00000 -0.01027 -0.01027 3.06765 D26 0.97056 -0.00001 0.00000 -0.00687 -0.00688 0.96368 D27 -1.11036 -0.00011 0.00000 -0.00867 -0.00868 -1.11903 D28 0.82183 -0.00004 0.00000 0.01153 0.01153 0.83336 D29 -1.27759 0.00000 0.00000 0.01234 0.01234 -1.26525 D30 2.88882 0.00060 0.00000 0.01749 0.01749 2.90631 D31 -1.03165 0.00002 0.00000 -0.02640 -0.02641 -1.05806 D32 -3.06443 -0.00037 0.00000 -0.03343 -0.03344 -3.09787 D33 1.13174 -0.00044 0.00000 -0.03576 -0.03577 1.09597 D34 1.10250 -0.00021 0.00000 -0.03065 -0.03066 1.07184 D35 -0.93028 -0.00060 0.00000 -0.03768 -0.03769 -0.96797 D36 -3.01730 -0.00067 0.00000 -0.04001 -0.04001 -3.05731 D37 3.09954 0.00054 0.00000 -0.01889 -0.01888 3.08066 D38 1.06676 0.00015 0.00000 -0.02592 -0.02591 1.04085 D39 -1.02025 0.00008 0.00000 -0.02825 -0.02823 -1.04849 D40 -1.22796 0.00009 0.00000 -0.00672 -0.00674 -1.23470 D41 0.95325 -0.00015 0.00000 -0.01068 -0.01069 0.94256 D42 3.03124 0.00000 0.00000 -0.00846 -0.00848 3.02277 D43 0.94868 -0.00027 0.00000 -0.01537 -0.01536 0.93332 D44 3.12990 -0.00050 0.00000 -0.01933 -0.01932 3.11058 D45 -1.07530 -0.00036 0.00000 -0.01711 -0.01710 -1.09240 D46 2.95964 0.00026 0.00000 -0.00701 -0.00701 2.95264 D47 -1.14233 0.00002 0.00000 -0.01097 -0.01096 -1.15330 D48 0.93566 0.00017 0.00000 -0.00875 -0.00875 0.92691 D49 -1.29881 0.00019 0.00000 0.01345 0.01345 -1.28536 D50 2.86123 0.00053 0.00000 0.01599 0.01600 2.87723 D51 0.83434 -0.00027 0.00000 0.01022 0.01020 0.84454 Item Value Threshold Converged? Maximum Force 0.021051 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.165217 0.001800 NO RMS Displacement 0.052883 0.001200 NO Predicted change in Energy=-1.503897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.892844 -1.075700 1.451430 2 6 0 -2.986614 -0.597599 0.473255 3 1 0 -3.319867 -1.355024 -0.236632 4 1 0 -3.748775 0.178309 0.537396 5 6 0 -1.658229 0.011055 0.040231 6 6 0 -0.574732 -1.073664 0.044141 7 1 0 -0.939698 -1.921257 -0.540510 8 1 0 -0.465970 -1.435418 1.071968 9 6 0 0.795148 -0.683559 -0.502827 10 1 0 0.718526 -0.378014 -1.547394 11 1 0 1.437607 -1.564858 -0.475392 12 6 0 1.485338 0.410462 0.284316 13 1 0 1.017550 1.382515 0.161631 14 1 0 1.559036 0.166296 1.343518 15 6 0 -1.794151 0.678270 -1.317646 16 1 0 -1.992136 -0.064262 -2.090965 17 1 0 -0.884616 1.217669 -1.578030 18 1 0 -2.615752 1.392938 -1.298185 19 8 0 -1.302619 1.066225 0.944542 20 1 0 -1.411920 0.741497 1.839706 21 8 0 2.837364 0.600521 -0.208936 22 8 0 3.613468 -0.381677 0.163295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092794 0.000000 3 H 1.763497 1.090269 0.000000 4 H 1.772177 1.089512 1.770364 0.000000 5 C 2.167208 1.524000 2.168839 2.155348 0.000000 6 C 2.711847 2.495587 2.773763 3.447504 1.533166 7 H 2.915059 2.640010 2.465393 3.668919 2.141816 8 H 2.482561 2.722875 3.140641 3.696849 2.139684 9 C 4.192158 3.906642 4.177927 4.740477 2.607003 10 H 4.745704 4.226027 4.356750 4.961111 2.884596 11 H 4.764948 4.627014 4.768081 5.564434 3.511919 12 C 4.768575 4.588054 5.145709 5.245367 3.178226 13 H 4.795580 4.477868 5.144504 4.930433 3.009225 14 H 4.623141 4.690824 5.349297 5.368690 3.474687 15 C 3.457068 2.501427 2.762369 2.740747 1.519039 16 H 3.792472 2.801546 2.620589 3.170631 2.158510 17 H 4.297691 3.452733 3.787947 3.709272 2.161750 18 H 3.705582 2.690312 3.028856 2.475565 2.148909 19 O 2.715436 2.413765 3.365547 2.633978 1.434440 20 H 2.376152 2.477908 3.513806 2.733877 1.957632 21 O 6.196920 5.984948 6.460373 6.641724 4.540916 22 O 6.668812 6.610884 7.012737 7.392980 5.287738 6 7 8 9 10 6 C 0.000000 7 H 1.092442 0.000000 8 H 1.095045 1.749441 0.000000 9 C 1.525755 2.131434 2.153066 0.000000 10 H 2.165509 2.478936 3.063036 1.091031 0.000000 11 H 2.135578 2.404754 2.456559 1.090960 1.753529 12 C 2.550333 3.463820 2.799155 1.514212 2.136552 13 H 2.929502 3.903682 3.312143 2.181658 2.471769 14 H 2.789058 3.761796 2.596127 2.171352 3.059428 15 C 2.531939 2.844568 3.455719 3.036936 2.735336 16 H 2.754379 2.638175 3.770066 3.267211 2.782373 17 H 2.824477 3.306409 3.773145 2.755420 2.262125 18 H 3.471560 3.790398 4.270690 4.071692 3.783621 19 O 2.433037 3.355911 2.640916 3.091480 3.518607 20 H 2.686959 3.602593 2.494635 3.519857 4.155063 21 O 3.809113 4.553626 4.086292 2.430201 2.690441 22 O 4.246653 4.857671 4.310205 2.911662 3.362612 11 12 13 14 15 11 H 0.000000 12 C 2.116913 0.000000 13 H 3.044545 1.085710 0.000000 14 H 2.513975 1.089475 1.780240 0.000000 15 C 4.023093 3.659652 3.254210 4.311354 0.000000 16 H 4.077377 4.237942 4.028097 4.945670 1.090217 17 H 3.788270 3.120353 2.582989 3.951236 1.089038 18 H 5.084808 4.504277 3.915617 5.090393 1.089109 19 O 4.055570 2.939154 2.469043 3.026239 2.347255 20 H 4.335753 3.304985 3.021451 3.066535 3.181033 21 O 2.592139 1.451687 2.015083 2.057374 4.763005 22 O 2.557774 2.273998 3.138657 2.431849 5.706051 16 17 18 19 20 16 H 0.000000 17 H 1.770042 0.000000 18 H 1.772238 1.762346 0.000000 19 O 3.311757 2.561451 2.619329 0.000000 20 H 4.054142 3.490803 3.423441 0.958496 0.000000 21 O 5.225710 4.013531 5.617016 4.322829 4.719452 22 O 6.050226 5.081622 6.639907 5.184079 5.415385 21 22 21 O 0.000000 22 O 1.305989 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 -2.904033 1.093075 -1.395438 2 6 0 -2.984663 0.590699 -0.428320 3 1 0 -3.315032 1.328487 0.303262 4 1 0 -3.742752 -0.188199 -0.503528 5 6 0 -1.648163 -0.019952 -0.024032 6 6 0 -0.571339 1.071340 -0.012622 7 1 0 -0.935276 1.902120 0.596299 8 1 0 -0.475535 1.458710 -1.032372 9 6 0 0.806527 0.676654 0.510481 10 1 0 0.742696 0.345269 1.548006 11 1 0 1.443327 1.562387 0.497956 12 6 0 1.495031 -0.393494 -0.310239 13 1 0 1.034436 -1.371175 -0.206518 14 1 0 1.556156 -0.123131 -1.363864 15 6 0 -1.765822 -0.720900 1.318469 16 1 0 -1.960180 0.001306 2.111701 17 1 0 -0.850368 -1.260747 1.556194 18 1 0 -2.583249 -1.440040 1.290035 19 8 0 -1.295675 -1.050513 -0.957475 20 1 0 -1.416305 -0.704762 -1.843262 21 8 0 2.853273 -0.587002 0.164239 22 8 0 3.619488 0.408842 -0.191875 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6570742 0.7239383 0.7115189 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 491.3662378881 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 = 491.3509387789 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.013784 -0.002976 -0.001770 Ang= -1.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045861610 A.U. after 16 cycles NFock= 16 Conv=0.74D-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 -0.000110917 -0.000092305 0.000033194 2 6 -0.000835133 -0.000041657 -0.000226853 3 1 -0.000126650 0.000074723 0.000135865 4 1 -0.000206544 -0.000123711 0.000178550 5 6 0.000307131 0.002066141 0.001046715 6 6 0.000563032 -0.000951263 -0.000742223 7 1 -0.000141832 -0.000077598 0.000317725 8 1 0.000188097 -0.000198951 -0.000042633 9 6 -0.000246143 -0.000620619 0.000295785 10 1 -0.000009516 -0.000496767 -0.000085282 11 1 0.000267201 0.000301267 -0.000055982 12 6 0.002588642 0.001586158 -0.001882717 13 1 -0.000373254 -0.000083582 0.000445285 14 1 -0.000349325 0.000442087 0.000139055 15 6 -0.000394784 0.000187512 -0.000685868 16 1 0.000083892 0.000177026 -0.000185466 17 1 -0.000402464 0.000184334 -0.000208388 18 1 0.000008194 0.000026496 -0.000284366 19 8 -0.001448601 -0.001615704 0.000257914 20 1 0.000509659 0.000684785 0.000190164 21 8 0.000827366 -0.004845301 0.003251625 22 8 -0.000698051 0.003416928 -0.001892099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845301 RMS 0.001099631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004499307 RMS 0.000833242 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= -1.38D-03 DEPred=-1.50D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6227D-01 Trust test= 9.21D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00253 0.00289 0.00357 0.00428 Eigenvalues --- 0.00825 0.01062 0.03051 0.03399 0.04323 Eigenvalues --- 0.04695 0.04837 0.05074 0.05321 0.05514 Eigenvalues --- 0.05568 0.05579 0.05675 0.05911 0.06480 Eigenvalues --- 0.08541 0.08987 0.11605 0.12369 0.12682 Eigenvalues --- 0.13712 0.15909 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16215 0.16612 Eigenvalues --- 0.21962 0.22030 0.22255 0.24832 0.28062 Eigenvalues --- 0.28740 0.29141 0.29676 0.32085 0.33723 Eigenvalues --- 0.33949 0.34014 0.34133 0.34181 0.34239 Eigenvalues --- 0.34286 0.34347 0.34376 0.34435 0.34752 Eigenvalues --- 0.35406 0.37042 0.38423 0.53204 0.56590 RFO step: Lambda=-3.73011874D-04 EMin= 2.29902870D-03 Quartic linear search produced a step of -0.05968. Iteration 1 RMS(Cart)= 0.04284239 RMS(Int)= 0.00061540 Iteration 2 RMS(Cart)= 0.00085562 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06508 0.00006 0.00055 -0.00131 -0.00077 2.06432 R2 2.06031 -0.00010 0.00054 -0.00175 -0.00121 2.05910 R3 2.05888 0.00007 0.00054 -0.00128 -0.00074 2.05814 R4 2.87994 0.00122 0.00135 0.00029 0.00164 2.88158 R5 2.89726 0.00293 0.00164 0.00540 0.00704 2.90430 R6 2.87057 0.00154 0.00133 0.00128 0.00262 2.87319 R7 2.71070 -0.00063 0.00146 -0.00548 -0.00403 2.70667 R8 2.06442 -0.00006 0.00057 -0.00172 -0.00115 2.06327 R9 2.06934 0.00004 0.00056 -0.00140 -0.00084 2.06850 R10 2.88326 0.00165 0.00149 0.00135 0.00284 2.88610 R11 2.06175 -0.00006 0.00055 -0.00164 -0.00109 2.06066 R12 2.06162 -0.00009 0.00057 -0.00178 -0.00121 2.06040 R13 2.86145 0.00131 0.00127 0.00069 0.00195 2.86340 R14 2.05169 0.00004 0.00048 -0.00121 -0.00073 2.05096 R15 2.05881 0.00001 0.00049 -0.00129 -0.00080 2.05801 R16 2.74329 -0.00053 0.00157 -0.00560 -0.00403 2.73926 R17 2.06021 0.00000 0.00053 -0.00144 -0.00091 2.05930 R18 2.05798 -0.00020 0.00046 -0.00178 -0.00132 2.05667 R19 2.05812 0.00001 0.00053 -0.00142 -0.00089 2.05723 R20 1.81129 -0.00011 0.00096 -0.00280 -0.00184 1.80946 R21 2.46796 -0.00352 0.00205 -0.01096 -0.00891 2.45905 A1 1.88085 -0.00015 -0.00026 -0.00040 -0.00065 1.88019 A2 1.89537 -0.00023 -0.00023 -0.00083 -0.00105 1.89431 A3 1.93293 0.00007 0.00023 -0.00037 -0.00015 1.93278 A4 1.89574 -0.00021 -0.00023 -0.00027 -0.00050 1.89524 A5 1.93786 0.00016 0.00028 0.00022 0.00050 1.93836 A6 1.91990 0.00033 0.00018 0.00158 0.00176 1.92166 A7 1.90997 -0.00013 0.00016 -0.00293 -0.00276 1.90721 A8 1.92988 -0.00042 -0.00014 -0.00417 -0.00430 1.92558 A9 1.90789 -0.00018 -0.00014 -0.00324 -0.00337 1.90451 A10 1.95657 0.00042 0.00042 0.00295 0.00334 1.95991 A11 1.92158 0.00012 -0.00010 0.00371 0.00358 1.92516 A12 1.83654 0.00018 -0.00023 0.00382 0.00358 1.84012 A13 1.88753 -0.00099 -0.00016 -0.00329 -0.00346 1.88407 A14 1.88211 -0.00081 0.00008 -0.00201 -0.00194 1.88017 A15 2.04059 0.00311 0.00083 0.01266 0.01348 2.05407 A16 1.85375 0.00033 -0.00039 -0.00369 -0.00410 1.84965 A17 1.88228 -0.00082 -0.00014 -0.00228 -0.00243 1.87985 A18 1.90898 -0.00103 -0.00033 -0.00282 -0.00316 1.90582 A19 1.93026 -0.00066 0.00001 -0.00068 -0.00070 1.92956 A20 1.88933 -0.00032 -0.00012 -0.00176 -0.00187 1.88746 A21 1.99064 0.00185 0.00061 0.00756 0.00816 1.99880 A22 1.86676 0.00015 -0.00029 -0.00317 -0.00347 1.86330 A23 1.90432 -0.00026 0.00007 0.00236 0.00241 1.90672 A24 1.87775 -0.00086 -0.00035 -0.00517 -0.00551 1.87224 A25 1.97332 -0.00027 0.00019 -0.00209 -0.00192 1.97139 A26 1.95444 -0.00001 0.00024 -0.00146 -0.00123 1.95322 A27 1.92035 0.00078 0.00016 0.00444 0.00460 1.92495 A28 1.91735 -0.00026 -0.00008 -0.00546 -0.00555 1.91180 A29 1.81900 0.00008 -0.00026 0.00462 0.00436 1.82337 A30 1.87201 -0.00030 -0.00031 0.00058 0.00027 1.87228 A31 1.92961 0.00022 0.00024 0.00079 0.00103 1.93064 A32 1.93537 0.00046 0.00034 0.00187 0.00220 1.93757 A33 1.91745 0.00024 0.00006 0.00104 0.00109 1.91854 A34 1.89591 -0.00031 -0.00014 -0.00101 -0.00115 1.89475 A35 1.89928 -0.00026 -0.00023 -0.00108 -0.00130 1.89797 A36 1.88525 -0.00039 -0.00029 -0.00174 -0.00203 1.88322 A37 1.88735 0.00150 0.00071 0.00680 0.00751 1.89486 A38 1.93709 0.00450 0.00089 0.01442 0.01531 1.95240 D1 0.98122 -0.00011 -0.00001 -0.01166 -0.01167 0.96955 D2 -3.13845 0.00005 0.00053 -0.01278 -0.01224 3.13250 D3 -1.12449 -0.00007 0.00010 -0.01240 -0.01229 -1.13679 D4 -1.10766 -0.00008 -0.00002 -0.01106 -0.01108 -1.11874 D5 1.05586 0.00008 0.00053 -0.01218 -0.01165 1.04421 D6 3.06981 -0.00004 0.00010 -0.01180 -0.01171 3.05811 D7 3.07656 -0.00013 -0.00003 -0.01191 -0.01194 3.06462 D8 -1.04311 0.00003 0.00052 -0.01302 -0.01251 -1.05562 D9 0.97084 -0.00009 0.00008 -0.01265 -0.01256 0.95828 D10 0.90626 -0.00043 0.00232 -0.05499 -0.05267 0.85359 D11 -1.09151 0.00010 0.00281 -0.04801 -0.04520 -1.13671 D12 3.03343 -0.00012 0.00258 -0.05176 -0.04918 2.98425 D13 -1.24151 -0.00009 0.00209 -0.04959 -0.04749 -1.28900 D14 3.04391 0.00044 0.00259 -0.04261 -0.04002 3.00389 D15 0.88566 0.00022 0.00236 -0.04636 -0.04400 0.84165 D16 3.00362 -0.00065 0.00218 -0.05852 -0.05634 2.94728 D17 1.00585 -0.00012 0.00268 -0.05154 -0.04887 0.95698 D18 -1.15240 -0.00034 0.00245 -0.05529 -0.05285 -1.20525 D19 -1.15738 -0.00010 0.00025 -0.01927 -0.01902 -1.17639 D20 3.02184 -0.00016 0.00005 -0.01976 -0.01971 3.00213 D21 0.93912 -0.00012 0.00016 -0.01944 -0.01928 0.91984 D22 0.97912 -0.00027 0.00065 -0.02396 -0.02331 0.95580 D23 -1.12485 -0.00033 0.00045 -0.02445 -0.02401 -1.14886 D24 3.07561 -0.00029 0.00056 -0.02413 -0.02358 3.05203 D25 3.06765 0.00022 0.00061 -0.01550 -0.01488 3.05278 D26 0.96368 0.00016 0.00041 -0.01599 -0.01557 0.94811 D27 -1.11903 0.00020 0.00052 -0.01567 -0.01514 -1.13418 D28 0.83336 0.00025 -0.00069 0.01596 0.01527 0.84863 D29 -1.26525 0.00044 -0.00074 0.01931 0.01857 -1.24668 D30 2.90631 -0.00023 -0.00104 0.01154 0.01049 2.91680 D31 -1.05806 -0.00028 0.00158 -0.02368 -0.02211 -1.08017 D32 -3.09787 0.00011 0.00200 -0.01844 -0.01645 -3.11432 D33 1.09597 0.00024 0.00213 -0.01546 -0.01333 1.08265 D34 1.07184 -0.00007 0.00183 -0.02102 -0.01919 1.05264 D35 -0.96797 0.00031 0.00225 -0.01578 -0.01353 -0.98150 D36 -3.05731 0.00045 0.00239 -0.01280 -0.01041 -3.06772 D37 3.08066 -0.00065 0.00113 -0.02808 -0.02696 3.05371 D38 1.04085 -0.00027 0.00155 -0.02284 -0.02130 1.01956 D39 -1.04849 -0.00013 0.00168 -0.01986 -0.01817 -1.06666 D40 -1.23470 0.00022 0.00040 -0.01547 -0.01508 -1.24978 D41 0.94256 -0.00035 0.00064 -0.02561 -0.02498 0.91758 D42 3.02277 -0.00023 0.00051 -0.02286 -0.02236 3.00041 D43 0.93332 0.00049 0.00092 -0.00907 -0.00814 0.92518 D44 3.11058 -0.00008 0.00115 -0.01920 -0.01804 3.09254 D45 -1.09240 0.00005 0.00102 -0.01645 -0.01542 -1.10782 D46 2.95264 0.00007 0.00042 -0.01436 -0.01394 2.93870 D47 -1.15330 -0.00050 0.00065 -0.02449 -0.02383 -1.17713 D48 0.92691 -0.00038 0.00052 -0.02174 -0.02122 0.90570 D49 -1.28536 -0.00002 -0.00080 0.00569 0.00489 -1.28046 D50 2.87723 -0.00015 -0.00096 0.00316 0.00219 2.87943 D51 0.84454 0.00024 -0.00061 0.00692 0.00631 0.85085 Item Value Threshold Converged? Maximum Force 0.004499 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.169345 0.001800 NO RMS Displacement 0.042810 0.001200 NO Predicted change in Energy=-1.917336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.918883 -1.115170 1.417062 2 6 0 -2.998540 -0.611410 0.451042 3 1 0 -3.315337 -1.351046 -0.283718 4 1 0 -3.766884 0.157069 0.523619 5 6 0 -1.665493 0.015778 0.057537 6 6 0 -0.573271 -1.065409 0.068342 7 1 0 -0.944898 -1.924743 -0.493387 8 1 0 -0.454539 -1.408876 1.100858 9 6 0 0.795998 -0.696637 -0.498780 10 1 0 0.715549 -0.435828 -1.554524 11 1 0 1.436070 -1.577372 -0.440401 12 6 0 1.501999 0.422330 0.239761 13 1 0 1.046965 1.393275 0.072018 14 1 0 1.562399 0.228364 1.309697 15 6 0 -1.783477 0.703004 -1.293569 16 1 0 -1.939992 -0.030037 -2.084565 17 1 0 -0.884380 1.272258 -1.521737 18 1 0 -2.624336 1.394402 -1.285943 19 8 0 -1.343886 1.056446 0.987640 20 1 0 -1.456158 0.716915 1.875877 21 8 0 2.858986 0.569047 -0.248357 22 8 0 3.628221 -0.397637 0.160441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092389 0.000000 3 H 1.762233 1.089630 0.000000 4 H 1.770858 1.089119 1.769209 0.000000 5 C 2.167565 1.524869 2.169481 2.157090 0.000000 6 C 2.706181 2.496899 2.779292 3.449767 1.536890 7 H 2.863886 2.614237 2.447871 3.651280 2.142054 8 H 2.501847 2.744112 3.178768 3.709045 2.141160 9 C 4.200710 3.912537 4.168643 4.753315 2.622206 10 H 4.743514 4.224640 4.324421 4.976184 2.910679 11 H 4.757038 4.625313 4.759375 5.568514 3.522181 12 C 4.826400 4.622565 5.160002 5.283187 3.198671 13 H 4.881536 4.530842 5.165997 4.990520 3.042225 14 H 4.679583 4.716426 5.368968 5.387416 3.468772 15 C 3.455781 2.499546 2.754181 2.744835 1.520424 16 H 3.794355 2.808527 2.622916 3.189853 2.160104 17 H 4.298320 3.451049 3.784702 3.706205 2.164021 18 H 3.700128 2.679632 3.003235 2.472028 2.150564 19 O 2.716788 2.409888 3.361397 2.625854 1.432310 20 H 2.388852 2.484662 3.520918 2.735230 1.960045 21 O 6.244516 6.016083 6.466087 6.683399 4.568434 22 O 6.705112 6.636574 7.022768 7.424768 5.310830 6 7 8 9 10 6 C 0.000000 7 H 1.091834 0.000000 8 H 1.094603 1.745906 0.000000 9 C 1.527258 2.130491 2.151736 0.000000 10 H 2.165900 2.469810 3.060552 1.090453 0.000000 11 H 2.135035 2.406757 2.445051 1.090318 1.750298 12 C 2.559198 3.468942 2.814755 1.515245 2.138784 13 H 2.944537 3.911066 3.341418 2.180946 2.470039 14 H 2.788529 3.764773 2.606186 2.171079 3.059750 15 C 2.539032 2.872031 3.458236 3.040457 2.758653 16 H 2.752259 2.666828 3.775537 3.231828 2.738158 17 H 2.844262 3.358866 3.775082 2.783282 2.340599 18 H 3.477302 3.803338 4.273547 4.085432 3.817946 19 O 2.437463 3.352629 2.623275 3.140358 3.595936 20 H 2.687629 3.585130 2.474446 3.565015 4.220519 21 O 3.814726 4.555059 4.088033 2.433226 2.703733 22 O 4.255225 4.865487 4.309979 2.923262 3.380270 11 12 13 14 15 11 H 0.000000 12 C 2.113238 0.000000 13 H 3.039526 1.085323 0.000000 14 H 2.517833 1.089052 1.776103 0.000000 15 C 4.036520 3.636514 3.217562 4.265814 0.000000 16 H 4.061442 4.177850 3.949503 4.884110 1.089734 17 H 3.830687 3.085459 2.506949 3.885030 1.088342 18 H 5.102282 4.505479 3.914398 5.062188 1.088638 19 O 4.087109 3.010064 2.582245 3.039068 2.349910 20 H 4.358197 3.393280 3.158639 3.109812 3.186334 21 O 2.582380 1.449552 2.016287 2.055417 4.760555 22 O 2.560920 2.280233 3.142940 2.445463 5.710695 16 17 18 19 20 16 H 0.000000 17 H 1.768351 0.000000 18 H 1.770635 1.760104 0.000000 19 O 3.312737 2.560214 2.631149 0.000000 20 H 4.059204 3.489860 3.438130 0.957524 0.000000 21 O 5.173080 4.016067 5.641332 4.407878 4.811934 22 O 6.014996 5.097239 6.663176 5.245996 5.480498 21 22 21 O 0.000000 22 O 1.301276 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 -2.937194 1.213648 -1.267280 2 6 0 -2.997697 0.631948 -0.344633 3 1 0 -3.302306 1.307554 0.454156 4 1 0 -3.765600 -0.130803 -0.465947 5 6 0 -1.656177 -0.020522 -0.028669 6 6 0 -0.566686 1.061920 0.029289 7 1 0 -0.929608 1.870831 0.666511 8 1 0 -0.468012 1.489477 -0.973514 9 6 0 0.813735 0.652864 0.538826 10 1 0 0.753592 0.305919 1.570863 11 1 0 1.450699 1.537773 0.541242 12 6 0 1.508228 -0.399043 -0.302090 13 1 0 1.058508 -1.382158 -0.206359 14 1 0 1.548205 -0.117622 -1.353393 15 6 0 -1.747408 -0.816841 1.263322 16 1 0 -1.890698 -0.151835 2.114647 17 1 0 -0.842975 -1.399593 1.427303 18 1 0 -2.586766 -1.508373 1.214402 19 8 0 -1.349758 -0.980078 -1.046939 20 1 0 -1.479342 -0.569148 -1.902039 21 8 0 2.874414 -0.580352 0.147203 22 8 0 3.633785 0.419477 -0.194872 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6534580 0.7165989 0.7042569 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 490.2827622910 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 = 490.2674581033 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.51D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 -0.030473 -0.002486 0.000765 Ang= -3.51 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) = -462.045916119 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 -0.000052446 -0.000221693 0.000313058 2 6 -0.000432659 -0.000512279 -0.000078333 3 1 -0.000258520 -0.000232641 -0.000187766 4 1 -0.000141042 0.000233907 0.000079832 5 6 0.000214100 0.000882114 0.000825286 6 6 0.000236226 -0.000222620 -0.000334826 7 1 0.000008489 -0.000268767 -0.000248258 8 1 -0.000032709 -0.000037360 0.000329970 9 6 -0.000277886 -0.000190499 0.000251384 10 1 -0.000257285 0.000222168 -0.000486138 11 1 0.000215223 -0.000430209 0.000011487 12 6 0.000511610 -0.000863471 0.000260616 13 1 -0.000149237 0.000809768 0.000188866 14 1 -0.000283530 0.000101197 0.000457888 15 6 0.000103675 -0.000090374 0.000027050 16 1 -0.000043160 -0.000183212 -0.000242916 17 1 0.000387861 0.000134886 -0.000191465 18 1 -0.000260859 0.000217503 -0.000099342 19 8 0.000884273 0.000302430 -0.001403564 20 1 0.000249056 -0.000258232 0.000704734 21 8 -0.000272539 0.000577014 -0.000197042 22 8 -0.000348642 0.000030368 0.000019480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403564 RMS 0.000392008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554006 RMS 0.000491309 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= -5.45D-05 DEPred=-1.92D-04 R= 2.84D-01 Trust test= 2.84D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00244 0.00284 0.00330 0.00373 0.00485 Eigenvalues --- 0.00820 0.01016 0.02996 0.03394 0.04341 Eigenvalues --- 0.04697 0.04876 0.05057 0.05161 0.05510 Eigenvalues --- 0.05551 0.05568 0.05662 0.06031 0.06812 Eigenvalues --- 0.08629 0.09124 0.11636 0.12357 0.12766 Eigenvalues --- 0.13780 0.15739 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16043 0.16595 Eigenvalues --- 0.21560 0.21996 0.23035 0.26344 0.27869 Eigenvalues --- 0.29088 0.29532 0.30245 0.31755 0.33713 Eigenvalues --- 0.33949 0.34008 0.34134 0.34191 0.34239 Eigenvalues --- 0.34284 0.34347 0.34380 0.34428 0.34745 Eigenvalues --- 0.35584 0.37436 0.38229 0.51031 0.54989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.80295220D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59959 0.40041 Iteration 1 RMS(Cart)= 0.04133455 RMS(Int)= 0.00041636 Iteration 2 RMS(Cart)= 0.00075411 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 0.00037 0.00031 -0.00030 0.00001 2.06433 R2 2.05910 0.00036 0.00048 -0.00065 -0.00016 2.05894 R3 2.05814 0.00027 0.00030 -0.00045 -0.00016 2.05798 R4 2.88158 0.00111 -0.00066 0.00247 0.00182 2.88340 R5 2.90430 -0.00027 -0.00282 0.00353 0.00071 2.90501 R6 2.87319 0.00047 -0.00105 0.00195 0.00090 2.87408 R7 2.70667 -0.00017 0.00161 -0.00414 -0.00253 2.70414 R8 2.06327 0.00034 0.00046 -0.00066 -0.00020 2.06307 R9 2.06850 0.00032 0.00033 -0.00045 -0.00011 2.06839 R10 2.88610 -0.00090 -0.00114 -0.00067 -0.00181 2.88429 R11 2.06066 0.00054 0.00044 -0.00026 0.00018 2.06083 R12 2.06040 0.00047 0.00049 -0.00048 0.00001 2.06041 R13 2.86340 0.00059 -0.00078 0.00170 0.00092 2.86432 R14 2.05096 0.00076 0.00029 0.00038 0.00067 2.05163 R15 2.05801 0.00042 0.00032 -0.00022 0.00010 2.05811 R16 2.73926 -0.00046 0.00162 -0.00469 -0.00308 2.73618 R17 2.05930 0.00031 0.00037 -0.00051 -0.00015 2.05915 R18 2.05667 0.00043 0.00053 -0.00056 -0.00003 2.05664 R19 2.05723 0.00034 0.00036 -0.00044 -0.00009 2.05714 R20 1.80946 0.00072 0.00074 -0.00123 -0.00049 1.80897 R21 2.45905 -0.00022 0.00357 -0.00806 -0.00450 2.45456 A1 1.88019 -0.00012 0.00026 -0.00049 -0.00023 1.87997 A2 1.89431 -0.00003 0.00042 -0.00098 -0.00056 1.89375 A3 1.93278 0.00011 0.00006 0.00013 0.00019 1.93297 A4 1.89524 -0.00005 0.00020 -0.00039 -0.00019 1.89505 A5 1.93836 0.00023 -0.00020 0.00112 0.00092 1.93928 A6 1.92166 -0.00014 -0.00070 0.00054 -0.00017 1.92149 A7 1.90721 0.00021 0.00110 -0.00058 0.00052 1.90773 A8 1.92558 -0.00009 0.00172 -0.00207 -0.00035 1.92524 A9 1.90451 0.00056 0.00135 0.00173 0.00308 1.90759 A10 1.95991 -0.00006 -0.00134 0.00055 -0.00078 1.95913 A11 1.92516 -0.00054 -0.00144 -0.00098 -0.00241 1.92276 A12 1.84012 -0.00007 -0.00143 0.00145 0.00002 1.84014 A13 1.88407 0.00083 0.00138 0.00180 0.00320 1.88727 A14 1.88017 0.00075 0.00078 -0.00229 -0.00153 1.87864 A15 2.05407 -0.00255 -0.00540 0.00208 -0.00332 2.05075 A16 1.84965 -0.00034 0.00164 -0.00115 0.00051 1.85016 A17 1.87985 0.00099 0.00097 0.00326 0.00424 1.88409 A18 1.90582 0.00050 0.00127 -0.00395 -0.00269 1.90312 A19 1.92956 0.00038 0.00028 -0.00147 -0.00118 1.92838 A20 1.88746 0.00067 0.00075 0.00139 0.00214 1.88960 A21 1.99880 -0.00205 -0.00327 -0.00036 -0.00362 1.99518 A22 1.86330 -0.00025 0.00139 -0.00070 0.00069 1.86398 A23 1.90672 0.00072 -0.00096 0.00229 0.00133 1.90805 A24 1.87224 0.00064 0.00221 -0.00119 0.00101 1.87325 A25 1.97139 0.00027 0.00077 -0.00093 -0.00016 1.97124 A26 1.95322 -0.00016 0.00049 -0.00112 -0.00063 1.95259 A27 1.92495 0.00027 -0.00184 0.00433 0.00249 1.92744 A28 1.91180 -0.00021 0.00222 -0.00589 -0.00367 1.90813 A29 1.82337 -0.00040 -0.00175 0.00140 -0.00034 1.82303 A30 1.87228 0.00021 -0.00011 0.00259 0.00248 1.87475 A31 1.93064 -0.00001 -0.00041 0.00037 -0.00004 1.93060 A32 1.93757 0.00005 -0.00088 0.00157 0.00068 1.93826 A33 1.91854 0.00015 -0.00044 0.00143 0.00100 1.91954 A34 1.89475 -0.00008 0.00046 -0.00132 -0.00085 1.89390 A35 1.89797 -0.00007 0.00052 -0.00109 -0.00057 1.89740 A36 1.88322 -0.00003 0.00081 -0.00108 -0.00027 1.88296 A37 1.89486 0.00019 -0.00301 0.00569 0.00268 1.89754 A38 1.95240 -0.00066 -0.00613 0.00913 0.00300 1.95541 D1 0.96955 -0.00006 0.00467 -0.01556 -0.01089 0.95866 D2 3.13250 -0.00005 0.00490 -0.01666 -0.01175 3.12074 D3 -1.13679 0.00014 0.00492 -0.01507 -0.01015 -1.14694 D4 -1.11874 -0.00013 0.00444 -0.01577 -0.01133 -1.13007 D5 1.04421 -0.00012 0.00467 -0.01686 -0.01220 1.03201 D6 3.05811 0.00007 0.00469 -0.01528 -0.01059 3.04752 D7 3.06462 -0.00012 0.00478 -0.01636 -0.01158 3.05304 D8 -1.05562 -0.00011 0.00501 -0.01745 -0.01244 -1.06806 D9 0.95828 0.00007 0.00503 -0.01587 -0.01084 0.94744 D10 0.85359 0.00021 0.02109 0.03125 0.05234 0.90593 D11 -1.13671 -0.00018 0.01810 0.03284 0.05093 -1.08577 D12 2.98425 0.00040 0.01969 0.03857 0.05827 3.04251 D13 -1.28900 0.00022 0.01902 0.03394 0.05295 -1.23605 D14 3.00389 -0.00018 0.01602 0.03552 0.05154 3.05543 D15 0.84165 0.00040 0.01762 0.04125 0.05887 0.90053 D16 2.94728 0.00069 0.02256 0.03241 0.05497 3.00225 D17 0.95698 0.00030 0.01957 0.03400 0.05357 1.01055 D18 -1.20525 0.00088 0.02116 0.03973 0.06090 -1.14436 D19 -1.17639 0.00013 0.00761 -0.01068 -0.00306 -1.17946 D20 3.00213 0.00021 0.00789 -0.01031 -0.00242 2.99971 D21 0.91984 0.00013 0.00772 -0.01088 -0.00316 0.91668 D22 0.95580 0.00030 0.00934 -0.01253 -0.00319 0.95261 D23 -1.14886 0.00037 0.00961 -0.01216 -0.00254 -1.15140 D24 3.05203 0.00029 0.00944 -0.01273 -0.00328 3.04875 D25 3.05278 -0.00044 0.00596 -0.01249 -0.00653 3.04624 D26 0.94811 -0.00036 0.00623 -0.01212 -0.00589 0.94223 D27 -1.13418 -0.00045 0.00606 -0.01269 -0.00663 -1.14081 D28 0.84863 0.00023 -0.00611 0.02128 0.01517 0.86380 D29 -1.24668 -0.00004 -0.00744 0.02152 0.01408 -1.23260 D30 2.91680 0.00037 -0.00420 0.02052 0.01632 2.93312 D31 -1.08017 0.00002 0.00885 -0.01429 -0.00544 -1.08561 D32 -3.11432 -0.00029 0.00659 -0.01344 -0.00685 -3.12117 D33 1.08265 -0.00027 0.00534 -0.01269 -0.00735 1.07530 D34 1.05264 0.00013 0.00769 -0.00773 -0.00005 1.05260 D35 -0.98150 -0.00017 0.00542 -0.00688 -0.00146 -0.98297 D36 -3.06772 -0.00016 0.00417 -0.00613 -0.00196 -3.06968 D37 3.05371 0.00051 0.01079 -0.00937 0.00141 3.05512 D38 1.01956 0.00021 0.00853 -0.00853 0.00000 1.01955 D39 -1.06666 0.00022 0.00728 -0.00777 -0.00050 -1.06716 D40 -1.24978 0.00026 0.00604 0.00306 0.00910 -1.24068 D41 0.91758 0.00007 0.01000 -0.00640 0.00361 0.92119 D42 3.00041 0.00042 0.00895 -0.00097 0.00799 3.00839 D43 0.92518 -0.00018 0.00326 0.00266 0.00591 0.93109 D44 3.09254 -0.00037 0.00722 -0.00680 0.00042 3.09296 D45 -1.10782 -0.00002 0.00618 -0.00137 0.00480 -1.10302 D46 2.93870 0.00023 0.00558 0.00236 0.00794 2.94664 D47 -1.17713 0.00004 0.00954 -0.00709 0.00245 -1.17468 D48 0.90570 0.00039 0.00850 -0.00167 0.00683 0.91253 D49 -1.28046 0.00008 -0.00196 0.00607 0.00410 -1.27636 D50 2.87943 -0.00015 -0.00088 0.00404 0.00317 2.88259 D51 0.85085 0.00018 -0.00253 0.00893 0.00640 0.85725 Item Value Threshold Converged? Maximum Force 0.002554 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.143542 0.001800 NO RMS Displacement 0.041387 0.001200 NO Predicted change in Energy=-1.125647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.882723 -1.098876 1.441133 2 6 0 -2.987520 -0.597953 0.476032 3 1 0 -3.334468 -1.337210 -0.245238 4 1 0 -3.746014 0.177859 0.569854 5 6 0 -1.660905 0.016092 0.038772 6 6 0 -0.574299 -1.071317 0.034973 7 1 0 -0.941569 -1.916597 -0.550252 8 1 0 -0.468298 -1.437836 1.060865 9 6 0 0.802473 -0.689981 -0.502312 10 1 0 0.736526 -0.403935 -1.552608 11 1 0 1.443618 -1.570617 -0.455222 12 6 0 1.492433 0.412921 0.275509 13 1 0 1.032041 1.385299 0.129855 14 1 0 1.537205 0.191235 1.340872 15 6 0 -1.810910 0.685061 -1.318842 16 1 0 -1.989179 -0.058388 -2.095280 17 1 0 -0.916352 1.247999 -1.578296 18 1 0 -2.649271 1.379223 -1.300885 19 8 0 -1.304854 1.066109 0.943408 20 1 0 -1.380199 0.738251 1.839614 21 8 0 2.853075 0.584102 -0.189068 22 8 0 3.625303 -0.386719 0.196027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092394 0.000000 3 H 1.762022 1.089544 0.000000 4 H 1.770438 1.089036 1.768948 0.000000 5 C 2.168551 1.525830 2.170922 2.157753 0.000000 6 C 2.703122 2.498448 2.787069 3.450553 1.537265 7 H 2.898682 2.641590 2.480865 3.675091 2.144686 8 H 2.467579 2.719175 3.151343 3.687137 2.140301 9 C 4.186268 3.915312 4.195149 4.753043 2.619072 10 H 4.748094 4.245179 4.376439 4.993646 2.908021 11 H 4.747202 4.631230 4.788390 5.571376 3.521326 12 C 4.773489 4.596961 5.160728 5.251973 3.187014 13 H 4.818293 4.495553 5.159375 4.947860 3.022413 14 H 4.605454 4.673746 5.346503 5.339200 3.457463 15 C 3.456685 2.500421 2.750170 2.751191 1.520899 16 H 3.793053 2.810598 2.620657 3.200815 2.160437 17 H 4.300162 3.452179 3.782544 3.710355 2.164916 18 H 3.703261 2.679753 2.993809 2.479069 2.151668 19 O 2.724805 2.412241 3.362760 2.624461 1.430970 20 H 2.406534 2.495651 3.531758 2.742884 1.960445 21 O 6.195915 5.996013 6.479220 6.654996 4.555278 22 O 6.664223 6.622119 7.038222 7.402352 5.303865 6 7 8 9 10 6 C 0.000000 7 H 1.091730 0.000000 8 H 1.094544 1.746109 0.000000 9 C 1.526300 2.132736 2.148876 0.000000 10 H 2.164272 2.471612 3.057907 1.090546 0.000000 11 H 2.135785 2.412022 2.443681 1.090323 1.750822 12 C 2.555817 3.468847 2.808301 1.515733 2.140248 13 H 2.936714 3.906430 3.329848 2.181542 2.473736 14 H 2.785293 3.763459 2.598907 2.171106 3.060644 15 C 2.539072 2.848702 3.460101 3.063859 2.780286 16 H 2.750616 2.633921 3.765263 3.275634 2.800601 17 H 2.845850 3.327488 3.792048 2.804971 2.336997 18 H 3.477812 3.787100 4.274380 4.102909 3.834924 19 O 2.434657 3.355522 2.642605 3.100771 3.543777 20 H 2.679690 3.598899 2.484626 3.505499 4.158399 21 O 3.812807 4.558868 4.084372 2.434416 2.704670 22 O 4.258083 4.873785 4.313973 2.923699 3.376840 11 12 13 14 15 11 H 0.000000 12 C 2.114420 0.000000 13 H 3.041241 1.085677 0.000000 14 H 2.517704 1.089104 1.774131 0.000000 15 C 4.052885 3.678055 3.266715 4.304395 0.000000 16 H 4.093986 4.238443 4.020352 4.929994 1.089657 17 H 3.843871 3.152173 2.594776 3.957049 1.088325 18 H 5.115510 4.535689 3.949571 5.090853 1.088592 19 O 4.057411 2.949162 2.494960 3.000113 2.349269 20 H 4.309418 3.286986 3.026689 3.009853 3.188132 21 O 2.588479 1.447924 2.014893 2.055864 4.799931 22 O 2.566221 2.279227 3.141566 2.450481 5.744210 16 17 18 19 20 16 H 0.000000 17 H 1.767733 0.000000 18 H 1.770172 1.759882 0.000000 19 O 3.311559 2.557931 2.634834 0.000000 20 H 4.060650 3.486704 3.447336 0.957263 0.000000 21 O 5.243459 4.071767 5.669583 4.336266 4.696799 22 O 6.072915 5.142679 6.688018 5.193817 