Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496747/Gau-65092.inp" -scrdir="/scratch/9496747/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 65099. 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-r038-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; ---- M038 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.83503 -1.19639 -1.49174 6 2.99476 -0.82406 -0.4752 1 3.1283 -1.68068 0.19466 1 3.92699 -0.2464 -0.46522 6 1.81099 0.0504 -0.03287 6 0.50499 -0.76504 -0.11986 1 0.60948 -1.64846 0.52372 1 0.42247 -1.131 -1.15142 6 -0.77331 0.00319 0.24688 1 -0.83397 0.92388 -0.34052 1 -0.76921 0.282 1.30673 6 -2.01241 -0.84 -0.0244 1 -2.13607 -1.07174 -1.08591 1 -2.02373 -1.76377 0.56326 6 2.05788 0.61487 1.37493 1 2.10668 -0.18646 2.12072 1 1.26774 1.31278 1.66336 1 3.01203 1.15475 1.40773 8 1.63842 1.13383 -0.96881 1 2.43012 1.68843 -0.95631 8 -3.22609 -0.14964 0.41054 8 -3.59648 0.78167 -0.45498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0967 estimate D2E/DX2 ! ! R4 R(2,5) 1.5368 estimate D2E/DX2 ! ! R5 R(5,6) 1.5421 estimate D2E/DX2 ! ! R6 R(5,15) 1.5367 estimate D2E/DX2 ! ! R7 R(5,19) 1.4421 estimate D2E/DX2 ! ! R8 R(6,7) 1.098 estimate D2E/DX2 ! ! R9 R(6,8) 1.0977 estimate D2E/DX2 ! ! R10 R(6,9) 1.5358 estimate D2E/DX2 ! ! R11 R(9,10) 1.0938 estimate D2E/DX2 ! ! R12 R(9,11) 1.0959 estimate D2E/DX2 ! ! R13 R(9,12) 1.5231 estimate D2E/DX2 ! ! R14 R(12,13) 1.0935 estimate D2E/DX2 ! ! R15 R(12,14) 1.0949 estimate D2E/DX2 ! ! R16 R(12,21) 1.4625 estimate D2E/DX2 ! ! R17 R(15,16) 1.0958 estimate D2E/DX2 ! ! R18 R(15,17) 1.093 estimate D2E/DX2 ! ! R19 R(15,18) 1.0968 estimate D2E/DX2 ! ! R20 R(19,20) 0.9667 estimate D2E/DX2 ! ! R21 R(21,22) 1.3243 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6459 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1632 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3985 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.617 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2732 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6364 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5869 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4223 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.4439 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.456 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.0296 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.7446 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.1673 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.0364 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.2721 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8433 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.981 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1839 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.8144 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.7981 estimate D2E/DX2 ! ! A21 A(6,9,12) 110.9578 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.783 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.9783 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.4285 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4699 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.3258 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.1518 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.9407 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.1512 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.301 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.2256 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1098 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3636 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6354 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5109 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8606 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9428 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6982 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.6302 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.9595 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.0469 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.0893 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.321 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.7664 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.3282 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.2616 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.651 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 58.5579 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.2456 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -177.8951 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -64.66 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.4635 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 58.8871 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 176.0344 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 61.2308 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -60.4186 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.1527 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.6892 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.0869 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.5966 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.5615 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.8361 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.1141 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 53.956 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.6463 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.723 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 179.7033 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.6001 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 52.9537 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -66.0008 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 173.4956 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 