5.387206 21 22 21 O 0.000000 22 O 1.298895 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 -2.886163 1.137941 -1.382365 2 6 0 -2.983900 0.602440 -0.435258 3 1 0 -3.329509 1.314133 0.313844 4 1 0 -3.740146 -0.172346 -0.552721 5 6 0 -1.652746 -0.021891 -0.027343 6 6 0 -0.569991 1.068735 0.009550 7 1 0 -0.937041 1.891171 0.626597 8 1 0 -0.470907 1.472096 -1.003124 9 6 0 0.811042 0.673573 0.525482 10 1 0 0.751860 0.349909 1.565208 11 1 0 1.448800 1.557716 0.506502 12 6 0 1.500633 -0.398228 -0.294978 13 1 0 1.044489 -1.376904 -0.181748 14 1 0 1.538787 -0.138422 -1.351952 15 6 0 -1.792948 -0.739533 1.306249 16 1 0 -1.969593 -0.024995 2.109731 17 1 0 -0.894995 -1.308046 1.540611 18 1 0 -2.628932 -1.435734 1.267949 19 8 0 -1.297939 -1.037552 -0.970858 20 1 0 -1.379350 -0.678141 -1.854345 21 8 0 2.864396 -0.580832 0.155898 22 8 0 3.631063 0.406015 -0.198338 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6545227 0.7194901 0.7073151 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 490.7948703110 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 = 490.7795737277 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.024772 0.003520 -0.000088 Ang= 2.87 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) = -462.045978234 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 -0.000039341 -0.000104554 0.000310978 2 6 0.000026400 -0.000310189 0.000065237 3 1 -0.000127526 -0.000301397 -0.000268383 4 1 -0.000166550 0.000309071 -0.000070339 5 6 0.000215201 -0.000085067 0.000091421 6 6 -0.000129005 0.000036418 0.000348888 7 1 -0.000184010 -0.000241539 -0.000207617 8 1 -0.000028758 -0.000199701 0.000502050 9 6 -0.000229458 0.000202804 -0.000262817 10 1 -0.000019731 0.000358124 -0.000461142 11 1 0.000167163 -0.000448682 -0.000051172 12 6 -0.000116228 0.000090484 -0.000118887 13 1 0.000134140 0.000227622 -0.000108175 14 1 0.000064925 -0.000194107 0.000559364 15 6 0.000317764 -0.000128588 0.000042930 16 1 -0.000104483 -0.000259488 -0.000188842 17 1 0.000597029 0.000125457 -0.000035238 18 1 -0.000287662 0.000282808 -0.000015374 19 8 -0.000175472 0.000827742 -0.000798470 20 1 -0.000022490 -0.000482078 0.000956989 21 8 -0.000860736 0.002124189 -0.001088878 22 8 0.000968827 -0.001829327 0.000797478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124189 RMS 0.000507327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180016 RMS 0.000352550 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= -6.21D-05 DEPred=-1.13D-04 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 8.4853D-01 5.1961D-01 Trust test= 5.52D-01 RLast= 1.73D-01 DXMaxT set to 5.20D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00261 0.00285 0.00366 0.00410 0.00569 Eigenvalues --- 0.00802 0.00952 0.03315 0.03455 0.04275 Eigenvalues --- 0.04707 0.04874 0.05062 0.05226 0.05508 Eigenvalues --- 0.05557 0.05570 0.05654 0.06050 0.06745 Eigenvalues --- 0.08592 0.09094 0.11628 0.12397 0.12765 Eigenvalues --- 0.13747 0.15631 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16017 0.16576 0.16850 Eigenvalues --- 0.21712 0.22344 0.24488 0.26575 0.28304 Eigenvalues --- 0.28956 0.29412 0.29848 0.31792 0.33729 Eigenvalues --- 0.33949 0.34001 0.34134 0.34197 0.34241 Eigenvalues --- 0.34281 0.34349 0.34395 0.34429 0.34886 Eigenvalues --- 0.35465 0.37663 0.38376 0.54297 0.54604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.55519720D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53953 0.27429 0.18617 Iteration 1 RMS(Cart)= 0.01567497 RMS(Int)= 0.00006086 Iteration 2 RMS(Cart)= 0.00012256 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06433 0.00032 0.00014 0.00067 0.00081 2.06513 R2 2.05894 0.00042 0.00030 0.00067 0.00097 2.05991 R3 2.05798 0.00033 0.00021 0.00058 0.00079 2.05877 R4 2.88340 0.00044 -0.00114 0.00266 0.00152 2.88492 R5 2.90501 -0.00025 -0.00164 0.00143 -0.00021 2.90480 R6 2.87408 0.00013 -0.00090 0.00166 0.00075 2.87484 R7 2.70414 0.00031 0.00192 -0.00078 0.00114 2.70528 R8 2.06307 0.00036 0.00030 0.00058 0.00089 2.06396 R9 2.06839 0.00053 0.00021 0.00092 0.00113 2.06951 R10 2.88429 0.00049 0.00030 0.00075 0.00106 2.88535 R11 2.06083 0.00054 0.00012 0.00105 0.00118 2.06201 R12 2.06041 0.00046 0.00022 0.00084 0.00106 2.06147 R13 2.86432 0.00041 -0.00079 0.00203 0.00124 2.86556 R14 2.05163 0.00016 -0.00017 0.00080 0.00063 2.05226 R15 2.05811 0.00059 0.00010 0.00107 0.00118 2.05928 R16 2.73618 0.00023 0.00217 -0.00113 0.00104 2.73722 R17 2.05915 0.00033 0.00024 0.00056 0.00080 2.05995 R18 2.05664 0.00056 0.00026 0.00090 0.00116 2.05779 R19 2.05714 0.00040 0.00021 0.00070 0.00091 2.05805 R20 1.80897 0.00106 0.00057 0.00098 0.00155 1.81052 R21 2.45456 0.00218 0.00373 -0.00073 0.00300 2.45756 A1 1.87997 -0.00002 0.00023 -0.00015 0.00008 1.88004 A2 1.89375 0.00004 0.00045 -0.00047 -0.00002 1.89374 A3 1.93297 0.00012 -0.00006 0.00069 0.00063 1.93360 A4 1.89505 0.00005 0.00018 -0.00032 -0.00014 1.89491 A5 1.93928 0.00002 -0.00052 0.00082 0.00030 1.93958 A6 1.92149 -0.00020 -0.00025 -0.00061 -0.00086 1.92063 A7 1.90773 0.00008 0.00027 0.00046 0.00074 1.90847 A8 1.92524 0.00042 0.00096 0.00031 0.00127 1.92650 A9 1.90759 -0.00018 -0.00079 0.00190 0.00111 1.90870 A10 1.95913 -0.00064 -0.00026 -0.00274 -0.00300 1.95613 A11 1.92276 0.00035 0.00044 0.00022 0.00066 1.92341 A12 1.84014 -0.00002 -0.00068 -0.00004 -0.00072 1.83942 A13 1.88727 0.00011 -0.00083 -0.00027 -0.00110 1.88617 A14 1.87864 0.00025 0.00106 0.00107 0.00214 1.88078 A15 2.05075 -0.00074 -0.00098 -0.00213 -0.00311 2.04764 A16 1.85016 -0.00011 0.00053 0.00002 0.00055 1.85071 A17 1.88409 0.00007 -0.00150 0.00045 -0.00105 1.88304 A18 1.90312 0.00046 0.00183 0.00103 0.00286 1.90599 A19 1.92838 -0.00007 0.00067 -0.00081 -0.00013 1.92825 A20 1.88960 -0.00024 -0.00064 0.00044 -0.00020 1.88939 A21 1.99518 0.00052 0.00015 0.00009 0.00024 1.99542 A22 1.86398 0.00011 0.00033 0.00003 0.00035 1.86434 A23 1.90805 -0.00029 -0.00106 0.00017 -0.00089 1.90716 A24 1.87325 -0.00005 0.00056 0.00012 0.00068 1.87393 A25 1.97124 0.00022 0.00043 0.00073 0.00116 1.97240 A26 1.95259 -0.00003 0.00052 -0.00049 0.00003 1.95262 A27 1.92744 -0.00023 -0.00200 0.00127 -0.00073 1.92671 A28 1.90813 0.00002 0.00272 -0.00214 0.00058 1.90872 A29 1.82303 -0.00007 -0.00065 -0.00050 -0.00115 1.82188 A30 1.87475 0.00008 -0.00119 0.00117 -0.00002 1.87473 A31 1.93060 -0.00006 -0.00017 -0.00007 -0.00025 1.93035 A32 1.93826 -0.00027 -0.00073 -0.00014 -0.00087 1.93739 A33 1.91954 0.00012 -0.00066 0.00126 0.00060 1.92013 A34 1.89390 0.00011 0.00061 -0.00066 -0.00005 1.89385 A35 1.89740 0.00000 0.00051 -0.00043 0.00008 1.89748 A36 1.88296 0.00011 0.00050 0.00002 0.00052 1.88347 A37 1.89754 -0.00018 -0.00263 0.00208 -0.00055 1.89699 A38 1.95541 -0.00101 -0.00423 0.00165 -0.00258 1.95282 D1 0.95866 0.00034 0.00719 -0.00013 0.00705 0.96571 D2 3.12074 -0.00013 0.00769 -0.00307 0.00462 3.12536 D3 -1.14694 -0.00003 0.00696 -0.00185 0.00511 -1.14182 D4 -1.13007 0.00027 0.00728 -0.00094 0.00634 -1.12373 D5 1.03201 -0.00020 0.00779 -0.00387 0.00391 1.03592 D6 3.04752 -0.00009 0.00706 -0.00266 0.00440 3.05192 D7 3.05304 0.00033 0.00755 -0.00067 0.00688 3.05992 D8 -1.06806 -0.00014 0.00806 -0.00361 0.00445 -1.06361 D9 0.94744 -0.00004 0.00733 -0.00239 0.00494 0.95238 D10 0.90593 0.00002 -0.01430 -0.00482 -0.01912 0.88682 D11 -1.08577 -0.00003 -0.01504 -0.00524 -0.02028 -1.10605 D12 3.04251 -0.00033 -0.01767 -0.00597 -0.02365 3.01887 D13 -1.23605 -0.00014 -0.01554 -0.00368 -0.01922 -1.25527 D14 3.05543 -0.00019 -0.01628 -0.00410 -0.02038 3.03505 D15 0.90053 -0.00049 -0.01892 -0.00483 -0.02375 0.87678 D16 3.00225 0.00006 -0.01482 -0.00206 -0.01688 2.98537 D17 1.01055 0.00001 -0.01557 -0.00248 -0.01804 0.99250 D18 -1.14436 -0.00029 -0.01820 -0.00321 -0.02141 -1.16577 D19 -1.17946 0.00001 0.00495 0.00323 0.00819 -1.17127 D20 2.99971 0.00010 0.00478 0.00421 0.00899 3.00871 D21 0.91668 0.00005 0.00504 0.00347 0.00851 0.92519 D22 0.95261 -0.00003 0.00581 0.00214 0.00795 0.96057 D23 -1.15140 0.00006 0.00564 0.00312 0.00876 -1.14264 D24 3.04875 0.00002 0.00590 0.00238 0.00828 3.05703 D25 3.04624 0.00003 0.00578 0.00086 0.00664 3.05288 D26 0.94223 0.00011 0.00561 0.00184 0.00745 0.94967 D27 -1.14081 0.00007 0.00587 0.00110 0.00697 -1.13384 D28 0.86380 -0.00001 -0.00983 0.01281 0.00299 0.86679 D29 -1.23260 -0.00021 -0.00994 0.01092 0.00098 -1.23163 D30 2.93312 0.00038 -0.00947 0.01411 0.00464 2.93776 D31 -1.08561 0.00022 0.00662 0.00831 0.01493 -1.07068 D32 -3.12117 0.00027 0.00622 0.00848 0.01470 -3.10648 D33 1.07530 0.00017 0.00586 0.00796 0.01383 1.08912 D34 1.05260 -0.00011 0.00359 0.00680 0.01039 1.06299 D35 -0.98297 -0.00006 0.00319 0.00696 0.01016 -0.97281 D36 -3.06968 -0.00015 0.00284 0.00644 0.00928 -3.06040 D37 3.05512 0.00004 0.00437 0.00759 0.01195 3.06707 D38 1.01955 0.00009 0.00397 0.00775 0.01172 1.03127 D39 -1.06716 -0.00001 0.00361 0.00723 0.01085 -1.05631 D40 -1.24068 -0.00013 -0.00138 0.00116 -0.00022 -1.24090 D41 0.92119 0.00003 0.00299 -0.00151 0.00148 0.92266 D42 3.00839 -0.00004 0.00049 0.00049 0.00098 3.00937 D43 0.93109 -0.00007 -0.00121 0.00029 -0.00092 0.93017 D44 3.09296 0.00010 0.00317 -0.00239 0.00078 3.09373 D45 -1.10302 0.00002 0.00066 -0.00038 0.00028 -1.10274 D46 2.94664 -0.00012 -0.00106 0.00047 -0.00059 2.94605 D47 -1.17468 0.00005 0.00331 -0.00221 0.00110 -1.17358 D48 0.91253 -0.00002 0.00081 -0.00020 0.00061 0.91313 D49 -1.27636 0.00011 -0.00280 0.00512 0.00233 -1.27403 D50 2.88259 0.00001 -0.00187 0.00388 0.00202 2.88461 D51 0.85725 -0.00001 -0.00412 0.00603 0.00191 0.85916 Item Value Threshold Converged? Maximum Force 0.002180 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.058048 0.001800 NO RMS Displacement 0.015686 0.001200 NO Predicted change in Energy=-3.641509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.902065 -1.101031 1.435004 2 6 0 -2.994505 -0.602620 0.466861 3 1 0 -3.329667 -1.344835 -0.257711 4 1 0 -3.756479 0.171795 0.548024 5 6 0 -1.663331 0.015148 0.046216 6 6 0 -0.574488 -1.069863 0.050292 7 1 0 -0.942656 -1.921433 -0.526057 8 1 0 -0.462461 -1.426850 1.079535 9 6 0 0.797244 -0.688187 -0.501049 10 1 0 0.720263 -0.400663 -1.550837 11 1 0 1.438768 -1.569609 -0.461419 12 6 0 1.495604 0.415008 0.270117 13 1 0 1.034679 1.388305 0.129921 14 1 0 1.552702 0.192374 1.335329 15 6 0 -1.796595 0.686392 -1.312469 16 1 0 -1.971811 -0.055788 -2.091407 17 1 0 -0.895172 1.243780 -1.562540 18 1 0 -2.631117 1.386072 -1.302325 19 8 0 -1.318616 1.064924 0.956458 20 1 0 -1.401098 0.734267 1.851885 21 8 0 2.851334 0.586306 -0.210225 22 8 0 3.625580 -0.388770 0.165309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092821 0.000000 3 H 1.762829 1.090056 0.000000 4 H 1.771114 1.089454 1.769617 0.000000 5 C 2.170034 1.526631 2.172234 2.158151 0.000000 6 C 2.708507 2.499665 2.785944 3.451741 1.537155 7 H 2.891038 2.633484 2.470283 3.667814 2.144112 8 H 2.486801 2.732392 3.164778 3.699828 2.142241 9 C 4.195668 3.914273 4.185905 4.751476 2.616985 10 H 4.746263 4.232185 4.354948 4.977363 2.899137 11 H 4.760128 4.631488 4.778075 5.571540 3.520252 12 C 4.795292 4.608184 5.163225 5.265051 3.192005 13 H 4.837146 4.506843 5.164090 4.960837 3.028502 14 H 4.639804 4.697163 5.360813 5.367279 3.469307 15 C 3.459125 2.502510 2.754761 2.750888 1.521299 16 H 3.793873 2.808854 2.620659 3.194280 2.160930 17 H 4.302445 3.454687 3.785535 3.713585 2.165110 18 H 3.708378 2.686442 3.006168 2.482882 2.152813 19 O 2.725376 2.414335 3.365334 2.628245 1.431572 20 H 2.407282 2.498900 3.534464 2.750318 1.961208 21 O 6.217353 6.003818 6.475827 6.664079 4.557871 22 O 6.688018 6.630398 7.033382 7.413197 5.305649 6 7 8 9 10 6 C 0.000000 7 H 1.092199 0.000000 8 H 1.095140 1.747319 0.000000 9 C 1.526861 2.132786 2.151913 0.000000 10 H 2.165138 2.475523 3.061168 1.091169 0.000000 11 H 2.136538 2.408140 2.451447 1.090884 1.752003 12 C 2.557039 3.469577 2.807423 1.516391 2.140641 13 H 2.939107 3.910822 3.326905 2.183190 2.474715 14 H 2.787382 3.762944 2.597730 2.172185 3.061797 15 C 2.536748 2.854542 3.459391 3.045632 2.751923 16 H 2.750951 2.643882 3.769989 3.255277 2.767384 17 H 2.838487 3.330935 3.781543 2.779124 2.305203 18 H 3.477198 3.793822 4.276547 4.086350 3.806038 19 O 2.435606 3.355224 2.637629 3.110401 3.548450 20 H 2.680280 3.594095 2.479514 3.520281 4.167343 21 O 3.814056 4.558823 4.086260 2.434789 2.704221 22 O 4.256487 4.867835 4.315727 2.921158 3.374339 11 12 13 14 15 11 H 0.000000 12 C 2.115911 0.000000 13 H 3.043391 1.086009 0.000000 14 H 2.519100 1.089726 1.775277 0.000000 15 C 4.035022 3.662896 3.254118 4.297986 0.000000 16 H 4.071924 4.221541 4.007329 4.922021 1.090081 17 H 3.817709 3.124309 2.570921 3.936393 1.088936 18 H 5.099719 4.521655 3.935656 5.087875 1.089074 19 O 4.068699 2.968719 2.515101 3.024790 2.349421 20 H 4.327130 3.315841 3.053839 3.047197 3.189333 21 O 2.589674 1.448473 2.014730 2.056785 4.777887 22 O 2.563067 2.278999 3.141976 2.450203 5.721868 16 17 18 19 20 16 H 0.000000 17 H 1.768539 0.000000 18 H 1.770959 1.761097 0.000000 19 O 3.312422 2.560595 2.632090 0.000000 20 H 4.061951 3.489106 3.447730 0.958085 0.000000 21 O 5.216690 4.036995 5.647085 4.356456 4.728358 22 O 6.044371 5.107629 6.667103 5.213848 5.419708 21 22 21 O 0.000000 22 O 1.300483 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 -2.913486 1.138949 -1.359778 2 6 0 -2.992656 0.604655 -0.409767 3 1 0 -3.322569 1.318006 0.345554 4 1 0 -3.752244 -0.169757 -0.510885 5 6 0 -1.654129 -0.022062 -0.027441 6 6 0 -0.569990 1.067398 -0.003711 7 1 0 -0.935076 1.895356 0.607922 8 1 0 -0.471342 1.462717 -1.020236 9 6 0 0.809605 0.671964 0.517494 10 1 0 0.745944 0.345463 1.556722 11 1 0 1.446907 1.557216 0.503241 12 6 0 1.503673 -0.398707 -0.301880 13 1 0 1.048502 -1.378651 -0.192592 14 1 0 1.547548 -0.136573 -1.358698 15 6 0 -1.768889 -0.743700 1.306883 16 1 0 -1.938241 -0.031652 2.114710 17 1 0 -0.862300 -1.305766 1.525883 18 1 0 -2.600515 -1.446391 1.280322 19 8 0 -1.315507 -1.035850 -0.979790 20 1 0 -1.409700 -0.672693 -1.861364 21 8 0 2.865561 -0.581358 0.156351 22 8 0 3.631307 0.410520 -0.191594 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6550769 0.7189886 0.7066508 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 490.6166998653 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 = 490.6013986897 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001098 -0.001473 -0.000262 Ang= -0.21 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) = -462.046014262 A.U. after 14 cycles NFock= 14 Conv=0.54D-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 0.000027868 0.000016707 0.000050573 2 6 0.000062800 0.000023410 0.000011415 3 1 0.000027442 -0.000028553 -0.000068054 4 1 -0.000024738 0.000079629 -0.000001535 5 6 0.000111797 0.000047216 0.000053971 6 6 -0.000019745 -0.000058528 0.000037440 7 1 -0.000010704 -0.000044387 -0.000029213 8 1 -0.000020525 -0.000042797 0.000077710 9 6 0.000031448 -0.000031212 -0.000022467 10 1 0.000059199 0.000004285 0.000001174 11 1 0.000054380 -0.000029926 0.000003375 12 6 -0.000027666 -0.000071244 -0.000077191 13 1 -0.000070727 0.000044118 -0.000029378 14 1 0.000008923 -0.000075253 0.000129641 15 6 0.000014982 0.000057104 0.000039840 16 1 -0.000033930 -0.000065001 -0.000022533 17 1 0.000003779 0.000049964 0.000022498 18 1 -0.000063168 0.000036085 0.000013995 19 8 -0.000162330 0.000173414 -0.000319776 20 1 0.000076970 -0.000193152 0.000171689 21 8 -0.000401047 0.000750765 -0.000309628 22 8 0.000354994 -0.000642642 0.000266456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750765 RMS 0.000164626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770817 RMS 0.000101058 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= -3.60D-05 DEPred=-3.64D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 8.7387D-01 2.3343D-01 Trust test= 9.89D-01 RLast= 7.78D-02 DXMaxT set to 5.20D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00276 0.00288 0.00371 0.00409 0.00594 Eigenvalues --- 0.00780 0.00917 0.03325 0.03508 0.04414 Eigenvalues --- 0.04710 0.04885 0.05070 0.05259 0.05499 Eigenvalues --- 0.05569 0.05579 0.05652 0.06060 0.07053 Eigenvalues --- 0.08616 0.09062 0.11684 0.12405 0.12746 Eigenvalues --- 0.13782 0.15913 0.15993 0.15995 0.16000 Eigenvalues --- 0.16000 0.16011 0.16153 0.16597 0.17005 Eigenvalues --- 0.21920 0.23108 0.24642 0.25400 0.28391 Eigenvalues --- 0.29205 0.29453 0.30183 0.31987 0.33569 Eigenvalues --- 0.33911 0.33951 0.34054 0.34157 0.34223 Eigenvalues --- 0.34267 0.34307 0.34353 0.34403 0.34709 Eigenvalues --- 0.34914 0.37355 0.38742 0.52762 0.55529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.17729270D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87340 0.06109 0.00586 0.05965 Iteration 1 RMS(Cart)= 0.00333620 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06513 0.00004 -0.00006 0.00028 0.00022 2.06535 R2 2.05991 0.00006 -0.00004 0.00032 0.00028 2.06019 R3 2.05877 0.00007 -0.00005 0.00036 0.00031 2.05908 R4 2.88492 -0.00012 -0.00041 0.00030 -0.00011 2.88481 R5 2.90480 0.00011 -0.00044 0.00096 0.00053 2.90533 R6 2.87484 -0.00001 -0.00031 0.00048 0.00017 2.87501 R7 2.70528 -0.00013 0.00026 -0.00042 -0.00016 2.70512 R8 2.06396 0.00005 -0.00003 0.00030 0.00027 2.06422 R9 2.06951 0.00009 -0.00009 0.00049 0.00040 2.06991 R10 2.88535 0.00001 -0.00019 0.00053 0.00034 2.88569 R11 2.06201 0.00000 -0.00010 0.00025 0.00015 2.06217 R12 2.06147 0.00006 -0.00006 0.00036 0.00030 2.06177 R13 2.86556 -0.00007 -0.00033 0.00038 0.00004 2.86561 R14 2.05226 0.00007 -0.00008 0.00034 0.00026 2.05252 R15 2.05928 0.00014 -0.00011 0.00066 0.00055 2.05983 R16 2.73722 -0.00002 0.00031 -0.00022 0.00010 2.73731 R17 2.05995 0.00007 -0.00004 0.00033 0.00029 2.06024 R18 2.05779 0.00002 -0.00007 0.00029 0.00022 2.05801 R19 2.05805 0.00007 -0.00006 0.00038 0.00032 2.05837 R20 1.81052 0.00022 -0.00005 0.00065 0.00059 1.81111 R21 2.45756 0.00077 0.00045 0.00105 0.00150 2.45905 A1 1.88004 0.00005 0.00004 0.00034 0.00039 1.88043 A2 1.89374 0.00003 0.00010 -0.00004 0.00007 1.89380 A3 1.93360 -0.00003 -0.00008 0.00005 -0.00004 1.93357 A4 1.89491 0.00005 0.00006 0.00016 0.00022 1.89514 A5 1.93958 -0.00006 -0.00013 -0.00012 -0.00025 1.93934 A6 1.92063 -0.00004 0.00001 -0.00038 -0.00037 1.92027 A7 1.90847 -0.00006 0.00004 -0.00023 -0.00020 1.90828 A8 1.92650 -0.00004 0.00012 -0.00034 -0.00022 1.92628 A9 1.90870 0.00001 -0.00014 -0.00028 -0.00042 1.90828 A10 1.95613 0.00013 0.00023 0.00050 0.00073 1.95686 A11 1.92341 0.00001 -0.00014 0.00060 0.00046 1.92387 A12 1.83942 -0.00005 -0.00012 -0.00026 -0.00038 1.83904 A13 1.88617 0.00006 0.00014 0.00017 0.00031 1.88647 A14 1.88078 0.00000 -0.00005 -0.00012 -0.00018 1.88060 A15 2.04764 -0.00010 -0.00019 -0.00030 -0.00049 2.04715 A16 1.85071 -0.00002 0.00014 -0.00022 -0.00007 1.85063 A17 1.88304 0.00004 0.00000 0.00024 0.00024 1.88328 A18 1.90599 0.00003 0.00000 0.00023 0.00023 1.90622 A19 1.92825 0.00012 0.00014 0.00025 0.00038 1.92863 A20 1.88939 0.00010 0.00000 0.00057 0.00056 1.88996 A21 1.99542 -0.00028 -0.00028 -0.00057 -0.00085 1.99457 A22 1.86434 -0.00005 0.00012 -0.00009 0.00002 1.86436 A23 1.90716 0.00004 -0.00012 -0.00031 -0.00042 1.90674 A24 1.87393 0.00008 0.00018 0.00019 0.00037 1.87430 A25 1.97240 -0.00004 -0.00002 -0.00006 -0.00009 1.97231 A26 1.95262 -0.00005 0.00011 -0.00048 -0.00036 1.95225 A27 1.92671 0.00003 -0.00034 0.00041 0.00007 1.92677 A28 1.90872 0.00004 0.00050 -0.00024 0.00026 1.90898 A29 1.82188 0.00001 -0.00009 0.00022 0.00013 1.82201 A30 1.87473 0.00001 -0.00018 0.00021 0.00003 1.87477 A31 1.93035 -0.00004 -0.00003 -0.00014 -0.00017 1.93018 A32 1.93739 0.00001 -0.00007 0.00007 0.00000 1.93739 A33 1.92013 -0.00002 -0.00021 0.00008 -0.00013 1.92001 A34 1.89385 0.00004 0.00013 0.00026 0.00039 1.89424 A35 1.89748 0.00002 0.00011 -0.00016 -0.00005 1.89743 A36 1.88347 0.00000 0.00007 -0.00011 -0.00004 1.88343 A37 1.89699 -0.00016 -0.00055 -0.00027 -0.00083 1.89616 A38 1.95282 -0.00032 -0.00078 -0.00041 -0.00119 1.95163 D1 0.96571 -0.00003 0.00052 0.00209 0.00261 0.96832 D2 3.12536 0.00007 0.00091 0.00233 0.00325 3.12861 D3 -1.14182 -0.00001 0.00075 0.00167 0.00242 -1.13940 D4 -1.12373 -0.00004 0.00060 0.00171 0.00231 -1.12142 D5 1.03592 0.00006 0.00100 0.00195 0.00295 1.03887 D6 3.05192 -0.00002 0.00084 0.00129 0.00212 3.05404 D7 3.05992 -0.00003 0.00060 0.00183 0.00243 3.06235 D8 -1.06361 0.00006 0.00100 0.00207 0.00307 -1.06054 D9 0.95238 -0.00002 0.00083 0.00141 0.00224 0.95463 D10 0.88682 0.00001 0.00213 -0.00124 0.00090 0.88771 D11 -1.10605 0.00001 0.00193 -0.00101 0.00092 -1.10513 D12 3.01887 0.00004 0.00211 -0.00099 0.00112 3.01998 D13 -1.25527 0.00002 0.00180 -0.00098 0.00082 -1.25445 D14 3.03505 0.00002 0.00159 -0.00075 0.00085 3.03589 D15 0.87678 0.00005 0.00177 -0.00073 0.00104 0.87782 D16 2.98537 0.00000 0.00190 -0.00135 0.00054 2.98591 D17 0.99250 0.00000 0.00169 -0.00112 0.00057 0.99307 D18 -1.16577 0.00003 0.00187 -0.00111 0.00076 -1.16500 D19 -1.17127 0.00000 0.00030 -0.00132 -0.00102 -1.17230 D20 3.00871 -0.00003 0.00020 -0.00160 -0.00141 3.00730 D21 0.92519 -0.00002 0.00028 -0.00156 -0.00128 0.92391 D22 0.96057 -0.00001 0.00059 -0.00152 -0.00093 0.95964 D23 -1.14264 -0.00004 0.00049 -0.00180 -0.00131 -1.14395 D24 3.05703 -0.00003 0.00057 -0.00175 -0.00118 3.05585 D25 3.05288 0.00004 0.00047 -0.00068 -0.00020 3.05268 D26 0.94967 0.00001 0.00037 -0.00096 -0.00059 0.94909 D27 -1.13384 0.00002 0.00046 -0.00091 -0.00046 -1.13429 D28 0.86679 0.00008 -0.00228 0.00915 0.00687 0.87366 D29 -1.23163 0.00014 -0.00215 0.00924 0.00709 -1.22454 D30 2.93776 0.00001 -0.00228 0.00847 0.00619 2.94395 D31 -1.07068 -0.00001 -0.00022 -0.00458 -0.00479 -1.07547 D32 -3.10648 -0.00007 -0.00043 -0.00493 -0.00536 -3.11184 D33 1.08912 -0.00007 -0.00047 -0.00521 -0.00569 1.08344 D34 1.06299 0.00003 -0.00017 -0.00437 -0.00453 1.05845 D35 -0.97281 -0.00003 -0.00038 -0.00472 -0.00511 -0.97792 D36 -3.06040 -0.00003 -0.00043 -0.00501 -0.00543 -3.06583 D37 3.06707 0.00004 0.00000 -0.00438 -0.00438 3.06270 D38 1.03127 -0.00002 -0.00021 -0.00474 -0.00495 1.02632 D39 -1.05631 -0.00002 -0.00026 -0.00502 -0.00527 -1.06159 D40 -1.24090 0.00003 0.00033 0.00160 0.00193 -1.23896 D41 0.92266 0.00001 0.00107 0.00086 0.00193 0.92459 D42 3.00937 0.00002 0.00069 0.00109 0.00178 3.01115 D43 0.93017 0.00001 0.00021 0.00127 0.00148 0.93166 D44 3.09373 0.00000 0.00095 0.00053 0.00148 3.09521 D45 -1.10274 0.00000 0.00057 0.00076 0.00133 -1.10141 D46 2.94605 0.00002 0.00039 0.00111 0.00149 2.94754 D47 -1.17358 0.00001 0.00112 0.00037 0.00149 -1.17209 D48 0.91313 0.00001 0.00074 0.00059 0.00134 0.91447 D49 -1.27403 0.00002 -0.00085 0.00308 0.00222 -1.27181 D50 2.88461 0.00004 -0.00059 0.00280 0.00221 2.88682 D51 0.85916 -0.00001 -0.00104 0.00288 0.00184 0.86100 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.013767 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-3.274400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.902605 -1.098470 1.436009 2 6 0 -2.994046 -0.601557 0.466870 3 1 0 -3.329003 -1.344618 -0.257154 4 1 0 -3.755469 0.173820 0.546229 5 6 0 -1.662249 0.014776 0.046296 6 6 0 -0.574782 -1.072010 0.049499 7 1 0 -0.943698 -1.922613 -0.528066 8 1 0 -0.463841 -1.430385 1.078603 9 6 0 0.797735 -0.690822 -0.500728 10 1 0 0.722668 -0.406182 -1.551524 11 1 0 1.440563 -1.571308 -0.457289 12 6 0 1.492512 0.415956 0.268584 13 1 0 1.029143 1.387835 0.125567 14 1 0 1.548899 0.195553 1.334596 15 6 0 -1.795573 0.687780 -1.311614 16 1 0 -1.971315 -0.053610 -2.091400 17 1 0 -0.894028 1.245471 -1.561084 18 1 0 -2.630112 1.387686 -1.300350 19 8 0 -1.316628 1.063542 0.957225 20 1 0 -1.393812 0.729713 1.852282 21 8 0 2.848427 0.589508 -0.210575 22 8 0 3.623327 -0.385343 0.166934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092938 0.000000 3 H 1.763293 1.090205 0.000000 4 H 1.771385 1.089621 1.770015 0.000000 5 C 2.170047 1.526575 2.172119 2.157962 0.000000 6 C 2.709589 2.499673 2.784616 3.451899 1.537433 7 H 2.893807 2.634200 2.469240 3.668132 2.144686 8 H 2.487062 2.731870 3.162397 3.700231 2.142505 9 C 4.196385 3.914310 4.185301 4.751357 2.616988 10 H 4.748392 4.233917 4.355697 4.979024 2.901390 11 H 4.761435 4.632520 4.779142 5.572367 3.520895 12 C 4.793060 4.604764 5.159751 5.260895 3.187926 13 H 4.832972 4.501135 5.158121 4.954120 3.022444 14 H 4.636882 4.693259 5.357212 5.362678 3.464660 15 C 3.459138 2.502345 2.755709 2.748986 1.521390 16 H 3.794950 2.809087 2.621922 3.192493 2.161005 17 H 4.302442 3.454589 3.786542 3.711745 2.165282 18 H 3.707139 2.685629 3.007024 2.479869 2.152927 19 O 2.723758 2.413863 3.365057 2.628397 1.431488 20 H 2.406656 2.500479 3.535185 2.755397 1.960811 21 O 6.215697 6.001005 6.473303 6.660104 4.554393 22 O 6.686322 6.627695 7.030999 7.409667 5.302072 6 7 8 9 10 6 C 0.000000 7 H 1.092339 0.000000 8 H 1.095352 1.747551 0.000000 9 C 1.527042 2.133225 2.152397 0.000000 10 H 2.165636 2.474633 3.061759 1.091251 0.000000 11 H 2.137229 2.411043 2.450628 1.091041 1.752211 12 C 2.556510 3.469679 2.809345 1.516414 2.140413 13 H 2.937550 3.908760 3.328610 2.183256 2.474886 14 H 2.787151 3.764197 2.600063 2.172169 3.061769 15 C 2.537680 2.855483 3.460241 3.046855 2.756056 16 H 2.751526 2.644462 3.770531 3.256366 2.770076 17 H 2.840179 3.332619 3.783281 2.781303 2.311224 18 H 3.478014 3.794534 4.277110 4.087753 3.810798 19 O 2.436162 3.355933 2.638494 3.110297 3.551428 20 H 2.677134 3.592143 2.475773 3.515317 4.166011 21 O 3.814006 4.559799 4.088162 2.434906 2.703404 22 O 4.255517 4.868670 4.316040 2.919428 3.371551 11 12 13 14 15 11 H 0.000000 12 C 2.116319 0.000000 13 H 3.043931 1.086146 0.000000 14 H 2.518806 1.090017 1.775790 0.000000 15 C 4.038059 3.658199 3.245703 4.293041 0.000000 16 H 4.076106 4.217596 3.999432 4.918479 1.090234 17 H 3.821377 3.119512 2.561961 3.931308 1.089054 18 H 5.102626 4.516839 3.927262 5.082150 1.089243 19 O 4.067602 2.963926 2.509873 3.017790 2.349088 20 H 4.320012 3.307176 3.047193 3.035272 3.189578 21 O 2.590767 1.448523 2.014972 2.057067 4.773749 22 O 2.561372 2.278769 3.142556 2.450332 5.718582 16 17 18 19 20 16 H 0.000000 17 H 1.769010 0.000000 18 H 1.771187 1.761305 0.000000 19 O 3.312213 2.559994 2.631911 0.000000 20 H 4.061986 3.488102 3.449703 0.958398 0.000000 21 O 5.213542 4.032385 5.642613 4.351568 4.719283 22 O 6.042362 5.104125 6.663486 5.208357 5.408830 21 22 21 O 0.000000 22 O 1.301275 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 -2.914214 1.138346 -1.358348 2 6 0 -2.992150 0.603396 -0.408470 3 1 0 -3.322246 1.315795 0.347884 4 1 0 -3.750775 -0.172196 -0.509554 5 6 0 -1.652711 -0.022057 -0.027492 6 6 0 -0.570484 1.069615 -0.000379 7 1 0 -0.936730 1.895032 0.614240 8 1 0 -0.473087 1.468585 -1.015825 9 6 0 0.810057 0.674255 0.518905 10 1 0 0.748433 0.348299 1.558513 11 1 0 1.448187 1.559071 0.502758 12 6 0 1.501136 -0.397947 -0.301036 13 1 0 1.044028 -1.377058 -0.191009 14 1 0 1.544209 -0.135678 -1.358153 15 6 0 -1.767223 -0.748403 1.304401 16 1 0 -1.937467 -0.039037 2.114602 17 1 0 -0.860248 -1.310779 1.521587 18 1 0 -2.598530 -1.451626 1.275143 19 8 0 -1.312663 -1.032548 -0.982705 20 1 0 -1.401718 -0.664326 -1.863050 21 8 0 2.863280 -0.583135 0.155571 22 8 0 3.629183 0.409736 -0.192162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6527981 0.7198912 0.7074145 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 490.6854323612 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 = 490.6701204933 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001155 0.000002 -0.000073 Ang= -0.13 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) = -462.046017502 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 0.000007804 0.000029874 -0.000037799 2 6 -0.000039470 0.000009514 -0.000021241 3 1 0.000018373 0.000025502 0.000018918 4 1 0.000033325 -0.000030944 0.000016803 5 6 0.000042968 0.000001334 0.000006032 6 6 -0.000008442 0.000014290 -0.000009443 7 1 0.000011370 0.000045123 0.000029376 8 1 -0.000004621 0.000015758 -0.000042537 9 6 0.000000673 -0.000013179 0.000002405 10 1 -0.000015392 -0.000010091 0.000036941 11 1 -0.000029435 0.000058484 0.000004003 12 6 0.000057116 -0.000034889 0.000006808 13 1 0.000012948 -0.000051713 0.000015737 14 1 0.000007917 0.000022197 -0.000049308 15 6 0.000034790 -0.000015520 -0.000017090 16 1 -0.000004641 0.000025902 0.000028255 17 1 -0.000047510 -0.000029216 0.000002811 18 1 0.000031778 -0.000031243 0.000015283 19 8 -0.000162428 -0.000021962 0.000040101 20 1 0.000090353 -0.000012513 -0.000072668 21 8 -0.000098024 0.000071982 0.000004411 22 8 0.000060550 -0.000068691 0.000022202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162428 RMS 0.000040199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097674 RMS 0.000029548 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= -3.24D-06 DEPred=-3.27D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.7387D-01 6.6529D-02 Trust test= 9.90D-01 RLast= 2.22D-02 DXMaxT set to 5.20D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00328 0.00397 0.00401 0.00541 Eigenvalues --- 0.00592 0.00848 0.03336 0.03547 0.04434 Eigenvalues --- 0.04715 0.04894 0.05068 0.05253 0.05504 Eigenvalues --- 0.05570 0.05574 0.05651 0.06077 0.07027 Eigenvalues --- 0.08619 0.09054 0.11709 0.12474 0.12818 Eigenvalues --- 0.13800 0.15861 0.15977 0.16000 0.16000 Eigenvalues --- 0.16004 0.16026 0.16172 0.16661 0.17028 Eigenvalues --- 0.21923 0.22980 0.24532 0.27668 0.28355 Eigenvalues --- 0.29252 0.29579 0.30295 0.31993 0.33715 Eigenvalues --- 0.33950 0.34010 0.34142 0.34218 0.34260 Eigenvalues --- 0.34310 0.34350 0.34398 0.34470 0.34893 Eigenvalues --- 0.36982 0.38294 0.38953 0.51506 0.55173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.00559805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03003 0.04150 -0.02718 -0.03992 -0.00442 Iteration 1 RMS(Cart)= 0.00356071 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06535 -0.00005 0.00006 -0.00010 -0.00004 2.06531 R2 2.06019 -0.00004 0.00007 -0.00005 0.00002 2.06021 R3 2.05908 -0.00004 0.00006 -0.00005 0.00001 2.05909 R4 2.88481 -0.00004 0.00019 -0.00028 -0.00008 2.88473 R5 2.90533 -0.00004 0.00006 0.00006 0.00012 2.90545 R6 2.87501 -0.00005 0.00011 -0.00017 -0.00006 2.87495 R7 2.70512 -0.00006 -0.00005 -0.00041 -0.00046 2.70466 R8 2.06422 -0.00005 0.00006 -0.00011 -0.00006 2.06417 R9 2.06991 -0.00005 0.00008 -0.00002 0.00007 2.06998 R10 2.88569 -0.00003 0.00002 0.00001 0.00003 2.88572 R11 2.06217 -0.00004 0.00009 -0.00010 -0.00001 2.06215 R12 2.06177 -0.00006 0.00008 -0.00013 -0.00005 2.06172 R13 2.86561 -0.00003 0.00014 -0.00015 -0.00001 2.86560 R14 2.05252 -0.00005 0.00008 -0.00011 -0.00003 2.05249 R15 2.05983 -0.00005 0.00010 0.00003 0.00013 2.05997 R16 2.73731 -0.00004 -0.00008 -0.00027 -0.00034 2.73697 R17 2.06024 -0.00004 0.00006 -0.00004 0.00001 2.06026 R18 2.05801 -0.00005 0.00008 -0.00012 -0.00004 2.05798 R19 2.05837 -0.00004 0.00007 -0.00005 0.00002 2.05839 R20 1.81111 -0.00007 0.00010 0.00002 0.00011 1.81122 R21 2.45905 0.00009 0.00002 0.00051 0.00053 2.45959 A1 1.88043 0.00001 0.00000 0.00026 0.00027 1.88070 A2 1.89380 0.00000 -0.00003 -0.00006 -0.00009 1.89372 A3 1.93357 -0.00002 0.00005 -0.00022 -0.00016 1.93340 A4 1.89514 0.00001 -0.00001 0.00025 0.00023 1.89537 A5 1.93934 -0.00001 0.00006 -0.00012 -0.00007 1.93927 A6 1.92027 0.00001 -0.00007 -0.00010 -0.00017 1.92010 A7 1.90828 0.00000 0.00006 -0.00026 -0.00021 1.90807 A8 1.92628 0.00000 0.00005 -0.00029 -0.00025 1.92603 A9 1.90828 -0.00002 0.00019 -0.00045 -0.00026 1.90802 A10 1.95686 