175.5374 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 56.5829 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -63.9207 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -67.5299 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 173.5156 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 53.012 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -63.845 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 60.8231 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 176.0094 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 57.191 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -178.1409 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -62.9546 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 174.257 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -61.0749 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 54.1114 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 78.0932 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -45.1563 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -161.2423 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 2.835031 -1.196386 -1.491735 2 6 0 2.994757 -0.824057 -0.475197 3 1 0 3.128295 -1.680683 0.194658 4 1 0 3.926988 -0.246402 -0.465222 5 6 0 1.810985 0.050396 -0.032873 6 6 0 0.504993 -0.765039 -0.119859 7 1 0 0.609483 -1.648461 0.523718 8 1 0 0.422465 -1.130999 -1.151415 9 6 0 -0.773306 0.003187 0.246875 10 1 0 -0.833972 0.923881 -0.340521 11 1 0 -0.769209 0.281999 1.306733 12 6 0 -2.012415 -0.840002 -0.024402 13 1 0 -2.136069 -1.071740 -1.085908 14 1 0 -2.023732 -1.763769 0.563263 15 6 0 2.057884 0.614869 1.374930 16 1 0 2.106675 -0.186462 2.120715 17 1 0 1.267737 1.312780 1.663360 18 1 0 3.012031 1.154755 1.407726 19 8 0 1.638415 1.133833 -0.968807 20 1 0 2.430118 1.688427 -0.956312 21 8 0 -3.226090 -0.149640 0.410543 22 8 0 -3.596478 0.781673 -0.454975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094299 0.000000 3 H 1.778895 1.095603 0.000000 4 H 1.774421 1.096740 1.769326 0.000000 5 C 2.175181 1.536761 2.187170 2.180019 0.000000 6 C 2.738098 2.515685 2.796254 3.478262 1.542114 7 H 3.036361 2.714223 2.540420 3.734918 2.153954 8 H 2.437328 2.677344 3.071739 3.679002 2.138882 9 C 4.181129 3.924795 4.249781 4.760477 2.599817 10 H 4.391174 4.211008 4.771764 4.904269 2.802396 11 H 4.796623 4.308837 4.503262 5.047108 2.916434 12 C 5.077185 5.027449 5.213601 5.985248 3.925719 13 H 4.989195 5.172977 5.451989 6.150373 4.236426 14 H 5.305895 5.210249 5.165864 6.226657 4.283880 15 C 3.478846 2.524125 2.794348 2.760706 1.536717 16 H 3.821027 2.816731 2.643123 3.162942 2.186659 17 H 4.325153 3.481680 3.818322 3.746135 2.183103 18 H 3.737120 2.731555 3.086221 2.511637 2.176567 19 O 2.671192 2.432416 3.390412 2.719598 1.442078 20 H 2.961888 2.619707 3.628097 2.495066 1.979700 21 O 6.438286 6.319676 6.539794 7.207139 5.060510 22 O 6.808223 6.784037 7.190813 7.593391 5.472988 6 7 8 9 10 6 C 0.000000 7 H 1.097973 0.000000 8 H 1.097654 1.763183 0.000000 9 C 1.535810 2.171794 2.161356 0.000000 10 H 2.166557 3.073665 2.541400 1.093797 0.000000 11 H 2.180606 2.498115 3.075572 1.095925 1.769082 12 C 2.520332 2.797926 2.698792 1.523138 2.144748 13 H 2.828873 3.234433 2.560058 2.188356 2.496710 14 H 2.803314 2.636035 3.053588 2.187647 3.075031 15 C 2.559299 2.818704 3.479234 3.108424 3.376550 16 H 2.814304 2.632380 3.799414 3.441153 3.992236 17 H 2.842355 3.240529 3.822237 2.808437 2.929840 18 H 3.507758 3.796278 4.298805 4.123404 4.231006 19 O 2.368770 3.320767 2.577081 2.927907 2.559594 20 H 3.228816 4.079218 3.466684 3.814396 3.408521 21 O 3.818511 4.119574 4.088365 2.462985 2.727411 22 O 4.396213 4.955149 4.505024 3.011467 2.768531 11 12 13 14 15 11 H 0.000000 12 C 2.139245 0.000000 13 H 3.070122 1.093521 0.000000 14 H 2.512318 1.094908 1.792007 0.000000 15 C 2.847439 4.543359 5.146806 4.793361 0.000000 16 H 3.025348 4.689941 5.391384 4.687624 1.095768 17 H 2.310593 4.271113 4.983002 4.637794 1.092979 18 H 3.881968 5.592415 6.138275 5.881310 1.096790 19 O 3.420578 4.256346 4.373213 4.914739 2.436879 20 H 4.163545 5.195913 5.337170 5.836398 2.593410 21 O 2.650610 1.462458 2.068279 2.018514 5.425394 22 O 3.368492 2.307483 2.442542 3.160635 5.945434 16 17 18 19 20 16 H 0.000000 17 H 1.777841 0.000000 18 H 1.768300 1.769995 0.000000 19 O 3.392284 2.664156 2.745026 0.000000 20 H 3.617723 2.890488 2.492409 0.966708 0.000000 21 O 5.600395 4.889039 6.450579 5.216639 6.102415 22 O 6.332252 5.331979 6.876135 5.271826 6.115014 21 22 21 O 0.000000 22 O 1.324255 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 -2.835031 1.196386 -1.491735 2 6 0 -2.994757 0.824057 -0.475197 3 1 0 -3.128295 1.680683 0.194658 4 1 0 -3.926988 0.246402 -0.465222 5 6 0 -1.810985 -0.050396 -0.032873 6 6 0 -0.504993 0.765039 -0.119859 7 1 0 -0.609483 1.648461 0.523718 8 1 0 -0.422465 1.130999 -1.151415 9 6 0 0.773306 -0.003187 0.246875 10 1 0 0.833972 -0.923881 -0.340521 11 1 0 0.769209 -0.281999 1.306733 12 6 0 2.012415 0.840002 -0.024402 13 1 0 2.136069 1.071740 -1.085908 14 1 0 2.023732 1.763769 0.563263 15 6 0 -2.057884 -0.614869 1.374930 16 1 0 -2.106675 0.186462 2.120715 17 1 0 -1.267737 -1.312780 1.663360 18 1 0 -3.012031 -1.154755 1.407726 19 8 0 -1.638415 -1.133833 -0.968807 20 1 0 -2.430118 -1.688427 -0.956312 21 8 0 3.226090 0.149640 0.410543 22 8 0 3.596478 -0.781673 -0.454975 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5247787 0.6311814 0.6191409 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 476.7020194537 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 = 476.6878341755 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.044261441 A.U. after 19 cycles NFock= 19 Conv=0.36D-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 -- -19.36787 -19.31945 -19.25645 -10.35858 -10.35119 Alpha occ. eigenvalues -- -10.29662 -10.29454 -10.28540 -10.28481 -1.28705 Alpha occ. eigenvalues -- -1.12810 -0.98216 -0.91256 -0.86318 -0.79926 Alpha occ. eigenvalues -- -0.77984 -0.71160 -0.67061 -0.60989 -0.59571 Alpha occ. eigenvalues -- -0.58977 -0.58281 -0.55229 -0.53583 -0.52996 Alpha occ. eigenvalues -- -0.50885 -0.49093 -0.47770 -0.46839 -0.45727 Alpha occ. eigenvalues -- -0.44572 -0.43639 -0.42506 -0.41046 -0.36750 Alpha occ. eigenvalues -- -0.36586 -0.36124 Alpha virt. eigenvalues -- 0.02436 0.03284 0.03601 0.04192 0.05172 Alpha virt. eigenvalues -- 0.05273 0.05559 0.05904 0.06325 0.07449 Alpha virt. eigenvalues -- 0.08077 0.08202 0.08624 0.09976 0.10621 Alpha virt. eigenvalues -- 0.11122 0.11369 0.11792 0.12160 0.12477 Alpha virt. eigenvalues -- 0.12687 0.13215 0.13653 0.13789 0.13973 Alpha virt. eigenvalues -- 0.14548 0.14977 0.15404 0.15816 0.16374 Alpha virt. eigenvalues -- 0.16645 0.17523 0.18030 0.18707 0.19244 Alpha virt. eigenvalues -- 0.19883 0.20160 0.20415 0.21189 0.21855 Alpha virt. eigenvalues -- 0.21942 0.22714 0.22799 0.23223 0.23634 Alpha virt. eigenvalues -- 0.24290 0.24808 0.25223 0.25451 0.25901 Alpha virt. eigenvalues -- 0.26180 0.26627 0.27069 0.27647 0.28220 Alpha virt. eigenvalues -- 0.28535 0.29210 0.30120 0.30713 0.30765 Alpha virt. eigenvalues -- 0.31088 0.31277 0.31776 0.32558 0.33209 Alpha virt. eigenvalues -- 0.33724 0.34465 0.34784 0.35336 0.35387 Alpha virt. eigenvalues -- 0.35808 0.36339 0.36613 0.37143 0.37457 Alpha virt. eigenvalues -- 0.37841 0.38157 0.38490 0.38866 0.39079 Alpha virt. eigenvalues -- 0.39791 0.40049 0.40425 0.40908 0.41973 Alpha virt. eigenvalues -- 0.42113 0.42245 0.42676 0.43068 0.43497 Alpha virt. eigenvalues -- 0.44021 0.44307 0.45074 0.45260 0.45702 Alpha virt. eigenvalues -- 0.45916 0.46296 0.46840 0.47512 0.48056 Alpha virt. eigenvalues -- 0.48368 0.49115 0.49949 0.50116 0.51138 Alpha virt. eigenvalues -- 0.51398 0.51841 0.52349 0.52760 0.53025 Alpha virt. eigenvalues -- 0.53996 0.54214 0.54698 0.54970 0.55960 Alpha virt. eigenvalues -- 0.56565 0.56839 0.58136 0.58196 0.58673 Alpha virt. eigenvalues -- 0.59161 0.60161 0.60691 0.60880 0.61474 Alpha virt. eigenvalues -- 0.62033 0.62317 0.62867 0.63486 0.64686 Alpha virt. eigenvalues -- 0.64832 0.66203 0.67070 0.67417 0.67976 Alpha virt. eigenvalues -- 0.68710 0.69760 0.70236 0.70901 0.71517 Alpha virt. eigenvalues -- 0.71969 0.72392 0.73452 0.73852 0.74736 Alpha virt. eigenvalues -- 0.75224 0.75860 0.76101 0.77059 0.77264 Alpha virt. eigenvalues -- 0.77716 0.78828 0.78969 0.79481 0.80433 Alpha virt. eigenvalues -- 0.80612 0.81497 0.81758 0.82435 0.83313 Alpha virt. eigenvalues -- 0.84050 0.84215 0.84325 0.85238 0.85682 Alpha virt. eigenvalues -- 0.86797 0.87245 0.87506 0.87984 0.88895 Alpha virt. eigenvalues -- 0.89097 0.89499 0.90154 0.91142 0.91620 Alpha virt. eigenvalues -- 0.91955 0.92247 0.92878 0.93090 0.93867 Alpha virt. eigenvalues -- 0.94539 0.95756 0.96199 0.96496 0.97323 Alpha virt. eigenvalues -- 0.97872 0.98609 0.99281 0.99428 1.00046 Alpha virt. eigenvalues -- 1.01033 1.02046 1.02604 1.03131 1.03480 Alpha virt. eigenvalues -- 1.04744 1.05058 1.05451 1.05805 1.06666 Alpha virt. eigenvalues -- 1.06988 1.07432 1.07767 1.08821 1.09072 Alpha virt. eigenvalues -- 1.09941 1.10177 1.10992 1.11651 1.12313 Alpha virt. eigenvalues -- 1.12814 1.13247 1.14061 1.14429 1.15177 Alpha virt. eigenvalues -- 1.16228 1.16870 1.17238 1.18770 1.19229 Alpha virt. eigenvalues -- 1.19566 1.20399 1.21016 1.21569 1.21960 Alpha virt. eigenvalues -- 1.22641 1.23786 1.24013 1.24607 1.26204 Alpha virt. eigenvalues -- 1.26625 1.27667 1.28563 1.29712 1.30461 Alpha virt. eigenvalues -- 1.30775 1.31773 1.32664 1.33243 1.34134 Alpha virt. eigenvalues -- 1.35257 1.36234 1.36753 1.37735 1.38102 Alpha virt. eigenvalues -- 1.38611 1.39795 1.40195 1.40568 1.40991 Alpha virt. eigenvalues -- 1.42249 1.43763 1.44219 1.44536 1.45326 Alpha virt. eigenvalues -- 1.45567 1.45822 1.47701 1.48592 1.48875 Alpha virt. eigenvalues -- 1.49485 1.49595 1.50912 1.51725 1.52600 Alpha virt. eigenvalues -- 1.53431 1.53911 1.54732 1.54962 1.55696 Alpha virt. eigenvalues -- 1.56147 1.57624 1.58160 1.58503 1.59109 Alpha virt. eigenvalues -- 1.59832 1.60114 1.60718 1.61411 1.62476 Alpha virt. eigenvalues -- 1.63174 1.63768 1.64205 1.64342 1.64874 Alpha virt. eigenvalues -- 1.65006 1.65868 1.66832 1.67165 1.67912 Alpha virt. eigenvalues -- 1.68424 1.69078 1.70271 1.70428 1.72052 Alpha virt. eigenvalues -- 1.72746 1.72970 1.73576 1.75107 1.75437 Alpha virt. eigenvalues -- 1.75717 1.76188 1.76967 1.77626 1.79285 Alpha virt. eigenvalues -- 1.79805 1.80140 1.81756 1.82283 1.82554 Alpha virt. eigenvalues -- 1.84113 1.84321 1.86336 1.86986 1.87137 Alpha virt. eigenvalues -- 1.87811 1.88483 1.89300 1.89842 1.91019 Alpha virt. eigenvalues -- 1.91514 1.92572 1.93398 1.94430 1.95123 Alpha virt. eigenvalues -- 1.96507 1.97527 1.98259 1.98927 1.99685 Alpha virt. eigenvalues -- 2.00922 2.01810 2.02364 2.03421 2.04534 Alpha virt. eigenvalues -- 2.04731 2.06369 2.06705 2.07849 2.08549 Alpha virt. eigenvalues -- 2.09813 2.10553 2.10958 2.11739 2.12507 Alpha virt. eigenvalues -- 2.13369 2.14288 2.16002 2.17010 2.17472 Alpha virt. eigenvalues -- 2.18095 2.18745 2.20261 2.20686 2.21751 Alpha virt. eigenvalues -- 2.22900 2.23556 2.24753 2.25751 2.26325 Alpha virt. eigenvalues -- 2.27195 2.30269 2.30285 2.30952 2.31694 Alpha virt. eigenvalues -- 2.33481 2.33972 2.36210 2.36718 2.38296 Alpha virt. eigenvalues -- 2.39291 2.40522 2.41187 2.42619 2.43775 Alpha virt. eigenvalues -- 2.44101 2.48321 2.49774 2.50029 2.51479 Alpha virt. eigenvalues -- 2.52210 2.54970 2.55518 2.56927 2.57783 Alpha virt. eigenvalues -- 2.62060 2.62613 2.65426 2.66834 2.68194 Alpha virt. eigenvalues -- 2.71248 2.72661 2.74411 2.75067 2.76669 Alpha virt. eigenvalues -- 2.77645 2.80207 2.82569 2.86243 2.88279 Alpha virt. eigenvalues -- 2.90666 2.91558 2.93091 2.94825 2.96590 Alpha virt. eigenvalues -- 2.96982 2.99889 3.01763 3.02405 3.03890 Alpha virt. eigenvalues -- 3.06510 3.09665 3.11457 3.14531 3.16841 Alpha virt. eigenvalues -- 3.20944 3.22644 3.24278 