0.00000 -0.00021 0.00030 0.00008 1.95694 A11 1.92387 0.00002 -0.00003 0.00059 0.00056 1.92444 A12 1.83904 0.00001 -0.00005 0.00012 0.00007 1.83911 A13 1.88647 -0.00005 0.00006 -0.00042 -0.00036 1.88611 A14 1.88060 -0.00001 0.00007 0.00006 0.00013 1.88074 A15 2.04715 0.00010 -0.00032 0.00048 0.00015 2.04730 A16 1.85063 0.00001 0.00004 -0.00016 -0.00012 1.85051 A17 1.88328 -0.00001 0.00011 -0.00012 -0.00001 1.88327 A18 1.90622 -0.00004 0.00008 0.00009 0.00017 1.90639 A19 1.92863 -0.00004 -0.00005 0.00005 -0.00001 1.92862 A20 1.88996 0.00000 0.00009 0.00009 0.00018 1.89014 A21 1.99457 0.00006 -0.00013 0.00009 -0.00004 1.99452 A22 1.86436 0.00001 0.00004 -0.00001 0.00003 1.86440 A23 1.90674 0.00001 -0.00001 0.00013 0.00012 1.90686 A24 1.87430 -0.00004 0.00008 -0.00036 -0.00028 1.87402 A25 1.97231 -0.00001 0.00007 -0.00015 -0.00009 1.97223 A26 1.95225 0.00001 -0.00004 -0.00010 -0.00014 1.95211 A27 1.92677 0.00002 0.00008 0.00020 0.00028 1.92705 A28 1.90898 0.00000 -0.00014 -0.00003 -0.00017 1.90881 A29 1.82201 0.00000 -0.00007 0.00017 0.00010 1.82210 A30 1.87477 -0.00002 0.00011 -0.00006 0.00005 1.87482 A31 1.93018 0.00000 -0.00002 -0.00008 -0.00010 1.93008 A32 1.93739 0.00002 -0.00002 0.00014 0.00012 1.93751 A33 1.92001 -0.00003 0.00009 -0.00023 -0.00014 1.91986 A34 1.89424 0.00000 -0.00003 0.00020 0.00017 1.89441 A35 1.89743 0.00001 -0.00003 -0.00005 -0.00007 1.89735 A36 1.88343 0.00000 0.00002 0.00002 0.00003 1.88347 A37 1.89616 -0.00002 0.00009 -0.00043 -0.00034 1.89582 A38 1.95163 0.00001 -0.00002 -0.00030 -0.00032 1.95132 D1 0.96832 0.00001 0.00005 0.00040 0.00045 0.96877 D2 3.12861 0.00000 -0.00015 0.00040 0.00025 3.12886 D3 -1.13940 0.00000 -0.00007 0.00011 0.00005 -1.13936 D4 -1.12142 0.00001 -0.00003 0.00029 0.00026 -1.12116 D5 1.03887 0.00000 -0.00022 0.00029 0.00007 1.03893 D6 3.05404 0.00000 -0.00014 0.00001 -0.00014 3.05390 D7 3.06235 0.00000 0.00000 0.00013 0.00013 3.06248 D8 -1.06054 -0.00001 -0.00020 0.00013 -0.00007 -1.06061 D9 0.95463 -0.00001 -0.00012 -0.00016 -0.00027 0.95435 D10 0.88771 0.00000 0.00075 0.00076 0.00151 0.88922 D11 -1.10513 0.00002 0.00064 0.00113 0.00176 -1.10337 D12 3.01998 0.00001 0.00071 0.00060 0.00131 3.02130 D13 -1.25445 0.00001 0.00079 0.00112 0.00191 -1.25254 D14 3.03589 0.00003 0.00068 0.00149 0.00216 3.03806 D15 0.87782 0.00002 0.00075 0.00096 0.00171 0.87954 D16 2.98591 -0.00001 0.00100 0.00041 0.00140 2.98731 D17 0.99307 0.00000 0.00089 0.00077 0.00165 0.99473 D18 -1.16500 -0.00001 0.00096 0.00025 0.00120 -1.16380 D19 -1.17230 0.00001 0.00033 0.00054 0.00088 -1.17142 D20 3.00730 0.00000 0.00041 0.00025 0.00066 3.00796 D21 0.92391 0.00000 0.00035 0.00028 0.00063 0.92454 D22 0.95964 0.00000 0.00030 0.00020 0.00050 0.96014 D23 -1.14395 -0.00001 0.00037 -0.00009 0.00028 -1.14368 D24 3.05585 -0.00001 0.00031 -0.00006 0.00025 3.05610 D25 3.05268 0.00002 0.00011 0.00116 0.00127 3.05395 D26 0.94909 0.00002 0.00019 0.00087 0.00105 0.95014 D27 -1.13429 0.00001 0.00012 0.00090 0.00102 -1.13327 D28 0.87366 0.00005 0.00116 0.00820 0.00936 0.88302 D29 -1.22454 0.00006 0.00099 0.00844 0.00943 -1.21511 D30 2.94395 0.00005 0.00129 0.00769 0.00898 2.95293 D31 -1.07547 0.00002 0.00059 0.00372 0.00431 -1.07116 D32 -3.11184 0.00002 0.00051 0.00366 0.00417 -3.10767 D33 1.08344 0.00004 0.00043 0.00399 0.00443 1.08786 D34 1.05845 0.00000 0.00052 0.00341 0.00393 1.06238 D35 -0.97792 0.00001 0.00045 0.00334 0.00379 -0.97413 D36 -3.06583 0.00003 0.00037 0.00368 0.00405 -3.06178 D37 3.06270 -0.00001 0.00067 0.00320 0.00387 3.06657 D38 1.02632 0.00000 0.00060 0.00314 0.00373 1.03006 D39 -1.06159 0.00002 0.00051 0.00347 0.00399 -1.05760 D40 -1.23896 0.00001 0.00038 0.00106 0.00143 -1.23753 D41 0.92459 0.00000 0.00021 0.00081 0.00103 0.92562 D42 3.01115 0.00000 0.00038 0.00081 0.00118 3.01233 D43 0.93166 0.00001 0.00021 0.00128 0.00149 0.93314 D44 3.09521 0.00000 0.00004 0.00104 0.00108 3.09629 D45 -1.10141 0.00000 0.00020 0.00103 0.00124 -1.10018 D46 2.94754 0.00001 0.00029 0.00114 0.00143 2.94897 D47 -1.17209 0.00000 0.00013 0.00090 0.00103 -1.17106 D48 0.91447 0.00000 0.00029 0.00089 0.00118 0.91565 D49 -1.27181 0.00000 0.00044 0.00130 0.00173 -1.27008 D50 2.88682 0.00000 0.00036 0.00127 0.00163 2.88845 D51 0.86100 0.00001 0.00050 0.00125 0.00176 0.86276 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016285 0.001800 NO RMS Displacement 0.003561 0.001200 NO Predicted change in Energy=-1.247085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.901672 -1.096541 1.437084 2 6 0 -2.994082 -0.601478 0.467115 3 1 0 -3.328481 -1.346021 -0.255656 4 1 0 -3.756111 0.173398 0.545599 5 6 0 -1.663098 0.015522 0.045105 6 6 0 -0.574773 -1.070493 0.049376 7 1 0 -0.943006 -1.921345 -0.528201 8 1 0 -0.464307 -1.428733 1.078615 9 6 0 0.797829 -0.688748 -0.500292 10 1 0 0.722475 -0.400514 -1.550081 11 1 0 1.440024 -1.569817 -0.460091 12 6 0 1.494065 0.414673 0.272504 13 1 0 1.030644 1.387187 0.134185 14 1 0 1.551639 0.189881 1.337607 15 6 0 -1.797965 0.686200 -1.313767 16 1 0 -1.974225 -0.056634 -2.092069 17 1 0 -0.897000 1.243975 -1.565060 18 1 0 -2.632911 1.385638 -1.302784 19 8 0 -1.318689 1.065960 0.954179 20 1 0 -1.387321 0.730690 1.849459 21 8 0 2.849265 0.589945 -0.207503 22 8 0 3.623815 -0.388019 0.163588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092916 0.000000 3 H 1.763455 1.090214 0.000000 4 H 1.771315 1.089624 1.770173 0.000000 5 C 2.169874 1.526532 2.172040 2.157805 0.000000 6 C 2.709404 2.499507 2.784218 3.451726 1.537498 7 H 2.894653 2.634315 2.468961 3.668045 2.144450 8 H 2.485879 2.730942 3.160793 3.699581 2.142689 9 C 4.195953 3.914343 4.185486 4.751373 2.617177 10 H 4.747846 4.233469 4.356577 4.977849 2.899769 11 H 4.761678 4.632352 4.778129 5.572255 3.521064 12 C 4.791922 4.605855 5.161003 5.262808 3.190409 13 H 4.830068 4.501560 5.159881 4.955357 3.024177 14 H 4.636459 4.695485 5.358456 5.366540 3.469221 15 C 3.458832 2.502070 2.755359 2.748553 1.521358 16 H 3.794270 2.808271 2.620867 3.191446 2.160907 17 H 4.302278 3.454444 3.786122 3.711540 2.165326 18 H 3.706794 2.685446 3.007035 2.479441 2.152803 19 O 2.723131 2.413404 3.364613 2.627666 1.431242 20 H 2.408752 2.503443 3.537279 2.760759 1.960411 21 O 6.214674 6.001608 6.474166 6.661206 4.555786 22 O 6.686238 6.628292 7.030502 7.411102 5.303616 6 7 8 9 10 6 C 0.000000 7 H 1.092309 0.000000 8 H 1.095386 1.747477 0.000000 9 C 1.527056 2.133209 2.152560 0.000000 10 H 2.165638 2.476084 3.061981 1.091245 0.000000 11 H 2.137355 2.409781 2.452346 1.091015 1.752206 12 C 2.556481 3.469499 2.807701 1.516409 2.140490 13 H 2.936792 3.909020 3.325092 2.183179 2.475398 14 H 2.787420 3.763212 2.598274 2.172117 3.061833 15 C 2.537780 2.854358 3.460503 3.048010 2.754888 16 H 2.751756 2.643150 3.770377 3.258466 2.772037 17 H 2.840247 3.331133 3.784127 2.782373 2.308088 18 H 3.478053 3.793665 4.277217 4.088648 3.809213 19 O 2.436496 3.355977 2.639876 3.110327 3.547988 20 H 2.672975 3.589425 2.471692 3.508705 4.157852 21 O 3.814063 4.559687 4.087655 2.434989 2.703102 22 O 4.255227 4.866777 4.316608 2.918454 3.369658 11 12 13 14 15 11 H 0.000000 12 C 2.116085 0.000000 13 H 3.043786 1.086129 0.000000 14 H 2.518078 1.090088 1.775726 0.000000 15 C 4.037691 3.664347 3.254070 4.300693 0.000000 16 H 4.075557 4.224023 4.008748 4.924953 1.090241 17 H 3.821004 3.127552 2.573666 3.941120 1.089035 18 H 5.102317 4.522857 3.935291 5.090379 1.089251 19 O 4.069150 2.966554 2.508972 3.025444 2.348937 20 H 4.315117 3.299855 3.036397 3.031823 3.190080 21 O 2.591203 1.448341 2.014877 2.057000 4.778057 22 O 2.560189 2.278599 3.142732 2.450756 5.721208 16 17 18 19 20 16 H 0.000000 17 H 1.769106 0.000000 18 H 1.771154 1.761318 0.000000 19 O 3.312035 2.560484 2.631209 0.000000 20 H 4.062017 3.487523 3.452114 0.958458 0.000000 21 O 5.218784 4.037972 5.646859 4.352922 4.711641 22 O 6.044490 5.107779 6.666538 5.212239 5.404180 21 22 21 O 0.000000 22 O 1.301557 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 -2.912109 1.132587 -1.365217 2 6 0 -2.991610 0.603052 -0.412464 3 1 0 -3.321212 1.319940 0.339866 4 1 0 -3.751087 -0.172159 -0.510050 5 6 0 -1.653362 -0.022194 -0.027162 6 6 0 -0.569882 1.068435 -0.004802 7 1 0 -0.935386 1.896545 0.606573 8 1 0 -0.472388 1.463418 -1.021835 9 6 0 0.810374 0.673969 0.515958 10 1 0 0.747912 0.348385 1.555625 11 1 0 1.448248 1.558941 0.500016 12 6 0 1.502792 -0.398082 -0.303041 13 1 0 1.045164 -1.377069 -0.194245 14 1 0 1.547580 -0.135442 -1.360068 15 6 0 -1.770244 -0.741205 1.308463 16 1 0 -1.941094 -0.027242 2.114498 17 1 0 -0.864134 -1.303256 1.529962 18 1 0 -2.602212 -1.443762 1.281803 19 8 0 -1.314486 -1.038136 -0.976624 20 1 0 -1.394493 -0.671700 -1.858647 21 8 0 2.863977 -0.583822 0.155618 22 8 0 3.630110 0.410329 -0.188994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6537300 0.7194699 0.7069964 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 490.6418008761 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 = 490.6264938349 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001981 0.000136 0.000108 Ang= 0.23 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) = -462.046018555 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 -0.000009149 0.000013576 -0.000035387 2 6 -0.000064860 -0.000009097 -0.000018466 3 1 -0.000002402 0.000019685 0.000037070 4 1 0.000032627 -0.000049022 0.000011176 5 6 0.000013575 -0.000076451 -0.000056120 6 6 -0.000006577 0.000065610 -0.000037102 7 1 0.000009358 0.000030114 0.000029047 8 1 0.000008088 0.000010748 -0.000046258 9 6 0.000008172 -0.000016135 0.000017724 10 1 -0.000003985 -0.000015653 0.000042889 11 1 -0.000038497 0.000032600 -0.000001161 12 6 -0.000040811 0.000028559 0.000024292 13 1 -0.000007911 -0.000035292 -0.000023700 14 1 0.000015701 0.000004432 -0.000065431 15 6 0.000036351 -0.000004219 -0.000015404 16 1 0.000005365 0.000036683 0.000029399 17 1 -0.000028189 -0.000020081 0.000008928 18 1 0.000037224 -0.000030046 0.000010529 19 8 -0.000045990 0.000000707 0.000148844 20 1 0.000055891 0.000042170 -0.000093846 21 8 0.000066871 -0.000153407 0.000082831 22 8 -0.000040853 0.000124518 -0.000049853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153407 RMS 0.000046928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131259 RMS 0.000030852 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= -1.05D-06 DEPred=-1.25D-06 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.7387D-01 6.4289D-02 Trust test= 8.44D-01 RLast= 2.14D-02 DXMaxT set to 5.20D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00279 0.00296 0.00354 0.00429 0.00459 Eigenvalues --- 0.00681 0.00845 0.03336 0.03566 0.04458 Eigenvalues --- 0.04716 0.04887 0.05062 0.05278 0.05506 Eigenvalues --- 0.05560 0.05574 0.05657 0.06070 0.07145 Eigenvalues --- 0.08661 0.09063 0.11723 0.12522 0.12890 Eigenvalues --- 0.13850 0.15907 0.15992 0.16000 0.16001 Eigenvalues --- 0.16010 0.16034 0.16395 0.16652 0.17095 Eigenvalues --- 0.21935 0.23022 0.25125 0.27389 0.28495 Eigenvalues --- 0.29535 0.29580 0.30267 0.31493 0.33724 Eigenvalues --- 0.33950 0.34010 0.34152 0.34218 0.34261 Eigenvalues --- 0.34304 0.34351 0.34392 0.34557 0.34946 Eigenvalues --- 0.36676 0.37514 0.40131 0.54814 0.55464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.09569538D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99647 0.07822 -0.07864 0.00065 0.00330 Iteration 1 RMS(Cart)= 0.00206390 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06531 -0.00004 0.00001 -0.00010 -0.00009 2.06522 R2 2.06021 -0.00004 0.00002 -0.00008 -0.00006 2.06015 R3 2.05909 -0.00006 0.00002 -0.00013 -0.00011 2.05898 R4 2.88473 0.00005 -0.00002 0.00025 0.00023 2.88496 R5 2.90545 -0.00007 0.00004 -0.00014 -0.00010 2.90535 R6 2.87495 -0.00004 0.00001 -0.00008 -0.00008 2.87487 R7 2.70466 0.00007 -0.00001 -0.00013 -0.00014 2.70452 R8 2.06417 -0.00004 0.00002 -0.00013 -0.00011 2.06406 R9 2.06998 -0.00005 0.00003 -0.00007 -0.00004 2.06994 R10 2.88572 -0.00006 0.00003 -0.00020 -0.00018 2.88554 R11 2.06215 -0.00005 0.00001 -0.00009 -0.00008 2.06207 R12 2.06172 -0.00005 0.00002 -0.00012 -0.00010 2.06162 R13 2.86560 -0.00004 0.00000 -0.00006 -0.00006 2.86554 R14 2.05249 -0.00003 0.00001 -0.00004 -0.00002 2.05246 R15 2.05997 -0.00006 0.00004 -0.00007 -0.00004 2.05993 R16 2.73697 0.00001 0.00001 -0.00026 -0.00024 2.73673 R17 2.06026 -0.00005 0.00002 -0.00011 -0.00009 2.06017 R18 2.05798 -0.00004 0.00001 -0.00008 -0.00007 2.05791 R19 2.05839 -0.00005 0.00002 -0.00010 -0.00008 2.05831 R20 1.81122 -0.00011 0.00004 -0.00012 -0.00008 1.81114 R21 2.45959 -0.00013 0.00011 -0.00014 -0.00002 2.45956 A1 1.88070 -0.00001 0.00003 0.00000 0.00003 1.88073 A2 1.89372 -0.00001 0.00001 -0.00019 -0.00019 1.89353 A3 1.93340 0.00000 -0.00001 -0.00007 -0.00008 1.93333 A4 1.89537 -0.00001 0.00002 0.00007 0.00008 1.89545 A5 1.93927 0.00003 -0.00002 0.00020 0.00018 1.93945 A6 1.92010 0.00001 -0.00002 -0.00001 -0.00003 1.92007 A7 1.90807 0.00000 -0.00002 0.00001 -0.00001 1.90806 A8 1.92603 0.00002 -0.00002 0.00009 0.00007 1.92610 A9 1.90802 0.00000 -0.00004 0.00012 0.00007 1.90809 A10 1.95694 -0.00002 0.00007 -0.00025 -0.00018 1.95676 A11 1.92444 0.00000 0.00004 0.00010 0.00014 1.92458 A12 1.83911 0.00000 -0.00003 -0.00006 -0.00008 1.83903 A13 1.88611 -0.00001 0.00002 -0.00003 -0.00001 1.88610 A14 1.88074 -0.00002 -0.00002 -0.00003 -0.00004 1.88069 A15 2.04730 0.00005 -0.00001 0.00011 0.00010 2.04740 A16 1.85051 0.00001 -0.00001 -0.00011 -0.00012 1.85039 A17 1.88327 -0.00002 0.00001 0.00009 0.00010 1.88337 A18 1.90639 -0.00002 0.00001 -0.00005 -0.00004 1.90635 A19 1.92862 0.00000 0.00003 -0.00017 -0.00014 1.92849 A20 1.89014 -0.00001 0.00004 0.00010 0.00013 1.89027 A21 1.99452 0.00001 -0.00005 -0.00009 -0.00014 1.99438 A22 1.86440 0.00000 0.00000 0.00005 0.00005 1.86444 A23 1.90686 -0.00001 -0.00003 -0.00002 -0.00005 1.90681 A24 1.87402 0.00002 0.00002 0.00015 0.00017 1.87419 A25 1.97223 -0.00005 -0.00001 -0.00034 -0.00035 1.97188 A26 1.95211 0.00001 -0.00002 -0.00002 -0.00005 1.95206 A27 1.92705 0.00004 0.00000 0.00039 0.00039 1.92744 A28 1.90881 0.00002 0.00003 -0.00007 -0.00004 1.90877 A29 1.82210 0.00001 0.00002 0.00008 0.00010 1.82220 A30 1.87482 -0.00003 -0.00001 -0.00002 -0.00002 1.87479 A31 1.93008 0.00001 -0.00001 0.00003 0.00002 1.93010 A32 1.93751 0.00000 0.00000 0.00004 0.00004 1.93755 A33 1.91986 -0.00002 -0.00001 -0.00008 -0.00010 1.91977 A34 1.89441 0.00000 0.00003 0.00003 0.00006 1.89447 A35 1.89735 0.00000 0.00000 -0.00004 -0.00004 1.89731 A36 1.88347 0.00001 0.00000 0.00002 0.00001 1.88348 A37 1.89582 0.00004 -0.00007 0.00021 0.00015 1.89597 A38 1.95132 0.00011 -0.00009 0.00040 0.00031 1.95163 D1 0.96877 0.00000 0.00020 -0.00062 -0.00042 0.96836 D2 3.12886 0.00000 0.00026 -0.00087 -0.00060 3.12826 D3 -1.13936 0.00000 0.00019 -0.00082 -0.00063 -1.13998 D4 -1.12116 0.00001 0.00018 -0.00071 -0.00052 -1.12168 D5 1.03893 0.00000 0.00024 -0.00096 -0.00071 1.03822 D6 3.05390 0.00000 0.00018 -0.00091 -0.00073 3.05317 D7 3.06248 0.00000 0.00019 -0.00091 -0.00072 3.06176 D8 -1.06061 -0.00001 0.00025 -0.00116 -0.00091 -1.06152 D9 0.95435 -0.00001 0.00018 -0.00112 -0.00093 0.95342 D10 0.88922 -0.00001 -0.00004 -0.00158 -0.00161 0.88761 D11 -1.10337 0.00000 -0.00003 -0.00142 -0.00144 -1.10481 D12 3.02130 0.00000 -0.00002 -0.00140 -0.00142 3.01987 D13 -1.25254 -0.00002 -0.00004 -0.00153 -0.00157 -1.25411 D14 3.03806 -0.00002 -0.00003 -0.00137 -0.00140 3.03666 D15 0.87954 -0.00002 -0.00003 -0.00135 -0.00138 0.87815 D16 2.98731 -0.00001 -0.00008 -0.00136 -0.00144 2.98587 D17 0.99473 0.00000 -0.00007 -0.00120 -0.00127 0.99345 D18 -1.16380 0.00000 -0.00006 -0.00119 -0.00125 -1.16505 D19 -1.17142 0.00000 -0.00010 0.00098 0.00087 -1.17054 D20 3.00796 0.00000 -0.00014 0.00089 0.00076 3.00871 D21 0.92454 0.00000 -0.00012 0.00090 0.00077 0.92532 D22 0.96014 0.00001 -0.00009 0.00088 0.00079 0.96093 D23 -1.14368 0.00001 -0.00013 0.00079 0.00067 -1.14301 D24 3.05610 0.00001 -0.00011 0.00080 0.00069 3.05679 D25 3.05395 0.00000 -0.00002 0.00083 0.00080 3.05476 D26 0.95014 -0.00001 -0.00006 0.00074 0.00068 0.95083 D27 -1.13327 0.00000 -0.00004 0.00075 0.00070 -1.13257 D28 0.88302 0.00002 0.00042 0.00698 0.00740 0.89041 D29 -1.21511 0.00002 0.00045 0.00683 0.00727 -1.20784 D30 2.95293 0.00004 0.00036 0.00711 0.00746 2.96039 D31 -1.07116 -0.00001 -0.00041 -0.00122 -0.00164 -1.07280 D32 -3.10767 0.00000 -0.00045 -0.00125 -0.00170 -3.10937 D33 1.08786 -0.00002 -0.00047 -0.00145 -0.00192 1.08594 D34 1.06238 0.00000 -0.00039 -0.00111 -0.00151 1.06087 D35 -0.97413 0.00001 -0.00043 -0.00113 -0.00156 -0.97570 D36 -3.06178 -0.00001 -0.00045 -0.00134 -0.00179 -3.06357 D37 3.06657 -0.00001 -0.00039 -0.00123 -0.00162 3.06495 D38 1.03006 -0.00001 -0.00043 -0.00125 -0.00168 1.02838 D39 -1.05760 -0.00002 -0.00045 -0.00145 -0.00190 -1.05950 D40 -1.23753 0.00000 0.00011 0.00053 0.00064 -1.23689 D41 0.92562 0.00000 0.00012 0.00016 0.00028 0.92590 D42 3.01233 0.00000 0.00010 0.00038 0.00048 3.01281 D43 0.93314 0.00000 0.00009 0.00023 0.00032 0.93346 D44 3.09629 -0.00001 0.00010 -0.00014 -0.00004 3.09625 D45 -1.10018 -0.00001 0.00008 0.00008 0.00016 -1.10002 D46 2.94897 0.00000 0.00008 0.00036 0.00044 2.94941 D47 -1.17106 0.00000 0.00010 -0.00001 0.00008 -1.17098 D48 0.91565 0.00000 0.00007 0.00021 0.00028 0.91593 D49 -1.27008 -0.00002 0.00014 -0.00004 0.00010 -1.26998 D50 2.88845 0.00001 0.00014 0.00011 0.00025 2.88870 D51 0.86276 -0.00001 0.00010 0.00016 0.00026 0.86302 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009642 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-5.175663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.903061 -1.097678 1.435650 2 6 0 -2.994722 -0.601572 0.466196 3 1 0 -3.329154 -1.345132 -0.257523 4 1 0 -3.756347 0.173552 0.545310 5 6 0 -1.663109 0.015396 0.045683 6 6 0 -0.575145 -1.070904 0.050064 7 1 0 -0.943810 -1.921839 -0.527007 8 1 0 -0.464616 -1.428827 1.079383 9 6 0 0.797433 -0.689888 -0.499909 10 1 0 0.722141 -0.403585 -1.550186 11 1 0 1.439891 -1.570616 -0.457976 12 6 0 1.492902 0.415310 0.270974 13 1 0 1.028528 1.387092 0.130809 14 1 0 1.550343 0.192479 1.336476 15 6 0 -1.796502 0.686871 -1.312896 16 1 0 -1.973095 -0.055346 -2.091648 17 1 0 -0.894907 1.243919 -1.563383 18 1 0 -2.630771 1.387050 -1.301968 19 8 0 -1.319210 1.065231 0.955530 20 1 0 -1.382219 0.727770 1.850355 21 8 0 2.847982 0.590991 -0.208833 22 8 0 3.623561 -0.385550 0.163813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092870 0.000000 3 H 1.763413 1.090182 0.000000 4 H 1.771110 1.089564 1.770152 0.000000 5 C 2.169891 1.526654 2.172252 2.157843 0.000000 6 C 2.709199 2.499558 2.784669 3.451664 1.537444 7 H 2.893083 2.633590 2.468821 3.667546 2.144352 8 H 2.486484 2.731627 3.162262 3.699776 2.142593 9 C 4.195991 3.914281 4.185310 4.751307 2.617129 10 H 4.747534 4.233210 4.355512 4.978056 2.900303 11 H 4.761378 4.632379 4.778579 5.572217 3.521039 12 C 4.792713 4.605532 5.160493 5.261970 3.189215 13 H 4.830537 4.500423 5.158027 4.953738 3.022202 14 H 4.637580 4.695266 5.358599 5.365376 3.467533 15 C 3.458843 2.502196 2.755335 2.749076 1.521318 16 H 3.793828 2.807962 2.620393 3.191541 2.160851 17 H 4.302321 3.454599 3.786030 3.712158 2.165294 18 H 3.707097 2.685792 3.007228 2.480309 2.152665 19 O 2.723468 2.413508 3.364703 2.627358 1.431168 20 H 2.411888 2.506633 3.539863 2.765282 1.960413 21 O 6.215338 6.001255 6.473636 6.660342 4.554781 22 O 6.687413 6.628708 7.031257 7.410882 5.303168 6 7 8 9 10 6 C 0.000000 7 H 1.092252 0.000000 8 H 1.095364 1.747334 0.000000 9 C 1.526962 2.133158 2.152431 0.000000 10 H 2.165425 2.475355 3.061723 1.091201 0.000000 11 H 2.137332 2.410426 2.451677 1.090960 1.752156 12 C 2.556257 3.469381 2.808245 1.516377 2.140394 13 H 2.935989 3.907923 3.325458 2.182901 2.475105 14 H 2.787237 3.763470 2.598998 2.172039 3.061704 15 C 2.537548 2.854833 3.460216 3.047115 2.754807 16 H 2.751827 2.644111 3.770596 3.257622 2.771055 17 H 2.839695 3.331440 3.783244 2.781115 2.308524 18 H 3.477805 3.794094 4.276941 4.087732 3.809200 19 O 2.436509 3.355805 2.639317 3.111096 3.550091 20 H 2.669765 3.586709 2.467246 3.504907 4.155957 21 O 3.814017 4.559960 4.088089 2.435186 2.703259 22 O 4.255794 4.868089 4.317393 2.918929 3.369920 11 12 13 14 15 11 H 0.000000 12 C 2.116147 0.000000 13 H 3.043669 1.086117 0.000000 14 H 2.518086 1.090068 1.775676 0.000000 15 C 4.037497 3.660952 3.248906 4.297089 0.000000 16 H 4.075955 4.220976 4.003709 4.922202 1.090195 17 H 3.820316 3.122994 2.567175 3.936237 1.089000 18 H 5.102000 4.519193 3.929799 5.086266 1.089208 19 O 4.069192 2.966309 2.509110 3.023434 2.348771 20 H 4.309904 3.295208 3.033685 3.024984 3.190527 21 O 2.591782 1.448213 2.014832 2.056857 4.774870 22 O 2.561136 2.278720 3.142856 2.451017 5.719077 16 17 18 19 20 16 H 0.000000 17 H 1.769080 0.000000 18 H 1.771056 1.761264 0.000000 19 O 3.311881 2.560642 2.630600 0.000000 20 H 4.062240 3.486760 3.454081 0.958417 0.000000 21 O 5.215892 4.033651 5.643172 4.352716 4.706758 22 O 6.043070 5.104402 6.663880 5.211771 5.398308 21 22 21 O 0.000000 22 O 1.301545 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 -2.913928 1.135097 -1.361173 2 6 0 -2.992280 0.602913 -0.409855 3 1 0 -3.322010 1.317395 0.344659 4 1 0 -3.751089 -0.172641 -0.509227 5 6 0 -1.653104 -0.022386 -0.027388 6 6 0 -0.570392 1.068897 -0.003521 7 1 0 -0.936516 1.895941 0.608823 8 1 0 -0.473198 1.465311 -1.020001 9 6 0 0.810098 0.674792 0.516616 10 1 0 0.748037 0.349351 1.556307 11 1 0 1.447882 1.559754 0.500280 12 6 0 1.502008 -0.397471 -0.302474 13 1 0 1.043835 -1.376154 -0.193344 14 1 0 1.546346 -0.134985 -1.359538 15 6 0 -1.767959 -0.744461 1.306713 16 1 0 -1.939232 -0.032553 2.114412 17 1 0 -0.860973 -1.305783 1.526291 18 1 0 -2.598988 -1.448025 1.279067 19 8 0 -1.314570 -1.035976 -0.979371 20 1 0 -1.389284 -0.665888 -1.860288 21 8 0 2.863240 -0.583872 0.155371 22 8 0 3.629943 0.409784 -0.189352 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6537124 0.7196901 0.7071803 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 490.6754304064 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 = 490.6601163272 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000870 -0.000071 -0.000073 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046019138 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.000002731 0.000002137 -0.000013324 2 6 -0.000003185 0.000020022 0.000000647 3 1 0.000002224 0.000007748 0.000013408 4 1 0.000012517 -0.000019840 0.000000709 5 6 -0.000020351 -0.000116345 -0.000083328 6 6 -0.000018207 0.000047395 0.000007774 7 1 0.000006909 0.000005170 0.000008082 8 1 0.000006130 -0.000003481 -0.000019417 9 6 0.000041882 0.000009345 -0.000002206 10 1 0.000002928 -0.000007260 0.000012829 11 1 -0.000020521 0.000002195 -0.000001651 12 6 -0.000070793 0.000004889 0.000070118 13 1 0.000021839 -0.000011103 -0.000007222 14 1 0.000015563 0.000003257 -0.000044493 15 6 0.000001354 0.000012441 0.000006293 16 1 0.000003042 0.000016560 0.000013380 17 1 -0.000021962 -0.000010150 -0.000004127 18 1 0.000013198 -0.000008164 0.000002768 19 8 -0.000013069 0.000033299 0.000104830 20 1 0.000012025 0.000018697 -0.000046300 21 8 0.000106969 -0.000110224 0.000010993 22 8 -0.000075759 0.000103411 -0.000029764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116345 RMS 0.000038589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130342 RMS 0.000022064 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= -5.83D-07 DEPred=-5.18D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.48D-02 DXMaxT set to 5.20D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00262 0.00294 0.00361 0.00421 0.00473 Eigenvalues --- 0.00672 0.00837 0.03340 0.03619 0.04530 Eigenvalues --- 0.04712 0.04896 0.05070 0.05366 0.05504 Eigenvalues --- 0.05569 0.05583 0.05659 0.06079 0.07371 Eigenvalues --- 0.08676 0.09080 0.11770 0.12545 0.12890 Eigenvalues --- 0.13857 0.15921 0.15988 0.16000 0.16002 Eigenvalues --- 0.16021 0.16042 0.16385 0.16657 0.17224 Eigenvalues --- 0.22234 0.23055 0.25932 0.27157 0.28610 Eigenvalues --- 0.29376 0.29722 0.30358 0.33623 0.33770 Eigenvalues --- 0.33952 0.34027 0.34168 0.34217 0.34267 Eigenvalues --- 0.34310 0.34356 0.34441 0.34736 0.35247 Eigenvalues --- 0.35725 0.37950 0.40258 0.54246 0.56258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.08429756D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09014 -0.05267 -0.11172 0.06546 0.00879 Iteration 1 RMS(Cart)= 0.00050805 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06522 -0.00001 -0.00003 -0.00001 -0.00004 2.06518 R2 2.06015 -0.00002 -0.00003 -0.00001 -0.00004 2.06010 R3 2.05898 -0.00002 -0.00004 -0.00003 -0.00007 2.05891 R4 2.88496 -0.00001 0.00001 -0.00003 -0.00002 2.88494 R5 2.90535 -0.00002 -0.00004 -0.00005 -0.00010 2.90525 R6 2.87487 -0.00001 -0.00003 -0.00002 -0.00005 2.87482 R7 2.70452 0.00008 -0.00003 0.00019 0.00016 2.70468 R8 2.06406 -0.00001 -0.00004 0.00000 -0.00003 2.06402 R9 2.06994 -0.00002 -0.00004 0.00000 -0.00004 2.06990 R10 2.88554 0.00001 -0.00005 0.00004 -0.00001 2.88553 R11 2.06207 -0.00002 -0.00003 -0.00002 -0.00005 2.06203 R12 2.06162 -0.00001 -0.00004 0.00001 -0.00004 2.06158 R13 2.86554 -0.00001 -0.00002 -0.00003 -0.00005 2.86548 R14 2.05246 -0.00002 -0.00003 -0.00001 -0.00004 2.05243 R15 2.05993 -0.00004 -0.00005 -0.00006 -0.00011 2.05982 R16 2.73673 0.00003 -0.00005 0.00010 0.00005 2.73677 R17 2.06017 -0.00002 -0.00004 -0.00003 -0.00006 2.06011 R18 2.05791 -0.00002 -0.00003 -0.00003 -0.00006 2.05785 R19 2.05831 -0.00002 -0.00004 -0.00001 -0.00004 2.05826 R20 1.81114 -0.00005 -0.00006 -0.00003 -0.00009 1.81106 R21 2.45956 -0.00013 -0.00012 -0.00007 -0.00019 2.45937 A1 1.88073 0.00000 -0.00002 -0.00001 -0.00002 1.88071 A2 1.89353 0.00000 -0.00002 -0.00001 -0.00004 1.89349 A3 1.93333 0.00000 -0.00002 0.00001 -0.00001 1.93332 A4 1.89545 0.00000 0.00000 0.00001 0.00001 1.89546 A5 1.93945 0.00001 0.00003 0.00002 0.00005 1.93950 A6 1.92007 0.00001 0.00003 -0.00002 0.00001 1.92007 A7 1.90806 0.00000 0.00000 0.00000 0.00000 1.90807 A8 1.92610 0.00000 0.00000 0.00001 0.00001 1.92611 A9 1.90809 -0.00001 0.00002 -0.00013 -0.00011 1.90797 A10 1.95676 0.00001 -0.00004 0.00020 0.00016 1.95692 A11 1.92458 0.00000 -0.00001 0.00001 0.00001 1.92458 A12 1.83903 0.00000 0.00003 -0.00011 -0.00008 1.83895 A13 1.88610 -0.00003 -0.00003 -0.00004 -0.00007 1.88603 A14 1.88069 -0.00002 0.00000 0.00002 0.00001 1.88071 A15 2.04740 0.00009 0.00008 0.00028 0.00036 2.04776 A16 1.85039 0.00001 -0.00001 -0.00012 -0.00014 1.85026 A17 1.88337 -0.00003 0.00000 -0.00011 -0.00011 1.88326 A18 1.90635 -0.00003 -0.00004 -0.00007 -0.00011 1.90624 A19 1.92849 -0.00001 -0.00004 0.00007 0.00003 1.92852 A20 1.89027 -0.00003 -0.00002 -0.00019 -0.00021 1.89006 A21 1.99438 0.00005 0.00005 0.00009 0.00013 1.99451 A22 1.86444 0.00001 0.00000 -0.00004 -0.00004 1.86440 A23 1.90681 -0.00001 0.00004 -0.00002 0.00002 1.90682 A24 1.87419 -0.00001 -0.00003 0.00009 0.00006 1.87425 A25 1.97188 0.00001 -0.00004 0.00009 0.00005 1.97193 A26 1.95206 0.00001 0.00002 0.00007 0.00009 1.95215 A27 1.92744 -0.00003 0.00005 -0.00019 -0.00015 1.92729 A28 1.90877 0.00000 -0.00003 0.00020 0.00017 1.90893 A29 1.82220 0.00000 0.00001 -0.00009 -0.00008 1.82212 A30 1.87479 0.00000 0.00000 -0.00010 -0.00010 1.87469 A31 1.93010 0.00000 0.00001 -0.00002 -0.00001 1.93009 A32 1.93755 0.00001 0.00002 0.00008 0.00009 1.93765 A33 1.91977 0.00000 -0.00001 -0.00003 -0.00004 1.91973 A34 1.89447 -0.00001 -0.00002 0.00000 -0.00002 1.89445 A35 1.89731 0.00000 0.00000 -0.00001 -0.00001 1.89730 A36 1.88348 0.00000 0.00000 -0.00002 -0.00002 1.88347 A37 1.89597 0.00001 0.00007 -0.00004 0.00002 1.89599 A38 1.95163 0.00000 0.00013 -0.00020 -0.00007 1.95156 D1 0.96836 -0.00001 -0.00028 0.00013 -0.00014 0.96821 D2 3.12826 0.00001 -0.00033 0.00040 0.00007 3.12833 D3 -1.13998 0.00000 -0.00028 0.00019 -0.00009 -1.14007 D4 -1.12168 0.00000 -0.00026 0.00012 -0.00014 -1.12182 D5 1.03822 0.00001 -0.00031 0.00039 0.00007 1.03830 D6 3.05317 0.00000 -0.00027 0.00018 -0.00008 3.05308 D7 3.06176 -0.00001 -0.00030 0.00012 -0.00019 3.06157 D8 -1.06152 0.00001 -0.00035 0.00038 0.00003 -1.06149 D9 0.95342 0.00000 -0.00030 0.00017 -0.00013 0.95329 D10 0.88761 0.00000 0.00001 -0.00008 -0.00007 0.88754 D11 -1.10481 0.00001 0.00005 0.00007 0.00012 -1.10469 D12 3.01987 0.00000 0.00005 -0.00006 -0.00001 3.01986 D13 -1.25411 -0.00001 0.00004 -0.00023 -0.00019 -1.25430 D14 3.03666 0.00001 0.00007 -0.00008 -0.00001 3.03665 D15 0.87815 0.00000 0.00007 -0.00021 -0.00014 0.87802 D16 2.98587 -0.00001 0.00003 -0.00023 -0.00020 2.98567 D17 0.99345 0.00000 0.00006 -0.00008 -0.00001 0.99344 D18 -1.16505 -0.00001 0.00006 -0.00020 -0.00014 -1.16519 D19 -1.17054 0.00000 0.00012 0.00028 0.00040 -1.17014 D20 3.00871 0.00000 0.00012 0.00025 0.00036 3.00907 D21 0.92532 0.00000 0.00011 0.00024 0.00035 0.92567 D22 0.96093 0.00000 0.00009 0.00044 0.00052 0.96145 D23 -1.14301 0.00000 0.00009 0.00040 0.00049 -1.14252 D24 3.05679 0.00000 0.00009 0.00039 0.00048 3.05727 D25 3.05476 0.00001 0.00008 0.00050 0.00057 3.05533 D26 0.95083 0.00001 0.00008 0.00046 0.00054 0.95136 D27 -1.13257 0.00001 0.00007 0.00045 0.00053 -1.13204 D28 0.89041 0.00000 0.00048 0.00117 0.00165 0.89207 D29 -1.20784 0.00001 0.00047 0.00124 0.00171 -1.20612 D30 2.96039 0.00000 0.00051 0.00105 0.00156 2.96196 D31 -1.07280 0.00000 0.00024 -0.00027 -0.00003 -1.07283 D32 -3.10937 0.00001 0.00027 -0.00015 0.00012 -3.10924 D33 1.08594 0.00001 0.00029 -0.00018 0.00012 1.08606 D34 1.06087 0.00000 0.00026 -0.00021 0.00005 1.06092 D35 -0.97570 0.00002 0.00029 -0.00009 0.00020 -0.97549 D36 -3.06357 0.00001 0.00031 -0.00012 0.00019 -3.06338 D37 3.06495 -0.00002 0.00022 -0.00044 -0.00023 3.06472 D38 1.02838 0.00000 0.00025 -0.00032 -0.00007 1.02831 D39 -1.05950 -0.00001 0.00027 -0.00035 -0.00008 -1.05958 D40 -1.23689 -0.00002 -0.00003 -0.00050 -0.00053 -1.23742 D41 0.92590 0.00000 -0.00009 -0.00011 -0.00020 0.92570 D42 3.01281 -0.00001 -0.00005 -0.00032 -0.00037 3.01244 D43 0.93346 -0.00001 -0.00002 -0.00036 -0.00038 0.93308 D44 3.09625 0.00001 -0.00008 0.00003 -0.00005 3.09620 D45 -1.10002 0.00000 -0.00004 -0.00018 -0.00022 -1.10024 D46 2.94941 -0.00001 -0.00001 -0.00038 -0.00039 2.94902 D47 -1.17098 0.00001 -0.00007 0.00002 -0.00006 -1.17104 D48 0.91593 0.00000 -0.00004 -0.00019 -0.00023 0.91570 D49 -1.26998 -0.00001 -0.00011 -0.00066 -0.00077 -1.27075 D50 2.88870 -0.00001 -0.00010 -0.00061 -0.00070 2.88799 D51 0.86302 -0.00001 -0.00006 -0.00075 -0.00081 0.86220 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002343 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-1.024671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.902971 -1.097982 1.435500 2 6 0 -2.994792 -0.601848 0.466100 3 1 0 -3.329139 -1.345431 -0.257602 4 1 0 -3.756550 0.173081 0.545343 5 6 0 -1.663342 0.015428 0.045558 6 6 0 -0.575133 -1.070555 0.050012 7 1 0 -0.943662 -1.921597 -0.526952 8 1 0 -0.464593 -1.428474 1.079310 9 6 0 0.797525 -0.689730 -0.499884 10 1 0 0.722397 -0.403631 -1.550204 11 1 0 1.439696 -1.570634 -0.457763 12 6 0 1.493204 0.415410 0.270834 13 1 0 1.029374 1.387359 0.130177 14 1 0 1.550489 0.192889 1.336350 15 6 0 -1.796959 0.687036 -1.312902 16 1 0 -1.973862 -0.055064 -2.091648 17 1 0 -0.895415 1.243998 -1.563627 18 1 0 -2.631129 1.387292 -1.301673 19 8 0 -1.319792 1.065393 0.955523 20 1 0 -1.381300 0.727493 1.850237 21 8 0 2.848464 0.590285 -0.208833 22 8 0 3.623605 -0.385994 0.165053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092848 