3.25941 3.27277 Alpha virt. eigenvalues -- 3.29546 3.31046 3.31938 3.32799 3.33419 Alpha virt. eigenvalues -- 3.34886 3.35903 3.37757 3.38394 3.39724 Alpha virt. eigenvalues -- 3.41285 3.42784 3.43105 3.46828 3.47560 Alpha virt. eigenvalues -- 3.49268 3.50097 3.51177 3.51778 3.52163 Alpha virt. eigenvalues -- 3.53157 3.53956 3.54882 3.55994 3.56452 Alpha virt. eigenvalues -- 3.57200 3.59238 3.60688 3.61507 3.61947 Alpha virt. eigenvalues -- 3.63902 3.64425 3.65601 3.66209 3.67072 Alpha virt. eigenvalues -- 3.68309 3.70278 3.70869 3.71488 3.73127 Alpha virt. eigenvalues -- 3.73928 3.74561 3.75322 3.76608 3.77362 Alpha virt. eigenvalues -- 3.79847 3.80181 3.80504 3.81098 3.82818 Alpha virt. eigenvalues -- 3.83862 3.85916 3.87045 3.87737 3.89275 Alpha virt. eigenvalues -- 3.90824 3.91705 3.93073 3.93704 3.94129 Alpha virt. eigenvalues -- 3.96094 3.96123 3.98458 3.99310 4.00425 Alpha virt. eigenvalues -- 4.02072 4.03789 4.04557 4.05300 4.06952 Alpha virt. eigenvalues -- 4.07785 4.08921 4.09879 4.10863 4.11586 Alpha virt. eigenvalues -- 4.12729 4.13953 4.15435 4.17140 4.18594 Alpha virt. eigenvalues -- 4.19080 4.20892 4.22670 4.23875 4.24587 Alpha virt. eigenvalues -- 4.26964 4.27811 4.28702 4.29814 4.30587 Alpha virt. eigenvalues -- 4.33871 4.35056 4.35667 4.36312 4.39751 Alpha virt. eigenvalues -- 4.40058 4.41500 4.43460 4.44440 4.44935 Alpha virt. eigenvalues -- 4.47655 4.48555 4.50056 4.50497 4.53187 Alpha virt. eigenvalues -- 4.54045 4.54454 4.54782 4.55864 4.57070 Alpha virt. eigenvalues -- 4.58536 4.59796 4.61909 4.63063 4.64429 Alpha virt. eigenvalues -- 4.65612 4.66359 4.68040 4.68368 4.70504 Alpha virt. eigenvalues -- 4.72353 4.73211 4.74433 4.74920 4.77769 Alpha virt. eigenvalues -- 4.78466 4.79596 4.83607 4.85172 4.85830 Alpha virt. eigenvalues -- 4.88008 4.89168 4.89381 4.92007 4.93337 Alpha virt. eigenvalues -- 4.94398 4.95920 4.97863 4.99855 5.01841 Alpha virt. eigenvalues -- 5.03731 5.04109 5.05630 5.06838 5.07959 Alpha virt. eigenvalues -- 5.10077 5.10850 5.11543 5.12160 5.14762 Alpha virt. eigenvalues -- 5.16455 5.17175 5.18015 5.20143 5.21219 Alpha virt. eigenvalues -- 5.22367 5.24761 5.24977 5.25760 5.26326 Alpha virt. eigenvalues -- 5.28308 5.30081 5.33184 5.34251 5.35479 Alpha virt. eigenvalues -- 5.37542 5.38238 5.39025 5.44509 5.46013 Alpha virt. eigenvalues -- 5.46935 5.48005 5.49548 5.50275 5.52062 Alpha virt. eigenvalues -- 5.53775 5.56151 5.57023 5.59419 5.61763 Alpha virt. eigenvalues -- 5.63718 5.64852 5.68941 5.73010 5.74530 Alpha virt. eigenvalues -- 5.79385 5.80233 5.84511 5.86901 5.87364 Alpha virt. eigenvalues -- 5.88643 5.89388 5.91895 5.94275 5.95456 Alpha virt. eigenvalues -- 5.97082 5.99490 6.02452 6.05141 6.05455 Alpha virt. eigenvalues -- 6.09016 6.11844 6.16410 6.19579 6.20463 Alpha virt. eigenvalues -- 6.25036 6.33121 6.39497 6.42829 6.44844 Alpha virt. eigenvalues -- 6.46289 6.49563 6.54448 6.56024 6.59447 Alpha virt. eigenvalues -- 6.60052 6.63015 6.65071 6.65283 6.67089 Alpha virt. eigenvalues -- 6.69232 6.73170 6.74313 6.75867 6.76603 Alpha virt. eigenvalues -- 6.77573 6.86544 6.90212 6.94079 7.03009 Alpha virt. eigenvalues -- 7.06552 7.07423 7.12977 7.14968 7.18454 Alpha virt. eigenvalues -- 7.21089 7.25562 7.30290 7.35448 7.41960 Alpha virt. eigenvalues -- 7.52958 7.64375 7.74259 7.86932 7.94559 Alpha virt. eigenvalues -- 8.21977 8.29605 13.02799 14.50458 16.46719 Alpha virt. eigenvalues -- 17.10318 17.40656 17.52496 17.73504 18.22692 Alpha virt. eigenvalues -- 19.19005 Beta occ. eigenvalues -- -19.35919 -19.30240 -19.25645 -10.35857 -10.35152 Beta occ. eigenvalues -- -10.29662 -10.29426 -10.28540 -10.28481 -1.25854 Beta occ. eigenvalues -- -1.12810 -0.95247 -0.90868 -0.85718 -0.79924 Beta occ. eigenvalues -- -0.77353 -0.70646 -0.67011 -0.60007 -0.58761 Beta occ. eigenvalues -- -0.58463 -0.55722 -0.54245 -0.53072 -0.51623 Beta occ. eigenvalues -- -0.50600 -0.48545 -0.47040 -0.45751 -0.45409 Beta occ. eigenvalues -- -0.43631 -0.43320 -0.42399 -0.40560 -0.36630 Beta occ. eigenvalues -- -0.34687 Beta virt. eigenvalues -- -0.02982 0.02440 0.03302 0.03602 0.04220 Beta virt. eigenvalues -- 0.05177 0.05317 0.05562 0.05922 0.06380 Beta virt. eigenvalues -- 0.07462 0.08097 0.08294 0.08703 0.09982 Beta virt. eigenvalues -- 0.10646 0.11161 0.11363 0.11800 0.12183 Beta virt. eigenvalues -- 0.12514 0.12710 0.13420 0.13676 0.13841 Beta virt. eigenvalues -- 0.14024 0.14560 0.15077 0.15468 0.15861 Beta virt. eigenvalues -- 0.16400 0.16774 0.17655 0.18037 0.18771 Beta virt. eigenvalues -- 0.19330 0.20006 0.20180 0.20495 0.21369 Beta virt. eigenvalues -- 0.21860 0.22131 0.22722 0.22879 0.23482 Beta virt. eigenvalues -- 0.23782 0.24345 0.24861 0.25383 0.25562 Beta virt. eigenvalues -- 0.26022 0.26439 0.26676 0.27247 0.27836 Beta virt. eigenvalues -- 0.28365 0.28591 0.29237 0.30132 0.30723 Beta virt. eigenvalues -- 0.30792 0.31133 0.31458 0.31795 0.32619 Beta virt. eigenvalues -- 0.33278 0.33742 0.34476 0.34821 0.35378 Beta virt. eigenvalues -- 0.35416 0.35838 0.36344 0.36637 0.37178 Beta virt. eigenvalues -- 0.37478 0.37857 0.38215 0.38509 0.38880 Beta virt. eigenvalues -- 0.39097 0.39807 0.40069 0.40438 0.40937 Beta virt. eigenvalues -- 0.41993 0.42131 0.42257 0.42696 0.43087 Beta virt. eigenvalues -- 0.43531 0.44038 0.44371 0.45142 0.45278 Beta virt. eigenvalues -- 0.45739 0.45963 0.46319 0.46869 0.47530 Beta virt. eigenvalues -- 0.48078 0.48384 0.49142 0.49974 0.50127 Beta virt. eigenvalues -- 0.51155 0.51397 0.51876 0.52383 0.52769 Beta virt. eigenvalues -- 0.53029 0.53998 0.54249 0.54751 0.55025 Beta virt. eigenvalues -- 0.55997 0.56578 0.56850 0.58165 0.58249 Beta virt. eigenvalues -- 0.58718 0.59193 0.60194 0.60709 0.60955 Beta virt. eigenvalues -- 0.61517 0.62069 0.62319 0.62899 0.63548 Beta virt. eigenvalues -- 0.64704 0.64841 0.66242 0.67112 0.67503 Beta virt. eigenvalues -- 0.68040 0.68746 0.69796 0.70271 0.70980 Beta virt. eigenvalues -- 0.71550 0.72025 0.72451 0.73553 0.73868 Beta virt. eigenvalues -- 0.74768 0.75254 0.75888 0.76358 0.77224 Beta virt. eigenvalues -- 0.77439 0.77826 0.78933 0.79111 0.79516 Beta virt. eigenvalues -- 0.80474 0.80740 0.81548 0.81878 0.82459 Beta virt. eigenvalues -- 0.83390 0.84113 0.84299 0.84387 0.85538 Beta virt. eigenvalues -- 0.85920 0.86826 0.87301 0.87629 0.88093 Beta virt. eigenvalues -- 0.88924 0.89189 0.89532 0.90301 0.91199 Beta virt. eigenvalues -- 0.91667 0.92023 0.92378 0.92969 0.93278 Beta virt. eigenvalues -- 0.93937 0.94592 0.95774 0.96268 0.96547 Beta virt. eigenvalues -- 0.97454 0.97899 0.98662 0.99314 0.99641 Beta virt. eigenvalues -- 1.00118 1.01144 1.02082 1.02659 1.03196 Beta virt. eigenvalues -- 1.03533 1.04772 1.05156 1.05510 1.05940 Beta virt. eigenvalues -- 1.06796 1.07022 1.07462 1.07848 1.08888 Beta virt. eigenvalues -- 1.09242 1.10044 1.10195 1.11014 1.11691 Beta virt. eigenvalues -- 1.12377 1.12832 1.13289 1.14071 1.14455 Beta virt. eigenvalues -- 1.15213 1.16324 1.16947 1.17263 1.18791 Beta virt. eigenvalues -- 1.19313 1.19595 1.20414 1.21085 1.21651 Beta virt. eigenvalues -- 1.22072 1.22713 1.23809 1.24066 1.24755 Beta virt. eigenvalues -- 1.26242 1.26653 1.27716 1.28663 1.29721 Beta virt. eigenvalues -- 1.30487 1.30877 1.31869 1.32804 1.33310 Beta virt. eigenvalues -- 1.34159 1.35283 1.36280 1.36805 1.37767 Beta virt. eigenvalues -- 1.38174 1.38654 1.39898 1.40231 1.40719 Beta virt. eigenvalues -- 1.41042 1.42326 1.43787 1.44252 1.44587 Beta virt. eigenvalues -- 1.45381 1.45684 1.45870 1.47722 1.48635 Beta virt. eigenvalues -- 1.49038 1.49541 1.49700 1.50929 1.51812 Beta virt. eigenvalues -- 1.52634 1.53468 1.53980 1.54766 1.55027 Beta virt. eigenvalues -- 1.55767 1.56179 1.57648 1.58241 1.58522 Beta virt. eigenvalues -- 1.59130 1.59918 1.60171 1.60805 1.61443 Beta virt. eigenvalues -- 1.62553 1.63246 1.63851 1.64244 1.64400 Beta virt. eigenvalues -- 1.64890 1.65063 1.65906 1.66872 1.67187 Beta virt. eigenvalues -- 1.67973 1.68459 1.69182 1.70297 1.70506 Beta virt. eigenvalues -- 1.72125 1.72790 1.73018 1.73631 1.75164 Beta virt. eigenvalues -- 1.75499 1.75762 1.76204 1.77030 1.77674 Beta virt. eigenvalues -- 1.79402 1.79865 1.80182 1.81859 1.82397 Beta virt. eigenvalues -- 1.82593 1.84274 1.84389 1.86396 1.87070 Beta virt. eigenvalues -- 1.87237 1.87861 1.88536 1.89351 1.89882 Beta virt. eigenvalues -- 1.91076 1.91574 1.92767 1.93509 1.94779 Beta virt. eigenvalues -- 1.95194 1.96623 1.97576 1.98501 1.98984 Beta virt. eigenvalues -- 1.99873 2.01137 2.01913 2.02488 2.03662 Beta virt. eigenvalues -- 2.04771 2.05015 2.06555 2.07120 2.08477 Beta virt. eigenvalues -- 2.08937 2.10190 2.10927 2.11207 2.12047 Beta virt. eigenvalues -- 2.12681 2.13663 2.14731 2.16363 2.17378 Beta virt. eigenvalues -- 2.17905 2.18221 2.18898 2.20452 2.20805 Beta virt. eigenvalues -- 2.22289 2.23056 2.24108 2.25166 2.26232 Beta virt. eigenvalues -- 2.26594 2.27431 2.30598 2.30736 2.31085 Beta virt. eigenvalues -- 2.31983 2.33687 2.34162 2.36542 2.37275 Beta virt. eigenvalues -- 2.38483 2.39546 2.40605 2.41279 2.42817 Beta virt. eigenvalues -- 2.43945 2.44415 2.48631 2.49996 2.50121 Beta virt. eigenvalues -- 2.51881 2.52292 2.55212 2.55618 2.57045 Beta virt. eigenvalues -- 2.57981 2.62163 2.63043 2.65513 2.67164 Beta virt. eigenvalues -- 2.68253 2.71443 2.73082 2.74517 2.75239 Beta virt. eigenvalues -- 2.77002 2.77896 2.80414 2.82842 2.86352 Beta virt. eigenvalues -- 2.88409 2.90824 2.91853 2.93846 2.95288 Beta virt. eigenvalues -- 2.96814 2.97174 3.00132 3.01906 3.02766 Beta virt. eigenvalues -- 3.04009 3.06578 3.09740 3.11592 3.14646 Beta virt. eigenvalues -- 3.17448 3.20962 3.23216 3.24648 3.26431 Beta virt. eigenvalues -- 3.27382 3.29594 3.31318 3.32385 3.32912 Beta virt. eigenvalues -- 3.33605 3.34988 3.36012 3.37788 3.38452 Beta virt. eigenvalues -- 3.39900 3.41323 3.42897 3.43333 3.46856 Beta virt. eigenvalues -- 3.47608 3.49307 3.50128 3.51258 3.51825 Beta virt. eigenvalues -- 3.52236 3.53183 3.54024 3.54905 3.56020 Beta virt. eigenvalues -- 3.56506 3.57237 3.59279 3.60709 3.61531 Beta virt. eigenvalues -- 3.61992 3.63950 3.64444 3.65643 3.66232 Beta virt. eigenvalues -- 3.67103 3.68339 3.70298 3.70903 3.71549 Beta virt. eigenvalues -- 3.73149 3.73959 3.74600 3.75374 3.76674 Beta virt. eigenvalues -- 3.77380 3.79870 3.80185 3.80610 3.81165 Beta virt. eigenvalues -- 3.82845 3.83912 3.85956 3.87097 3.87767 Beta virt. eigenvalues -- 3.89298 3.90866 3.91763 3.93089 3.93780 Beta virt. eigenvalues -- 3.94195 3.96130 3.96175 3.98500 3.99390 Beta virt. eigenvalues -- 4.00638 4.02126 4.03931 4.04620 4.05337 Beta virt. eigenvalues -- 4.06967 4.07810 4.09026 4.09981 4.10951 Beta virt. eigenvalues -- 4.11608 4.12758 4.14080 4.15602 4.17193 Beta virt. eigenvalues -- 4.18662 4.19133 4.21006 4.22901 4.24274 Beta virt. eigenvalues -- 4.24933 4.27049 4.28075 4.29449 4.29914 Beta virt. eigenvalues -- 4.30773 4.34405 4.35371 4.35747 4.38541 Beta virt. eigenvalues -- 4.39899 4.40275 4.41670 4.43496 4.44471 Beta virt. eigenvalues -- 4.45117 4.47874 4.48865 4.50183 4.51113 Beta virt. eigenvalues -- 4.53269 4.54175 4.54525 4.55043 4.55982 Beta virt. eigenvalues -- 4.57105 4.58702 4.60009 4.62006 4.63144 Beta virt. eigenvalues -- 4.64511 4.65768 4.66476 4.68353 4.68840 Beta virt. eigenvalues -- 4.70561 4.72741 4.73262 4.74542 4.74980 Beta virt. eigenvalues -- 4.77864 4.78619 4.79789 4.83779 4.85274 Beta virt. eigenvalues -- 4.85886 4.88036 4.89235 4.89423 4.92062 Beta virt. eigenvalues -- 4.93430 4.94481 4.95987 4.97892 4.99933 Beta virt. eigenvalues -- 5.01926 5.03794 5.04158 5.05704 5.06875 Beta virt. eigenvalues -- 5.07999 5.10131 5.10899 5.11656 5.12189 Beta virt. eigenvalues -- 5.14786 5.16527 5.17202 5.18052 5.20190 Beta virt. eigenvalues -- 5.21272 5.22389 5.24776 5.25018 5.25788 Beta virt. eigenvalues -- 5.26343 5.28374 5.30119 5.33230 5.34267 Beta virt. eigenvalues -- 5.35489 5.37564 5.38279 5.39067 5.44518 Beta virt. eigenvalues -- 5.46068 5.46973 5.48067 5.49631 5.50358 Beta