0.000000 3 H 1.763361 1.090160 0.000000 4 H 1.771038 1.089527 1.770108 0.000000 5 C 2.169862 1.526645 2.172262 2.157813 0.000000 6 C 2.709089 2.499513 2.784732 3.451579 1.537394 7 H 2.892828 2.633444 2.468809 3.667402 2.144242 8 H 2.486320 2.731528 3.162254 3.699605 2.142544 9 C 4.195957 3.914399 4.185450 4.751478 2.617369 10 H 4.747615 4.233470 4.355772 4.978442 2.900658 11 H 4.760946 4.632144 4.778343 5.572049 3.521047 12 C 4.793033 4.605981 5.160891 5.262509 3.189752 13 H 4.831576 4.501522 5.158987 4.954988 3.023256 14 H 4.637832 4.695585 5.358906 5.365701 3.467902 15 C 3.458795 2.502174 2.755387 2.749040 1.521290 16 H 3.793639 2.807729 2.620219 3.191198 2.160797 17 H 4.302315 3.454609 3.786008 3.712238 2.165311 18 H 3.707101 2.685880 3.007504 2.480393 2.152592 19 O 2.723421 2.413473 3.364702 2.627214 1.431254 20 H 2.412436 2.507257 3.540350 2.766213 1.960472 21 O 6.215552 6.001696 6.473960 6.661010 4.555389 22 O 6.687089 6.628756 7.031344 7.411064 5.303511 6 7 8 9 10 6 C 0.000000 7 H 1.092234 0.000000 8 H 1.095344 1.747214 0.000000 9 C 1.526959 2.133064 2.152333 0.000000 10 H 2.165425 2.475281 3.061632 1.091177 0.000000 11 H 2.137159 2.410053 2.451351 1.090940 1.752095 12 C 2.556340 3.469349 2.808293 1.516348 2.140363 13 H 2.936360 3.908181 3.325914 2.182894 2.474987 14 H 2.787333 3.763474 2.599123 2.172033 3.061661 15 C 2.537621 2.854960 3.460239 3.047593 2.755544 16 H 2.752158 2.644529 3.770825 3.258389 2.772089 17 H 2.839642 3.331368 3.783230 2.781527 2.309151 18 H 3.477813 3.794270 4.276856 4.088099 3.809897 19 O 2.436543 3.355789 2.639329 3.111543 3.550668 20 H 2.669024 3.586117 2.466348 3.504122 4.155476 21 O 3.813975 4.559712 4.087915 2.435057 2.703203 22 O 4.255732 4.867943 4.316942 2.919097 3.370374 11 12 13 14 15 11 H 0.000000 12 C 2.116149 0.000000 13 H 3.043642 1.086097 0.000000 14 H 2.518161 1.090010 1.775717 0.000000 15 C 4.037854 3.661581 3.249783 4.297455 0.000000 16 H 4.076630 4.221755 4.004562 4.922774 1.090162 17 H 3.820710 3.123669 2.567944 3.936641 1.088968 18 H 5.102266 4.519675 3.930583 5.086422 1.089185 19 O 4.069495 2.967192 2.510666 3.024038 2.348743 20 H 4.308859 3.294645 3.034037 3.024114 3.190589 21 O 2.591557 1.448237 2.014781 2.056758 4.775802 22 O 2.561392 2.278606 3.142615 2.450480 5.719987 16 17 18 19 20 16 H 0.000000 17 H 1.769016 0.000000 18 H 1.771002 1.761209 0.000000 19 O 3.311870 2.560882 2.630240 0.000000 20 H 4.062263 3.486736 3.454265 0.958370 0.000000 21 O 5.216924 4.034778 5.644064 4.353828 4.706326 22 O 6.044324 5.105560 6.664647 5.212345 5.397108 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 -2.913516 1.137682 -1.359585 2 6 0 -2.992207 0.604038 -0.409138 3 1 0 -3.321879 1.317432 0.346397 4 1 0 -3.751213 -0.171090 -0.509906 5 6 0 -1.653303 -0.022282 -0.027425 6 6 0 -0.570241 1.068544 -0.001849 7 1 0 -0.936230 1.894808 0.611597 8 1 0 -0.472863 1.466484 -1.017694 9 6 0 0.810219 0.673710 0.517802 10 1 0 0.748154 0.346903 1.557039 11 1 0 1.447802 1.558815 0.502714 12 6 0 1.502344 -0.397327 -0.302658 13 1 0 1.044610 -1.376310 -0.194592 14 1 0 1.546691 -0.133552 -1.359340 15 6 0 -1.768630 -0.746496 1.305443 16 1 0 -1.940249 -0.035915 2.114191 17 1 0 -0.861776 -1.308163 1.524531 18 1 0 -2.599628 -1.450000 1.276317 19 8 0 -1.315093 -1.034588 -0.981018 20 1 0 -1.388154 -0.662715 -1.861271 21 8 0 2.863672 -0.583743 0.154973 22 8 0 3.630067 0.410143 -0.189386 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6537347 0.7195549 0.7070650 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 490.6613931884 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 = 490.6460801378 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000742 0.000022 0.000021 Ang= -0.09 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) = -462.046019337 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 -0.000000217 -0.000002083 -0.000001359 2 6 0.000005657 0.000007248 0.000001866 3 1 -0.000000789 -0.000002751 -0.000000610 4 1 -0.000000063 -0.000002218 -0.000000462 5 6 -0.000006318 -0.000052817 -0.000030667 6 6 -0.000017274 0.000020991 0.000002546 7 1 0.000000265 -0.000004651 -0.000002788 8 1 0.000002847 -0.000002866 -0.000000732 9 6 0.000009452 0.000013313 -0.000002962 10 1 -0.000002086 0.000002982 -0.000002795 11 1 -0.000001458 -0.000001909 0.000001683 12 6 -0.000052540 0.000009931 0.000028096 13 1 -0.000006741 -0.000000599 0.000000757 14 1 0.000005709 -0.000000018 -0.000010701 15 6 0.000002055 0.000001431 0.000010159 16 1 -0.000000376 0.000000345 -0.000002158 17 1 0.000002288 -0.000001825 -0.000001637 18 1 0.000000560 0.000000175 0.000002514 19 8 0.000012908 0.000028764 0.000024331 20 1 0.000000421 -0.000002594 -0.000001223 21 8 0.000056104 -0.000045153 -0.000002087 22 8 -0.000010405 0.000034303 -0.000011772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056104 RMS 0.000016123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045772 RMS 0.000008306 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= -1.99D-07 DEPred=-1.02D-07 R= 1.94D+00 Trust test= 1.94D+00 RLast= 3.70D-03 DXMaxT set to 5.20D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00248 0.00298 0.00364 0.00432 0.00474 Eigenvalues --- 0.00677 0.00772 0.03338 0.03611 0.04392 Eigenvalues --- 0.04706 0.04920 0.05070 0.05299 0.05507 Eigenvalues --- 0.05571 0.05579 0.05660 0.06090 0.07452 Eigenvalues --- 0.08632 0.09051 0.11799 0.12482 0.12894 Eigenvalues --- 0.13871 0.15889 0.15992 0.16001 0.16004 Eigenvalues --- 0.16024 0.16050 0.16444 0.16677 0.17220 Eigenvalues --- 0.21921 0.23560 0.26238 0.26895 0.28495 Eigenvalues --- 0.29293 0.29703 0.30227 0.33706 0.33884 Eigenvalues --- 0.33988 0.34049 0.34207 0.34232 0.34268 Eigenvalues --- 0.34312 0.34355 0.34429 0.34661 0.34964 Eigenvalues --- 0.37416 0.38851 0.40796 0.51548 0.55634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.45966005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11586 -0.08302 -0.05596 0.00734 0.01578 Iteration 1 RMS(Cart)= 0.00019694 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06518 0.00000 -0.00001 0.00000 -0.00001 2.06517 R2 2.06010 0.00000 -0.00001 0.00001 0.00000 2.06010 R3 2.05891 0.00000 -0.00002 0.00000 -0.00001 2.05890 R4 2.88494 -0.00001 0.00001 -0.00005 -0.00004 2.88490 R5 2.90525 -0.00003 -0.00003 -0.00009 -0.00011 2.90514 R6 2.87482 -0.00001 -0.00001 -0.00003 -0.00004 2.87478 R7 2.70468 0.00004 0.00003 0.00010 0.00013 2.70481 R8 2.06402 0.00000 -0.00001 0.00002 0.00001 2.06403 R9 2.06990 0.00000 -0.00001 0.00001 0.00000 2.06990 R10 2.88553 0.00000 -0.00001 0.00002 0.00001 2.88554 R11 2.06203 0.00000 -0.00001 0.00001 0.00000 2.06202 R12 2.06158 0.00000 -0.00001 0.00001 0.00000 2.06157 R13 2.86548 0.00000 -0.00001 -0.00002 -0.00003 2.86545 R14 2.05243 0.00000 -0.00001 0.00000 0.00000 2.05242 R15 2.05982 -0.00001 -0.00003 -0.00002 -0.00005 2.05977 R16 2.73677 0.00005 0.00000 0.00015 0.00015 2.73692 R17 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06010 R18 2.05785 0.00000 -0.00001 0.00000 -0.00001 2.05784 R19 2.05826 0.00000 -0.00001 0.00000 -0.00001 2.05825 R20 1.81106 0.00000 -0.00002 0.00001 -0.00001 1.81104 R21 2.45937 -0.00003 -0.00006 -0.00001 -0.00007 2.45930 A1 1.88071 0.00000 -0.00001 0.00000 -0.00001 1.88070 A2 1.89349 0.00000 -0.00001 0.00001 0.00000 1.89349 A3 1.93332 0.00000 0.00000 0.00000 0.00000 1.93332 A4 1.89546 0.00000 -0.00001 0.00000 0.00000 1.89546 A5 1.93950 0.00000 0.00002 -0.00001 0.00000 1.93950 A6 1.92007 0.00000 0.00001 0.00000 0.00001 1.92008 A7 1.90807 0.00001 0.00001 0.00005 0.00006 1.90813 A8 1.92611 0.00000 0.00001 0.00002 0.00003 1.92614 A9 1.90797 0.00000 0.00000 -0.00003 -0.00003 1.90794 A10 1.95692 0.00000 0.00000 0.00002 0.00002 1.95695 A11 1.92458 0.00000 -0.00001 -0.00003 -0.00004 1.92454 A12 1.83895 0.00000 -0.00001 -0.00003 -0.00004 1.83891 A13 1.88603 0.00001 0.00000 0.00002 0.00002 1.88605 A14 1.88071 0.00001 0.00000 0.00003 0.00003 1.88074 A15 2.04776 -0.00002 0.00005 -0.00004 0.00001 2.04777 A16 1.85026 0.00000 -0.00002 -0.00001 -0.00003 1.85023 A17 1.88326 0.00000 -0.00001 0.00001 -0.00001 1.88326 A18 1.90624 0.00000 -0.00002 -0.00001 -0.00003 1.90621 A19 1.92852 0.00000 -0.00001 0.00000 0.00000 1.92851 A20 1.89006 0.00000 -0.00003 -0.00003 -0.00006 1.89000 A21 1.99451 0.00000 0.00003 0.00001 0.00003 1.99454 A22 1.86440 0.00000 0.00000 0.00002 0.00002 1.86442 A23 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A24 1.87425 0.00000 0.00001 0.00000 0.00001 1.87426 A25 1.97193 0.00000 0.00000 -0.00002 -0.00002 1.97191 A26 1.95215 0.00001 0.00002 0.00003 0.00005 1.95220 A27 1.92729 -0.00001 -0.00001 -0.00009 -0.00011 1.92719 A28 1.90893 0.00000 0.00002 0.00005 0.00007 1.90901 A29 1.82212 0.00001 -0.00001 0.00008 0.00007 1.82220 A30 1.87469 0.00000 -0.00001 -0.00005 -0.00007 1.87462 A31 1.93009 0.00000 0.00000 0.00000 0.00001 1.93010 A32 1.93765 0.00000 0.00001 0.00001 0.00002 1.93766 A33 1.91973 0.00000 0.00000 -0.00002 -0.00002 1.91971 A34 1.89445 0.00000 -0.00001 -0.00001 -0.00002 1.89443 A35 1.89730 0.00000 0.00000 0.00001 0.00001 1.89731 A36 1.88347 0.00000 0.00000 0.00001 0.00001 1.88348 A37 1.89599 0.00000 0.00003 -0.00006 -0.00003 1.89596 A38 1.95156 0.00003 0.00003 0.00007 0.00010 1.95166 D1 0.96821 0.00000 -0.00008 0.00015 0.00007 0.96828 D2 3.12833 0.00000 -0.00007 0.00022 0.00015 3.12849 D3 -1.14007 0.00000 -0.00007 0.00017 0.00010 -1.13996 D4 -1.12182 0.00000 -0.00008 0.00015 0.00008 -1.12174 D5 1.03830 0.00000 -0.00006 0.00023 0.00017 1.03846 D6 3.05308 0.00000 -0.00006 0.00018 0.00012 3.05320 D7 3.06157 0.00000 -0.00009 0.00016 0.00007 3.06164 D8 -1.06149 0.00000 -0.00007 0.00023 0.00016 -1.06133 D9 0.95329 0.00000 -0.00007 0.00018 0.00011 0.95340 D10 0.88754 0.00000 -0.00011 0.00020 0.00009 0.88763 D11 -1.10469 0.00000 -0.00009 0.00019 0.00010 -1.10460 D12 3.01986 0.00000 -0.00010 0.00020 0.00010 3.01996 D13 -1.25430 0.00000 -0.00013 0.00013 0.00000 -1.25430 D14 3.03665 0.00000 -0.00011 0.00011 0.00000 3.03665 D15 0.87802 0.00000 -0.00012 0.00012 0.00001 0.87803 D16 2.98567 0.00000 -0.00011 0.00017 0.00006 2.98574 D17 0.99344 0.00000 -0.00009 0.00016 0.00007 0.99351 D18 -1.16519 0.00000 -0.00010 0.00017 0.00007 -1.16512 D19 -1.17014 0.00000 0.00007 0.00026 0.00033 -1.16981 D20 3.00907 0.00000 0.00007 0.00027 0.00034 3.00941 D21 0.92567 0.00000 0.00007 0.00026 0.00033 0.92600 D22 0.96145 0.00000 0.00009 0.00035 0.00044 0.96189 D23 -1.14252 0.00001 0.00009 0.00036 0.00045 -1.14206 D24 3.05727 0.00001 0.00009 0.00035 0.00044 3.05771 D25 3.05533 0.00000 0.00007 0.00031 0.00038 3.05571 D26 0.95136 0.00000 0.00007 0.00032 0.00039 0.95175 D27 -1.13204 0.00000 0.00007 0.00031 0.00038 -1.13166 D28 0.89207 0.00000 0.00011 0.00023 0.00034 0.89241 D29 -1.20612 0.00000 0.00011 0.00021 0.00031 -1.20581 D30 2.96196 0.00000 0.00012 0.00021 0.00034 2.96229 D31 -1.07283 0.00000 -0.00008 0.00001 -0.00007 -1.07290 D32 -3.10924 0.00000 -0.00005 0.00000 -0.00005 -3.10930 D33 1.08606 0.00000 -0.00006 0.00001 -0.00005 1.08601 D34 1.06092 0.00000 -0.00006 0.00001 -0.00005 1.06087 D35 -0.97549 0.00000 -0.00004 0.00000 -0.00003 -0.97553 D36 -3.06338 0.00000 -0.00004 0.00002 -0.00003 -3.06341 D37 3.06472 0.00000 -0.00010 0.00000 -0.00010 3.06462 D38 1.02831 0.00000 -0.00007 -0.00001 -0.00008 1.02823 D39 -1.05958 0.00000 -0.00008 0.00000 -0.00008 -1.05966 D40 -1.23742 0.00000 -0.00010 0.00008 -0.00003 -1.23745 D41 0.92570 0.00000 -0.00007 0.00016 0.00009 0.92579 D42 3.01244 0.00000 -0.00008 0.00005 -0.00003 3.01241 D43 0.93308 0.00000 -0.00009 0.00008 -0.00001 0.93307 D44 3.09620 0.00000 -0.00006 0.00017 0.00011 3.09631 D45 -1.10024 0.00000 -0.00007 0.00006 -0.00001 -1.10026 D46 2.94902 0.00000 -0.00009 0.00011 0.00002 2.94904 D47 -1.17104 0.00000 -0.00005 0.00019 0.00014 -1.17090 D48 0.91570 0.00000 -0.00007 0.00008 0.00001 0.91571 D49 -1.27075 -0.00001 -0.00016 -0.00043 -0.00059 -1.27134 D50 2.88799 0.00000 -0.00015 -0.00041 -0.00055 2.88744 D51 0.86220 -0.00001 -0.00016 -0.00048 -0.00064 0.86156 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-2.010167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5266 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5374 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5213 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4313 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R10 R(6,9) 1.527 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5163 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0861 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4482 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3014 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7566 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4891 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7711 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6018 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.125 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0122 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3242 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.358 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3189 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1235 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.2706 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.364 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0614 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7566 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.3281 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.0118 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.903 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2194 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.4959 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.2925 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.2772 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8223 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2529 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.3865 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.9834 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.85 -DE/DX = 0.0 ! ! A27 A(9,12,21) 110.4257 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3738 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.4001 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.4117 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.586 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.019 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9922 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5442 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7074 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9146 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6325 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8162 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.4745 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.2402 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.321 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.2756 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.4901 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.9289 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.4153 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.8191 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.6197 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 50.8523 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -63.2943 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.0254 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -71.8663 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 173.9871 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.3068 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 171.0665 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.9199 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.7604 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.0443 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.4073 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.0371 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.087 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.4613 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.1684 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.0575 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.5091 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.8611 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 51.1117 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.1057 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 169.7077 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.4683 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -178.1464 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 62.2266 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.7863 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.8917 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -175.5187 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.5957 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.9177 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -60.7093 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -70.8989 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 53.039 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 172.6004 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 53.4615 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 177.3994 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -63.0392 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 168.9666 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -67.0955 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 52.4659 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -72.8084 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.4698 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 49.4005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.902971 -1.097982 1.435500 2 6 0 -2.994792 -0.601848 0.466100 3 1 0 -3.329139 -1.345431 -0.257602 4 1 0 -3.756550 0.173081 0.545343 5 6 0 -1.663342 0.015428 0.045558 6 6 0 -0.575133 -1.070555 0.050012 7 1 0 -0.943662 -1.921597 -0.526952 8 1 0 -0.464593 -1.428474 1.079310 9 6 0 0.797525 -0.689730 -0.499884 10 1 0 0.722397 -0.403631 -1.550204 11 1 0 1.439696 -1.570634 -0.457763 12 6 0 1.493204 0.415410 0.270834 13 1 0 1.029374 1.387359 0.130177 14 1 0 1.550489 0.192889 1.336350 15 6 0 -1.796959 0.687036 -1.312902 16 1 0 -1.973862 -0.055064 -2.091648 17 1 0 -0.895415 1.243998 -1.563627 18 1 0 -2.631129 1.387292 -1.301673 19 8 0 -1.319792 1.065393 0.955523 20 1 0 -1.381300 0.727493 1.850237 21 8 0 2.848464 0.590285 -0.208833 22 8 0 3.623605 -0.385994 0.165053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092848 0.000000 3 H 1.763361 1.090160 0.000000 4 H 1.771038 1.089527 1.770108 0.000000 5 C 2.169862 1.526645 2.172262 2.157813 0.000000 6 C 2.709089 2.499513 2.784732 3.451579 1.537394 7 H 2.892828 2.633444 2.468809 3.667402 2.144242 8 H 2.486320 2.731528 3.162254 3.699605 2.142544 9 C 4.195957 3.914399 4.185450 4.751478 2.617369 10 H 4.747615 4.233470 4.355772 4.978442 2.900658 11 H 4.760946 4.632144 4.778343 5.572049 3.521047 12 C 4.793033 4.605981 5.160891 5.262509 3.189752 13 H 4.831576 4.501522 5.158987 4.954988 3.023256 14 H 4.637832 4.695585 5.358906 5.365701 3.467902 15 C 3.458795 2.502174 2.755387 2.749040 1.521290 16 H 3.793639 2.807729 2.620219 3.191198 2.160797 17 H 4.302315 3.454609 3.786008 3.712238 2.165311 18 H 3.707101 2.685880 3.007504 2.480393 2.152592 19 O 2.723421 2.413473 3.364702 2.627214 1.431254 20 H 2.412436 2.507257 3.540350 2.766213 1.960472 21 O 6.215552 6.001696 6.473960 6.661010 4.555389 22 O 6.687089 6.628756 7.031344 7.411064 5.303511 6 7 8 9 10 6 C 0.000000 7 H 1.092234 0.000000 8 H 1.095344 1.747214 0.000000 9 C 1.526959 2.133064 2.152333 0.000000 10 H 2.165425 2.475281 3.061632 1.091177 0.000000 11 H 2.137159 2.410053 2.451351 1.090940 1.752095 12 C 2.556340 3.469349 2.808293 1.516348 2.140363 13 H 2.936360 3.908181 3.325914 2.182894 2.474987 14 H 2.787333 3.763474 2.599123 2.172033 3.061661 15 C 2.537621 2.854960 3.460239 3.047593 2.755544 16 H 2.752158 2.644529 3.770825 3.258389 2.772089 17 H 2.839642 3.331368 3.783230 2.781527 2.309151 18 H 3.477813 3.794270 4.276856 4.088099 3.809897 19 O 2.436543 3.355789 2.639329 3.111543 3.550668 20 H 2.669024 3.586117 2.466348 3.504122 4.155476 21 O 3.813975 4.559712 4.087915 2.435057 2.703203 22 O 4.255732 4.867943 4.316942 2.919097 3.370374 11 12 13 14 15 11 H 0.000000 12 C 2.116149 0.000000 13 H 3.043642 1.086097 0.000000 14 H 2.518161 1.090010 1.775717 0.000000 15 C 4.037854 3.661581 3.249783 4.297455 0.000000 16 H 4.076630 4.221755 4.004562 4.922774 1.090162 17 H 3.820710 3.123669 2.567944 3.936641 1.088968 18 H 5.102266 4.519675 3.930583 5.086422 1.089185 19 O 4.069495 2.967192 2.510666 3.024038 2.348743 20 H 4.308859 3.294645 3.034037 3.024114 3.190589 21 O 2.591557 1.448237 2.014781 2.056758 4.775802 22 O 2.561392 2.278606 3.142615 2.450480 5.719987 16 17 18 19 20 16 H 0.000000 17 H 1.769016 0.000000 18 H 1.771002 1.761209 0.000000 19 O 3.311870 2.560882 2.630240 0.000000 20 H 4.062263 3.486736 3.454265 0.958370 0.000000 21 O 5.216924 4.034778 5.644064 4.353828 4.706326 22 O 6.044324 5.105560 6.664647 5.212345 5.397108 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 -2.913516 1.137682 -1.359585 2 6 0 -2.992207 0.604038 -0.409138 3 1 0 -3.321879 1.317432 0.346397 4 1 0 -3.751213 -0.171090 -0.509906 5 6 0 -1.653303 -0.022282 -0.027425 6 6 0 -0.570241 1.068544 -0.001849 7 1 0 -0.936230 1.894808 0.611597 8 1 0 -0.472863 1.466484 -1.017694 9 6 0 0.810219 0.673710 0.517802 10 1 0 0.748154 0.346903 1.557039 11 1 0 1.447802 1.558815 0.502714 12 6 0 1.502344 -0.397327 -0.302658 13 1 0 1.044610 -1.376310 -0.194592 14 1 0 1.546691 -0.133552 -1.359340 15 6 0 -1.768630 -0.746496 1.305443 16 1 0 -1.940249 -0.035915 2.114191 17 1 0 -0.861776 -1.308163 1.524531 18 1 0 -2.599628 -1.450000 1.276317 19 8 0 -1.315093 -1.034588 -0.981018 20 1 0 -1.388154 -0.662715 -1.861271 21 8 0 2.863672 -0.583743 0.154973 22 8 0 3.630067 0.410143 -0.189386 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6537347 0.7195549 0.7070650 ********************************************************************** 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 -- -19.36750 -19.31533 -19.26071 -10.35626 -10.34255 Alpha occ. eigenvalues -- -10.29649 -10.29559 -10.28517 -10.28080 -1.30173 Alpha occ. eigenvalues -- -1.13884 -0.98167 -0.91755 -0.86647 -0.80407 Alpha occ. eigenvalues -- -0.78028 -0.71441 -0.67402 -0.61401 -0.60473 Alpha occ. eigenvalues -- -0.59373 -0.58363 -0.55862 -0.55336 -0.51774 Alpha occ. eigenvalues -- -0.50770 -0.49669 -0.47740 -0.46562 -0.46144 Alpha occ. eigenvalues -- -0.44981 -0.44119 -0.43283 -0.41212 -0.37002 Alpha occ. eigenvalues -- -0.36162 -0.35539 Alpha virt. eigenvalues -- 0.02408 0.03422 0.03664 0.04019 0.05350 Alpha virt. eigenvalues -- 0.05425 0.05566 0.05644 0.06065 0.07704 Alpha virt. eigenvalues -- 0.07880 0.07920 0.08556 0.09811 0.10784 Alpha virt. eigenvalues -- 0.11000 0.11222 0.11729 0.11950 0.12191 Alpha virt. eigenvalues -- 0.12898 0.13457 0.13607 0.14289 0.14432 Alpha virt. eigenvalues -- 0.14854 0.15038 0.15157 0.15578 0.15942 Alpha virt. eigenvalues -- 0.16888 0.17259 0.18212 0.18469 0.18889 Alpha virt. eigenvalues -- 0.19960 0.20238 0.20826 0.21415 0.21660 Alpha virt. eigenvalues -- 0.21966 0.22566 0.22905 0.23158 0.23948 Alpha virt. eigenvalues -- 0.24243 0.24340 0.25375 0.26042 0.26104 Alpha virt. eigenvalues -- 0.26537 0.27085 0.27403 0.27974 0.28395 Alpha virt. eigenvalues -- 0.28701 0.28999 0.29408 0.29990 0.30709 Alpha virt. eigenvalues -- 0.31004 0.31169 0.31758 0.32148 0.33489 Alpha virt. eigenvalues -- 0.34167 0.34311 0.34767 0.35424 0.35646 Alpha virt. eigenvalues -- 0.36081 0.36694 0.37050 0.37656 0.37811 Alpha virt. eigenvalues -- 0.38286 0.38444 0.39007 0.39204 0.39627 Alpha virt. eigenvalues -- 0.40083 0.40572 0.40995 0.41365 0.41767 Alpha virt. eigenvalues -- 0.42084 0.42703 0.43081 0.43383 0.43970 Alpha virt. eigenvalues -- 0.44808 0.45259 0.45746 0.46210 0.46578 Alpha virt. eigenvalues -- 0.46848 0.47394 0.47457 0.48033 0.48772 Alpha virt. eigenvalues -- 0.49249 0.50065 0.50333 0.51326 0.51461 Alpha virt. eigenvalues -- 0.51825 0.52686 0.53092 0.53372 0.53978 Alpha virt. eigenvalues -- 0.54497 0.54964 0.55227 0.55626 0.56345 Alpha virt. eigenvalues -- 0.56651 0.57716 0.58263 0.58644 0.58739 Alpha virt. eigenvalues -- 0.59770 0.60407 0.60635 0.60932 0.61750 Alpha virt. eigenvalues -- 0.62250 0.62950 0.63180 0.63488 0.63882 Alpha virt. eigenvalues -- 0.64875 0.65454 0.65704 0.67136 0.67348 Alpha virt. eigenvalues -- 0.68793 0.69176 0.70209 0.70773 0.71474 Alpha virt. eigenvalues -- 0.72375 0.73237 0.73343 0.73936 0.75247 Alpha virt. eigenvalues -- 0.75631 0.76112 0.76572 0.77201 0.78164 Alpha virt. eigenvalues -- 0.78478 0.78925 0.79774 0.80178 0.80615 Alpha virt. eigenvalues -- 0.81595 0.81695 0.82967 0.83536 0.83793 Alpha virt. eigenvalues -- 0.84452 0.84694 0.85165 0.85848 0.86762 Alpha virt. eigenvalues -- 0.86840 0.87532 0.87883 0.88459 0.88772 Alpha virt. eigenvalues -- 0.89199 0.90175 0.90330 0.91566 0.91838 Alpha virt. eigenvalues -- 0.92909 0.93552 0.93811 0.94312 0.94451 Alpha virt. eigenvalues -- 0.94979 0.95612 0.96558 0.97038 0.97492 Alpha virt. eigenvalues -- 0.98138 0.98465 0.99563 1.00275 1.00992 Alpha virt. eigenvalues -- 1.01297 1.01876 1.02421 1.03039 1.03894 Alpha virt. eigenvalues -- 1.04049 1.05086 1.05672 1.06588 1.07131 Alpha virt. eigenvalues -- 1.08046 1.08625 1.08986 1.09867 1.10310 Alpha virt. eigenvalues -- 1.11743 1.11920 1.12323 1.12922 1.13761 Alpha virt. eigenvalues -- 1.14206 1.14643 1.15289 1.15712 1.17451 Alpha virt. eigenvalues -- 1.17985 1.18857 1.19111 1.20421 1.21050 Alpha virt. eigenvalues -- 1.22061 1.22626 1.23095 1.24041 1.24578 Alpha virt. eigenvalues -- 1.25003 1.25153 1.25595 1.26768 1.26904 Alpha virt. eigenvalues -- 1.27810 1.28694 1.29130 1.30158 1.30651 Alpha virt. eigenvalues -- 1.31933 1.32955 1.33646 1.34651 1.35218 Alpha virt. eigenvalues -- 1.35845 1.37172 1.38077 1.38915 1.39305 Alpha virt. eigenvalues -- 1.39996 1.41106 1.41751 1.42292 1.42892 Alpha virt. eigenvalues -- 1.44458 1.44974 1.45323 1.45887 1.46638 Alpha virt. eigenvalues -- 1.47168 1.48035 1.48465 1.49611 1.50254 Alpha virt. eigenvalues -- 1.51055 1.51609 1.52050 1.53663 1.53841 Alpha virt. eigenvalues -- 1.54919 1.55967 1.56297 1.57630 1.58211 Alpha virt. eigenvalues -- 1.58412 1.59471 1.59655 1.59838 1.60490 Alpha virt. eigenvalues -- 1.61059 1.62202 1.62339 1.63284 1.63738 Alpha virt. eigenvalues -- 1.64374 1.64882 1.65231 1.65553 1.66538 Alpha virt. eigenvalues -- 1.66765 1.67515 1.68417 1.69178 1.69695 Alpha virt. eigenvalues -- 1.70812 1.71391 1.72074 1.72662 1.73772 Alpha virt. eigenvalues -- 1.74507 1.75334 1.76057 1.76215 1.77779 Alpha virt. eigenvalues -- 1.78166 1.78705 1.79623 1.80404 1.80858 Alpha virt. eigenvalues -- 1.81587 1.82595 1.82975 1.84146 1.84860 Alpha virt. eigenvalues -- 1.85366 1.86286 1.87059 1.87977 1.88307 Alpha virt. eigenvalues -- 1.89423 1.90162 1.91694 1.92185 1.93388 Alpha virt. eigenvalues -- 1.94202 1.94585 1.95286 1.97085 1.97255 Alpha virt. eigenvalues -- 1.98387 1.99706 2.00646 2.01924 2.02099 Alpha virt. eigenvalues -- 2.02455 2.03589 2.03748 2.04156 2.05357 Alpha virt. eigenvalues -- 2.06736 2.07655 2.08858 2.09427 2.10554 Alpha virt. eigenvalues -- 2.11084 2.11420 2.12920 2.13561 2.14220 Alpha virt. eigenvalues -- 2.15767 2.16498 2.17782 2.18260 2.19009 Alpha virt. eigenvalues -- 2.19714 2.20311 2.21363 2.22430 2.23406 Alpha virt. eigenvalues -- 2.23700 2.24596 2.26066 2.26174 2.28068 Alpha virt. eigenvalues -- 2.28707 2.29660 2.30389 2.33386 2.33790 Alpha virt. eigenvalues -- 2.35766 2.37286 2.37712 2.38960 2.40021 Alpha virt. eigenvalues -- 2.40536 2.43227 2.43854 2.44830 2.46014 Alpha virt. eigenvalues -- 2.48120 2.50116 2.50864 2.52056 2.53329 Alpha virt. eigenvalues -- 2.55661 2.56215 2.58680 2.59682 2.62062 Alpha virt. eigenvalues -- 2.62866 2.63867 2.65588 2.69188 2.70174 Alpha virt. eigenvalues -- 2.71609 2.72395 2.74898 2.77764 2.79575 Alpha virt. eigenvalues -- 2.80977 2.83218 2.86473 2.88273 2.91423 Alpha virt. eigenvalues -- 2.92607 2.93894 2.95212 2.96461 2.98780 Alpha virt. eigenvalues -- 3.00226 3.02066 3.05418 3.06257 3.08762 Alpha virt. eigenvalues -- 3.10876 3.11858 3.14620 3.16008 3.20585 Alpha virt. eigenvalues -- 3.22426 3.25033 3.27717 3.28517 3.30416 Alpha virt. eigenvalues -- 3.30915 3.32025 3.32868 3.34540 3.35821 Alpha virt. eigenvalues -- 3.36303 3.37808 3.38420 3.40499 3.42015 Alpha virt. eigenvalues -- 3.43036 3.45248 3.46154 3.46930 3.47999 Alpha virt. eigenvalues -- 3.50591 3.51948 3.53301 3.53597 3.55174 Alpha virt. eigenvalues -- 3.55836 3.56362 3.56811 3.58473 3.59337 Alpha virt. eigenvalues -- 3.60210 3.60859 3.61429 3.62905 3.63959 Alpha virt. eigenvalues -- 3.65310 3.66788 3.67377 3.68233 3.70357 Alpha virt. eigenvalues -- 3.71315 3.72223 3.73031 3.74363 3.75371 Alpha virt. eigenvalues -- 3.75754 3.76302 3.77211 3.78957 3.80390 Alpha virt. eigenvalues -- 3.81234 3.82124 3.82589 3.83799 3.85093 Alpha virt. eigenvalues -- 3.86401 3.88157 3.88870 3.89903 3.91288 Alpha virt. eigenvalues -- 3.92599 3.93685 3.94614 3.95704 3.97073 Alpha virt. eigenvalues -- 3.98430 3.99261 4.00656 4.01815 4.02511 Alpha virt. eigenvalues -- 4.03387 4.04586 4.05093 4.06967 4.07935 Alpha virt. eigenvalues -- 4.09788 4.11099 4.12021 4.12587 4.12966 Alpha virt. eigenvalues -- 4.15141 4.16694 4.17398 4.19478 4.20346 Alpha virt. eigenvalues -- 4.21973 4.23262 4.24581 4.25467 4.27975 Alpha virt. eigenvalues -- 4.29549 4.30752 4.32811 4.33246 4.34972 Alpha virt. eigenvalues -- 4.35439 4.37501 4.38667 4.39690 4.41223 Alpha virt. eigenvalues -- 4.42746 4.44223 4.44906 4.45714 4.47720 Alpha virt. eigenvalues -- 4.49243 4.49762 4.50820 4.53858 4.54033 Alpha virt. eigenvalues -- 4.55622 4.56217 4.57489 4.60339 4.60448 Alpha virt. eigenvalues -- 4.61949 4.62997 4.64838 4.66285 4.67593 Alpha virt. eigenvalues -- 4.68273 4.69989 4.71336 4.72673 4.73998 Alpha virt. eigenvalues -- 4.74798 4.76918 4.78480 4.79295 4.80802 Alpha virt. eigenvalues -- 4.82053 4.84458 4.86441 4.87120 4.88943 Alpha virt. eigenvalues -- 4.89957 4.91675 4.93503 4.94260 4.95920 Alpha virt. eigenvalues -- 4.96577 4.97572 5.00984 5.02334 5.05098 Alpha virt. eigenvalues -- 5.06411 5.07249 5.08168 5.10376 5.10522 Alpha virt. eigenvalues -- 5.11417 5.13408 5.14223 5.15998 5.16995 Alpha virt. eigenvalues -- 5.18076 5.19922 5.21335 5.23380 5.24121 Alpha virt. eigenvalues -- 5.25673 5.25998 5.26979 5.28826 5.30914 Alpha virt. eigenvalues -- 5.32296 5.34358 5.36737 5.38090 5.39112 Alpha virt. eigenvalues -- 5.40075 5.41227 5.43747 5.45358 5.46358 Alpha virt. eigenvalues -- 5.48297 5.49100 5.52243 5.53204 5.55655 Alpha virt. eigenvalues -- 5.57474 5.60348 5.62412 5.64655 5.65268 Alpha virt. eigenvalues -- 5.67778 5.69420 5.71084 5.75991 5.80845 Alpha virt. eigenvalues -- 5.82428 5.84934 5.87636 5.88750 5.90180 Alpha virt. eigenvalues -- 5.91289 5.92628 5.94750 5.97319 5.99413 Alpha virt. eigenvalues -- 6.01263 6.01673 6.05433 6.06711 6.11324 Alpha virt. eigenvalues -- 6.13897 6.15594 6.20504 6.22054 6.23500 Alpha virt. eigenvalues -- 6.27018 6.32981 6.39309 6.46042 6.48302 Alpha virt. eigenvalues -- 6.50979 6.52938 