virt. eigenvalues -- 5.52099 5.53940 5.56177 5.57071 5.59543 Beta virt. eigenvalues -- 5.61848 5.63960 5.64900 5.69136 5.73177 Beta virt. eigenvalues -- 5.74582 5.79481 5.80266 5.85046 5.86949 Beta virt. eigenvalues -- 5.88410 5.89642 5.89783 5.92462 5.94421 Beta virt. eigenvalues -- 5.95541 5.97278 5.99659 6.02463 6.05412 Beta virt. eigenvalues -- 6.05960 6.09278 6.12262 6.17910 6.22473 Beta virt. eigenvalues -- 6.23496 6.28345 6.33624 6.39769 6.45068 Beta virt. eigenvalues -- 6.46420 6.47370 6.50298 6.54475 6.58086 Beta virt. eigenvalues -- 6.59663 6.61019 6.63670 6.65513 6.65568 Beta virt. eigenvalues -- 6.68617 6.69276 6.73586 6.76519 6.77331 Beta virt. eigenvalues -- 6.80591 6.81567 6.88050 6.93963 6.96976 Beta virt. eigenvalues -- 7.03046 7.07343 7.10893 7.14675 7.15207 Beta virt. eigenvalues -- 7.19566 7.23967 7.25625 7.31703 7.35508 Beta virt. eigenvalues -- 7.45011 7.52968 7.64393 7.75253 7.88208 Beta virt. eigenvalues -- 7.94562 8.22978 8.29610 13.05788 14.51869 Beta virt. eigenvalues -- 16.46721 17.10319 17.40666 17.52495 17.73512 Beta virt. eigenvalues -- 18.22701 19.19007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.400918 0.470631 0.007739 -0.012319 -0.036578 -0.027623 2 C 0.470631 6.771817 0.429683 0.411468 -0.351087 0.044587 3 H 0.007739 0.429683 0.358486 0.005256 -0.015254 -0.025746 4 H -0.012319 0.411468 0.005256 0.371743 -0.057526 0.023555 5 C -0.036578 -0.351087 -0.015254 -0.057526 6.245926 -0.829743 6 C -0.027623 0.044587 -0.025746 0.023555 -0.829743 6.631458 7 H -0.011456 0.033409 0.002163 0.002028 -0.263843 0.523441 8 H -0.030505 -0.141891 -0.013266 -0.003947 -0.021526 0.396518 9 C 0.000275 -0.020142 0.004104 -0.001103 0.131891 -0.048048 10 H 0.002450 0.008019 0.000552 -0.000470 -0.003147 0.013989 11 H 0.000620 -0.008332 0.000355 -0.001002 0.043084 -0.078834 12 C -0.000825 -0.017482 -0.000794 0.000541 -0.040918 -0.001227 13 H 0.000080 0.000629 0.000082 0.000081 0.004936 -0.003207 14 H -0.000085 -0.002400 -0.000032 -0.000100 0.015179 -0.022058 15 C -0.010544 -0.070934 -0.015184 -0.018063 -0.154049 -0.053471 16 H -0.003038 -0.040633 -0.009546 0.002600 0.001458 0.020246 17 H -0.000609 -0.007702 0.002504 -0.001991 -0.036781 -0.081808 18 H -0.001353 -0.011975 -0.002863 -0.008435 -0.089000 0.025773 19 O 0.015366 0.067905 0.000451 0.002013 -0.652770 0.156857 20 H 0.006656 -0.021176 -0.003509 0.001088 0.067199 -0.048112 21 O 0.000042 0.000895 0.000004 0.000054 -0.008887 0.001858 22 O -0.000029 0.000348 0.000039 0.000032 0.006812 -0.014904 7 8 9 10 11 12 1 H -0.011456 -0.030505 0.000275 0.002450 0.000620 -0.000825 2 C 0.033409 -0.141891 -0.020142 0.008019 -0.008332 -0.017482 3 H 0.002163 -0.013266 0.004104 0.000552 0.000355 -0.000794 4 H 0.002028 -0.003947 -0.001103 -0.000470 -0.001002 0.000541 5 C -0.263843 -0.021526 0.131891 -0.003147 0.043084 -0.040918 6 C 0.523441 0.396518 -0.048048 0.013989 -0.078834 -0.001227 7 H 0.561912 -0.042098 -0.029979 0.000370 -0.054416 -0.017999 8 H -0.042098 0.646875 -0.162112 -0.006840 0.038072 -0.029275 9 C -0.029979 -0.162112 5.959592 0.338462 0.270979 -0.175359 10 H 0.000370 -0.006840 0.338462 0.515934 -0.006808 -0.079504 11 H -0.054416 0.038072 0.270979 -0.006808 0.693152 -0.029995 12 C -0.017999 -0.029275 -0.175359 -0.079504 -0.029995 6.090873 13 H -0.002244 -0.007461 -0.002657 -0.032819 0.005173 0.374786 14 H -0.021478 0.004747 -0.000408 0.018626 0.000806 0.319089 15 C -0.020313 0.037991 -0.025609 -0.014351 -0.011158 0.006617 16 H -0.001081 0.008860 -0.006154 -0.001760 0.000896 0.004399 17 H -0.009402 -0.003362 0.025318 -0.011677 -0.029030 0.005577 18 H 0.004824 0.002785 -0.001226 0.000586 0.004050 -0.002227 19 O 0.033842 -0.003962 -0.005620 -0.013671 0.007591 0.004267 20 H -0.001890 -0.000570 0.010000 -0.000656 -0.000711 0.001047 21 O 0.004689 -0.000255 0.066528 -0.009976 -0.025495 -0.058764 22 O -0.001211 -0.000086 0.013194 -0.013737 -0.025516 -0.042276 13 14 15 16 17 18 1 H 0.000080 -0.000085 -0.010544 -0.003038 -0.000609 -0.001353 2 C 0.000629 -0.002400 -0.070934 -0.040633 -0.007702 -0.011975 3 H 0.000082 -0.000032 -0.015184 -0.009546 0.002504 -0.002863 4 H 0.000081 -0.000100 -0.018063 0.002600 -0.001991 -0.008435 5 C 0.004936 0.015179 -0.154049 0.001458 -0.036781 -0.089000 6 C -0.003207 -0.022058 -0.053471 0.020246 -0.081808 0.025773 7 H -0.002244 -0.021478 -0.020313 -0.001081 -0.009402 0.004824 8 H -0.007461 0.004747 0.037991 0.008860 -0.003362 0.002785 9 C -0.002657 -0.000408 -0.025609 -0.006154 0.025318 -0.001226 10 H -0.032819 0.018626 -0.014351 -0.001760 -0.011677 0.000586 11 H 0.005173 0.000806 -0.011158 0.000896 -0.029030 0.004050 12 C 0.374786 0.319089 0.006617 0.004399 0.005577 -0.002227 13 H 0.452009 -0.051135 0.000537 -0.000059 -0.000284 0.000080 14 H -0.051135 0.438117 0.000996 0.000299 -0.000415 -0.000038 15 C 0.000537 0.000996 6.410439 0.374779 0.402111 0.443718 16 H -0.000059 0.000299 0.374779 0.364833 -0.010138 -0.002499 17 H -0.000284 -0.000415 0.402111 -0.010138 0.481477 -0.039071 18 H 0.000080 -0.000038 0.443718 -0.002499 -0.039071 0.414687 19 O -0.000123 -0.000465 0.052681 -0.001378 0.031358 0.000095 20 H 0.000081 -0.000084 0.011724 0.000243 0.011939 -0.006173 21 O -0.075013 0.058781 0.000460 0.000041 0.000918 -0.000147 22 O 0.026675 -0.002484 -0.000073 0.000008 0.000474 0.000015 19 20 21 22 1 H 0.015366 0.006656 0.000042 -0.000029 2 C 0.067905 -0.021176 0.000895 0.000348 3 H 0.000451 -0.003509 0.000004 0.000039 4 H 0.002013 0.001088 0.000054 0.000032 5 C -0.652770 0.067199 -0.008887 0.006812 6 C 0.156857 -0.048112 0.001858 -0.014904 7 H 0.033842 -0.001890 0.004689 -0.001211 8 H -0.003962 -0.000570 -0.000255 -0.000086 9 C -0.005620 0.010000 0.066528 0.013194 10 H -0.013671 -0.000656 -0.009976 -0.013737 11 H 0.007591 -0.000711 -0.025495 -0.025516 12 C 0.004267 0.001047 -0.058764 -0.042276 13 H -0.000123 0.000081 -0.075013 0.026675 14 H -0.000465 -0.000084 0.058781 -0.002484 15 C 0.052681 0.011724 0.000460 -0.000073 16 H -0.001378 0.000243 0.000041 0.000008 17 H 0.031358 0.011939 0.000918 0.000474 18 H 0.000095 -0.006173 -0.000147 0.000015 19 O 8.915871 0.169027 -0.000392 -0.000994 20 H 0.169027 0.693295 0.000095 0.000075 21 O -0.000392 0.000095 8.498604 -0.230324 22 O -0.000994 0.000075 -0.230324 8.612859 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000351 -0.001609 -0.000157 0.000319 0.001222 -0.001107 2 C -0.001609 0.010332 0.001230 -0.000602 -0.012443 0.006489 3 H -0.000157 0.001230 0.000221 0.000001 -0.001355 0.000714 4 H 0.000319 -0.000602 0.000001 0.000330 0.000582 0.000035 5 C 0.001222 -0.012443 -0.001355 0.000582 0.008646 -0.022734 6 C -0.001107 0.006489 0.000714 0.000035 -0.022734 0.055496 7 H -0.000418 0.014078 0.001202 -0.000385 -0.005180 0.018165 8 H 0.000629 -0.014648 -0.001083 0.000245 0.018157 -0.030232 9 C 0.000480 0.002442 -0.000376 -0.000196 0.010927 0.005516 10 H -0.000037 -0.001779 -0.000047 -0.000017 0.000404 -0.004061 11 H -0.000224 -0.005006 -0.000304 -0.000119 -0.005038 -0.028422 12 C 0.000122 -0.001036 0.000021 -0.000079 0.005869 -0.002314 13 H 0.000072 0.000728 0.000018 0.000022 -0.000541 0.000323 14 H -0.000071 -0.000454 -0.000044 -0.000011 -0.001048 -0.003500 15 C 0.000117 0.000944 0.000011 -0.000108 -0.000769 0.003923 16 H 0.000059 -0.001894 -0.000225 0.000061 0.002561 -0.001085 17 H 0.000066 0.002696 0.000123 0.000044 0.001653 0.004142 18 H -0.000106 0.001116 0.000136 -0.000355 -0.003806 -0.000842 19 O 0.000046 0.000431 -0.000010 -0.000014 0.000809 0.001350 20 H 0.000137 -0.001013 -0.000081 0.000163 0.001506 -0.000287 21 O 0.000000 -0.000228 0.000007 -0.000020 -0.000132 -0.001853 22 O 0.000026 0.000265 0.000006 0.000012 0.000981 0.000286 7 8 9 10 11 12 1 H -0.000418 0.000629 0.000480 -0.000037 -0.000224 0.000122 2 C 0.014078 -0.014648 0.002442 -0.001779 -0.005006 -0.001036 3 H 0.001202 -0.001083 -0.000376 -0.000047 -0.000304 0.000021 4 H -0.000385 0.000245 -0.000196 -0.000017 -0.000119 -0.000079 5 C -0.005180 0.018157 0.010927 0.000404 -0.005038 0.005869 6 C 0.018165 -0.030232 0.005516 -0.004061 -0.028422 -0.002314 7 H 0.054900 -0.037137 -0.009597 -0.001952 -0.020194 -0.009636 8 H -0.037137 0.052262 -0.017448 0.004980 0.014890 0.012334 9 C -0.009597 -0.017448 0.106380 -0.009135 -0.071966 0.011346 10 H -0.001952 0.004980 -0.009135 0.008463 -0.001360 0.003828 11 H -0.020194 0.014890 -0.071966 -0.001360 0.096511 0.018775 12 C -0.009636 0.012334 0.011346 0.003828 0.018775 -0.076665 13 H 0.004112 -0.005470 0.005171 0.000314 -0.009882 0.007408 14 H -0.003453 0.002272 -0.009935 -0.000262 0.004715 0.020352 15 C -0.000991 0.000214 -0.002382 -0.001049 -0.000303 -0.000475 16 H -0.004620 0.001725 0.002240 0.000389 0.002558 0.000306 17 H -0.000125 -0.000785 -0.002199 -0.000508 -0.002457 -0.001294 18 H 0.001887 -0.000860 -0.000528 -0.000354 -0.000626 0.000007 19 O -0.000596 0.000439 -0.002047 0.000423 0.000538 0.000015 20 H -0.000887 0.001284 -0.000888 0.000299 0.000522 -0.000020 21 O -0.000792 0.000045 -0.015824 -0.004435 0.032343 -0.017651 22 O 0.000369 -0.000163 0.005394 0.008856 -0.016439 0.014937 13 14 15 16 17 18 1 H 0.000072 -0.000071 0.000117 0.000059 0.000066 -0.000106 2 C 0.000728 -0.000454 0.000944 -0.001894 0.002696 0.001116 3 H 0.000018 -0.000044 0.000011 -0.000225 0.000123 0.000136 4 H 0.000022 -0.000011 -0.000108 0.000061 0.000044 -0.000355 5 C -0.000541 -0.001048 -0.000769 0.002561 0.001653 -0.003806 6 C 0.000323 -0.003500 0.003923 -0.001085 0.004142 -0.000842 7 H 0.004112 -0.003453 -0.000991 -0.004620 -0.000125 0.001887 8 H -0.005470 0.002272 0.000214 0.001725 -0.000785 -0.000860 9 C 0.005171 -0.009935 -0.002382 0.002240 -0.002199 -0.000528 10 H 0.000314 -0.000262 -0.001049 0.000389 -0.000508 -0.000354 11 H -0.009882 0.004715 -0.000303 0.002558 -0.002457 -0.000626 12 C 0.007408 0.020352 -0.000475 0.000306 -0.001294 0.000007 13 H -0.000704 -0.001055 -0.000099 -0.000086 0.000110 0.000009 14 H -0.001055 -0.000287 0.000137 0.000083 0.000057 0.000002 15 C -0.000099 0.000137 0.003078 -0.001950 -0.001050 0.001436 16 H -0.000086 0.000083 -0.001950 0.004465 -0.001586 -0.003251 17 H 0.000110 0.000057 -0.001050 -0.001586 0.001870 0.000894 18 H 0.000009 0.000002 0.001436 -0.003251 0.000894 0.005823 19 O -0.000076 0.000035 -0.000376 0.000086 -0.000982 0.000019 20 H -0.000037 0.000015 -0.000506 0.000271 -0.000331 -0.000632 21 O 0.004981 -0.005449 0.000241 0.000068 -0.000413 0.000035 22 O -0.009749 0.002396 -0.000183 -0.000056 0.000186 -0.000003 19 20 21 22 1 H 0.000046 0.000137 0.000000 0.000026 2 C 0.000431 -0.001013 -0.000228 0.000265 3 H -0.000010 -0.000081 0.000007 0.000006 4 H -0.000014 0.000163 -0.000020 0.000012 5 C 0.000809 0.001506 -0.000132 0.000981 6 C 0.001350 -0.000287 -0.001853 0.000286 7 H -0.000596 -0.000887 -0.000792 0.000369 8 H 0.000439 0.001284 0.000045 -0.000163 9 C -0.002047 -0.000888 -0.015824 0.005394 10 H 0.000423 0.000299 -0.004435 0.008856 11 H 0.000538 0.000522 0.032343 -0.016439 12 C 0.000015 -0.000020 -0.017651 0.014937 13 H -0.000076 -0.000037 0.004981 -0.009749 14 H 0.000035 0.000015 -0.005449 0.002396 15 C -0.000376 -0.000506 0.000241 -0.000183 16 H 0.000086 0.000271 0.000068 -0.000056 17 H -0.000982 -0.000331 -0.000413 0.000186 18 H 0.000019 -0.000632 0.000035 -0.000003 19 O -0.000327 0.000082 0.000003 0.000031 20 H 0.000082 0.000508 0.000009 -0.000072 21 O 0.000003 0.000009 0.438499 -0.146841 22 O 0.000031 -0.000072 -0.146841 0.851544 Mulliken charges and spin densities: 1 2 1 H 0.230185 -0.000082 2 C -1.545638 0.000038 3 H 0.274776 0.000007 4 H 0.284495 -0.000091 5 C 2.044626 0.000273 6 C -0.603501 0.000004 7 H 0.310728 -0.001249 8 H 0.331306 0.001649 9 C -0.341926 0.007376 10 H 0.296428 0.002959 11 H 0.206520 0.008512 12 C -0.310552 -0.013848 13 H 0.309854 -0.004433 14 H 0.244543 0.004495 15 C -1.348304 -0.000138 16 H 0.297625 0.000120 17 H 0.270592 0.000110 18 H 0.268394 0.000001 19 O -0.777948 -0.000120 20 H 0.110412 0.000040 21 O -0.223719 0.282594 22 O -0.328895 0.711782 