6.58385 6.59552 6.60200 Alpha virt. eigenvalues -- 6.63101 6.64739 6.67949 6.68481 6.71809 Alpha virt. eigenvalues -- 6.73970 6.74793 6.76016 6.78116 6.79210 Alpha virt. eigenvalues -- 6.86400 6.90696 6.92408 6.96664 7.05653 Alpha virt. eigenvalues -- 7.06195 7.12077 7.17973 7.19949 7.24635 Alpha virt. eigenvalues -- 7.26512 7.27321 7.34448 7.39384 7.43575 Alpha virt. eigenvalues -- 7.54871 7.68338 7.79368 7.92677 7.97267 Alpha virt. eigenvalues -- 8.26591 8.37890 13.28465 14.70814 16.95617 Alpha virt. eigenvalues -- 17.42672 17.59575 17.74877 18.27277 18.55426 Alpha virt. eigenvalues -- 19.44789 Beta occ. eigenvalues -- -19.35853 -19.29862 -19.26071 -10.35625 -10.34290 Beta occ. eigenvalues -- -10.29649 -10.29530 -10.28517 -10.28080 -1.27334 Beta occ. eigenvalues -- -1.13883 -0.95363 -0.91363 -0.86069 -0.80399 Beta occ. eigenvalues -- -0.77321 -0.70927 -0.67291 -0.60070 -0.59991 Beta occ. eigenvalues -- -0.58380 -0.56307 -0.55508 -0.53196 -0.51222 Beta occ. eigenvalues -- -0.50667 -0.48195 -0.47717 -0.46124 -0.45374 Beta occ. eigenvalues -- -0.44468 -0.44035 -0.42197 -0.41143 -0.36655 Beta occ. eigenvalues -- -0.34333 Beta virt. eigenvalues -- -0.02594 0.02418 0.03438 0.03677 0.04046 Beta virt. eigenvalues -- 0.05371 0.05443 0.05593 0.05639 0.06143 Beta virt. eigenvalues -- 0.07730 0.07930 0.08004 0.08568 0.09828 Beta virt. eigenvalues -- 0.10814 0.11029 0.11242 0.11728 0.11982 Beta virt. eigenvalues -- 0.12202 0.12929 0.13487 0.13610 0.14307 Beta virt. eigenvalues -- 0.14459 0.14905 0.15114 0.15183 0.15640 Beta virt. eigenvalues -- 0.16075 0.16922 0.17418 0.18351 0.18550 Beta virt. eigenvalues -- 0.18930 0.20013 0.20442 0.20854 0.21432 Beta virt. eigenvalues -- 0.21682 0.21981 0.22704 0.23060 0.23245 Beta virt. eigenvalues -- 0.24206 0.24283 0.24540 0.25430 0.26070 Beta virt. eigenvalues -- 0.26119 0.26785 0.27319 0.27589 0.28267 Beta virt. eigenvalues -- 0.28448 0.28873 0.29074 0.29498 0.29983 Beta virt. eigenvalues -- 0.30752 0.31164 0.31259 0.31769 0.32211 Beta virt. eigenvalues -- 0.33536 0.34177 0.34363 0.34789 0.35461 Beta virt. eigenvalues -- 0.35680 0.36091 0.36726 0.37070 0.37696 Beta virt. eigenvalues -- 0.37838 0.38294 0.38458 0.39062 0.39272 Beta virt. eigenvalues -- 0.39653 0.40083 0.40598 0.41009 0.41410 Beta virt. eigenvalues -- 0.41799 0.42123 0.42726 0.43096 0.43415 Beta virt. eigenvalues -- 0.43996 0.44889 0.45296 0.45793 0.46244 Beta virt. eigenvalues -- 0.46607 0.46864 0.47423 0.47488 0.48041 Beta virt. eigenvalues -- 0.48788 0.49261 0.50104 0.50361 0.51356 Beta virt. eigenvalues -- 0.51459 0.51837 0.52734 0.53128 0.53388 Beta virt. eigenvalues -- 0.53980 0.54509 0.54987 0.55240 0.55648 Beta virt. eigenvalues -- 0.56369 0.56668 0.57712 0.58291 0.58650 Beta virt. eigenvalues -- 0.58767 0.59830 0.60439 0.60669 0.60969 Beta virt. eigenvalues -- 0.61760 0.62296 0.63029 0.63184 0.63523 Beta virt. eigenvalues -- 0.63967 0.64911 0.65500 0.65794 0.67171 Beta virt. eigenvalues -- 0.67462 0.68830 0.69202 0.70314 0.70873 Beta virt. eigenvalues -- 0.71487 0.72428 0.73302 0.73387 0.74012 Beta virt. eigenvalues -- 0.75289 0.75705 0.76154 0.76627 0.77354 Beta virt. eigenvalues -- 0.78225 0.78630 0.79153 0.79868 0.80283 Beta virt. eigenvalues -- 0.80968 0.81708 0.81757 0.83080 0.83553 Beta virt. eigenvalues -- 0.84038 0.84532 0.84720 0.85276 0.85915 Beta virt. eigenvalues -- 0.86822 0.86910 0.87682 0.87935 0.88503 Beta virt. eigenvalues -- 0.88813 0.89246 0.90252 0.90374 0.91604 Beta virt. eigenvalues -- 0.91900 0.92970 0.93632 0.93862 0.94349 Beta virt. eigenvalues -- 0.94479 0.95049 0.95703 0.96728 0.97102 Beta virt. eigenvalues -- 0.97555 0.98240 0.98573 0.99661 1.00341 Beta virt. eigenvalues -- 1.01131 1.01334 1.01918 1.02456 1.03101 Beta virt. eigenvalues -- 1.03987 1.04109 1.05156 1.05735 1.06611 Beta virt. eigenvalues -- 1.07236 1.08243 1.08660 1.09025 1.09942 Beta virt. eigenvalues -- 1.10381 1.11766 1.11967 1.12345 1.13002 Beta virt. eigenvalues -- 1.13920 1.14237 1.14680 1.15322 1.15748 Beta virt. eigenvalues -- 1.17495 1.18017 1.19051 1.19159 1.20434 Beta virt. eigenvalues -- 1.21067 1.22082 1.22682 1.23186 1.24055 Beta virt. eigenvalues -- 1.24650 1.25065 1.25209 1.25758 1.26797 Beta virt. eigenvalues -- 1.26975 1.27837 1.28717 1.29158 1.30180 Beta virt. eigenvalues -- 1.30806 1.32013 1.33019 1.33695 1.34699 Beta virt. eigenvalues -- 1.35282 1.35991 1.37204 1.38106 1.39003 Beta virt. eigenvalues -- 1.39381 1.40059 1.41167 1.41808 1.42338 Beta virt. eigenvalues -- 1.43065 1.44485 1.44984 1.45402 1.45920 Beta virt. eigenvalues -- 1.46708 1.47213 1.48085 1.48548 1.49687 Beta virt. eigenvalues -- 1.50284 1.51114 1.51707 1.52174 1.53692 Beta virt. eigenvalues -- 1.53922 1.55005 1.55977 1.56335 1.57653 Beta virt. eigenvalues -- 1.58253 1.58463 1.59495 1.59696 1.59870 Beta virt. eigenvalues -- 1.60552 1.61159 1.62259 1.62390 1.63401 Beta virt. eigenvalues -- 1.63879 1.64393 1.64913 1.65274 1.65579 Beta virt. eigenvalues -- 1.66566 1.66864 1.67555 1.68460 1.69235 Beta virt. eigenvalues -- 1.69775 1.70842 1.71432 1.72149 1.72707 Beta virt. eigenvalues -- 1.73842 1.74542 1.75369 1.76100 1.76273 Beta virt. eigenvalues -- 1.77807 1.78225 1.78792 1.79760 1.80432 Beta virt. eigenvalues -- 1.80908 1.81660 1.82691 1.83094 1.84257 Beta virt. eigenvalues -- 1.84906 1.85575 1.86380 1.87125 1.88023 Beta virt. eigenvalues -- 1.88362 1.89487 1.90280 1.91765 1.92448 Beta virt. eigenvalues -- 1.93464 1.94351 1.94665 1.95338 1.97141 Beta virt. eigenvalues -- 1.97300 1.98520 2.00007 2.00812 2.02019 Beta virt. eigenvalues -- 2.02397 2.02589 2.03867 2.03987 2.04295 Beta virt. eigenvalues -- 2.05689 2.07071 2.07755 2.09062 2.09695 Beta virt. eigenvalues -- 2.10788 2.11357 2.11691 2.13385 2.13877 Beta virt. eigenvalues -- 2.14593 2.16228 2.16766 2.18093 2.18887 Beta virt. eigenvalues -- 2.19458 2.20064 2.20537 2.21474 2.22755 Beta virt. eigenvalues -- 2.23738 2.23829 2.24788 2.26203 2.26775 Beta virt. eigenvalues -- 2.28471 2.28940 2.29851 2.30553 2.33530 Beta virt. eigenvalues -- 2.34085 2.35901 2.37449 2.37918 2.39376 Beta virt. eigenvalues -- 2.40485 2.40720 2.43496 2.43951 2.45039 Beta virt. eigenvalues -- 2.46264 2.48363 2.50250 2.50981 2.52286 Beta virt. eigenvalues -- 2.53476 2.55907 2.56511 2.58917 2.60064 Beta virt. eigenvalues -- 2.62320 2.63050 2.64076 2.65653 2.69417 Beta virt. eigenvalues -- 2.70371 2.71783 2.72461 2.75258 2.78244 Beta virt. eigenvalues -- 2.79902 2.81200 2.83367 2.86779 2.88448 Beta virt. eigenvalues -- 2.91590 2.93130 2.94074 2.95481 2.96585 Beta virt. eigenvalues -- 2.99166 3.00857 3.02160 3.05471 3.06330 Beta virt. eigenvalues -- 3.08939 3.10985 3.12119 3.14661 3.16906 Beta virt. eigenvalues -- 3.21378 3.22544 3.25281 3.27921 3.28556 Beta virt. eigenvalues -- 3.30545 3.31022 3.32340 3.32898 3.34590 Beta virt. eigenvalues -- 3.35859 3.36483 3.38226 3.38671 3.40587 Beta virt. eigenvalues -- 3.42072 3.43217 3.45351 3.46297 3.46989 Beta virt. eigenvalues -- 3.48043 3.50642 3.51986 3.53368 3.53617 Beta virt. eigenvalues -- 3.55276 3.55886 3.56386 3.56838 3.58490 Beta virt. eigenvalues -- 3.59426 3.60232 3.60920 3.61448 3.62951 Beta virt. eigenvalues -- 3.63999 3.65370 3.66807 3.67419 3.68289 Beta virt. eigenvalues -- 3.70386 3.71349 3.72268 3.73069 3.74407 Beta virt. eigenvalues -- 3.75409 3.75792 3.76371 3.77256 3.79032 Beta virt. eigenvalues -- 3.80405 3.81252 3.82181 3.82643 3.83844 Beta virt. eigenvalues -- 3.85133 3.86465 3.88200 3.88906 3.89927 Beta virt. eigenvalues -- 3.91352 3.92670 3.93716 3.94657 3.95759 Beta virt. eigenvalues -- 3.97150 3.98481 3.99335 4.00697 4.01837 Beta virt. eigenvalues -- 4.02547 4.03437 4.04816 4.05120 4.06994 Beta virt. eigenvalues -- 4.07968 4.09931 4.11149 4.12160 4.12667 Beta virt. eigenvalues -- 4.13002 4.15222 4.16791 4.17477 4.19553 Beta virt. eigenvalues -- 4.20422 4.22036 4.23419 4.24625 4.25534 Beta virt. eigenvalues -- 4.28248 4.29718 4.30888 4.33177 4.34237 Beta virt. eigenvalues -- 4.35427 4.36773 4.37625 4.38907 4.39777 Beta virt. eigenvalues -- 4.41431 4.42904 4.44682 4.45220 4.45915 Beta virt. eigenvalues -- 4.47842 4.49299 4.49863 4.51298 4.53961 Beta virt. eigenvalues -- 4.54276 4.55723 4.56454 4.57633 4.60537 Beta virt. eigenvalues -- 4.61020 4.61993 4.63178 4.64876 4.66325 Beta virt. eigenvalues -- 4.67704 4.68375 4.70217 4.71637 4.72783 Beta virt. eigenvalues -- 4.74032 4.75063 4.77138 4.79102 4.79562 Beta virt. eigenvalues -- 4.80927 4.82159 4.84571 4.86464 4.87290 Beta virt. eigenvalues -- 4.89012 4.90058 4.91702 4.93789 4.94287 Beta virt. eigenvalues -- 4.95954 4.96619 4.97695 5.01040 5.02441 Beta virt. eigenvalues -- 5.05163 5.06471 5.07281 5.08207 5.10409 Beta virt. eigenvalues -- 5.10613 5.11487 5.13480 5.14279 5.16023 Beta virt. eigenvalues -- 5.17059 5.18117 5.19947 5.21389 5.23398 Beta virt. eigenvalues -- 5.24199 5.25722 5.26059 5.26995 5.28871 Beta virt. eigenvalues -- 5.30979 5.32326 5.34387 5.36784 5.38125 Beta virt. eigenvalues -- 5.39142 5.40097 5.41277 5.43767 5.45387 Beta virt. eigenvalues -- 5.46405 5.48350 5.49114 5.52305 5.53238 Beta virt. eigenvalues -- 5.55693 5.57650 5.60372 5.62453 5.64716 Beta virt. eigenvalues -- 5.65326 5.67799 5.69649 5.71546 5.76349 Beta virt. eigenvalues -- 5.81019 5.82448 5.85371 5.87710 5.89956 Beta virt. eigenvalues -- 5.90195 5.92008 5.92906 5.95273 5.97491 Beta virt. eigenvalues -- 5.99809 6.01327 6.02022 6.06080 6.06727 Beta virt. eigenvalues -- 6.11526 6.14382 6.16446 6.21365 6.24695 Beta virt. eigenvalues -- 6.26318 6.30453 6.33532 6.39560 6.48131 Beta virt. eigenvalues -- 6.50137 6.51426 6.54083 6.58478 6.60238 Beta virt. eigenvalues -- 6.61374 6.64206 6.65512 6.68154 6.70327 Beta virt. eigenvalues -- 6.72247 6.74175 6.76027 6.78251 6.81870 Beta virt. eigenvalues -- 6.83153 6.87043 6.91877 6.96327 6.99421 Beta virt. eigenvalues -- 7.05679 7.06264 7.16075 7.19321 7.20609 Beta virt. eigenvalues -- 7.25626 7.27307 7.29414 7.35746 7.39510 Beta virt. eigenvalues -- 7.46615 7.54893 7.68416 7.80303 7.93945 Beta virt. eigenvalues -- 7.97281 8.27626 8.37892 13.31389 14.72236 Beta virt. eigenvalues -- 16.95620 17.42696 17.59584 17.74878 18.27277 Beta virt. eigenvalues -- 18.55423 19.44792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367142 0.462964 0.015573 0.001372 -0.059945 -0.013601 2 C 0.462964 7.182020 0.494482 0.443830 -0.521523 -0.038013 3 H 0.015573 0.494482 0.362778 0.004996 -0.053086 -0.034698 4 H 0.001372 0.443830 0.004996 0.376976 -0.022358 0.005259 5 C -0.059945 -0.521523 -0.053086 -0.022358 5.828253 -0.087745 6 C -0.013601 -0.038013 -0.034698 0.005259 -0.087745 6.296624 7 H -0.011820 -0.031512 -0.002006 0.001670 -0.036254 0.390833 8 H -0.021612 -0.142536 -0.018413 -0.006325 -0.093995 0.445847 9 C 0.003931 0.019558 0.010420 -0.002580 0.033665 -0.204110 10 H -0.000443 -0.002864 0.000829 -0.000556 -0.028811 -0.018922 11 H 0.001024 0.012215 0.001227 0.000599 -0.000195 -0.153540 12 C 0.000859 -0.001227 0.001918 0.001649 0.014251 0.121421 13 H -0.000749 -0.002754 0.000514 0.000221 0.015228 -0.036334 14 H 0.000318 0.001691 -0.000015 0.000247 -0.015792 0.019935 15 C -0.002221 -0.210521 -0.027203 -0.051612 -0.675854 0.017233 16 H -0.003524 -0.046811 -0.006484 -0.003962 -0.062060 -0.003614 17 H 0.001254 0.033320 0.002782 -0.004473 -0.048261 -0.057478 18 H 0.000343 -0.057679 -0.008052 -0.009739 -0.113138 0.019528 19 O 0.009249 0.032612 -0.003559 -0.010664 -0.594893 0.058017 20 H 0.000496 -0.034168 -0.003589 0.007072 0.042183 0.052396 21 O -0.000010 -0.000290 0.000027 -0.000059 0.000807 -0.012795 22 O -0.000032 -0.000191 0.000042 -0.000019 0.001809 -0.012325 7 8 9 10 11 12 1 H -0.011820 -0.021612 0.003931 -0.000443 0.001024 0.000859 2 C -0.031512 -0.142536 0.019558 -0.002864 0.012215 -0.001227 3 H -0.002006 -0.018413 0.010420 0.000829 0.001227 0.001918 4 H 0.001670 -0.006325 -0.002580 -0.000556 0.000599 0.001649 5 C -0.036254 -0.093995 0.033665 -0.028811 -0.000195 0.014251 6 C 0.390833 0.445847 -0.204110 -0.018922 -0.153540 0.121421 7 H 0.660921 -0.075725 -0.105211 -0.012113 -0.060094 0.005984 8 H -0.075725 0.681102 -0.196692 0.012009 -0.022885 -0.014962 9 C -0.105211 -0.196692 6.093878 0.372878 0.489227 -0.136182 10 H -0.012113 0.012009 0.372878 0.610866 -0.040117 0.026642 11 H -0.060094 -0.022885 0.489227 -0.040117 0.658692 -0.106221 12 C 0.005984 -0.014962 -0.136182 0.026642 -0.106221 5.786266 13 H 0.004002 0.000786 0.016348 -0.013305 -0.000975 0.275183 14 H 0.002238 -0.012889 0.019925 0.001967 -0.018244 0.374923 15 C -0.008792 0.081283 -0.054273 0.002036 -0.000175 -0.038033 16 H 0.004836 0.010409 -0.006495 -0.003470 -0.000903 -0.001428 17 H -0.006088 0.003311 -0.010067 -0.014129 0.000240 -0.004381 18 H 0.001911 0.003692 0.007947 0.003969 -0.000725 -0.003350 19 O 0.004662 0.038063 -0.038716 0.007514 0.002129 -0.013914 20 H -0.001543 0.001522 -0.006703 -0.000509 -0.001149 0.012593 21 O 0.001008 0.000824 0.029325 0.002346 -0.005436 -0.088001 22 O 0.001276 0.000637 0.055761 -0.022784 -0.029802 -0.076069 13 14 15 16 17 18 1 H -0.000749 0.000318 -0.002221 -0.003524 0.001254 0.000343 2 C -0.002754 0.001691 -0.210521 -0.046811 0.033320 -0.057679 3 H 0.000514 -0.000015 -0.027203 -0.006484 0.002782 -0.008052 4 H 0.000221 0.000247 -0.051612 -0.003962 -0.004473 -0.009739 5 C 0.015228 -0.015792 -0.675854 -0.062060 -0.048261 -0.113138 6 C -0.036334 0.019935 0.017233 -0.003614 -0.057478 0.019528 7 H 0.004002 0.002238 -0.008792 0.004836 -0.006088 0.001911 8 H 0.000786 -0.012889 0.081283 0.010409 0.003311 0.003692 9 C 0.016348 0.019925 -0.054273 -0.006495 -0.010067 0.007947 10 H -0.013305 0.001967 0.002036 -0.003470 -0.014129 0.003969 11 H -0.000975 -0.018244 -0.000175 -0.000903 0.000240 -0.000725 12 C 0.275183 0.374923 -0.038033 -0.001428 -0.004381 -0.003350 13 H 0.467185 -0.053496 -0.011657 -0.000123 -0.001773 -0.004444 14 H -0.053496 0.413696 -0.001834 0.000497 -0.000381 0.000076 15 C -0.011657 -0.001834 6.959342 0.433736 0.334809 0.585340 16 H -0.000123 0.000497 0.433736 0.349560 -0.007904 0.019348 17 H -0.001773 -0.000381 0.334809 -0.007904 0.463813 -0.051888 18 H -0.004444 0.000076 0.585340 0.019348 -0.051888 0.485460 19 O 0.022782 -0.003413 0.061065 -0.001343 0.061827 -0.030290 20 H -0.002324 0.000950 -0.017717 0.001473 -0.010899 0.005630 21 O 0.063823 -0.061205 0.003968 -0.000769 -0.004396 0.000386 22 O -0.006532 0.027712 -0.001519 0.000166 0.000573 -0.000103 19 20 21 22 1 H 0.009249 0.000496 -0.000010 -0.000032 2 C 0.032612 -0.034168 -0.000290 -0.000191 3 H -0.003559 -0.003589 0.000027 0.000042 4 H -0.010664 0.007072 -0.000059 -0.000019 5 C -0.594893 0.042183 0.000807 0.001809 6 C 0.058017 0.052396 -0.012795 -0.012325 7 H 0.004662 -0.001543 0.001008 0.001276 8 H 0.038063 0.001522 0.000824 0.000637 9 C -0.038716 -0.006703 0.029325 0.055761 10 H 0.007514 -0.000509 0.002346 -0.022784 11 H 0.002129 -0.001149 -0.005436 -0.029802 12 C -0.013914 0.012593 -0.088001 -0.076069 13 H 0.022782 -0.002324 0.063823 -0.006532 14 H -0.003413 0.000950 -0.061205 0.027712 15 C 0.061065 -0.017717 0.003968 -0.001519 16 H -0.001343 0.001473 -0.000769 0.000166 17 H 0.061827 -0.010899 -0.004396 0.000573 18 H -0.030290 0.005630 0.000386 -0.000103 19 O 9.210573 0.044446 0.001468 -0.001359 20 H 0.044446 0.814571 0.000261 0.000252 21 O 0.001468 0.000261 8.583660 -0.271426 22 O -0.001359 0.000252 -0.271426 8.689120 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000061 -0.000754 -0.000536 0.000493 0.000670 -0.000402 2 C -0.000754 -0.002550 -0.002049 0.001515 0.000552 0.004050 3 H -0.000536 -0.002049 0.000478 -0.000486 0.003012 0.001057 4 H 0.000493 0.001515 -0.000486 0.000569 -0.002812 0.000857 5 C 0.000670 0.000552 0.003012 -0.002812 0.018000 -0.009443 6 C -0.000402 0.004050 0.001057 0.000857 -0.009443 0.004894 7 H -0.000346 -0.000232 0.000859 -0.000360 0.000740 0.011160 8 H 0.001227 0.003393 -0.000339 0.000374 -0.005939 -0.024628 9 C -0.000157 -0.003451 -0.002825 0.000390 0.006896 0.023532 10 H -0.000118 -0.000621 -0.000188 -0.000006 -0.008923 -0.018984 11 H -0.000038 -0.000467 -0.000100 0.000007 0.002414 0.006926 12 C -0.000031 -0.000208 0.000155 -0.000053 0.001215 0.011062 13 H -0.000003 0.000485 0.000139 -0.000037 -0.002624 -0.005813 14 H -0.000021 -0.000485 -0.000020 -0.000010 0.000954 -0.000336 15 C -0.000240 0.000414 0.000990 -0.000526 -0.002861 -0.000157 16 H -0.000007 0.000102 0.000318 -0.000080 0.000787 -0.002053 17 H -0.000002 0.000427 0.000131 -0.000034 0.000774 -0.001345 18 H -0.000125 -0.001361 0.000059 -0.000406 -0.000917 0.001109 19 O 0.000439 0.001661 -0.000515 0.000662 -0.003204 -0.003370 20 H -0.000125 -0.000250 0.000037 -0.000117 0.000902 0.000370 21 O -0.000002 -0.000122 0.000000 0.000006 -0.001112 0.000250 22 O 0.000020 0.000106 -0.000029 0.000005 0.000413 0.003966 7 8 9 10 11 12 1 H -0.000346 0.001227 -0.000157 -0.000118 -0.000038 -0.000031 2 C -0.000232 0.003393 -0.003451 -0.000621 -0.000467 -0.000208 3 H 0.000859 -0.000339 -0.002825 -0.000188 -0.000100 0.000155 4 H -0.000360 0.000374 0.000390 -0.000006 0.000007 -0.000053 5 C 0.000740 -0.005939 0.006896 -0.008923 0.002414 0.001215 6 C 0.011160 -0.024628 0.023532 -0.018984 0.006926 0.011062 7 H 0.005112 -0.005041 -0.008646 -0.003841 -0.000615 0.000076 8 H -0.005041 0.009152 0.014009 0.008515 0.001982 0.003079 9 C -0.008646 0.014009 0.035259 -0.038697 -0.003793 -0.011712 10 H -0.003841 0.008515 -0.038697 0.081898 -0.011569 -0.003870 11 H -0.000615 0.001982 -0.003793 -0.011569 -0.002778 0.003118 12 C 0.000076 0.003079 -0.011712 -0.003870 0.003118 -0.020325 13 H -0.000340 -0.000115 0.000297 0.004977 0.001476 0.005974 14 H 0.001092 -0.002468 0.006477 -0.006572 -0.000009 -0.000854 15 C 0.001801 -0.002973 0.000529 -0.002558 -0.000130 -0.000358 16 H 0.000531 -0.000677 0.002072 0.000050 0.000104 -0.000302 17 H 0.000502 -0.000585 0.003436 -0.002623 0.000104 -0.000193 18 H 0.000634 -0.000311 -0.003222 -0.001619 -0.000084 0.000118 19 O -0.001318 0.002637 0.002861 0.001982 0.000243 0.001128 20 H 0.000128 -0.000766 -0.000208 -0.000172 0.000035 -0.000583 21 O -0.000332 0.000219 -0.016331 0.026834 -0.007558 -0.017159 22 O 0.000288 -0.000217 -0.004145 -0.015497 0.011795 0.016796 13 14 15 16 17 18 1 H -0.000003 -0.000021 -0.000240 -0.000007 -0.000002 -0.000125 2 C 0.000485 -0.000485 0.000414 0.000102 0.000427 -0.001361 3 H 0.000139 -0.000020 0.000990 0.000318 0.000131 0.000059 4 H -0.000037 -0.000010 -0.000526 -0.000080 -0.000034 -0.000406 5 C -0.002624 0.000954 -0.002861 0.000787 0.000774 -0.000917 6 C -0.005813 -0.000336 -0.000157 -0.002053 -0.001345 0.001109 7 H -0.000340 0.001092 0.001801 0.000531 0.000502 0.000634 8 H -0.000115 -0.002468 -0.002973 -0.000677 -0.000585 -0.000311 9 C 0.000297 0.006477 0.000529 0.002072 0.003436 -0.003222 10 H 0.004977 -0.006572 -0.002558 0.000050 -0.002623 -0.001619 11 H 0.001476 -0.000009 -0.000130 0.000104 0.000104 -0.000084 12 C 0.005974 -0.000854 -0.000358 -0.000302 -0.000193 0.000118 13 H 0.002362 -0.000460 -0.000452 -0.000172 -0.001118 -0.000170 14 H -0.000460 0.003689 0.000225 0.000074 0.000056 0.000161 15 C -0.000452 0.000225 0.005489 -0.000354 -0.000060 0.003268 16 H -0.000172 0.000074 -0.000354 0.000006 -0.001200 0.000887 17 H -0.001118 0.000056 -0.000060 -0.001200 0.000427 0.001501 18 H -0.000170 0.000161 0.003268 0.000887 0.001501 0.001674 19 O 0.000682 -0.000838 -0.002574 -0.000233 -0.000490 -0.001419 20 H -0.000295 0.000077 0.000617 0.000022 0.000155 0.000191 21 O -0.001050 0.003305 0.000456 0.000015 -0.000049 -0.000018 22 O 0.001256 -0.008091 0.000004 0.000103 0.000067 0.000003 19 20 21 22 1 H 0.000439 -0.000125 -0.000002 0.000020 2 C 0.001661 -0.000250 -0.000122 0.000106 3 H -0.000515 0.000037 0.000000 -0.000029 4 H 0.000662 -0.000117 0.000006 0.000005 5 C -0.003204 0.000902 -0.001112 0.000413 6 C -0.003370 0.000370 0.000250 0.003966 7 H -0.001318 0.000128 -0.000332 0.000288 8 H 0.002637 -0.000766 0.000219 -0.000217 9 C 0.002861 -0.000208 -0.016331 -0.004145 10 H 0.001982 -0.000172 0.026834 -0.015497 11 H 0.000243 0.000035 -0.007558 0.011795 12 C 0.001128 -0.000583 -0.017159 0.016796 13 H 0.000682 -0.000295 -0.001050 0.001256 14 H -0.000838 0.000077 0.003305 -0.008091 15 C -0.002574 0.000617 0.000456 0.000004 16 H -0.000233 0.000022 0.000015 0.000103 17 H -0.000490 0.000155 -0.000049 0.000067 18 H -0.001419 0.000191 -0.000018 0.000003 19 O 0.003888 -0.001380 -0.000074 0.000006 20 H -0.001380 0.000965 0.000048 0.000000 21 O -0.000074 0.000048 0.467041 -0.159819 22 O 0.000006 0.000000 -0.159819 0.852855 Mulliken charges and spin densities: 1 2 1 H 0.249431 -0.000120 2 C -1.592603 0.000158 3 H 0.261514 0.000149 4 H 0.268455 -0.000047 5 C 2.477713 -0.000508 6 C -0.753919 0.002701 7 H 0.271817 0.001853 8 H 0.326551 0.000527 9 C -0.391831 0.002569 10 H 0.116967 0.008398 11 H 0.275106 0.001063 12 C -0.137921 -0.012925 13 H 0.268394 0.004998 14 H 0.303095 -0.004055 15 C -1.377399 0.000549 16 H 0.328865 -0.000005 17 H 0.320190 -0.000117 18 H 0.145778 -0.000046 19 O -0.856258 0.000774 20 H 0.094757 -0.000349 21 O -0.243518 0.294547 22 O -0.355187 0.699885 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.813202 0.000140 5 C 2.477713 -0.000508 6 C -0.155551 0.005081 9 C 0.000242 0.012031 12 C 0.433569 -0.011983 15 C -0.582566 0.000381 19 O -0.761500 0.000425 21 O -0.243518 0.294547 22 O -0.355187 0.699885 Electronic spatial extent (au): = 1686.2808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7178 Y= 1.1133 Z= -0.4031 Tot= 3.9018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6811 YY= -57.7341 ZZ= -51.9390 XY= -2.6843 XZ= -0.2132 YZ= -0.2889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2297 YY= 1.7173 ZZ= 7.5124 XY= -2.6843 XZ= -0.2132 YZ= -0.2889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7899 YYY= -1.2588 ZZZ= -13.8348 XYY= 8.0411 XXY= -2.9660 XXZ= -2.4060 XZZ= 2.5660 YZZ= -1.3305 YYZ= 2.0528 XYZ= 2.5304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1815.1577 YYYY= -272.9868 ZZZZ= -223.8564 XXXY= -2.2556 XXXZ= -0.7436 YYYX= -0.3413 YYYZ= 2.1054 ZZZX= 15.3945 ZZZY= 9.4192 XXYY= -316.7591 XXZZ= -301.0062 YYZZ= -86.2091 XXYZ= 6.2598 YYXZ= -3.6265 ZZXY= -1.2075 N-N= 4.906460801378D+02 E-N=-2.061370063050D+03 KE= 4.593196990369D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00146 -0.00052 -0.00049 2 C(13) -0.00009 -0.09572 -0.03415 -0.03193 3 H(1) 0.00001 0.03121 0.01114 0.01041 4 H(1) -0.00001 -0.02319 -0.00827 -0.00773 5 C(13) 0.00030 0.34180 0.12196 0.11401 6 C(13) -0.00052 -0.58556 -0.20894 -0.19532 7 H(1) 0.00036 1.60518 0.57277 0.53543 8 H(1) 0.00000 0.00698 0.00249 0.00233 9 C(13) 0.00595 6.69050 2.38734 2.23171 10 H(1) -0.00022 -0.96748 -0.34522 -0.32272 11 H(1) -0.00026 -1.14700 -0.40928 -0.38260 12 C(13) -0.01082 -12.16229 -4.33981 -4.05690 13 H(1) 0.00034 1.50272 0.53621 0.50125 14 H(1) 0.00341 15.22283 5.43188 5.07779 15 C(13) -0.00002 -0.02066 -0.00737 -0.00689 16 H(1) 0.00000 -0.00431 -0.00154 -0.00144 17 H(1) 0.00000 -0.00706 -0.00252 -0.00235 18 H(1) 0.00000 -0.00036 -0.00013 -0.00012 19 O(17) -0.00001 0.00902 0.00322 0.00301 20 H(1) 0.00000 -0.00176 -0.00063 -0.00059 21 O(17) 0.04121 -24.98173 -8.91410 -8.33301 22 O(17) 0.03972 -24.07770 -8.59152 -8.03146 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000963 -0.000498 -0.000465 2 Atom 0.001084 -0.000514 -0.000571 3 Atom 0.000911 -0.000431 -0.000480 4 Atom 0.000823 -0.000413 -0.000410 5 Atom 0.002560 -0.001166 -0.001393 6 Atom 0.003630 -0.001024 -0.002607 7 Atom 0.002007 -0.000765 -0.001242 8 Atom 0.002677 -0.001269 -0.001407 9 Atom -0.000749 0.014084 -0.013336 10 Atom 0.004152 -0.004859 0.000707 11 Atom 0.008350 0.000186 -0.008536 12 Atom 0.018009 -0.006502 -0.011507 13 Atom 0.011188 -0.004362 -0.006826 14 Atom 0.009565 -0.008440 -0.001125 15 Atom 0.001713 -0.000912 -0.000800 16 Atom 0.001260 -0.000801 -0.000460 17 Atom 0.002108 -0.001082 -0.001025 18 Atom 0.001038 -0.000500 -0.000538 19 Atom 0.002092 -0.000859 -0.001233 20 Atom 0.001657 -0.001042 -0.000615 21 Atom -0.668714 -0.293610 0.962325 22 Atom -1.263914 -0.458891 1.722805 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000259 0.000337 -0.000051 2 Atom -0.000135 0.000101 0.000013 3 Atom -0.000253 -0.000071 0.000017 4 Atom 0.000039 0.000091 0.000004 5 Atom 0.000306 0.000007 -0.000053 6 Atom -0.002498 0.000336 -0.000484 7 Atom -0.001556 -0.000430 0.000303 8 Atom -0.001810 0.001219 -0.000492 9 Atom -0.013634 -0.006324 0.012610 10 Atom -0.001968 -0.006392 0.001212 11 Atom -0.008871 -0.004327 0.002274 12 Atom 0.000009 0.006009 0.000070 13 Atom 0.009292 0.002449 0.001639 14 Atom 0.001186 0.013306 -0.000398 15 Atom 0.000434 -0.000729 -0.000130 16 Atom 0.000029 -0.000874 -0.000023 17 Atom 0.001144 -0.001358 -0.000447 18 Atom 0.000415 -0.000366 -0.000093 19 Atom 0.001538 0.000715 0.000165 20 Atom 0.000387 0.001103 0.000162 21 Atom -0.273857 -0.444902 1.013240 22 Atom -0.514472 -0.859902 1.832528 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.292 -0.104 -0.098 0.2663 0.7161 -0.6452 1 H(1) Bbb -0.0005 -0.285 -0.102 -0.095 -0.0477 0.6784 0.7332 Bcc 0.0011 0.577 0.206 0.193 0.9627 -0.1644 0.2148 Baa -0.0006 -0.078 -0.028 -0.026 -0.0838 -0.3335 0.9390 2 C(13) Bbb -0.0005 -0.069 -0.025 -0.023 0.0578 0.9391 0.3387 Bcc 0.0011 0.148 0.053 0.049 0.9948 -0.0826 0.0594 Baa -0.0005 -0.259 -0.092 -0.086 -0.0297 -0.4180 0.9080 3 H(1) Bbb -0.0005 -0.254 -0.091 -0.085 0.1840 0.8905 0.4160 Bcc 0.0010 0.513 0.183 0.171 0.9825 -0.1795 -0.0504 Baa -0.0004 -0.223 -0.079 -0.074 -0.0495 -0.4706 0.8810 4 H(1) Bbb -0.0004 -0.221 -0.079 -0.074 -0.0624 0.8818 0.4675 Bcc 0.0008 0.443 0.158 0.148 0.9968 0.0318 0.0730 Baa -0.0014 -0.189 -0.067 -0.063 -0.0204 0.2403 0.9705 5 C(13) Bbb -0.0012 -0.158 -0.056 -0.053 -0.0788 0.9673 -0.2411 Bcc 0.0026 0.347 0.124 0.116 0.9967 0.0814 0.0008 Baa -0.0028 -0.373 -0.133 -0.125 0.1110 0.4070 0.9067 6 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 0.3911 0.8208 -0.4163 Bcc 0.0048 0.638 0.228 0.213 0.9136 -0.4009 0.0680 Baa -0.0015 -0.807 -0.288 -0.269 0.3179 0.8403 -0.4391 7 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 0.2867 0.3562 0.8893 Bcc 0.0028 1.478 0.528 0.493 0.9037 -0.4086 -0.1276 Baa -0.0020 -1.054 -0.376 -0.351 0.3465 0.9356 0.0674 8 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 -0.2562 0.0253 0.9663 Bcc 0.0037 1.984 0.708 0.662 0.9024 -0.3520 0.2485 Baa -0.0183 -2.460 -0.878 -0.820 0.0809 -0.3316 0.9399 9 C(13) Bbb -0.0088 -1.176 -0.419 -0.392 0.8765 0.4727 0.0913 Bcc 0.0271 3.635 1.297 1.213 -0.4746 0.8164 0.3289 Baa -0.0053 -2.817 -1.005 -0.939 0.2497 0.9657 0.0712 10 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.5664 -0.2053 0.7981 Bcc 0.0094 5.026 1.793 1.676 0.7854 -0.1590 -0.5983 Baa -0.0096 -5.113 -1.824 -1.706 0.2232 -0.0242 0.9745 11 H(1) Bbb -0.0055 -2.911 -1.039 -0.971 0.5163 0.8509 -0.0971 Bcc 0.0150 8.024 2.863 2.677 0.8268 -0.5248 -0.2024 Baa -0.0127 -1.702 -0.607 -0.568 -0.1921 -0.0108 0.9813 12 C(13) Bbb -0.0065 -0.872 -0.311 -0.291 -0.0029 0.9999 0.0105 Bcc 0.0192 2.574 0.919 0.859 0.9814 0.0009 0.1921 Baa -0.0088 -4.708 -1.680 -1.571 -0.3799 0.8872 -0.2620 13 H(1) Bbb -0.0071 -3.776 -1.347 -1.260 -0.2233 0.1869 0.9567 Bcc 0.0159 8.485 3.028 2.830 0.8977 0.4219 0.1271 Baa -0.0106 -5.647 -2.015 -1.884 -0.5164 0.4237 0.7442 14 H(1) Bbb -0.0080 -4.266 -1.522 -1.423 0.2159 0.9054 -0.3656 Bcc 0.0186 9.914 3.537 3.307 0.8287 0.0281 0.5590 Baa -0.0010 -0.135 -0.048 -0.045 0.1499 0.4977 0.8543 15 C(13) Bbb -0.0010 -0.131 -0.047 -0.044 -0.2603 0.8534 -0.4515 Bcc 0.0020 0.266 0.095 0.089 0.9538 0.1547 -0.2574 Baa -0.0008 -0.442 -0.158 -0.148 0.3602 0.3307 0.8723 16 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.1407 0.9436 -0.2996 Bcc 0.0016 0.868 0.310 0.290 0.9222 0.0148 -0.3864 Baa -0.0015 -0.819 -0.292 -0.273 0.2843 0.2059 0.9364 17 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 -0.3397 0.9349 -0.1025 Bcc 0.0030 1.593 0.568 0.531 0.8965 0.2890 -0.3357 Baa -0.0006 -0.330 -0.118 -0.110 0.1968 0.0769 0.9774 18 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.2504 0.9678 -0.0257 Bcc 0.0012 0.653 0.233 0.218 0.9479 0.2397 -0.2097 Baa -0.0016 0.115 0.041 0.038 -0.4160 0.7703 0.4833 19 O(17) Bbb -0.0013 0.093 0.033 0.031 0.0509 -0.5108 0.8582 Bcc 0.0029 -0.208 -0.074 -0.069 0.9079 0.3816 0.1733 Baa -0.0011 -0.586 -0.209 -0.195 -0.0664 0.9817 -0.1785 20 H(1) Bbb -0.0011 -0.566 -0.202 -0.189 -0.3892 0.1393 0.9105 Bcc 0.0022 1.152 0.411 0.384 0.9187 0.1299 0.3729 Baa -0.8641 62.527 22.311 20.857 0.2698 0.8684 -0.4160 21 O(17) Bbb -0.7801 56.446 20.141 18.828 0.9374 -0.1381 0.3197 Bcc 1.6442 -118.973 -42.453 -39.685 -0.2201 0.4762 0.8513 Baa -1.5217 110.108 39.289 36.728 0.6774 0.7027 -0.2174 22 O(17) Bbb -1.4783 106.968 38.169 35.681 0.6991 -0.5232 0.4873 Bcc 3.0000 -217.076 -77.458 -72.409 -0.2287 0.4821 0.8457 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M015\\0,2\H,-2.9029714 655,-1.0979818045,1.4354999576\C,-2.9947923166,-0.6018480463,0.4660998 185\H,-3.3291387221,-1.3454313818,-0.2576018496\H,-3.7565499986,0.1730 81372,0.5453430466\C,-1.6633421161,0.0154282736,0.0455582097\C,-0.5751 328159,-1.0705550694,0.0500124891\H,-0.9436619202,-1.9215971006,-0.526 9521134\H,-0.4645931567,-1.4284736614,1.0793102108\C,0.7975246182,-0.6 897297574,-0.4998842349\H,0.7223973056,-0.4036314881,-1.5502036947\H,1 .4396957317,-1.5706340679,-0.4577631638\C,1.4932043235,0.4154100642,0. 2708342845\H,1.0293742578,1.3873587041,0.1301773016\H,1.5504886465,0.1 928891447,1.3363504786\C,-1.7969589507,0.6870357698,-1.3129016908\H,-1 .97386227,-0.0550641013,-2.0916479737\H,-0.8954145221,1.2439977901,-1. 563626873\H,-2.6311289136,1.387291817,-1.3016734336\O,-1.319792338,1.0 653930343,0.955523444\H,-1.3813001056,0.7274925261,1.8502373332\O,2.84 84640919,0.5902850619,-0.2088326536\O,3.6236046364,-0.3859940793,0.165 0531068\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0460193\S2=0.75462 2\S2-1=0.\S2A=0.750014\RMSD=4.950e-09\RMSF=1.612e-05\Dipole=-1.4586288 ,-0.438309,0.1917169\Quadrupole=-6.8769647,1.2849353,5.5920293,1.96204 38,0.2208426,-0.0692838\PG=C01 [X(C6H13O3)]\\@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 5 days 18 hours 19 minutes 15.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 02:30:41 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-r015-avtz.chk" ---- M015 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.9029714655,-1.0979818045,1.4354999576 C,0,-2.9947923166,-0.6018480463,0.4660998185 H,0,-3.3291387221,-1.3454313818,-0.2576018496 H,0,-3.7565499986,0.173081372,0.5453430466 C,0,-1.6633421161,0.0154282736,0.0455582097 C,0,-0.5751328159,-1.0705550694,0.0500124891 H,0,-0.9436619202,-1.9215971006,-0.5269521134 H,0,-0.4645931567,-1.4284736614,1.0793102108 C,0,0.7975246182,-0.6897297574,-0.4998842349 H,0,0.7223973056,-0.4036314881,-1.5502036947 H,0,1.4396957317,-1.5706340679,-0.4577631638 C,0,1.4932043235,0.4154100642,0.2708342845 H,0,1.0293742578,1.3873587041,0.1301773016 H,0,1.5504886465,0.1928891447,1.3363504786 C,0,-1.7969589507,0.6870357698,-1.3129016908 H,0,-1.97386227,-0.0550641013,-2.0916479737 H,0,-0.8954145221,1.2439977901,-1.563626873 H,0,-2.6311289136,1.387291817,-1.3016734336 O,0,-1.319792338,1.0653930343,0.955523444 H,0,-1.3813001056,0.7274925261,1.8502373332 O,0,2.8484640919,0.5902850619,-0.2088326536 O,0,3.6236046364,-0.3859940793,0.1650531068 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5266 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5374 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5213 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4313 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.527 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5163 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0861 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.09 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4482 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.089 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9584 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3014 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7566 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4891 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7711 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6018 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.125 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0122 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.3242 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.358 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.3189 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1235 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.2706 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.364 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.0614 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7566 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.3281 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.0118 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.903 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2194 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.4959 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.2925 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.2772 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8223 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2529 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.3865 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.9834 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.85 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 110.4257 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.3738 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.4001 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.4117 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.586 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.019 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9922 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5442 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7074 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9146 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6325 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8162 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.4745 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.2402 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.321 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.2756 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.4901 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.9289 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.4153 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.8191 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.6197 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 50.8523 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -63.2943 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 173.0254 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -71.8663 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 173.9871 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 50.3068 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 171.0665 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 56.9199 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -66.7604 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.0443 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.4073 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.0371 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.087 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.4613 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.1684 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.0575 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.5091 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.8611 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 51.1117 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -69.1057 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 169.7077 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -61.4683 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -178.1464 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 62.2266 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 60.7863 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -55.8917 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -175.5187 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 175.5957 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.9177 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -60.7093 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -70.8989 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 53.039 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 172.6004 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 53.4615 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 177.3994 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -63.0392 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 168.9666 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -67.0955 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 52.4659 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -72.8084 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 165.4698 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 49.4005 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 -2.902971 -1.097982 1.435500 2 6 0 -2.994792 -0.601848 0.466100 3 1 0 -3.329139 -1.345431 -0.257602 4 1 0 -3.756550 0.173081 0.545343 5 6 0 -1.663342 0.015428 0.045558 6 6 0 -0.575133 -1.070555 0.050012 7 1 0 -0.943662 -1.921597 -0.526952 8 1 0 -0.464593 -1.428474 1.079310 9 6 0 0.797525 -0.689730 -0.499884 10 1 0 0.722397 -0.403631 -1.550204 11 1 0 1.439696 -1.570634 -0.457763 12 6 0 1.493204 0.415410 0.270834 13 1 0 1.029374 1.387359 0.130177 14 1 0 1.550489 0.192889 1.336350 15 6 0 -1.796959 0.687036 -1.312902 16 1 0 -1.973862 -0.055064 -2.091648 17 1 0 -0.895415 1.243998 -1.563627 18 1 0 -2.631129 1.387292 -1.301673 19 8 0 -1.319792 1.065393 0.955523 20 1 0 -1.381300 0.727493 1.850237 21 8 0 2.848464 0.590285 -0.208833 22 8 0 3.623605 -0.385994 0.165053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092848 0.000000 3 H 1.763361 1.090160 0.000000 4 H 1.771038 1.089527 1.770108 0.000000 5 C 2.169862 1.526645 2.172262 2.157813 0.000000 6 C 2.709089 2.499513 2.784732 3.451579 1.537394 7 H 2.892828 2.633444 2.468809 3.667402 2.144242 8 H 2.486320 2.731528 3.162254 3.699605 2.142544 9 C 4.195957 3.914399 4.185450 4.751478 2.617369 10 H 4.747615 4.233470 4.355772 4.978442 2.900658 11 H 4.760946 4.632144 4.778343 5.572049 3.521047 12 C 4.793033 4.605981 5.160891 5.262509 3.189752 13 H 4.831576 4.501522 5.158987 4.954988 3.023256 14 H 4.637832 4.695585 5.358906 5.365701 3.467902 15 C 3.458795 2.502174 2.755387 2.749040 1.521290 16 H 3.793639 2.807729 2.620219 3.191198 2.160797 17 H 4.302315 3.454609 3.786008 3.712238 2.165311 18 H 3.707101 2.685880 3.007504 2.480393 2.152592 19 O 2.723421 2.413473 3.364702 2.627214 1.431254 20 H 2.412436 2.507257 3.540350 2.766213 1.960472 21 O 6.215552 6.001696 6.473960 6.661010 4.555389 22 O 6.687089 6.628756 7.031344 7.411064 5.303511 6 7 8 9 10 6 C 0.000000 7 H 1.092234 0.000000 8 H 1.095344 1.747214 0.000000 9 C 1.526959 2.133064 2.152333 0.000000 10 H 2.165425 2.475281 3.061632 1.091177 0.000000 11 H 2.137159 2.410053 2.451351 1.090940 1.752095 12 C 2.556340 3.469349 2.808293 1.516348 2.140363 13 H 2.936360 3.908181 3.325914 2.182894 2.474987 14 H 2.787333 3.763474 2.599123 2.172033 3.061661 15 C 2.537621 2.854960 3.460239 3.047593 2.755544 16 H 2.752158 2.644529 3.770825 3.258389 2.772089 17 H 2.839642 3.331368 3.783230 2.781527 2.309151 18 H 3.477813 3.794270 4.276856 4.088099 3.809897 19 O 2.436543 3.355789 2.639329 3.111543 3.550668 20 H 2.669024 3.586117 2.466348 3.504122 4.155476 21 O 3.813975 4.559712 4.087915 2.435057 2.703203 22 O 4.255732 4.867943 4.316942 2.919097 3.370374 11 12 13 14 15 11 H 0.000000 12 C 2.116149 0.000000 13 H 3.043642 1.086097 0.000000 14 H 2.518161 1.090010 1.775717 0.000000 15 C 4.037854 3.661581 3.249783 4.297455 0.000000 16 H 4.076630 4.221755 4.004562 4.922774 1.090162 17 H 3.820710 3.123669 2.567944 3.936641 1.088968 18 H 5.102266 4.519675 3.930583 5.086422 1.089185 19 O 4.069495 2.967192 2.510666 3.024038 2.348743 20 H 4.308859 3.294645 3.034037 3.024114 3.190589 21 O 2.591557 1.448237 2.014781 2.056758 4.775802 22 O 2.561392 2.278606 3.142615 2.450480 5.719987 16 17 18 19 20 16 H 0.000000 17 H 1.769016 0.000000 18 H 1.771002 1.761209 0.000000 19 O 3.311870 2.560882 2.630240 0.000000 20 H 4.062263 3.486736 3.454265 0.958370 0.000000 21 O 5.216924 4.034778 5.644064 4.353828 4.706326 22 O 6.044324 5.105560 6.664647 5.212345 5.397108 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 -2.913516 1.137682 -1.359585 2 6 0 -2.992207 0.604038 -0.409138 3 1 0 -3.321879 1.317432 0.346397 4 1 0 -3.751213 -0.171090 -0.509906 5 6 0 -1.653303 -0.022282 -0.027425 6 6 0 -0.570241 1.068544 -0.001849 7 1 0 -0.936230 1.894808 0.611597 8 1 0 -0.472863 1.466484 -1.017694 9 6 0 0.810219 0.673710 0.517802 10 1 0 0.748154 0.346903 1.557039 11 1 0 1.447802 1.558815 0.502714 12 6 0 1.502344 -0.397327 -0.302658 13 1 0 1.044610 -1.376310 -0.194592 14 1 0 1.546691 -0.133552 -1.359340 15 6 0 -1.768630 -0.746496 1.305443 16 1 0 -1.940249 -0.035915 2.114191 17 1 0 -0.861776 -1.308163 1.524531 18 1 0 -2.599628 -1.450000 1.276317 19 8 0 -1.315093 -1.034588 -0.981018 20 1 0 -1.388154 -0.662715 -1.861271 21 8 0 2.863672 -0.583743 0.154973 22 8 0 3.630067 0.410143 -0.189386 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6537347 0.7195549 0.7070650 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 490.6613931884 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 = 490.6460801378 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r015-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) = -462.046019337 A.U. after 1 cycles NFock= 1 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 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 0.12465287D+03 **** Warning!!: The largest beta MO coefficient is 0.12037235D+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= 6.79D+01 1.50D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.56D+00 4.62D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.50D-01 1.46D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.32D-02 1.49D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.71D-04 1.30D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.41D-06 1.12D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.41D-08 1.18D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.55D-10 9.45D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.50D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-14 8.04D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 5.99D-15 6.62D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.82D-15 4.50D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.12D-15 3.77D-09. 2 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 2.39D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 514 with 69 vectors. Isotropic polarizability for W= 0.000000 89.14 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 -- -19.36750 -19.31533 -19.26071 -10.35626 -10.34255 Alpha occ. eigenvalues -- -10.29649 -10.29559 -10.28517 -10.28080 -1.30173 Alpha occ. eigenvalues -- -1.13884 -0.98167 -0.91755 -0.86647 -0.80407 Alpha occ. eigenvalues -- -0.78028 -0.71441 -0.67402 -0.61401 -0.60473 Alpha occ. eigenvalues -- -0.59373 -0.58363 -0.55862 -0.55336 -0.51774 Alpha occ. eigenvalues -- -0.50770 -0.49669 -0.47740 -0.46562 -0.46144 Alpha occ. eigenvalues -- -0.44981 -0.44119 -0.43283 -0.41212 -0.37002 Alpha occ. eigenvalues -- -0.36162 -0.35539 Alpha virt. eigenvalues -- 0.02408 0.03422 0.03664 0.04019 0.05350 Alpha virt. eigenvalues -- 0.05425 0.05566 0.05644 0.06065 0.07704 Alpha virt. eigenvalues -- 0.07880 0.07920 0.08556 0.09811 0.10784 Alpha virt. eigenvalues -- 0.11000 0.11222 0.11729 0.11950 0.12191 Alpha virt. eigenvalues -- 0.12898 0.13457 0.13607 0.14289 0.14432 Alpha virt. eigenvalues -- 0.14854 0.15038 0.15157 0.15578 0.15942 Alpha virt. eigenvalues -- 0.16888 0.17259 0.18212 0.18469 0.18889 Alpha virt. eigenvalues -- 0.19960 0.20238 0.20826 0.21415 0.21660 Alpha virt. eigenvalues -- 0.21966 0.22566 0.22905 0.23158 0.23948 Alpha virt. eigenvalues -- 0.24243 0.24340 0.25375 0.26042 0.26104 Alpha virt. eigenvalues -- 0.26537 0.27085 0.27403 0.27974 0.28395 Alpha virt. eigenvalues -- 0.28701 0.28999 0.29408 0.29990 0.30709 Alpha virt. eigenvalues -- 0.31004 0.31169 0.31758 0.32148 0.33489 Alpha virt. eigenvalues -- 0.34167 0.34311 0.34767 0.35424 0.35646 Alpha virt. eigenvalues -- 0.36081 0.36694 0.37050 0.37656 0.37811 Alpha virt. eigenvalues -- 0.38286 0.38444 0.39007 0.39204 0.39627 Alpha virt. eigenvalues -- 0.40083 0.40572 0.40995 0.41365 0.41767 Alpha virt. eigenvalues -- 0.42084 0.42703 0.43081 0.43383 0.43970 Alpha virt. eigenvalues -- 0.44808 0.45259 0.45746 0.46210 0.46578 Alpha virt. eigenvalues -- 0.46848 0.47394 0.47457 0.48033 0.48772 Alpha virt. eigenvalues -- 0.49249 0.50065 0.50333 0.51326 0.51461 Alpha virt. eigenvalues -- 0.51825 0.52686 0.53092 0.53372 0.53978 Alpha virt. eigenvalues -- 0.54497 0.54964 0.55227 0.55626 0.56345 Alpha virt. eigenvalues -- 0.56651 0.57716 0.58263 0.58644 0.58739 Alpha virt. eigenvalues -- 0.59770 0.60407 0.60635 0.60932 0.61750 Alpha virt. eigenvalues -- 0.62250 0.62950 0.63180 0.63488 0.63882 Alpha virt. eigenvalues -- 0.64875 0.65454 0.65704 0.67136 0.67348 Alpha virt. eigenvalues -- 0.68793 0.69176 0.70209 0.70773 0.71474 Alpha virt. eigenvalues -- 0.72375 0.73237 0.73343 0.73936 0.75247 Alpha virt. eigenvalues -- 0.75631 0.76112 0.76572 0.77201 0.78164 Alpha virt. eigenvalues -- 0.78478 0.78925 0.79774 0.80178 0.80615 Alpha virt. eigenvalues -- 0.81595 0.81695 0.82967 0.83536 0.83793 Alpha virt. eigenvalues -- 0.84452 0.84694 0.85165 0.85848 0.86762 Alpha virt. eigenvalues -- 0.86840 0.87532 0.87883 0.88459 0.88772 Alpha virt. eigenvalues -- 0.89199 0.90175 0.90330 0.91566 0.91838 Alpha virt. eigenvalues -- 0.92909 0.93552 0.93811 0.94312 0.94451 Alpha virt. eigenvalues -- 0.94979 0.95612 0.96558 0.97038 0.97492 Alpha virt. eigenvalues -- 0.98138 0.98465 0.99563 1.00275 1.00992 Alpha virt. eigenvalues -- 1.01297 1.01876 1.02421 1.03039 1.03894 Alpha virt. eigenvalues -- 1.04049 1.05086 1.05672 1.06588 1.07131 Alpha virt. eigenvalues -- 1.08046 1.08625 1.08986 1.09867 1.10310 Alpha virt. eigenvalues -- 1.11743 1.11920 1.12323 1.12922 1.13761 Alpha virt. eigenvalues -- 1.14206 1.14643 1.15289 1.15712 1.17451 Alpha virt. eigenvalues -- 1.17986 1.18857 1.19111 1.20421 1.21050 Alpha virt. eigenvalues -- 1.22061 1.22626 1.23095 1.24041 1.24578 Alpha virt. eigenvalues -- 1.25003 1.25153 1.25595 1.26768 1.26904 Alpha virt. eigenvalues -- 1.27810 1.28694 1.29130 1.30158 1.30651 Alpha virt. eigenvalues -- 1.31933 1.32955 1.33646 1.34651 1.35218 Alpha virt. eigenvalues -- 1.35845 1.37172 1.38077 1.38915 1.39305 Alpha virt. eigenvalues -- 1.39996 1.41106 1.41751 1.42292 1.42892 Alpha virt. eigenvalues -- 1.44458 1.44974 1.45323 1.45887 1.46638 Alpha virt. eigenvalues -- 1.47168 1.48035 1.48465 1.49611 1.50254 Alpha virt. eigenvalues -- 1.51055 1.51609 1.52050 1.53663 1.53841 Alpha virt. eigenvalues -- 1.54919 1.55967 1.56297 1.57630 1.58211 Alpha virt. eigenvalues -- 1.58412 1.59471 1.59655 1.59838 1.60490 Alpha virt. eigenvalues -- 1.61059 1.62202 1.62339 1.63284 1.63738 Alpha virt. eigenvalues -- 1.64374 1.64882 1.65231 1.65553 1.66538 Alpha virt. eigenvalues -- 1.66765 1.67515 1.68417 1.69178 1.69695 Alpha virt. eigenvalues -- 1.70812 1.71391 1.72074 1.72662 1.73772 Alpha virt. eigenvalues -- 1.74507 1.75334 1.76057 1.76215 1.77779 Alpha virt. eigenvalues -- 1.78166 1.78705 1.79623 1.80404 1.80858 Alpha virt. eigenvalues -- 1.81587 1.82595 1.82975 1.84146 1.84860 Alpha virt. eigenvalues -- 1.85366 1.86286 1.87059 1.87977 1.88307 Alpha virt. eigenvalues -- 1.89423 1.90162 1.91694 1.92185 1.93388 Alpha virt. eigenvalues -- 1.94202 1.94585 1.95286 1.97085 1.97255 Alpha virt. eigenvalues -- 1.98387 1.99706 2.00646 2.01924 2.02099 Alpha virt. eigenvalues -- 2.02455 2.03589 2.03748 2.04156 2.05357 Alpha virt. eigenvalues -- 2.06736 2.07655 2.08858 2.09427 2.10554 Alpha virt. eigenvalues -- 2.11084 2.11420 2.12920 2.13561 2.14220 Alpha virt. eigenvalues -- 2.15767 2.16498 2.17782 2.18260 2.19009 Alpha virt. eigenvalues -- 2.19714 2.20311 2.21363 2.22430 2.23406 Alpha virt. eigenvalues -- 2.23700 2.24596 2.26066 2.26174 2.28068 Alpha virt. eigenvalues -- 2.28707 2.29660 2.30389 2.33386 2.33790 Alpha virt. eigenvalues -- 2.35766 2.37286 2.37712 2.38960 2.40021 Alpha virt. eigenvalues -- 2.40536 2.43227 2.43854 2.44830 2.46014 Alpha virt. eigenvalues -- 2.48120 2.50116 2.50864 2.52056 2.53329 Alpha virt. eigenvalues -- 2.55661 2.56215 2.58680 2.59682 2.62062 Alpha virt. eigenvalues -- 2.62866 2.63867 2.65588 2.69188 2.70174 Alpha virt. eigenvalues -- 2.71609 2.72395 2.74898 2.77764 2.79575 Alpha virt. eigenvalues -- 2.80977 2.83218 2.86473 2.88273 2.91423 Alpha virt. eigenvalues -- 2.92607 2.93894 2.95212 2.96461 2.98780 Alpha virt. eigenvalues -- 3.00226 3.02066 3.05418 3.06257 3.08762 Alpha virt. eigenvalues -- 3.10876 3.11858 3.14620 3.16008 3.20585 Alpha virt. eigenvalues -- 3.22426 3.25033 3.27717 3.28517 3.30416 Alpha virt. eigenvalues -- 3.30915 3.32025 3.32868 3.34540 3.35821 Alpha virt. eigenvalues -- 3.36303 3.37808 3.38420 3.40499 3.42015 Alpha virt. eigenvalues -- 3.43036 3.45248 3.46154 3.46930 3.47999 Alpha virt. eigenvalues -- 3.50591 3.51948 3.53301 3.53597 3.55174 Alpha virt. eigenvalues -- 3.55836 3.56362 3.56811 3.58473 3.59337 Alpha virt. eigenvalues -- 3.60210 3.60859 3.61429 3.62905 3.63959 Alpha virt. eigenvalues -- 3.65310 3.66788 3.67377 3.68233 3.70357 Alpha virt. eigenvalues -- 3.71315 3.72223 3.73031 3.74363 3.75371 Alpha virt. eigenvalues -- 3.75754 3.76302 3.77211 3.78957 3.80390 Alpha virt. eigenvalues -- 3.81234 3.82124 3.82589 3.83799 3.85093 Alpha virt. eigenvalues -- 3.86401 3.88157 3.88870 3.89903 3.91288 Alpha virt. eigenvalues -- 3.92599 3.93685 3.94614 3.95704 3.97073 Alpha virt. eigenvalues -- 3.98430 3.99261 4.00656 4.01815 4.02511 Alpha virt. eigenvalues -- 4.03387 4.04586 4.05093 4.06967 4.07935 Alpha virt. eigenvalues -- 4.09788 4.11099 4.12021 4.12587 4.12966 Alpha virt. eigenvalues -- 4.15141 4.16694 4.17398 4.19478 4.20346 Alpha virt. eigenvalues -- 4.21973 4.23262 4.24581 4.25467 4.27975 Alpha virt. eigenvalues -- 4.29549 4.30752 4.32811 4.33246 4.34972 Alpha virt. eigenvalues -- 4.35439 4.37501 4.38667 4.39690 4.41223 Alpha virt. eigenvalues -- 4.42746 4.44223 4.44906 4.45714 4.47720 Alpha virt. eigenvalues -- 4.49243 4.49762 4.50820 4.53858 4.54033 Alpha virt. eigenvalues -- 4.55622 4.56217 4.57489 4.60339 4.60448 Alpha virt. eigenvalues -- 4.61949 4.62997 4.64838 4.66285 4.67593 Alpha virt. eigenvalues -- 4.68273 4.69989 4.71336 4.72673 4.73998 Alpha virt. eigenvalues -- 4.74798 4.76918 4.78480 4.79295 4.80802 Alpha virt. eigenvalues -- 4.82053 4.84458 4.86441 4.87120 4.88943 Alpha virt. eigenvalues -- 4.89957 4.91675 4.93503 4.94260 4.95920 Alpha virt. eigenvalues -- 4.96577 4.97572 5.00984 5.02334 5.05098 Alpha virt. eigenvalues -- 5.06411 5.07249 5.08168 5.10376 5.10522 Alpha virt. eigenvalues -- 5.11417 5.13408 5.14223 5.15998 5.16995 Alpha virt. eigenvalues -- 5.18076 5.19922 5.21335 5.23380 5.24121 Alpha virt. eigenvalues -- 5.25673 5.25998 5.26979 5.28826 5.30914 Alpha virt. eigenvalues -- 5.32296 5.34358 5.36737 5.38090 5.39112 Alpha virt. eigenvalues -- 5.40075 5.41227 5.43747 5.45358 5.46358 Alpha virt. eigenvalues -- 5.48297 5.49100 5.52243 5.53204 5.55655 Alpha virt. eigenvalues -- 5.57474 5.60348 5.62412 5.64655 5.65268 Alpha virt. eigenvalues -- 5.67778 5.69420 5.71084 5.75991 5.80845 Alpha virt. eigenvalues -- 5.82428 5.84934 5.87636 5.88750 5.90180 Alpha virt. eigenvalues -- 5.91289 5.92628 5.94750 5.97319 5.99413 Alpha virt. eigenvalues -- 6.01263 6.01673 6.05433 6.06711 6.11324 Alpha virt. eigenvalues -- 6.13897 6.15594 6.20504 6.22054 6.23500 Alpha virt. eigenvalues -- 6.27018 6.32981 6.39309 6.46042 6.48302 Alpha virt. eigenvalues -- 6.50979 6.52938 6.58385 6.59552 6.60200 Alpha virt. eigenvalues -- 6.63101 6.64739 6.67949 6.68481 6.71809 Alpha virt. eigenvalues -- 6.73970 6.74793 6.76016 6.78116 6.79210 Alpha virt. eigenvalues -- 6.86400 6.90696 6.92408 6.96664 7.05653 Alpha virt. eigenvalues -- 7.06195 7.12077 7.17973 7.19949 7.24635 Alpha virt. eigenvalues -- 7.26512 7.27321 7.34448 7.39384 7.43575 Alpha virt. eigenvalues -- 7.54871 7.68338 7.79368 7.92677 7.97267 Alpha virt. eigenvalues -- 8.26591 8.37890 13.28465 14.70814 16.95617 Alpha virt. eigenvalues -- 17.42672 17.59575 17.74877 18.27277 18.55426 Alpha virt. eigenvalues -- 19.44789 Beta occ. eigenvalues -- -19.35853 -19.29862 -19.26071 -10.35625 -10.34290 Beta occ. eigenvalues -- -10.29649 -10.29530 -10.28517 -10.28080 -1.27334 Beta occ. eigenvalues -- -1.13883 -0.95363 -0.91363 -0.86069 -0.80399 Beta occ. eigenvalues -- -0.77321 -0.70927 -0.67291 -0.60070 -0.59991 Beta occ. eigenvalues -- -0.58380 -0.56307 -0.55508 -0.53196 -0.51222 Beta occ. eigenvalues -- -0.50667 -0.48195 -0.47717 -0.46124 -0.45374 Beta occ. eigenvalues -- -0.44468 -0.44035 -0.42197 -0.41143 -0.36655 Beta occ. eigenvalues -- -0.34333 Beta virt. eigenvalues -- -0.02594 0.02418 0.03438 0.03677 0.04046 Beta virt. eigenvalues -- 0.05371 0.05443 0.05593 0.05639 0.06143 Beta virt. eigenvalues -- 0.07730 0.07930 0.08004 0.08568 0.09828 Beta virt. eigenvalues -- 0.10814 0.11029 0.11242 0.11728 0.11982 Beta virt. eigenvalues -- 0.12202 0.12929 0.13487 0.13610 0.14307 Beta virt. eigenvalues -- 0.14459 0.14905 0.15114 0.15183 0.15640 Beta virt. eigenvalues -- 0.16075 0.16922 0.17418 0.18351 0.18550 Beta virt. eigenvalues -- 0.18930 0.20013 0.20442 0.20854 0.21432 Beta virt. eigenvalues -- 0.21682 0.21981 0.22704 0.23060 0.23245 Beta virt. eigenvalues -- 0.24206 0.24283 0.24540 0.25430 0.26070 Beta virt. eigenvalues -- 0.26119 0.26785 0.27319 0.27589 0.28267 Beta virt. eigenvalues -- 0.28448 0.28873 0.29074 0.29498 0.29983 Beta virt. eigenvalues -- 0.30752 0.31164 0.31259 0.31769 0.32211 Beta virt. eigenvalues -- 0.33536 0.34177 0.34363 0.34789 0.35461 Beta virt. eigenvalues -- 0.35680 0.36091 0.36726 0.37070 0.37696 Beta virt. eigenvalues -- 0.37838 0.38294 0.38458 0.39062 0.39272 Beta virt. eigenvalues -- 0.39653 0.40083 0.40598 0.41009 0.41410 Beta virt. eigenvalues -- 0.41799 0.42123 0.42726 0.43096 0.43415 Beta virt. eigenvalues -- 0.43996 0.44889 0.45296 0.45793 0.46244 Beta virt. eigenvalues -- 0.46607 0.46864 0.47423 0.47488 0.48041 Beta virt. eigenvalues -- 0.48788 0.49261 0.50104 0.50361 0.51356 Beta virt. eigenvalues -- 0.51459 0.51837 0.52734 0.53128 0.53388 Beta virt. eigenvalues -- 0.53980 0.54509 0.54987 0.55240 0.55648 Beta virt. eigenvalues -- 0.56369 0.56669 0.57712 0.58291 0.58650 Beta virt. eigenvalues -- 0.58767 0.59830 0.60439 0.60669 0.60969 Beta virt. eigenvalues -- 0.61760 0.62296 0.63029 0.63184 0.63523 Beta virt. eigenvalues -- 0.63967 0.64911 0.65500 0.65794 0.67171 Beta virt. eigenvalues -- 0.67462 0.68830 0.69202 0.70314 0.70873 Beta virt. eigenvalues -- 0.71487 0.72428 0.73302 0.73387 0.74012 Beta virt. eigenvalues -- 0.75289 0.75705 0.76154 0.76627 0.77354 Beta virt. eigenvalues -- 0.78225 0.78630 0.79153 0.79868 0.80283 Beta virt. eigenvalues -- 0.80968 0.81708 0.81757 0.83080 0.83553 Beta virt. eigenvalues -- 0.84038 0.84532 0.84720 0.85276 0.85915 Beta virt. eigenvalues -- 0.86822 0.86910 0.87682 0.87935 0.88503 Beta virt. eigenvalues -- 0.88813 0.89246 0.90252 0.90374 0.91604 Beta virt. eigenvalues -- 0.91900 0.92970 0.93632 0.93862 0.94349 Beta virt. eigenvalues -- 0.94479 0.95049 0.95703 0.96728 0.97102 Beta virt. eigenvalues -- 0.97555 0.98240 0.98573 0.99661 1.00341 Beta virt. eigenvalues -- 1.01131 1.01334 1.01918 1.02456 1.03101 Beta virt. eigenvalues -- 1.03987 1.04109 1.05156 1.05735 1.06611 Beta virt. eigenvalues -- 1.07236 1.08243 1.08660 1.09025 1.09942 Beta virt. eigenvalues -- 1.10381 1.11766 1.11967 1.12345 1.13002 Beta virt. eigenvalues -- 1.13920 1.14237 1.14680 1.15322 1.15748 Beta virt. eigenvalues -- 1.17495 1.18017 1.19051 1.19159 1.20434 Beta virt. eigenvalues -- 1.21067 1.22082 1.22682 1.23186 1.24055 Beta virt. eigenvalues -- 1.24650 1.25065 1.25209 1.25758 1.26797 Beta virt. eigenvalues -- 1.26975 1.27837 1.28717 1.29158 1.30180 Beta virt. eigenvalues -- 1.30806 1.32013 1.33019 1.33695 1.34699 Beta virt. eigenvalues -- 1.35282 1.35991 1.37204 1.38106 1.39003 Beta virt. eigenvalues -- 1.39381 1.40059 1.41167 1.41808 1.42338 Beta virt. eigenvalues -- 1.43065 1.44485 1.44984 1.45402 1.45920 Beta virt. eigenvalues -- 1.46708 1.47213 1.48085 1.48548 1.49687 Beta virt. eigenvalues -- 1.50284 1.51114 1.51707 1.52174 1.53692 Beta virt. eigenvalues -- 1.53922 1.55005 1.55977 1.56335 1.57653 Beta virt. eigenvalues -- 1.58253 1.58463 1.59495 1.59696 1.59870 Beta virt. eigenvalues -- 1.60552 1.61159 1.62259 1.62390 1.63401 Beta virt. eigenvalues -- 1.63879 1.64393 1.64913 1.65274 1.65579 Beta virt. eigenvalues -- 1.66566 1.66864 1.67555 1.68460 1.69235 Beta virt. eigenvalues -- 1.69775 1.70842 1.71432 1.72149 1.72707 Beta virt. eigenvalues -- 1.73842 1.74542 1.75369 1.76100 1.76273 Beta virt. eigenvalues -- 1.77807 1.78225 1.78792 1.79760 1.80432 Beta virt. eigenvalues -- 1.80908 1.81660 1.82691 1.83094 1.84257 Beta virt. eigenvalues -- 1.84906 1.85575 1.86380 1.87125 1.88023 Beta virt. eigenvalues -- 1.88362 1.89487 1.90280 1.91765 1.92448 Beta virt. eigenvalues -- 1.93464 1.94351 1.94665 1.95338 1.97141 Beta virt. eigenvalues -- 1.97300 1.98520 2.00007 2.00812 2.02019 Beta virt. eigenvalues -- 2.02397 2.02589 2.03867 2.03987 2.04295 Beta virt. eigenvalues -- 2.05689 2.07071 2.07755 2.09062 2.09695 Beta virt. eigenvalues -- 2.10788 2.11357 2.11691 2.13385 2.13877 Beta virt. eigenvalues -- 2.14593 2.16228 2.16766 2.18093 2.18887 Beta virt. eigenvalues -- 2.19458 2.20064 2.20537 2.21474 2.22755 Beta virt. eigenvalues -- 2.23738 2.23829 2.24788 2.26203 2.26775 Beta virt. eigenvalues -- 2.28471 2.28940 2.29851 2.30553 2.33530 Beta virt. eigenvalues -- 2.34085 2.35901 2.37449 2.37918 2.39376 Beta virt. eigenvalues -- 2.40485 2.40720 2.43496 2.43951 2.45039 Beta virt. eigenvalues -- 2.46264 2.48363 2.50250 2.50981 2.52286 Beta virt. eigenvalues -- 2.53476 2.55907 2.56511 2.58917 2.60064 Beta virt. eigenvalues -- 2.62320 2.63050 2.64076 2.65653 2.69417 Beta virt. eigenvalues -- 2.70371 2.71783 2.72461 2.75258 2.78244 Beta virt. eigenvalues -- 2.79902 2.81200 2.83367 2.86779 2.88448 Beta virt. eigenvalues -- 2.91590 2.93130 2.94074 2.95481 2.96585 Beta virt. eigenvalues -- 2.99166 3.00857 3.02160 3.05471 3.06330 Beta virt. eigenvalues -- 3.08939 3.10985 3.12119 3.14661 3.16906 Beta virt. eigenvalues -- 3.21378 3.22544 3.25281 3.27921 3.28556 Beta virt. eigenvalues -- 3.30545 3.31022 3.32340 3.32898 3.34590 Beta virt. eigenvalues -- 3.35859 3.36483 3.38226 3.38671 3.40587 Beta virt. eigenvalues -- 3.42072 3.43217 3.45351 3.46297 3.46989 Beta virt. eigenvalues -- 3.48043 3.50642 3.51986 3.53368 3.53617 Beta virt. eigenvalues -- 3.55276 3.55886 3.56386 3.56838 3.58490 Beta virt. eigenvalues -- 3.59426 3.60232 3.60920 3.61448 3.62951 Beta virt. eigenvalues -- 3.63999 3.65370 3.66807 3.67419 3.68289 Beta virt. eigenvalues -- 3.70386 3.71349 3.72268 3.73069 3.74407 Beta virt. eigenvalues -- 3.75409 3.75792 3.76371 3.77256 3.79032 Beta virt. eigenvalues -- 3.80405 3.81252 3.82181 3.82643 3.83844 Beta virt. eigenvalues -- 3.85133 3.86465 3.88200 3.88906 3.89927 Beta virt. eigenvalues -- 3.91352 3.92670 3.93716 3.94657 3.95759 Beta virt. eigenvalues -- 3.97150 3.98481 3.99335 4.00697 4.01837 Beta virt. eigenvalues -- 4.02547 4.03437 4.04816 4.05120 4.06994 Beta virt. eigenvalues -- 4.07968 4.09931 4.11149 4.12160 4.12667 Beta virt. eigenvalues -- 4.13002 4.15222 4.16791 4.17477 4.19553 Beta virt. eigenvalues -- 4.20422 4.22036 4.23419 4.24625 4.25534 Beta virt. eigenvalues -- 4.28248 4.29718 4.30888 4.33177 4.34237 Beta virt. eigenvalues -- 4.35427 4.36773 4.37625 4.38907 4.39777 Beta virt. eigenvalues -- 4.41431 4.42904 4.44682 4.45220 4.45915 Beta virt. eigenvalues -- 4.47842 4.49299 4.49863 4.51298 4.53961 Beta virt. eigenvalues -- 4.54276 4.55723 4.56454 4.57633 4.60537 Beta virt. eigenvalues -- 4.61020 4.61993 4.63178 4.64876 4.66325 Beta virt. eigenvalues -- 4.67704 4.68375 4.70217 4.71637 4.72783 Beta virt. eigenvalues -- 4.74032 4.75063 4.77138 4.79102 4.79562 Beta virt. eigenvalues -- 4.80927 4.82159 4.84571 4.86464 4.87290 Beta virt. eigenvalues -- 4.89012 4.90058 4.91702 4.93789 4.94287 Beta virt. eigenvalues -- 4.95954 4.96619 4.97695 5.01040 5.02441 Beta virt. eigenvalues -- 5.05163 5.06471 5.07281 5.08207 5.10409 Beta virt. eigenvalues -- 5.10613 5.11487 5.13480 5.14279 5.16023 Beta virt. eigenvalues -- 5.17059 5.18117 5.19947 5.21389 5.23398 Beta virt. eigenvalues -- 5.24199 5.25722 5.26059 5.26995 5.28871 Beta virt. eigenvalues -- 5.30979 5.32326 5.34387 5.36784 5.38125 Beta virt. eigenvalues -- 5.39142 5.40097 5.41277 5.43767 5.45387 Beta virt. eigenvalues -- 5.46405 5.48350 5.49114 5.52305 5.53238 Beta virt. eigenvalues -- 5.55693 5.57650 5.60372 5.62453 5.64716 Beta virt. eigenvalues -- 5.65326 5.67799 5.69649 5.71546 5.76349 Beta virt. eigenvalues -- 5.81019 5.82448 5.85371 5.87710 5.89956 Beta virt. eigenvalues -- 5.90195 5.92008 5.92906 5.95273 5.97491 Beta virt. eigenvalues -- 5.99809 6.01327 6.02022 6.06080 6.06727 Beta virt. eigenvalues -- 6.11526 6.14382 6.16446 6.21365 6.24695 Beta virt. eigenvalues -- 6.26318 6.30453 6.33532 6.39560 6.48131 Beta virt. eigenvalues -- 6.50137 6.51426 6.54083 6.58478 6.60238 Beta virt. eigenvalues -- 6.61374 6.64206 6.65512 6.68154 6.70327 Beta virt. eigenvalues -- 6.72247 6.74175 6.76027 6.78251 6.81870 Beta virt. eigenvalues -- 6.83153 6.87043 6.91877 6.96327 6.99421 Beta virt. eigenvalues -- 7.05679 7.06264 7.16075 7.19321 7.20609 Beta virt. eigenvalues -- 7.25626 7.27307 7.29414 7.35746 7.39510 Beta virt. eigenvalues -- 7.46615 7.54893 7.68416 7.80303 7.93945 Beta virt. eigenvalues -- 7.97281 8.27626 8.37892 13.31389 14.72236 Beta virt. eigenvalues -- 16.95620 17.42696 17.59584 17.74878 18.27277 Beta virt. eigenvalues -- 18.55423 19.44792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367142 0.462964 0.015573 0.001372 -0.059945 -0.013601 2 C 0.462964 7.182020 0.494482 0.443830 -0.521523 -0.038013 3 H 0.015573 0.494482 0.362778 0.004996 -0.053086 -0.034698 4 H 0.001372 0.443830 0.004996 0.376976 -0.022358 0.005259 5 C -0.059945 -0.521523 -0.053086 -0.022358 5.828253 -0.087745 6 C -0.013601 -0.038013 -0.034698 0.005259 -0.087745 6.296625 7 H -0.011820 -0.031512 -0.002006 0.001670 -0.036254 0.390833 8 H -0.021613 -0.142536 -0.018413 -0.006325 -0.093995 0.445847 9 C 0.003931 0.019558 0.010420 -0.002580 0.033664 -0.204110 10 H -0.000443 -0.002864 0.000829 -0.000556 -0.028811 -0.018922 11 H 0.001024 0.012215 0.001227 0.000599 -0.000194 -0.153540 12 C 0.000859 -0.001227 0.001918 0.001649 0.014251 0.121421 13 H -0.000749 -0.002754 0.000514 0.000221 0.015228 -0.036334 14 H 0.000318 0.001691 -0.000015 0.000247 -0.015792 0.019935 15 C -0.002221 -0.210521 -0.027203 -0.051612 -0.675854 0.017233 16 H -0.003524 -0.046811 -0.006484 -0.003962 -0.062060 -0.003614 17 H 0.001254 0.033320 0.002782 -0.004473 -0.048261 -0.057478 18 H 0.000343 -0.057679 -0.008052 -0.009739 -0.113138 0.019528 19 O 0.009249 0.032612 -0.003559 -0.010664 -0.594892 0.058017 20 H 0.000496 -0.034168 -0.003589 0.007072 0.042183 0.052396 21 O -0.000010 -0.000290 0.000027 -0.000059 0.000807 -0.012795 22 O -0.000032 -0.000191 0.000042 -0.000019 0.001809 -0.012325 7 8 9 10 11 12 1 H -0.011820 -0.021613 0.003931 -0.000443 0.001024 0.000859 2 C -0.031512 -0.142536 0.019558 -0.002864 0.012215 -0.001227 3 H -0.002006 -0.018413 0.010420 0.000829 0.001227 0.001918 4 H 0.001670 -0.006325 -0.002580 -0.000556 0.000599 0.001649 5 C -0.036254 -0.093995 0.033664 -0.028811 -0.000194 0.014251 6 C 0.390833 0.445847 -0.204110 -0.018922 -0.153540 0.121421 7 H 0.660921 -0.075725 -0.105211 -0.012113 -0.060094 0.005984 8 H -0.075725 0.681102 -0.196692 0.012009 -0.022885 -0.014962 9 C -0.105211 -0.196692 6.093877 0.372878 0.489227 -0.136182 10 H -0.012113 0.012009 0.372878 0.610866 -0.040117 0.026642 11 H -0.060094 -0.022885 0.489227 -0.040117 0.658693 -0.106221 12 C 0.005984 -0.014962 -0.136182 0.026642 -0.106221 5.786266 13 H 0.004002 0.000786 0.016348 -0.013305 -0.000975 0.275183 14 H 0.002238 -0.012889 0.019924 0.001967 -0.018244 0.374923 15 C -0.008792 0.081283 -0.054273 0.002035 -0.000175 -0.038033 16 H 0.004836 0.010409 -0.006495 -0.003470 -0.000903 -0.001428 17 H -0.006088 0.003311 -0.010067 -0.014129 0.000240 -0.004381 18 H 0.001911 0.003692 0.007947 0.003969 -0.000725 -0.003350 19 O 0.004662 0.038063 -0.038716 0.007514 0.002129 -0.013914 20 H -0.001543 0.001522 -0.006703 -0.000509 -0.001149 0.012593 21 O 0.001008 0.000824 0.029325 0.002346 -0.005435 -0.088001 22 O 0.001276 0.000637 0.055761 -0.022784 -0.029803 -0.076069 13 14 15 16 17 18 1 H -0.000749 0.000318 -0.002221 -0.003524 0.001254 0.000343 2 C -0.002754 0.001691 -0.210521 -0.046811 0.033320 -0.057679 3 H 0.000514 -0.000015 -0.027203 -0.006484 0.002782 -0.008052 4 H 0.000221 0.000247 -0.051612 -0.003962 -0.004473 -0.009739 5 C 0.015228 -0.015792 -0.675854 -0.062060 -0.048261 -0.113138 6 C -0.036334 0.019935 0.017233 -0.003614 -0.057478 0.019528 7 H 0.004002 0.002238 -0.008792 0.004836 -0.006088 0.001911 8 H 0.000786 -0.012889 0.081283 0.010409 0.003311 0.003692 9 C 0.016348 0.019924 -0.054273 -0.006495 -0.010067 0.007947 10 H -0.013305 0.001967 0.002035 -0.003470 -0.014129 0.003969 11 H -0.000975 -0.018244 -0.000175 -0.000903 0.000240 -0.000725 12 C 0.275183 0.374923 -0.038033 -0.001428 -0.004381 -0.003350 13 H 0.467185 -0.053496 -0.011657 -0.000123 -0.001773 -0.004444 14 H -0.053496 0.413696 -0.001834 0.000497 -0.000381 0.000076 15 C -0.011657 -0.001834 6.959341 0.433736 0.334809 0.585340 16 H -0.000123 0.000497 0.433736 0.349560 -0.007904 0.019348 17 H -0.001773 -0.000381 0.334809 -0.007904 0.463813 -0.051888 18 H -0.004444 0.000076 0.585340 0.019348 -0.051888 0.485460 19 O 0.022782 -0.003413 0.061065 -0.001343 0.061827 -0.030290 20 H -0.002324 0.000950 -0.017717 0.001473 -0.010899 0.005630 21 O 0.063823 -0.061205 0.003968 -0.000769 -0.004396 0.000386 22 O -0.006532 0.027712 -0.001519 0.000166 0.000573 -0.000103 19 20 21 22 1 H 0.009249 0.000496 -0.000010 -0.000032 2 C 0.032612 -0.034168 -0.000290 -0.000191 3 H -0.003559 -0.003589 0.000027 0.000042 4 H -0.010664 0.007072 -0.000059 -0.000019 5 C -0.594892 0.042183 0.000807 0.001809 6 C 0.058017 0.052396 -0.012795 -0.012325 7 H 0.004662 -0.001543 0.001008 0.001276 8 H 0.038063 0.001522 0.000824 0.000637 9 C -0.038716 -0.006703 0.029325 0.055761 10 H 0.007514 -0.000509 0.002346 -0.022784 11 H 0.002129 -0.001149 -0.005435 -0.029803 12 C -0.013914 0.012593 -0.088001 -0.076069 13 H 0.022782 -0.002324 0.063823 -0.006532 14 H -0.003413 0.000950 -0.061205 0.027712 15 C 0.061065 -0.017717 0.003968 -0.001519 16 H -0.001343 0.001473 -0.000769 0.000166 17 H 0.061827 -0.010899 -0.004396 0.000573 18 H -0.030290 0.005630 0.000386 -0.000103 19 O 9.210573 0.044446 0.001468 -0.001359 20 H 0.044446 0.814570 0.000261 0.000252 21 O 0.001468 0.000261 8.583660 -0.271426 22 O -0.001359 0.000252 -0.271426 8.689120 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000061 -0.000754 -0.000536 0.000493 0.000670 -0.000402 2 C -0.000754 -0.002550 -0.002049 0.001515 0.000552 0.004050 3 H -0.000536 -0.002049 0.000478 -0.000486 0.003012 0.001057 4 H 0.000493 0.001515 -0.000486 0.000569 -0.002812 0.000857 5 C 0.000670 0.000552 0.003012 -0.002812 0.018000 -0.009443 6 C -0.000402 0.004050 0.001057 0.000857 -0.009443 0.004894 7 H -0.000346 -0.000232 0.000859 -0.000360 0.000740 0.011160 8 H 0.001227 0.003393 -0.000339 0.000374 -0.005939 -0.024628 9 C -0.000157 -0.003451 -0.002825 0.000390 0.006896 0.023532 10 H -0.000118 -0.000621 -0.000188 -0.000006 -0.008923 -0.018985 11 H -0.000038 -0.000467 -0.000100 0.000007 0.002414 0.006926 12 C -0.000031 -0.000208 0.000155 -0.000053 0.001215 0.011062 13 H -0.000003 0.000485 0.000139 -0.000037 -0.002624 -0.005813 14 H -0.000021 -0.000485 -0.000020 -0.000010 0.000954 -0.000336 15 C -0.000240 0.000414 0.000990 -0.000526 -0.002861 -0.000157 16 H -0.000007 0.000102 0.000318 -0.000080 0.000787 -0.002053 17 H -0.000002 0.000427 0.000131 -0.000034 0.000774 -0.001345 18 H -0.000125 -0.001361 0.000059 -0.000406 -0.000917 0.001109 19 O 0.000439 0.001661 -0.000515 0.000662 -0.003204 -0.003370 20 H -0.000125 -0.000250 0.000037 -0.000117 0.000902 0.000370 21 O -0.000002 -0.000122 0.000000 0.000006 -0.001112 0.000250 22 O 0.000020 0.000106 -0.000029 0.000005 0.000413 0.003966 7 8 9 10 11 12 1 H -0.000346 0.001227 -0.000157 -0.000118 -0.000038 -0.000031 2 C -0.000232 0.003393 -0.003451 -0.000621 -0.000467 -0.000208 3 H 0.000859 -0.000339 -0.002825 -0.000188 -0.000100 0.000155 4 H -0.000360 0.000374 0.000390 -0.000006 0.000007 -0.000053 5 C 0.000740 -0.005939 0.006896 -0.008923 0.002414 0.001215 6 C 0.011160 -0.024628 0.023532 -0.018985 0.006926 0.011062 7 H 0.005112 -0.005041 -0.008647 -0.003841 -0.000615 0.000076 8 H -0.005041 0.009152 0.014009 0.008515 0.001982 0.003079 9 C -0.008647 0.014009 0.035259 -0.038697 -0.003793 -0.011712 10 H -0.003841 0.008515 -0.038697 0.081898 -0.011569 -0.003870 11 H -0.000615 0.001982 -0.003793 -0.011569 -0.002778 0.003118 12 C 0.000076 0.003079 -0.011712 -0.003870 0.003118 -0.020325 13 H -0.000340 -0.000115 0.000297 0.004977 0.001476 0.005974 14 H 0.001092 -0.002468 0.006477 -0.006572 -0.000009 -0.000854 15 C 0.001802 -0.002973 0.000529 -0.002558 -0.000130 -0.000358 16 H 0.000531 -0.000677 0.002072 0.000050 0.000104 -0.000302 17 H 0.000502 -0.000585 0.003436 -0.002623 0.000104 -0.000193 18 H 0.000634 -0.000311 -0.003222 -0.001619 -0.000084 0.000118 19 O -0.001318 0.002637 0.002861 0.001982 0.000243 0.001128 20 H 0.000128 -0.000766 -0.000208 -0.000172 0.000035 -0.000583 21 O -0.000332 0.000219 -0.016331 0.026834 -0.007558 -0.017159 22 O 0.000288 -0.000217 -0.004145 -0.015497 0.011795 0.016796 13 14 15 16 17 18 1 H -0.000003 -0.000021 -0.000240 -0.000007 -0.000002 -0.000125 2 C 0.000485 -0.000485 0.000414 0.000102 0.000427 -0.001361 3 H 0.000139 -0.000020 0.000990 0.000318 0.000131 0.000059 4 H -0.000037 -0.000010 -0.000526 -0.000080 -0.000034 -0.000406 5 C -0.002624 0.000954 -0.002861 0.000787 0.000774 -0.000917 6 C -0.005813 -0.000336 -0.000157 -0.002053 -0.001345 0.001109 7 H -0.000340 0.001092 0.001802 0.000531 0.000502 0.000634 8 H -0.000115 -0.002468 -0.002973 -0.000677 -0.000585 -0.000311 9 C 0.000297 0.006477 0.000529 0.002072 0.003436 -0.003222 10 H 0.004977 -0.006572 -0.002558 0.000050 -0.002623 -0.001619 11 H 0.001476 -0.000009 -0.000130 0.000104 0.000104 -0.000084 12 C 0.005974 -0.000854 -0.000358 -0.000302 -0.000193 0.000118 13 H 0.002362 -0.000460 -0.000452 -0.000172 -0.001118 -0.000170 14 H -0.000460 0.003689 0.000225 0.000074 0.000056 0.000161 15 C -0.000452 0.000225 0.005489 -0.000354 -0.000060 0.003268 16 H -0.000172 0.000074 -0.000354 0.000006 -0.001200 0.000887 17 H -0.001118 0.000056 -0.000060 -0.001200 0.000427 0.001501 18 H -0.000170 0.000161 0.003268 0.000887 0.001501 0.001674 19 O 0.000682 -0.000838 -0.002574 -0.000233 -0.000490 -0.001419 20 H -0.000295 0.000077 0.000617 0.000022 0.000155 0.000191 21 O -0.001050 0.003305 0.000456 0.000015 -0.000049 -0.000018 22 O 0.001256 -0.008091 0.000004 0.000103 0.000067 0.000003 19 20 21 22 1 H 0.000439 -0.000125 -0.000002 0.000020 2 C 0.001661 -0.000250 -0.000122 0.000106 3 H -0.000515 0.000037 0.000000 -0.000029 4 H 0.000662 -0.000117 0.000006 0.000005 5 C -0.003204 0.000902 -0.001112 0.000413 6 C -0.003370 0.000370 0.000250 0.003966 7 H -0.001318 0.000128 -0.000332 0.000288 8 H 0.002637 -0.000766 0.000219 -0.000217 9 C 0.002861 -0.000208 -0.016331 -0.004145 10 H 0.001982 -0.000172 0.026834 -0.015497 11 H 0.000243 0.000035 -0.007558 0.011795 12 C 0.001128 -0.000583 -0.017159 0.016796 13 H 0.000682 -0.000295 -0.001050 0.001256 14 H -0.000838 0.000077 0.003305 -0.008091 15 C -0.002574 0.000617 0.000456 0.000004 16 H -0.000233 0.000022 0.000015 0.000103 17 H -0.000490 0.000155 -0.000049 0.000067 18 H -0.001419 0.000191 -0.000018 0.000003 19 O 0.003888 -0.001380 -0.000074 0.000006 20 H -0.001380 0.000965 0.000048 0.000000 21 O -0.000074 0.000048 0.467041 -0.159819 22 O 0.000006 0.000000 -0.159819 0.852855 Mulliken charges and spin densities: 1 2 1 H 0.249431 -0.000120 2 C -1.592603 0.000158 3 H 0.261514 0.000149 4 H 0.268455 -0.000047 5 C 2.477713 -0.000508 6 C -0.753919 0.002701 7 H 0.271817 0.001853 8 H 0.326551 0.000527 9 C -0.391831 0.002569 10 H 0.116967 0.008398 11 H 0.275106 0.001063 12 C -0.137921 -0.012925 13 H 0.268394 0.004998 14 H 0.303095 -0.004055 15 C -1.377399 0.000549 16 H 0.328865 -0.000005 17 H 0.320189 -0.000117 18 H 0.145778 -0.000046 19 O -0.856258 0.000774 20 H 0.094757 -0.000349 21 O -0.243518 0.294547 22 O -0.355187 0.699885 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.813202 0.000140 5 C 2.477713 -0.000508 6 C -0.155551 0.005081 9 C 0.000242 0.012031 12 C 0.433569 -0.011983 15 C -0.582566 0.000381 19 O -0.761500 0.000425 21 O -0.243518 0.294547 22 O -0.355187 0.699885 APT charges: 1 1 H -0.019773 2 C -0.011938 3 H -0.000247 4 H -0.009862 5 C 0.496164 6 C 0.056185 7 H -0.030425 8 H -0.042264 9 C 0.028178 10 H -0.014073 11 H -0.006128 12 C 0.384297 13 H 0.021259 14 H -0.021169 15 C 0.000335 16 H 0.001364 17 H -0.004327 18 H -0.005364 19 O -0.636355 20 H 0.236458 21 O -0.302938 22 O -0.119378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.041820 5 C 0.496164 6 C -0.016504 9 C 0.007977 12 C 0.384387 15 C -0.007992 19 O -0.399897 21 O -0.302938 22 O -0.119378 Electronic spatial extent (au): = 1686.2808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7178 Y= 1.1133 Z= -0.4031 Tot= 3.9018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6811 YY= -57.7341 ZZ= -51.9390 XY= -2.6843 XZ= -0.2132 YZ= -0.2889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2297 YY= 1.7173 ZZ= 7.5124 XY= -2.6843 XZ= -0.2132 YZ= -0.2889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7899 YYY= -1.2588 ZZZ= -13.8348 XYY= 8.0411 XXY= -2.9660 XXZ= -2.4060 XZZ= 2.5660 YZZ= -1.3305 YYZ= 2.0528 XYZ= 2.5304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1815.1577 YYYY= -272.9867 ZZZZ= -223.8564 XXXY= -2.2556 XXXZ= -0.7436 YYYX= -0.3413 YYYZ= 2.1054 ZZZX= 15.3945 ZZZY= 9.4192 XXYY= -316.7591 XXZZ= -301.0062 YYZZ= -86.2091 XXYZ= 6.2598 YYXZ= -3.6265 ZZXY= -1.2075 N-N= 4.906460801378D+02 E-N=-2.061370064470D+03 KE= 4.593196995041D+02 Exact polarizability: 105.414 2.767 81.508 -0.441 -1.548 80.509 Approx polarizability: 96.410 4.107 93.472 -0.979 -1.597 90.865 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00146 -0.00052 -0.00049 2 C(13) -0.00009 -0.09572 -0.03415 -0.03193 3 H(1) 0.00001 0.03121 0.01114 0.01041 4 H(1) -0.00001 -0.02319 -0.00827 -0.00773 5 C(13) 0.00030 0.34180 0.12196 0.11401 6 C(13) -0.00052 -0.58555 -0.20894 -0.19532 7 H(1) 0.00036 1.60517 0.57276 0.53543 8 H(1) 0.00000 0.00698 0.00249 0.00233 9 C(13) 0.00595 6.69048 2.38733 2.23170 10 H(1) -0.00022 -0.96747 -0.34522 -0.32271 11 H(1) -0.00026 -1.14699 -0.40927 -0.38260 12 C(13) -0.01082 -12.16228 -4.33980 -4.05690 13 H(1) 0.00034 1.50272 0.53621 0.50125 14 H(1) 0.00341 15.22284 5.43189 5.07779 15 C(13) -0.00002 -0.02066 -0.00737 -0.00689 16 H(1) 0.00000 -0.00431 -0.00154 -0.00144 17 H(1) 0.00000 -0.00706 -0.00252 -0.00235 18 H(1) 0.00000 -0.00036 -0.00013 -0.00012 19 O(17) -0.00001 0.00902 0.00322 0.00301 20 H(1) 0.00000 -0.00176 -0.00063 -0.00059 21 O(17) 0.04121 -24.98174 -8.91411 -8.33301 22 O(17) 0.03972 -24.07770 -8.59152 -8.03145 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000963 -0.000498 -0.000465 2 Atom 0.001084 -0.000514 -0.000571 3 Atom 0.000911 -0.000431 -0.000480 4 Atom 0.000823 -0.000413 -0.000410 5 Atom 0.002560 -0.001166 -0.001393 6 Atom 0.003630 -0.001024 -0.002607 7 Atom 0.002007 -0.000765 -0.001242 8 Atom 0.002677 -0.001269 -0.001407 9 Atom -0.000749 0.014084 -0.013336 10 Atom 0.004152 -0.004859 0.000707 11 Atom 0.008350 0.000186 -0.008536 12 Atom 0.018009 -0.006502 -0.011507 13 Atom 0.011188 -0.004362 -0.006826 14 Atom 0.009565 -0.008440 -0.001125 15 Atom 0.001713 -0.000912 -0.000800 16 Atom 0.001260 -0.000801 -0.000460 17 Atom 0.002108 -0.001082 -0.001025 18 Atom 0.001038 -0.000500 -0.000538 19 Atom 0.002092 -0.000859 -0.001233 20 Atom 0.001657 -0.001042 -0.000615 21 Atom -0.668714 -0.293611 0.962325 22 Atom -1.263914 -0.458891 1.722805 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000259 0.000337 -0.000051 2 Atom -0.000135 0.000101 0.000013 3 Atom -0.000253 -0.000071 0.000017 4 Atom 0.000039 0.000091 0.000004 5 Atom 0.000306 0.000007 -0.000053 6 Atom -0.002498 0.000336 -0.000484 7 Atom -0.001556 -0.000430 0.000303 8 Atom -0.001810 0.001219 -0.000492 9 Atom -0.013634 -0.006324 0.012610 10 Atom -0.001968 -0.006392 0.001212 11 Atom -0.008871 -0.004327 0.002274 12 Atom 0.000009 0.006009 0.000070 13 Atom 0.009292 0.002449 0.001639 14 Atom 0.001186 0.013306 -0.000398 15 Atom 0.000434 -0.000729 -0.000130 16 Atom 0.000029 -0.000874 -0.000023 17 Atom 0.001144 -0.001358 -0.000447 18 Atom 0.000415 -0.000366 -0.000093 19 Atom 0.001538 0.000715 0.000165 20 Atom 0.000387 0.001103 0.000162 21 Atom -0.273857 -0.444902 1.013239 22 Atom -0.514473 -0.859902 1.832528 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.292 -0.104 -0.098 0.2663 0.7161 -0.6452 1 H(1) Bbb -0.0005 -0.285 -0.102 -0.095 -0.0477 0.6784 0.7332 Bcc 0.0011 0.577 0.206 0.193 0.9627 -0.1644 0.2148 Baa -0.0006 -0.078 -0.028 -0.026 -0.0838 -0.3335 0.9390 2 C(13) Bbb -0.0005 -0.069 -0.025 -0.023 0.0578 0.9391 0.3387 Bcc 0.0011 0.148 0.053 0.049 0.9948 -0.0826 0.0594 Baa -0.0005 -0.259 -0.092 -0.086 -0.0297 -0.4180 0.9080 3 H(1) Bbb -0.0005 -0.254 -0.091 -0.085 0.1840 0.8905 0.4160 Bcc 0.0010 0.513 0.183 0.171 0.9825 -0.1795 -0.0504 Baa -0.0004 -0.223 -0.079 -0.074 -0.0495 -0.4706 0.8810 4 H(1) Bbb -0.0004 -0.221 -0.079 -0.074 -0.0624 0.8818 0.4675 Bcc 0.0008 0.443 0.158 0.148 0.9968 0.0318 0.0730 Baa -0.0014 -0.189 -0.067 -0.063 -0.0204 0.2403 0.9705 5 C(13) Bbb -0.0012 -0.158 -0.056 -0.053 -0.0788 0.9673 -0.2411 Bcc 0.0026 0.347 0.124 0.116 0.9967 0.0814 0.0008 Baa -0.0028 -0.373 -0.133 -0.125 0.1110 0.4070 0.9067 6 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 0.3911 0.8208 -0.4163 Bcc 0.0048 0.638 0.228 0.213 0.9136 -0.4009 0.0680 Baa -0.0015 -0.807 -0.288 -0.269 0.3179 0.8403 -0.4391 7 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 0.2867 0.3563 0.8893 Bcc 0.0028 1.478 0.528 0.493 0.9037 -0.4086 -0.1276 Baa -0.0020 -1.054 -0.376 -0.351 0.3465 0.9356 0.0674 8 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 -0.2562 0.0253 0.9663 Bcc 0.0037 1.984 0.708 0.662 0.9024 -0.3520 0.2485 Baa -0.0183 -2.460 -0.878 -0.820 0.0809 -0.3316 0.9399 9 C(13) Bbb -0.0088 -1.176 -0.419 -0.392 0.8765 0.4727 0.0913 Bcc 0.0271 3.635 1.297 1.213 -0.4746 0.8164 0.3289 Baa -0.0053 -2.817 -1.005 -0.939 0.2497 0.9657 0.0712 10 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.5664 -0.2053 0.7981 Bcc 0.0094 5.026 1.793 1.676 0.7854 -0.1590 -0.5983 Baa -0.0096 -5.113 -1.824 -1.706 0.2232 -0.0242 0.9745 11 H(1) Bbb -0.0055 -2.911 -1.039 -0.971 0.5163 0.8509 -0.0971 Bcc 0.0150 8.024 2.863 2.677 0.8268 -0.5248 -0.2024 Baa -0.0127 -1.702 -0.607 -0.568 -0.1921 -0.0108 0.9813 12 C(13) Bbb -0.0065 -0.872 -0.311 -0.291 -0.0029 0.9999 0.0105 Bcc 0.0192 2.574 0.919 0.859 0.9814 0.0009 0.1921 Baa -0.0088 -4.708 -1.680 -1.571 -0.3799 0.8872 -0.2620 13 H(1) Bbb -0.0071 -3.776 -1.347 -1.260 -0.2233 0.1869 0.9567 Bcc 0.0159 8.485 3.028 2.830 0.8977 0.4219 0.1271 Baa -0.0106 -5.647 -2.015 -1.884 -0.5164 0.4237 0.7442 14 H(1) Bbb -0.0080 -4.266 -1.522 -1.423 0.2159 0.9054 -0.3656 Bcc 0.0186 9.914 3.537 3.307 0.8287 0.0281 0.5590 Baa -0.0010 -0.135 -0.048 -0.045 0.1499 0.4977 0.8543 15 C(13) Bbb -0.0010 -0.131 -0.047 -0.044 -0.2603 0.8534 -0.4515 Bcc 0.0020 0.266 0.095 0.089 0.9538 0.1547 -0.2574 Baa -0.0008 -0.442 -0.158 -0.148 0.3602 0.3307 0.8723 16 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.1407 0.9436 -0.2996 Bcc 0.0016 0.868 0.310 0.290 0.9222 0.0148 -0.3864 Baa -0.0015 -0.819 -0.292 -0.273 0.2843 0.2059 0.9364 17 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 -0.3397 0.9349 -0.1025 Bcc 0.0030 1.593 0.568 0.531 0.8965 0.2890 -0.3357 Baa -0.0006 -0.330 -0.118 -0.110 0.1968 0.0769 0.9774 18 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.2504 0.9678 -0.0257 Bcc 0.0012 0.653 0.233 0.218 0.9479 0.2397 -0.2097 Baa -0.0016 0.115 0.041 0.038 -0.4160 0.7703 0.4833 19 O(17) Bbb -0.0013 0.093 0.033 0.031 0.0509 -0.5108 0.8582 Bcc 0.0029 -0.208 -0.074 -0.069 0.9079 0.3816 0.1733 Baa -0.0011 -0.586 -0.209 -0.195 -0.0664 0.9817 -0.1785 20 H(1) Bbb -0.0011 -0.566 -0.202 -0.189 -0.3892 0.1393 0.9105 Bcc 0.0022 1.152 0.411 0.384 0.9187 0.1299 0.3729 Baa -0.8641 62.527 22.311 20.857 0.2698 0.8684 -0.4160 21 O(17) Bbb -0.7801 56.446 20.141 18.828 0.9374 -0.1381 0.3197 Bcc 1.6442 -118.973 -42.453 -39.685 -0.2201 0.4762 0.8513 Baa -1.5217 110.108 39.289 36.728 0.6774 0.7027 -0.2174 22 O(17) Bbb -1.4783 106.968 38.169 35.681 0.6991 -0.5232 0.4873 Bcc 3.0000 -217.076 -77.458 -72.409 -0.2287 0.4821 0.8457 --------------------------------------------------------------------------------- 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 --- -0.0012 -0.0008 0.0012 2.7614 4.3871 5.8693 Low frequencies --- 57.3095 73.6226 116.6205 Diagonal vibrational polarizability: 46.0889383 11.9628174 23.4730594 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 -- 57.3053 73.6170 116.6191 Red. masses -- 4.1487 4.9203 3.6353 Frc consts -- 0.0080 0.0157 0.0291 IR Inten -- 1.7861 1.8603 3.1494 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.03 0.17 0.11 -0.03 -0.12 0.02 -0.15 -0.12 2 6 -0.07 -0.05 0.16 0.03 0.06 -0.07 -0.02 -0.10 -0.10 3 1 -0.01 -0.08 0.22 0.06 0.16 -0.15 -0.12 -0.08 -0.16 4 1 -0.05 -0.08 0.24 -0.02 0.11 -0.04 0.04 -0.16 -0.11 5 6 0.00 -0.01 -0.01 -0.03 0.00 0.03 -0.01 -0.01 0.03 6 6 -0.03 0.03 -0.14 0.04 -0.07 0.01 -0.07 0.06 0.11 7 1 -0.02 0.06 -0.18 0.09 -0.06 0.02 -0.11 -0.02 0.19 8 1 -0.10 -0.04 -0.17 0.04 -0.06 0.01 -0.12 0.16 0.14 9 6 0.00 0.11 -0.17 0.03 -0.14 -0.02 -0.03 0.08 0.03 10 1 0.04 0.16 -0.16 0.02 -0.32 -0.08 0.01 -0.06 -0.01 11 1 -0.02 0.13 -0.23 0.02 -0.13 0.14 -0.08 0.12 0.14 12 6 0.01 0.08 -0.13 0.07 0.02 -0.20 -0.01 0.21 -0.13 13 1 -0.08 0.12 -0.21 0.08 -0.01 -0.39 -0.11 0.23 -0.37 14 1 0.16 0.11 -0.11 0.08 0.22 -0.15 0.12 0.43 -0.06 15 6 0.19 -0.02 0.00 -0.13 0.10 0.08 -0.08 0.01 0.04 16 1 0.29 -0.02 0.03 -0.09 0.17 0.03 -0.22 0.01 0.01 17 1 0.23 -0.01 -0.12 -0.19 0.03 0.14 -0.05 0.09 0.14 18 1 0.20 -0.03 0.11 -0.20 0.17 0.11 -0.01 -0.07 -0.03 19 8 -0.09 0.01 -0.06 -0.06 -0.10 0.12 0.12 -0.01 0.08 20 1 -0.20 0.01 -0.04 -0.02 -0.17 0.09 0.14 -0.04 0.06 21 8 -0.06 -0.06 0.04 0.06 -0.05 -0.22 -0.08 -0.01 -0.02 22 8 0.06 -0.07 0.26 -0.01 0.17 0.25 0.15 -0.19 -0.04 4 5 6 A A A Frequencies -- 135.8095 220.9407 257.8305 Red. masses -- 5.0670 1.2894 1.4756 Frc consts -- 0.0551 0.0371 0.0578 IR Inten -- 0.2495 4.9410 0.7893 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.14 -0.08 0.05 0.13 0.07 -0.03 -0.39 -0.26 2 6 0.05 -0.11 -0.06 0.02 -0.02 -0.03 0.05 0.03 -0.01 3 1 -0.05 -0.11 -0.10 -0.09 -0.16 0.06 0.33 0.42 -0.26 4 1 0.13 -0.19 -0.06 0.07 -0.06 -0.20 -0.11 0.13 0.46 5 6 0.09 0.04 0.02 0.02 0.00 -0.02 0.03 -0.02 -0.02 6 6 0.01 0.11 0.06 0.01 0.01 -0.02 0.02 -0.01 -0.01 7 1 0.00 0.05 0.14 -0.02 0.03 -0.08 -0.04 0.01 -0.08 8 1 -0.04 0.18 0.09 0.09 -0.04 -0.03 0.10 -0.06 -0.03 9 6 0.03 0.08 -0.03 -0.04 -0.03 0.08 -0.01 0.03 0.10 10 1 0.11 0.20 0.01 -0.13 -0.12 0.05 -0.07 -0.01 0.08 11 1 0.11 0.01 -0.21 -0.02 -0.04 0.21 -0.02 0.04 0.16 12 6 -0.17 -0.09 0.02 -0.03 0.04 0.01 -0.04 0.07 0.04 13 1 -0.21 -0.05 0.21 -0.03 0.03 -0.08 -0.07 0.08 -0.01 14 1 -0.31 -0.24 -0.03 -0.03 0.13 0.03 -0.07 0.14 0.06 15 6 0.11 0.04 0.02 0.07 0.04 0.01 0.06 -0.02 -0.02 16 1 -0.06 0.03 -0.01 0.55 0.11 0.05 0.02 -0.04 -0.02 17 1 0.17 0.17 0.10 -0.08 -0.29 -0.24 0.10 0.03 -0.02 18 1 0.21 -0.09 -0.03 -0.20 0.35 0.24 0.11 -0.08 -0.03 19 8 0.24 0.07 0.03 0.02 -0.02 0.00 -0.05 -0.05 -0.02 20 1 0.21 0.06 0.03 -0.20 -0.10 -0.02 -0.07 -0.07 -0.02 21 8 -0.12 -0.15 -0.17 -0.03 0.00 -0.01 -0.03 -0.01 -0.04 22 8 -0.24 0.04 0.11 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 7 8 9 A A A Frequencies -- 268.2604 292.6917 296.4291 Red. masses -- 2.0046 1.9797 1.3996 Frc consts -- 0.0850 0.0999 0.0725 IR Inten -- 3.9488 20.9462 78.5021 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.45 0.22 -0.23 -0.03 0.06 0.07 0.06 0.03 2 6 0.08 0.08 0.00 -0.11 -0.09 0.04 0.04 0.05 0.02 3 1 -0.06 -0.22 0.22 -0.20 -0.19 0.09 0.09 0.06 0.04 4 1 0.11 0.11 -0.43 0.01 -0.21 0.02 0.00 0.10 0.01 5 6 0.02 -0.05 0.00 -0.02 0.03 -0.04 0.02 -0.01 0.01 6 6 0.02 -0.03 -0.03 0.01 0.01 -0.07 0.01 -0.01 -0.02 7 1 -0.07 0.02 -0.15 0.00 0.09 -0.19 0.01 0.00 -0.04 8 1 0.04 -0.13 -0.07 0.14 -0.10 -0.10 0.00 -0.02 -0.03 9 6 0.03 0.14 0.04 -0.04 -0.04 0.11 -0.02 -0.04 -0.03 10 1 0.05 0.22 0.07 -0.17 -0.09 0.09 -0.04 -0.10 -0.05 11 1 -0.01 0.17 -0.06 -0.03 -0.04 0.24 0.00 -0.05 0.03 12 6 -0.03 0.08 0.07 0.01 0.01 0.07 -0.01 0.00 -0.06 13 1 -0.10 0.12 0.13 0.03 0.00 0.04 -0.03 0.00 -0.15 14 1 -0.12 0.05 0.06 -0.07 0.07 0.08 0.08 0.07 -0.04 15 6 -0.03 -0.06 -0.01 0.03 0.10 0.00 0.03 -0.02 0.00 16 1 -0.17 -0.09 -0.02 -0.17 0.14 -0.08 0.10 -0.03 0.02 17 1 0.01 0.01 0.06 0.10 0.27 0.12 0.00 -0.08 -0.05 18 1 0.04 -0.14 -0.11 0.15 -0.05 -0.01 -0.02 0.03 0.02 19 8 -0.07 -0.10 0.02 -0.04 0.03 -0.03 0.00 -0.03 0.03 20 1 0.11 -0.08 0.01 0.55 0.22 -0.01 0.90 0.21 0.06 21 8 -0.01 -0.03 -0.08 0.07 -0.05 -0.08 -0.07 0.04 0.06 22 8 0.00 -0.01 0.02 0.05 0.00 0.01 -0.06 0.00 -0.02 10 11 12 A A A Frequencies -- 307.8280 360.9077 407.7517 Red. masses -- 1.4759 2.3449 2.5330 Frc consts -- 0.0824 0.1800 0.2481 IR Inten -- 13.2247 10.2064 3.4573 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.18 -0.12 -0.18 -0.01 0.12 -0.10 -0.02 0.11 2 6 -0.04 -0.02 -0.02 0.00 0.01 0.14 0.06 -0.07 0.10 3 1 0.01 0.11 -0.13 0.18 0.04 0.20 0.19 -0.11 0.20 4 1 -0.06 -0.02 0.12 -0.07 0.05 0.33 0.04 -0.06 0.20 5 6 -0.04 -0.01 0.01 0.03 0.01 0.01 0.07 -0.10 -0.07 6 6 -0.04 0.01 0.04 0.03 0.01 -0.14 0.04 -0.06 0.07 7 1 -0.04 -0.04 0.10 0.05 0.18 -0.36 -0.05 -0.20 0.20 8 1 -0.10 0.08 0.06 0.08 -0.26 -0.24 0.01 0.12 0.14 9 6 0.04 0.09 -0.03 -0.03 0.02 0.00 0.08 0.04 0.01 10 1 0.11 0.21 0.01 -0.15 -0.01 -0.02 0.18 0.06 0.02 11 1 0.00 0.11 -0.19 -0.01 0.00 0.07 0.04 0.07 -0.08 12 6 0.01 -0.01 0.06 -0.01 0.02 0.01 0.00 0.04 -0.01 13 1 0.01 0.01 0.21 -0.01 0.02 0.01 -0.06 0.07 -0.04 14 1 -0.08 -0.14 0.02 -0.02 0.02 0.01 0.04 0.06 -0.01 15 6 -0.05 -0.04 -0.01 -0.17 -0.05 -0.04 -0.10 0.13 0.04 16 1 0.35 -0.02 0.06 -0.14 -0.09 0.00 -0.10 0.41 -0.20 17 1 -0.19 -0.35 -0.22 -0.30 -0.24 0.02 -0.21 0.08 0.33 18 1 -0.29 0.24 0.13 -0.30 0.11 -0.20 -0.22 0.27 0.17 19 8 -0.03 0.01 0.00 0.18 0.03 0.04 -0.01 -0.04 -0.17 20 1 0.38 0.15 0.02 -0.08 -0.08 0.02 0.03 0.09 -0.12 21 8 0.06 -0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.00 0.03 22 8 0.06 0.00 0.02 0.00 -0.01 0.00 -0.06 0.00 -0.01 13 14 15 A A A Frequencies -- 442.8108 465.0186 542.2333 Red. masses -- 2.5240 2.5807 3.2473 Frc consts -- 0.2916 0.3288 0.5625 IR Inten -- 7.2892 8.4243 0.1294 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.25 -0.13 0.35 -0.04 -0.06 -0.13 0.13 -0.01 2 6 0.01 -0.12 -0.05 0.08 0.02 -0.05 -0.16 0.09 -0.03 3 1 -0.26 -0.08 -0.21 0.06 0.13 -0.16 -0.04 0.10 0.01 4 1 0.21 -0.31 -0.08 -0.03 0.14 -0.17 -0.27 0.19 -0.03 5 6 0.04 0.05 0.09 -0.03 -0.09 0.10 -0.13 -0.03 -0.03 6 6 0.14 0.01 -0.03 -0.07 -0.12 -0.05 -0.04 -0.12 0.02 7 1 0.18 0.18 -0.25 -0.05 0.06 -0.26 -0.01 -0.04 -0.07 8 1 0.19 -0.24 -0.13 -0.07 -0.38 -0.15 0.00 -0.20 -0.01 9 6 0.13 0.03 0.02 -0.08 -0.01 -0.02 0.08 0.05 0.03 10 1 0.13 0.01 0.01 -0.06 0.05 0.00 0.21 0.16 0.08 11 1 0.15 0.02 0.01 -0.13 0.03 -0.07 -0.09 0.17 -0.12 12 6 0.04 0.04 -0.03 -0.03 0.00 0.01 0.15 0.07 0.02 13 1 -0.07 0.08 -0.16 0.02 -0.02 0.04 -0.05 0.13 -0.30 14 1 0.14 0.15 0.00 -0.07 -0.03 0.00 0.36 0.33 0.09 15 6 -0.06 -0.07 0.03 0.01 -0.03 0.19 0.03 0.01 0.00 16 1 -0.06 -0.17 0.12 0.01 0.10 0.08 0.12 0.05 -0.01 17 1 -0.12 -0.18 0.02 0.04 0.05 0.27 0.14 0.13 -0.13 18 1 -0.12 0.00 -0.12 0.02 -0.05 0.34 0.10 -0.09 0.21 19 8 -0.13 0.09 0.01 0.04 0.14 -0.11 0.12 0.01 0.01 20 1 -0.07 0.21 0.05 -0.04 0.38 0.00 -0.01 -0.06 -0.01 21 8 -0.03 -0.02 0.05 0.00 0.02 -0.03 0.08 -0.14 0.05 22 8 -0.10 0.01 -0.03 0.05 -0.01 0.01 -0.17 0.01 -0.05 16 17 18 A A A Frequencies -- 600.8913 734.9844 805.1758 Red. masses -- 2.8695 2.5346 1.5860 Frc consts -- 0.6105 0.8067 0.6058 IR Inten -- 2.7266 2.0554 1.9170 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.05 0.03 -0.09 0.10 -0.02 0.00 0.02 0.01 2 6 0.13 -0.04 0.02 -0.14 0.06 -0.05 0.00 0.00 0.00 3 1 0.11 -0.02 0.00 -0.07 0.08 -0.03 0.04 0.00 0.01 4 1 0.12 -0.02 -0.02 -0.25 0.16 -0.08 -0.05 0.04 0.00 5 6 0.06 -0.01 0.02 -0.03 -0.04 -0.01 0.00 0.01 0.00 6 6 -0.11 0.15 -0.07 0.09 0.16 -0.04 -0.01 0.14 0.02 7 1 -0.14 -0.03 0.17 0.08 0.10 0.04 -0.02 0.25 -0.14 8 1 -0.30 0.36 0.00 0.04 0.22 -0.02 0.12 -0.03 -0.03 9 6 -0.13 0.04 -0.06 0.10 0.04 0.00 -0.04 -0.03 0.05 10 1 -0.46 -0.11 -0.12 -0.18 -0.30 -0.13 0.16 0.36 0.19 11 1 -0.10 0.02 0.30 0.25 -0.07 0.43 0.13 -0.15 -0.43 12 6 0.11 0.02 0.04 0.01 0.00 -0.03 -0.07 -0.08 -0.01 13 1 0.01 0.04 -0.12 -0.04 0.05 0.22 0.04 -0.18 -0.46 14 1 0.30 0.08 0.06 -0.05 -0.24 -0.09 0.05 0.39 0.11 15 6 -0.01 -0.02 0.04 -0.01 -0.10 0.17 -0.01 -0.03 0.04 16 1 -0.09 -0.03 0.03 -0.02 -0.05 0.13 -0.01 -0.02 0.04 17 1 -0.08 -0.09 0.15 -0.01 -0.08 0.23 -0.02 -0.03 0.06 18 1 -0.05 0.04 -0.08 -0.01 -0.11 0.25 -0.03 -0.01 0.05 19 8 -0.05 0.00 -0.01 0.04 -0.09 -0.10 0.00 -0.06 -0.05 20 1 -0.02 0.05 0.01 0.03 -0.04 -0.08 0.03 -0.04 -0.05 21 8 0.14 -0.14 0.02 -0.02 0.02 0.00 0.05 0.00 0.01 22 8 -0.09 0.02 -0.04 0.00 0.00 0.00 0.03 0.02 0.00 19 20 21 A A A Frequencies -- 855.2552 923.6979 946.0940 Red. masses -- 1.7659 2.1373 1.9036 Frc consts -- 0.7610 1.0744 1.0039 IR Inten -- 1.6000 12.0261 11.6689 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.01 0.06 -0.18 -0.09 -0.10 -0.26 0.10 0.01 2 6 0.05 -0.06 0.02 -0.02 0.10 0.02 0.11 -0.03 -0.04 3 1 0.19 -0.02 0.04 -0.41 0.06 -0.12 0.29 -0.20 0.20 4 1 -0.08 0.08 -0.02 0.31 -0.23 0.06 0.15 -0.10 0.20 5 6 -0.07 -0.05 0.01 0.08 0.12 0.07 -0.07 0.07 -0.03 6 6 -0.08 0.10 0.11 -0.05 -0.05 0.09 -0.01 0.03 0.01 7 1 -0.13 0.40 -0.34 -0.12 0.11 -0.16 0.08 0.09 -0.02 8 1 0.07 -0.38 -0.07 0.06 -0.29 0.01 0.05 0.00 0.00 9 6 0.04 0.05 0.04 -0.07 0.02 0.00 -0.02 -0.03 0.00 10 1 0.14 -0.24 -0.04 0.11 -0.10 -0.03 0.05 0.06 0.03 11 1 0.08 0.03 0.23 -0.23 0.13 0.02 -0.09 0.02 -0.07 12 6 0.01 -0.03 -0.10 0.00 0.01 -0.06 0.14 0.01 0.04 13 1 -0.02 0.00 0.15 -0.03 0.04 0.13 0.21 -0.02 0.08 14 1 0.04 -0.30 -0.16 0.03 -0.22 -0.11 0.03 -0.04 0.02 15 6 -0.02 0.02 -0.09 0.03 0.05 0.04 -0.09 0.02 0.08 16 1 0.08 0.15 -0.18 -0.07 -0.18 0.22 0.10 -0.25 0.36 17 1 0.07 0.15 -0.14 -0.06 -0.11 0.00 0.12 0.17 -0.40 18 1 0.02 -0.04 0.13 0.00 0.09 -0.29 0.13 -0.24 0.18 19 8 -0.01 0.00 0.01 0.03 -0.11 -0.11 0.00 -0.02 -0.04 20 1 0.01 0.01 0.01 0.03 -0.07 -0.10 0.03 -0.04 -0.05 21 8 0.03 -0.01 0.03 0.04 -0.03 0.02 -0.08 0.03 -0.05 22 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.01 22 23 24 A A A Frequencies -- 955.8134 983.4913 1014.7593 Red. masses -- 2.6528 2.0798 1.3974 Frc consts -- 1.4279 1.1852 0.8478 IR Inten -- 20.7422 35.2669 2.5426 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 -0.14 0.03 0.43 -0.19 0.04 -0.18 -0.08 -0.09 2 6 -0.06 0.00 0.07 0.02 -0.03 0.10 0.03 0.08 0.01 3 1 -0.23 0.21 -0.20 -0.17 0.14 -0.15 -0.28 -0.01 -0.04 4 1 -0.14 0.11 -0.21 0.01 0.01 -0.14 0.33 -0.23 0.08 5 6 0.02 -0.02 0.07 -0.11 0.02 0.12 0.01 0.00 -0.01 6 6 -0.03 0.07 0.02 0.05 0.00 -0.02 0.05 0.02 0.05 7 1 0.03 0.14 -0.04 0.31 0.00 0.14 0.17 0.12 -0.01 8 1 -0.03 -0.03 -0.02 -0.19 0.05 -0.02 -0.03 -0.10 -0.01 9 6 -0.02 -0.04 0.01 0.04 -0.03 -0.07 -0.05 -0.01 -0.06 10 1 0.04 0.16 0.08 -0.17 -0.03 -0.08 -0.12 0.02 -0.06 11 1 -0.03 -0.03 -0.13 0.12 -0.09 0.06 -0.03 -0.03 -0.02 12 6 0.25 -0.02 0.07 -0.08 0.04 0.06 0.01 0.02 0.04 13 1 0.40 -0.10 0.04 -0.14 0.06 -0.06 0.02 0.01 -0.01 14 1 0.07 0.01 0.07 -0.05 0.17 0.10 0.03 0.05 0.05 15 6 0.06 0.01 -0.07 -0.07 0.08 -0.07 -0.04 -0.10 -0.05 16 1 -0.09 0.14 -0.21 0.09 -0.06 0.09 0.12 0.31 -0.36 17 1 -0.09 -0.11 0.21 0.11 0.21 -0.44 0.08 0.16 0.14 18 1 -0.10 0.20 -0.20 0.09 -0.11 0.03 -0.03 -0.13 0.50 19 8 0.01 -0.04 -0.03 0.05 -0.08 -0.08 0.00 0.00 0.02 20 1 -0.02 0.01 0.00 -0.01 0.08 -0.01 0.03 -0.16 -0.06 21 8 -0.15 0.06 -0.09 0.02 -0.01 0.01 0.00 0.00 -0.01 22 8 -0.03 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.9205 1080.7361 1098.9453 Red. masses -- 1.8733 1.5976 2.4246 Frc consts -- 1.1662 1.0994 1.7252 IR Inten -- 3.8845 10.1350 2.9540 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.10 0.07 0.38 -0.20 0.02 -0.02 0.05 0.02 2 6 -0.03 -0.07 -0.03 0.02 -0.02 0.10 -0.05 -0.02 -0.02 3 1 0.28 -0.02 0.06 -0.18 0.14 -0.14 0.03 0.01 0.00 4 1 -0.29 0.19 -0.05 0.08 -0.03 -0.14 -0.15 0.08 -0.02 5 6 0.00 0.01 -0.01 -0.06 0.04 -0.08 0.04 -0.05 0.05 6 6 0.09 0.03 0.09 0.02 0.01 -0.09 0.18 -0.04 0.05 7 1 0.43 0.23 0.02 -0.08 -0.14 0.06 0.13 -0.10 0.10 8 1 0.34 -0.09 0.06 0.35 0.31 0.07 0.21 0.06 0.09 9 6 -0.11 -0.09 -0.10 -0.04 -0.01 0.09 -0.15 0.16 0.04 10 1 0.12 -0.05 -0.08 0.25 0.07 0.13 -0.46 0.32 0.07 11 1 -0.34 0.08 -0.21 -0.24 0.14 -0.14 -0.23 0.22 0.12 12 6 -0.02 0.13 0.04 0.01 0.02 -0.09 0.04 -0.13 -0.10 13 1 -0.07 0.17 0.22 0.02 0.04 0.14 0.12 -0.18 -0.17 14 1 -0.01 -0.09 -0.01 -0.06 -0.20 -0.14 0.11 -0.13 -0.10 15 6 0.03 0.00 0.01 -0.03 -0.04 0.03 -0.04 0.03 -0.03 16 1 -0.05 0.01 -0.02 0.03 0.00 0.02 0.08 0.00 0.01 17 1 -0.05 -0.09 0.14 0.03 0.04 0.00 0.07 0.13 -0.21 18 1 -0.04 0.08 -0.10 0.00 -0.08 0.18 0.05 -0.09 0.07 19 8 -0.01 -0.01 0.00 0.01 0.03 0.01 0.00 -0.02 0.01 20 1 0.02 -0.02 -0.01 0.09 -0.27 -0.12 -0.09 0.29 0.14 21 8 0.04 -0.03 0.01 0.02 -0.01 0.02 -0.01 0.00 0.00 22 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1158.2942 1194.6989 1224.0015 Red. masses -- 1.6883 1.8810 1.9476 Frc consts -- 1.3346 1.5818 1.7192 IR Inten -- 27.3644 24.8028 11.9551 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.05 0.05 -0.11 0.12 0.02 0.04 -0.01 0.01 2 6 0.01 -0.05 0.03 0.04 -0.02 -0.06 -0.01 -0.01 0.01 3 1 0.11 0.03 0.00 0.23 -0.12 0.12 0.00 0.02 -0.01 4 1 -0.06 0.03 -0.06 0.02 -0.02 0.13 -0.05 0.03 -0.04 5 6 -0.06 0.09 -0.08 -0.10 0.12 0.11 0.02 -0.01 -0.03 6 6 0.01 -0.07 0.08 -0.03 -0.02 -0.07 0.02 -0.02 0.04 7 1 0.13 0.05 -0.01 0.44 0.03 0.16 0.02 0.01 0.00 8 1 -0.06 -0.19 0.02 -0.37 0.08 -0.06 -0.25 -0.16 -0.04 9 6 0.02 0.08 -0.04 0.04 -0.01 0.10 0.00 0.01 0.00 10 1 -0.28 -0.01 -0.09 -0.08 0.22 0.16 -0.28 0.16 0.03 11 1 0.02 0.08 0.20 -0.20 0.17 0.02 0.25 -0.16 -0.04 12 6 0.00 -0.09 0.03 0.01 -0.02 -0.08 -0.03 0.07 -0.06 13 1 -0.14 -0.05 -0.20 -0.04 0.02 0.06 0.57 -0.17 0.15 14 1 0.17 0.10 0.09 -0.22 -0.05 -0.10 -0.39 0.10 -0.08 15 6 0.04 -0.01 0.05 0.06 -0.06 -0.04 0.00 0.02 0.02 16 1 -0.08 -0.05 0.06 -0.07 0.17 -0.25 -0.01 -0.04 0.07 17 1 -0.06 -0.11 0.15 -0.02 -0.05 0.27 -0.01 -0.02 -0.05 18 1 -0.03 0.07 -0.06 -0.12 0.16 0.02 0.03 -0.02 -0.03 19 8 -0.01 0.04 -0.01 0.01 -0.04 -0.03 -0.01 0.03 0.00 20 1 0.20 -0.61 -0.30 0.01 0.00 -0.02 0.09 -0.26 -0.13 21 8 -0.04 0.01 -0.02 0.01 0.00 0.02 0.12 0.08 0.00 22 8 0.03 0.02 0.00 0.00 0.00 0.00 -0.11 -0.12 0.04 31 32 33 A A A Frequencies -- 1248.9717 1273.5793 1306.5530 Red. masses -- 2.2049 2.3057 1.5731 Frc consts -- 2.0265 2.2035 1.5822 IR Inten -- 25.5827 21.2561 11.3598 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.13 0.11 0.06 0.09 0.06 0.07 0.06 0.04 2 6 -0.08 -0.07 -0.01 -0.01 -0.04 -0.02 0.00 -0.03 -0.02 3 1 0.12 0.11 -0.07 0.14 0.00 0.01 0.13 -0.03 0.04 4 1 -0.35 0.22 -0.11 -0.09 0.05 0.04 -0.03 0.00 0.08 5 6 0.24 0.12 0.04 0.01 0.13 0.07 -0.07 0.11 0.06 6 6 -0.02 -0.01 -0.01 -0.02 -0.03 -0.03 0.04 -0.05 0.01 7 1 -0.19 -0.08 -0.02 -0.22 -0.12 -0.03 -0.47 -0.21 -0.07 8 1 -0.41 -0.13 -0.09 0.31 0.14 0.07 0.23 0.03 0.07 9 6 0.01 -0.05 0.02 0.01 0.05 -0.03 -0.07 0.03 -0.02 10 1 0.05 0.04 0.05 0.31 -0.36 -0.14 -0.08 0.02 -0.03 11 1 -0.11 0.03 -0.05 -0.15 0.16 0.12 0.54 -0.40 -0.12 12 6 0.02 0.01 -0.01 -0.07 -0.05 0.07 0.02 0.07 0.00 13 1 -0.12 0.08 0.04 0.03 -0.12 -0.16 0.22 -0.02 0.07 14 1 -0.09 -0.02 -0.02 0.43 0.07 0.13 -0.02 -0.10 -0.05 15 6 -0.10 -0.03 -0.02 -0.01 -0.06 -0.02 0.02 -0.04 -0.02 16 1 0.24 0.04 0.00 0.05 0.10 -0.13 -0.04 0.06 -0.11 17 1 0.11 0.25 -0.11 0.05 0.10 0.11 0.02 0.02 0.11 18 1 0.05 -0.20 0.29 -0.06 0.01 0.16 -0.08 0.08 0.06 19 8 -0.03 0.01 -0.01 0.01 -0.04 -0.01 0.01 -0.02 -0.01 20 1 0.08 -0.23 -0.12 -0.06 0.16 0.07 -0.01 0.03 0.01 21 8 -0.03 -0.03 0.02 0.08 0.13 -0.07 -0.03 -0.07 0.02 22 8 0.03 0.04 -0.01 -0.08 -0.11 0.04 0.03 0.04 -0.02 34 35 36 A A A Frequencies -- 1325.5818 1354.3866 1379.3402 Red. masses -- 1.1995 1.3230 1.4974 Frc consts -- 1.2418 1.4298 1.6786 IR Inten -- 11.4948 4.2771 12.0377 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 -0.02 -0.08 0.01 -0.02 0.15 -0.03 0.02 2 6 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.04 -0.01 0.03 3 1 -0.02 -0.03 0.02 -0.03 -0.05 0.02 0.14 0.14 -0.03 4 1 -0.01 0.01 0.01 -0.03 0.03 0.03 0.10 -0.11 -0.14 5 6 0.00 -0.04 0.02 0.01 -0.05 0.06 0.05 0.07 -0.12 6 6 0.03 0.01 -0.02 0.02 0.00 -0.05 -0.08 -0.05 0.00 7 1 0.11 -0.03 0.08 0.25 0.00 0.08 0.49 0.16 0.06 8 1 -0.24 -0.06 -0.06 -0.14 0.06 -0.03 -0.04 -0.02 0.02 9 6 -0.05 -0.02 0.07 -0.06 0.08 0.02 0.01 0.04 0.03 10 1 0.02 0.12 0.12 0.51 -0.37 -0.08 -0.01 -0.05 0.00 11 1 0.23 -0.21 -0.15 0.01 0.03 0.07 0.19 -0.09 -0.01 12 6 -0.03 0.03 -0.01 -0.04 0.01 0.02 -0.04 0.03 0.00 13 1 -0.19 0.12 0.09 0.48 -0.26 -0.11 0.31 -0.14 -0.01 14 1 0.71 -0.36 -0.07 -0.01 0.02 0.03 0.21 -0.11 -0.03 15 6 0.00 0.02 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.02 16 1 -0.01 0.00 0.01 0.01 0.09 -0.07 0.03 -0.16 0.14 17 1 -0.01 -0.02 -0.05 0.04 0.03 -0.14 -0.07 -0.03 0.20 18 1 0.02 0.00 -0.06 -0.01 0.02 -0.14 0.03 -0.06 0.24 19 8 0.00 0.02 -0.01 -0.01 0.03 -0.01 0.01 -0.04 0.02 20 1 0.05 -0.17 -0.08 0.09 -0.26 -0.13 -0.13 0.38 0.20 21 8 0.01 0.04 -0.04 -0.03 -0.05 0.01 -0.02 -0.03 0.00 22 8 -0.01 -0.02 0.01 0.02 0.03 -0.01 0.01 0.02 -0.01 37 38 39 A A A Frequencies -- 1401.0975 1414.7331 1423.1171 Red. masses -- 1.3795 1.3990 1.4354 Frc consts -- 1.5956 1.6497 1.7128 IR Inten -- 3.7448 23.5413 1.6574 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.06 0.02 0.44 -0.09 -0.07 0.24 -0.04 -0.03 2 6 0.01 0.00 -0.01 -0.12 0.06 -0.05 -0.05 0.03 -0.03 3 1 -0.08 0.01 -0.05 0.40 -0.09 0.30 0.18 -0.07 0.17 4 1 -0.07 0.06 0.02 0.30 -0.36 0.14 0.14 -0.18 0.11 5 6 0.06 -0.01 0.04 0.04 -0.04 0.06 0.01 -0.02 0.04 6 6 -0.14 -0.04 -0.02 -0.02 0.00 -0.02 -0.01 0.03 0.01 7 1 0.35 0.10 0.08 0.10 0.00 0.05 -0.22 -0.04 -0.02 8 1 0.55 0.11 0.12 0.12 0.04 0.02 0.13 -0.02 0.00 9 6 0.03 0.01 -0.01 -0.04 0.02 0.00 0.11 -0.07 -0.02 10 1 -0.23 0.13 0.01 0.13 -0.06 -0.01 -0.33 0.17 0.03 11 1 0.22 -0.12 0.02 0.14 -0.10 -0.01 -0.33 0.25 0.01 12 6 0.01 0.01 -0.01 0.05 -0.03 -0.01 -0.09 0.05 0.01 13 1 -0.07 0.05 0.01 -0.24 0.11 0.02 0.44 -0.20 -0.03 14 1 -0.02 -0.04 -0.03 -0.18 0.09 0.01 0.31 -0.16 -0.02 15 6 -0.03 -0.03 0.06 -0.01 0.03 -0.04 0.00 0.00 0.01 16 1 0.11 0.27 -0.19 0.09 -0.09 0.09 -0.01 0.07 -0.05 17 1 0.14 0.13 -0.26 -0.05 0.00 0.09 0.02 0.00 -0.09 18 1 -0.03 0.00 -0.29 0.06 -0.07 0.05 0.00 0.00 -0.06 19 8 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 20 1 0.04 -0.11 -0.06 0.04 -0.14 -0.07 0.03 -0.09 -0.05 21 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 40 41 42 A A A Frequencies -- 1435.6682 1478.3266 1487.0548 Red. masses -- 1.3765 1.0714 1.0570 Frc consts -- 1.6716 1.3795 1.3772 IR Inten -- 14.6633 0.9768 1.5643 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.07 -0.02 0.05 -0.17 -0.10 0.09 0.34 0.20 2 6 -0.05 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.03 -0.02 3 1 0.26 0.10 0.05 -0.11 -0.20 0.14 -0.04 0.17 -0.20 4 1 0.18 -0.18 -0.15 -0.11 0.12 0.05 0.07 -0.12 0.24 5 6 -0.01 0.04 -0.08 -0.01 0.00 0.00 0.01 -0.01 0.01 6 6 0.05 -0.01 0.02 0.02 -0.05 0.02 0.00 -0.01 0.00 7 1 -0.08 0.06 -0.14 -0.01 0.27 -0.41 0.02 0.09 -0.11 8 1 -0.34 0.02 -0.01 -0.15 0.43 0.18 -0.03 0.14 0.05 9 6 -0.03 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.02 10 1 0.11 -0.02 0.01 -0.09 -0.06 -0.02 -0.13 -0.21 -0.06 11 1 -0.01 -0.02 0.01 -0.01 0.00 -0.10 -0.02 0.02 -0.26 12 6 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 13 1 -0.09 0.04 -0.01 0.04 0.00 0.23 -0.01 0.02 0.24 14 1 -0.03 -0.01 0.00 0.12 0.17 0.04 0.08 0.21 0.05 15 6 0.00 -0.06 0.12 -0.03 0.01 -0.01 0.02 0.03 0.01 16 1 -0.01 0.38 -0.28 0.34 0.04 0.04 -0.31 0.10 -0.14 17 1 0.17 0.05 -0.35 -0.06 0.02 0.23 -0.14 -0.33 -0.26 18 1 -0.08 0.05 -0.40 0.12 -0.15 -0.18 0.14 -0.15 0.20 19 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.21 0.11 -0.01 -0.01 0.00 0.00 -0.02 -0.01 21 8 0.01 0.01 0.00 -0.01 -0.01 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 43 44 45 A A A Frequencies -- 1492.4390 1497.7090 1507.0819 Red. masses -- 1.0936 1.0727 1.0805 Frc consts -- 1.4351 1.4177 1.4459 IR Inten -- 1.9018 1.3813 11.0284 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.01 0.00 0.23 0.23 0.14 -0.08 0.37 0.21 2 6 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 -0.03 0.00 3 1 0.05 0.04 -0.01 -0.21 -0.02 -0.11 0.09 0.32 -0.28 4 1 0.03 -0.02 -0.07 -0.03 -0.03 0.40 0.16 -0.19 0.04 5 6 -0.02 0.01 -0.01 -0.03 0.01 -0.04 -0.02 -0.04 0.01 6 6 0.00 0.04 -0.01 0.01 0.02 0.00 0.01 -0.02 0.00 7 1 -0.01 -0.21 0.30 0.00 -0.10 0.15 -0.03 0.11 -0.18 8 1 0.09 -0.33 -0.14 -0.02 -0.19 -0.09 -0.04 0.19 0.08 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 10 1 0.00 -0.04 -0.01 0.03 -0.01 0.00 0.22 0.35 0.10 11 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.03 0.41 12 6 -0.01 -0.04 -0.05 0.01 0.01 0.02 -0.01 0.00 -0.01 13 1 0.07 0.00 0.56 -0.01 -0.01 -0.23 0.04 -0.01 0.09 14 1 0.21 0.48 0.10 -0.10 -0.19 -0.04 0.07 0.06 0.01 15 6 -0.01 -0.01 0.01 -0.03 0.01 0.02 -0.01 0.00 -0.02 16 1 0.21 0.04 0.01 0.39 0.16 -0.04 0.13 -0.10 0.10 17 1 0.03 0.10 0.12 -0.14 -0.12 0.21 0.05 0.15 0.14 18 1 0.00 -0.01 -0.17 0.23 -0.28 -0.26 -0.07 0.08 -0.08 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 20 1 -0.01 0.04 0.02 -0.01 0.08 0.04 0.02 -0.07 -0.03 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1509.0072 1526.4298 3027.4947 Red. masses -- 1.0816 1.0663 1.0643 Frc consts -- 1.4510 1.4638 5.7477 IR Inten -- 9.9292 2.3528 20.0480 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.04 -0.01 -0.11 -0.18 -0.11 0.02 0.08 -0.14 2 6 0.00 0.01 -0.03 0.01 0.01 0.01 0.01 -0.01 0.01 3 1 -0.32 -0.29 0.13 0.08 -0.06 0.10 -0.03 0.06 0.07 4 1 -0.17 0.12 0.45 -0.04 0.07 -0.21 -0.06 -0.07 -0.01 5 6 0.03 0.02 -0.05 0.00 0.03 0.02 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.05 -0.05 7 1 0.06 0.02 0.00 -0.02 -0.04 0.02 0.14 -0.30 -0.24 8 1 -0.05 -0.03 -0.01 0.07 -0.01 0.00 -0.08 -0.31 0.82 9 6 -0.02 -0.01 -0.02 -0.01 -0.02 -0.04 0.00 -0.01 0.00 10 1 0.18 0.22 0.07 0.22 0.32 0.09 0.00 0.02 -0.06 11 1 0.04 -0.04 0.29 0.04 -0.04 0.38 0.03 0.05 0.00 12 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.01 0.00 0.16 0.03 -0.01 0.05 0.00 -0.01 0.00 14 1 0.07 0.12 0.03 0.04 0.04 0.01 0.00 0.00 -0.01 15 6 0.01 -0.02 0.02 0.00 0.04 0.01 0.00 0.00 0.00 16 1 -0.24 -0.05 0.00 -0.07 0.19 -0.16 0.00 0.02 0.02 17 1 0.11 0.08 -0.17 -0.26 -0.44 -0.09 0.02 -0.01 0.00 18 1 -0.15 0.17 0.12 0.30 -0.34 0.10 -0.02 -0.02 0.00 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.09 0.04 -0.01 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 49 50 51 A A A Frequencies -- 3039.0754 3058.9097 3063.2280 Red. masses -- 1.0390 1.0373 1.0623 Frc consts -- 5.6540 5.7188 5.8728 IR Inten -- 30.2879 6.9753 6.0249 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.35 0.62 0.00 0.04 -0.06 0.00 0.00 0.00 2 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.14 -0.30 -0.34 -0.01 0.02 0.02 -0.01 0.01 0.01 4 1 0.31 0.33 0.03 -0.03 -0.03 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 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 7 1 0.02 -0.05 -0.04 -0.02 0.04 0.03 0.09 -0.22 -0.17 8 1 -0.02 -0.07 0.17 0.00 0.01 -0.04 0.01 0.06 -0.13 9 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.05 10 1 0.00 0.01 -0.02 0.01 0.06 -0.18 -0.05 -0.21 0.63 11 1 0.00 0.01 0.00 -0.09 -0.12 0.01 0.35 0.49 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 0.01 14 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 0.03 -0.12 15 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.00 0.00 -0.01 16 1 -0.01 0.04 0.05 -0.09 0.40 0.44 -0.03 0.11 0.13 17 1 0.05 -0.03 0.01 0.43 -0.26 0.09 0.09 -0.05 0.02 18 1 -0.04 -0.04 0.00 -0.42 -0.35 -0.03 -0.11 -0.09 -0.01 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 -- 3082.9206 3086.9164 3108.4365 Red. masses -- 1.0911 1.0667 1.1019 Frc consts -- 6.1101 5.9888 6.2729 IR Inten -- 13.7888 26.0498 8.1190 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 -0.06 0.00 0.01 -0.02 0.01 0.07 -0.12 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 0.02 -0.05 -0.06 0.01 -0.02 -0.02 0.04 -0.09 -0.09 4 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.04 -0.07 0.01 -0.01 -0.02 0.00 0.00 -0.01 7 1 -0.28 0.62 0.46 -0.07 0.17 0.13 -0.01 0.03 0.02 8 1 -0.03 -0.14 0.33 -0.01 -0.04 0.08 -0.01 -0.04 0.10 9 6 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.04 0.06 -0.05 10 1 -0.01 -0.05 0.15 -0.01 -0.02 0.05 -0.04 -0.20 0.63 11 1 0.13 0.19 -0.01 0.16 0.23 0.00 -0.39 -0.54 0.00 12 6 0.00 0.00 0.02 -0.01 -0.01 -0.06 -0.01 -0.01 0.00 13 1 -0.06 -0.12 0.02 0.15 0.33 -0.05 0.09 0.18 -0.02 14 1 0.01 0.08 -0.29 -0.04 -0.21 0.82 -0.01 -0.02 0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.03 17 1 0.03 -0.01 0.01 0.01 0.00 0.00 -0.05 0.03 -0.01 18 1 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 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 -- 3112.4556 3132.7252 3138.3377 Red. masses -- 1.0987 1.1032 1.1023 Frc consts -- 6.2710 6.3789 6.3969 IR Inten -- 38.5682 1.4960 36.1266 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.31 0.55 0.00 0.01 -0.05 0.00 0.01 -0.03 2 6 0.04 0.02 -0.07 -0.02 -0.07 -0.03 -0.01 -0.04 -0.02 3 1 -0.17 0.39 0.39 -0.16 0.34 0.37 -0.11 0.24 0.26 4 1 -0.30 -0.31 -0.06 0.44 0.45 0.05 0.29 0.30 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.08 0.06 -0.01 0.02 0.01 -0.01 0.03 0.02 8 1 -0.01 -0.03 0.07 0.00 0.00 0.00 0.00 -0.01 0.02 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.05 0.15 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 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 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.02 0.04 0.02 -0.02 -0.07 -0.04 16 1 0.00 0.00 0.00 0.07 -0.26 -0.29 -0.10 0.39 0.45 17 1 0.02 -0.01 0.01 0.06 -0.02 0.02 -0.12 0.06 -0.03 18 1 -0.01 -0.01 0.00 -0.30 -0.25 -0.01 0.42 0.34 0.01 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 -- 3141.6092 3171.6682 3882.0712 Red. masses -- 1.1019 1.1041 1.0662 Frc consts -- 6.4078 6.5437 9.4668 IR Inten -- 25.0580 8.2051 19.8611 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 -0.02 0.07 0.01 0.03 -0.10 0.00 0.00 0.00 11 1 -0.02 -0.03 0.00 0.07 0.10 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.08 0.04 0.00 0.00 0.00 13 1 0.01 0.03 0.00 0.38 0.81 -0.09 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.02 0.09 -0.39 0.00 0.00 0.00 15 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.17 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.69 -0.43 0.16 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.35 0.32 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.38 -0.92 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 -- 493.944242508.135632552.44030 X 0.99998 -0.00587 -0.00261 Y 0.00530 0.98380 -0.17920 Z 0.00362 0.17919 0.98381 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17535 0.03453 0.03393 Rotational constants (GHZ): 3.65373 0.71955 0.70707 Zero-point vibrational energy 502178.8 (Joules/Mol) 120.02361 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.45 105.92 167.79 195.40 317.88 (Kelvin) 370.96 385.97 421.12 426.49 442.90 519.27 586.66 637.11 669.06 780.15 864.55 1057.48 1158.47 1230.52 1328.99 1361.22 1375.20 1415.02 1460.01 1478.95 1554.94 1581.14 1666.52 1718.90 1761.06 1796.99 1832.39 1879.84 1907.21 1948.66 1984.56 2015.86 2035.48 2047.55 2065.60 2126.98 2139.54 2147.28 2154.87 2168.35 2171.12 2196.19 4355.88 4372.55 4401.08 4407.30 4435.63 4441.38 4472.34 4478.12 4507.29 4515.36 4520.07 4563.32 5585.43 Zero-point correction= 0.191270 (Hartree/Particle) Thermal correction to Energy= 0.202053 Thermal correction to Enthalpy= 0.202997 Thermal correction to Gibbs Free Energy= 0.154501 Sum of electronic and zero-point Energies= -461.854750 Sum of electronic and thermal Energies= -461.843966 Sum of electronic and thermal Enthalpies= -461.843022 Sum of electronic and thermal Free Energies= -461.891518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.790 39.370 102.069 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.538 Vibrational 125.013 33.408 30.584 Vibration 1 0.596 1.975 4.548 Vibration 2 0.599 1.966 4.054 Vibration 3 0.608 1.936 3.156 Vibration 4 0.614 1.918 2.862 Vibration 5 0.648 1.809 1.951 Vibration 6 0.667 1.750 1.676 Vibration 7 0.673 1.731 1.607 Vibration 8 0.688 1.687 1.458 Vibration 9 0.690 1.680 1.437 Vibration 10 0.698 1.659 1.374 Vibration 11 0.735 1.553 1.118 Vibration 12 0.772 1.453 0.935 Vibration 13 0.802 1.377 0.818 Vibration 14 0.822 1.328 0.752 Vibration 15 0.897 1.157 0.561 Vibration 16 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.860374D-71 -71.065313 -163.633930 Total V=0 0.817524D+17 16.912500 38.942471 Vib (Bot) 0.111986D-84 -84.950838 -195.606532 Vib (Bot) 1 0.360466D+01 0.556864 1.282227 Vib (Bot) 2 0.280016D+01 0.447183 1.029676 Vib (Bot) 3 0.175370D+01 0.243956 0.561730 Vib (Bot) 4 0.149888D+01 0.175767 0.404719 Vib (Bot) 5 0.894926D+00 -0.048213 -0.111014 Vib (Bot) 6 0.754132D+00 -0.122552 -0.282188 Vib (Bot) 7 0.721062D+00 -0.142027 -0.327030 Vib (Bot) 8 0.652399D+00 -0.185487 -0.427100 Vib (Bot) 9 0.642842D+00 -0.191895 -0.441856 Vib (Bot) 10 0.615053D+00 -0.211087 -0.486046 Vib (Bot) 11 0.507553D+00 -0.294519 -0.678154 Vib (Bot) 12 0.434626D+00 -0.361885 -0.833270 Vib (Bot) 13 0.389520D+00 -0.409470 -0.942840 Vib (Bot) 14 0.364244D+00 -0.438607 -1.009931 Vib (Bot) 15 0.291572D+00 -0.535254 -1.232468 Vib (Bot) 16 0.248269D+00 -0.605077 -1.393241 Vib (V=0) 0.106408D+04 3.026976 6.969869 Vib (V=0) 1 0.413917D+01 0.616913 1.420496 Vib (V=0) 2 0.334445D+01 0.524324 1.207302 Vib (V=0) 3 0.232359D+01 0.366159 0.843113 Vib (V=0) 4 0.208008D+01 0.318080 0.732405 Vib (V=0) 5 0.152513D+01 0.183307 0.422080 Vib (V=0) 6 0.140483D+01 0.147623 0.339916 Vib (V=0) 7 0.137746D+01 0.139078 0.320239 Vib (V=0) 8 0.132196D+01 0.121219 0.279118 Vib (V=0) 9 0.131440D+01 0.118727 0.273380 Vib (V=0) 10 0.129265D+01 0.111480 0.256693 Vib (V=0) 11 0.121247D+01 0.083670 0.192658 Vib (V=0) 12 0.116249D+01 0.065391 0.150568 Vib (V=0) 13 0.113382D+01 0.054544 0.125591 Vib (V=0) 14 0.111861D+01 0.048677 0.112084 Vib (V=0) 15 0.107880D+01 0.032943 0.075853 Vib (V=0) 16 0.105825D+01 0.024586 0.056612 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.636559D+06 5.803839 13.363832 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000212 -0.000002075 -0.000001370 2 6 0.000005641 0.000007235 0.000001893 3 1 -0.000000789 -0.000002754 -0.000000614 4 1 -0.000000062 -0.000002216 -0.000000464 5 6 -0.000006359 -0.000052806 -0.000030678 6 6 -0.000017242 0.000020996 0.000002560 7 1 0.000000257 -0.000004672 -0.000002804 8 1 0.000002847 -0.000002869 -0.000000732 9 6 0.000009452 0.000013312 -0.000002943 10 1 -0.000002084 0.000002986 -0.000002814 11 1 -0.000001459 -0.000001914 0.000001683 12 6 -0.000052531 0.000009926 0.000028118 13 1 -0.000006740 -0.000000601 0.000000755 14 1 0.000005709 -0.000000017 -0.000010716 15 6 0.000002060 0.000001449 0.000010152 16 1 -0.000000378 0.000000336 -0.000002162 17 1 0.000002294 -0.000001826 -0.000001637 18 1 0.000000557 0.000000176 0.000002515 19 8 0.000012911 0.000028766 0.000024359 20 1 0.000000421 -0.000002592 -0.000001234 21 8 0.000056125 -0.000045145 -0.000002091 22 8 -0.000010419 0.000034304 -0.000011778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056125 RMS 0.000016125 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045782 RMS 0.000008306 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 --- 0.00237 0.00271 0.00312 0.00358 0.00439 Eigenvalues --- 0.00503 0.00675 0.03372 0.03758 0.03840 Eigenvalues --- 0.04032 0.04383 0.04451 0.04514 0.04571 Eigenvalues --- 0.04577 0.04684 0.05758 0.06719 0.07040 Eigenvalues --- 0.07237 0.07793 0.09669 0.10338 0.11853 Eigenvalues --- 0.12181 0.12567 0.13059 0.13804 0.14015 Eigenvalues --- 0.14359 0.14979 0.16331 0.17607 0.19372 Eigenvalues --- 0.20324 0.23114 0.24693 0.26204 0.27621 Eigenvalues --- 0.28356 0.29501 0.30845 0.32765 0.32946 Eigenvalues --- 0.33479 0.33611 0.33816 0.34115 0.34204 Eigenvalues --- 0.34232 0.34377 0.34558 0.34638 0.34826 Eigenvalues --- 0.35620 0.36295 0.39797 0.53802 0.54244 Angle between quadratic step and forces= 74.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022372 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R2 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R3 2.05891 0.00000 0.00000 0.00000 0.00000 2.05890 R4 2.88494 -0.00001 0.00000 -0.00004 -0.00004 2.88490 R5 2.90525 -0.00003 0.00000 -0.00012 -0.00012 2.90513 R6 2.87482 -0.00001 0.00000 -0.00003 -0.00003 2.87479 R7 2.70468 0.00004 0.00000 0.00016 0.00016 2.70484 R8 2.06402 0.00000 0.00000 0.00002 0.00002 2.06404 R9 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R10 2.88553 0.00000 0.00000 0.00003 0.00003 2.88556 R11 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R12 2.06158 0.00000 0.00000 0.00001 0.00001 2.06159 R13 2.86548 0.00000 0.00000 -0.00003 -0.00003 2.86546 R14 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R15 2.05982 -0.00001 0.00000 -0.00004 -0.00004 2.05978 R16 2.73677 0.00005 0.00000 0.00021 0.00021 2.73698 R17 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R18 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R19 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R20 1.81106 0.00000 0.00000 0.00000 0.00000 1.81106 R21 2.45937 -0.00003 0.00000 -0.00010 -0.00010 2.45928 A1 1.88071 0.00000 0.00000 -0.00002 -0.00002 1.88069 A2 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A3 1.93332 0.00000 0.00000 0.00001 0.00001 1.93333 A4 1.89546 0.00000 0.00000 -0.00001 -0.00001 1.89545 A5 1.93950 0.00000 0.00000 0.00000 0.00000 1.93950 A6 1.92007 0.00000 0.00000 0.00001 0.00001 1.92009 A7 1.90807 0.00001 0.00000 0.00008 0.00008 1.90815 A8 1.92611 0.00000 0.00000 0.00003 0.00003 1.92614 A9 1.90797 0.00000 0.00000 -0.00003 -0.00003 1.90794 A10 1.95692 0.00000 0.00000 0.00003 0.00003 1.95695 A11 1.92458 0.00000 0.00000 -0.00006 -0.00006 1.92452 A12 1.83895 0.00000 0.00000 -0.00005 -0.00005 1.83890 A13 1.88603 0.00001 0.00000 0.00004 0.00004 1.88607 A14 1.88071 0.00001 0.00000 0.00004 0.00004 1.88075 A15 2.04776 -0.00002 0.00000 -0.00002 -0.00002 2.04774 A16 1.85026 0.00000 0.00000 -0.00002 -0.00002 1.85023 A17 1.88326 0.00000 0.00000 -0.00001 -0.00001 1.88325 A18 1.90624 0.00000 0.00000 -0.00002 -0.00002 1.90621 A19 1.92852 0.00000 0.00000 -0.00001 -0.00001 1.92851 A20 1.89006 0.00000 0.00000 -0.00006 -0.00006 1.89000 A21 1.99451 0.00000 0.00000 0.00005 0.00005 1.99457 A22 1.86440 0.00000 0.00000 0.00001 0.00001 1.86442 A23 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A24 1.87425 0.00000 0.00000 0.00000 0.00000 1.87425 A25 1.97193 0.00000 0.00000 0.00002 0.00002 1.97195 A26 1.95215 0.00001 0.00000 0.00007 0.00007 1.95222 A27 1.92729 -0.00001 0.00000 -0.00017 -0.00017 1.92712 A28 1.90893 0.00000 0.00000 0.00009 0.00009 1.90903 A29 1.82212 0.00001 0.00000 0.00006 0.00006 1.82219 A30 1.87469 0.00000 0.00000 -0.00008 -0.00008 1.87460 A31 1.93009 0.00000 0.00000 0.00001 0.00001 1.93010 A32 1.93765 0.00000 0.00000 0.00003 0.00003 1.93767 A33 1.91973 0.00000 0.00000 -0.00002 -0.00002 1.91970 A34 1.89445 0.00000 0.00000 -0.00003 -0.00003 1.89442 A35 1.89730 0.00000 0.00000 0.00001 0.00001 1.89731 A36 1.88347 0.00000 0.00000 0.00001 0.00001 1.88348 A37 1.89599 0.00000 0.00000 -0.00005 -0.00005 1.89594 A38 1.95156 0.00003 0.00000 0.00006 0.00006 1.95162 D1 0.96821 0.00000 0.00000 0.00007 0.00007 0.96829 D2 3.12833 0.00000 0.00000 0.00018 0.00018 3.12851 D3 -1.14007 0.00000 0.00000 0.00012 0.00012 -1.13995 D4 -1.12182 0.00000 0.00000 0.00009 0.00009 -1.12173 D5 1.03830 0.00000 0.00000 0.00020 0.00020 1.03850 D6 3.05308 0.00000 0.00000 0.00014 0.00014 3.05322 D7 3.06157 0.00000 0.00000 0.00009 0.00009 3.06166 D8 -1.06149 0.00000 0.00000 0.00020 0.00020 -1.06130 D9 0.95329 0.00000 0.00000 0.00014 0.00014 0.95343 D10 0.88754 0.00000 0.00000 0.00015 0.00015 0.88769 D11 -1.10469 0.00000 0.00000 0.00013 0.00013 -1.10456 D12 3.01986 0.00000 0.00000 0.00015 0.00015 3.02001 D13 -1.25430 0.00000 0.00000 0.00003 0.00003 -1.25427 D14 3.03665 0.00000 0.00000 0.00002 0.00002 3.03667 D15 0.87802 0.00000 0.00000 0.00003 0.00003 0.87805 D16 2.98567 0.00000 0.00000 0.00012 0.00012 2.98580 D17 0.99344 0.00000 0.00000 0.00011 0.00011 0.99355 D18 -1.16519 0.00000 0.00000 0.00012 0.00012 -1.16507 D19 -1.17014 0.00000 0.00000 0.00031 0.00031 -1.16983 D20 3.00907 0.00000 0.00000 0.00033 0.00033 3.00940 D21 0.92567 0.00000 0.00000 0.00031 0.00031 0.92598 D22 0.96145 0.00000 0.00000 0.00046 0.00046 0.96191 D23 -1.14252 0.00001 0.00000 0.00047 0.00047 -1.14204 D24 3.05727 0.00001 0.00000 0.00045 0.00045 3.05772 D25 3.05533 0.00000 0.00000 0.00036 0.00036 3.05569 D26 0.95136 0.00000 0.00000 0.00038 0.00038 0.95174 D27 -1.13204 0.00000 0.00000 0.00036 0.00036 -1.13168 D28 0.89207 0.00000 0.00000 0.00017 0.00017 0.89224 D29 -1.20612 0.00000 0.00000 0.00013 0.00013 -1.20599 D30 2.96196 0.00000 0.00000 0.00017 0.00017 2.96212 D31 -1.07283 0.00000 0.00000 -0.00013 -0.00013 -1.07296 D32 -3.10924 0.00000 0.00000 -0.00011 -0.00011 -3.10935 D33 1.08606 0.00000 0.00000 -0.00011 -0.00011 1.08595 D34 1.06092 0.00000 0.00000 -0.00011 -0.00011 1.06081 D35 -0.97549 0.00000 0.00000 -0.00009 -0.00009 -0.97558 D36 -3.06338 0.00000 0.00000 -0.00008 -0.00008 -3.06346 D37 3.06472 0.00000 0.00000 -0.00016 -0.00016 3.06457 D38 1.02831 0.00000 0.00000 -0.00013 -0.00013 1.02817 D39 -1.05958 0.00000 0.00000 -0.00013 -0.00013 -1.05971 D40 -1.23742 0.00000 0.00000 -0.00001 -0.00001 -1.23743 D41 0.92570 0.00000 0.00000 0.00019 0.00019 0.92589 D42 3.01244 0.00000 0.00000 0.00001 0.00001 3.01246 D43 0.93308 0.00000 0.00000 0.00001 0.00001 0.93309 D44 3.09620 0.00000 0.00000 0.00021 0.00021 3.09641 D45 -1.10024 0.00000 0.00000 0.00004 0.00004 -1.10020 D46 2.94902 0.00000 0.00000 0.00003 0.00003 2.94905 D47 -1.17104 0.00000 0.00000 0.00022 0.00022 -1.17081 D48 0.91570 0.00000 0.00000 0.00005 0.00005 0.91575 D49 -1.27075 -0.00001 0.00000 -0.00079 -0.00079 -1.27153 D50 2.88799 0.00000 0.00000 -0.00076 -0.00076 2.88723 D51 0.86220 -0.00001 0.00000 -0.00086 -0.00086 0.86135 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.427669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5266 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5374 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5213 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4313 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R10 R(6,9) 1.527 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5163 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0861 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4482 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3014 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7566 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4891 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7711 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6018 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.125 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0122 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3242 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.358 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3189 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1235 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.2706 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.364 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0614 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7566 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.3281 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.0118 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.903 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2194 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.4959 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.2925 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.2772 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8223 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2529 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.3865 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.9834 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.85 -DE/DX = 0.0 ! ! A27 A(9,12,21) 110.4257 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3738 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.4001 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.4117 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.586 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.019 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9922 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5442 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7074 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9146 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6325 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8162 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.4745 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.2402 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.321 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.2756 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.4901 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.9289 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.4153 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.8191 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.6197 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 50.8523 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -63.2943 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.0254 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -71.8663 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 173.9871 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.3068 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 171.0665 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.9199 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.7604 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.0443 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.4073 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.0371 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.087 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.4613 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.1684 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.0575 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.5091 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.8611 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 51.1117 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.1057 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 169.7077 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.4683 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -178.1464 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 62.2266 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.7863 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.8917 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -175.5187 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.5957 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.9177 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -60.7093 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -70.8989 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 53.039 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 172.6004 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 53.4615 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 177.3994 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -63.0392 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 168.9666 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -67.0955 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 52.4659 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -72.8084 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.4698 -DE/DX = 0.0 ! ! 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 7 days 3 hours 18 minutes 9.2 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 21:20:01 2018.