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.756182 -0.000128 5 C 2.044626 0.000273 6 C 0.038533 0.000404 9 C 0.161021 0.018847 12 C 0.243845 -0.013785 15 C -0.511693 0.000093 19 O -0.667536 -0.000079 21 O -0.223719 0.282594 22 O -0.328895 0.711782 Electronic spatial extent (au): = 1884.6704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9331 Y= 1.8482 Z= 1.0067 Tot= 4.4608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1742 YY= -54.2167 ZZ= -57.1218 XY= 6.6455 XZ= -0.4318 YZ= -0.8669 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0033 YY= 3.9542 ZZ= 1.0491 XY= 6.6455 XZ= -0.4318 YZ= -0.8669 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.8839 YYY= -7.8821 ZZZ= -2.1107 XYY= 0.5946 XXY= 2.3712 XXZ= -4.2990 XZZ= 6.9761 YZZ= 0.8911 YYZ= -0.8072 XYZ= -3.5876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2002.4986 YYYY= -268.2363 ZZZZ= -251.3022 XXXY= 89.6450 XXXZ= 13.5577 YYYX= 20.1740 YYYZ= 15.1137 ZZZX= 3.9652 ZZZY= 3.4887 XXYY= -335.2146 XXZZ= -352.6263 YYZZ= -83.3563 XXYZ= 5.9928 YYXZ= 8.0640 ZZXY= 0.9139 N-N= 4.766878341755D+02 E-N=-2.033348889376D+03 KE= 4.590204974955D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00147 0.00052 0.00049 2 C(13) 0.00004 0.04411 0.01574 0.01471 3 H(1) 0.00000 -0.00674 -0.00241 -0.00225 4 H(1) 0.00002 0.11123 0.03969 0.03710 5 C(13) 0.00043 0.48610 0.17345 0.16215 6 C(13) -0.00075 -0.84172 -0.30035 -0.28077 7 H(1) 0.00008 0.34221 0.12211 0.11415 8 H(1) 0.00000 -0.01236 -0.00441 -0.00412 9 C(13) 0.00639 7.18157 2.56256 2.39551 10 H(1) -0.00007 -0.30967 -0.11050 -0.10329 11 H(1) -0.00016 -0.72505 -0.25872 -0.24185 12 C(13) -0.01058 -11.88897 -4.24228 -3.96573 13 H(1) 0.00251 11.23575 4.00920 3.74784 14 H(1) 0.00049 2.20229 0.78583 0.73460 15 C(13) 0.00000 -0.00055 -0.00020 -0.00018 16 H(1) 0.00000 0.00640 0.00228 0.00214 17 H(1) 0.00000 -0.00620 -0.00221 -0.00207 18 H(1) 0.00000 -0.01331 -0.00475 -0.00444 19 O(17) 0.00001 -0.00510 -0.00182 -0.00170 20 H(1) 0.00000 -0.01900 -0.00678 -0.00634 21 O(17) 0.04070 -24.67220 -8.80365 -8.22976 22 O(17) 0.03810 -23.09648 -8.24140 -7.70416 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000830 -0.000409 -0.000421 2 Atom 0.001104 -0.000505 -0.000598 3 Atom 0.000764 -0.000308 -0.000456 4 Atom 0.000722 -0.000345 -0.000376 5 Atom 0.002602 -0.001186 -0.001416 6 Atom 0.003672 -0.001692 -0.001979 7 Atom 0.001986 -0.000447 -0.001538 8 Atom 0.002400 -0.001048 -0.001351 9 Atom 0.019021 -0.003066 -0.015955 10 Atom 0.011948 -0.005382 -0.006566 11 Atom 0.006261 -0.005107 -0.001153 12 Atom 0.009951 0.000150 -0.010101 13 Atom 0.001257 0.002547 -0.003805 14 Atom 0.000267 0.006891 -0.007158 15 Atom 0.001442 -0.000794 -0.000647 16 Atom 0.001053 -0.000670 -0.000382 17 Atom 0.001650 -0.000972 -0.000678 18 Atom 0.000895 -0.000477 -0.000418 19 Atom 0.001955 -0.001008 -0.000947 20 Atom 0.001192 -0.000560 -0.000632 21 Atom -0.002654 0.292353 -0.289699 22 Atom -0.011275 0.546894 -0.535619 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000364 0.000311 -0.000096 2 Atom -0.000415 0.000138 -0.000035 3 Atom -0.000407 -0.000051 0.000030 4 Atom -0.000095 0.000055 -0.000005 5 Atom 0.000274 0.000050 0.000038 6 Atom -0.002086 0.000759 -0.000241 7 Atom -0.001882 -0.000477 0.000257 8 Atom -0.001697 0.001176 -0.000572 9 Atom 0.014291 0.002076 0.003018 10 Atom 0.001681 0.000875 0.001846 11 Atom 0.000361 -0.006029 -0.000859 12 Atom -0.011270 0.003652 0.000561 13 Atom -0.011630 0.008022 -0.006778 14 Atom -0.010991 -0.002574 0.002066 15 Atom 0.000087 -0.000639 -0.000014 16 Atom -0.000183 -0.000715 0.000083 17 Atom 0.000554 -0.001087 -0.000223 18 Atom 0.000162 -0.000342 -0.000041 19 Atom 0.000350 0.000639 -0.000009 20 Atom 0.000388 0.000271 0.000077 21 Atom 0.897766 -0.627423 -0.797248 22 Atom 1.775125 -1.208361 -1.442795 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.274 -0.098 -0.091 0.1268 0.8720 0.4727 1 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 -0.3157 -0.4163 0.8526 Bcc 0.0010 0.535 0.191 0.179 0.9403 -0.2574 0.2225 Baa -0.0006 -0.082 -0.029 -0.027 0.0223 0.3967 0.9177 2 C(13) Bbb -0.0006 -0.081 -0.029 -0.027 0.2467 0.8874 -0.3895 Bcc 0.0012 0.163 0.058 0.054 0.9688 -0.2351 0.0781 Baa -0.0005 -0.248 -0.089 -0.083 -0.1247 -0.4856 0.8652 3 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 0.2967 0.8139 0.4995 Bcc 0.0009 0.482 0.172 0.161 0.9468 -0.3190 -0.0426 Baa -0.0004 -0.202 -0.072 -0.067 -0.0479 0.0261 0.9985 4 H(1) Bbb -0.0004 -0.189 -0.067 -0.063 0.0893 0.9958 -0.0218 Bcc 0.0007 0.391 0.140 0.130 0.9949 -0.0881 0.0500 Baa -0.0014 -0.191 -0.068 -0.064 -0.0015 -0.1570 0.9876 5 C(13) Bbb -0.0012 -0.161 -0.057 -0.054 -0.0729 0.9850 0.1565 Bcc 0.0026 0.352 0.126 0.117 0.9973 0.0718 0.0129 Baa -0.0024 -0.323 -0.115 -0.108 0.3301 0.9424 -0.0547 6 C(13) Bbb -0.0021 -0.279 -0.099 -0.093 -0.0975 0.0917 0.9910 Bcc 0.0045 0.602 0.215 0.201 0.9389 -0.3218 0.1222 Baa -0.0016 -0.855 -0.305 -0.285 0.1116 -0.0387 0.9930 7 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 0.4759 0.8793 -0.0192 Bcc 0.0031 1.640 0.585 0.547 0.8724 -0.4747 -0.1166 Baa -0.0018 -0.964 -0.344 -0.322 0.1488 0.7853 0.6010 8 H(1) Bbb -0.0016 -0.876 -0.313 -0.292 -0.4281 -0.4967 0.7550 Bcc 0.0034 1.840 0.657 0.614 0.8914 -0.3696 0.2623 Baa -0.0167 -2.238 -0.799 -0.747 0.0508 -0.2666 0.9625 9 C(13) Bbb -0.0096 -1.288 -0.460 -0.430 -0.4464 0.8560 0.2607 Bcc 0.0263 3.527 1.258 1.176 0.8934 0.4428 0.0756 Baa -0.0079 -4.224 -1.507 -1.409 0.0149 -0.5950 0.8036 10 H(1) Bbb -0.0043 -2.268 -0.809 -0.757 -0.1148 0.7973 0.5925 Bcc 0.0122 6.493 2.317 2.166 0.9933 0.1011 0.0564 Baa -0.0055 -2.926 -1.044 -0.976 0.2133 0.8582 0.4669 11 H(1) Bbb -0.0042 -2.232 -0.796 -0.744 0.4430 -0.5109 0.7367 Bcc 0.0097 5.158 1.841 1.721 0.8708 0.0497 -0.4891 Baa -0.0117 -1.573 -0.561 -0.525 -0.3328 -0.3571 0.8728 12 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 0.4334 0.7641 0.4779 Bcc 0.0176 2.364 0.843 0.788 0.8375 -0.5373 0.0995 Baa -0.0104 -5.554 -1.982 -1.853 0.7621 0.4315 -0.4828 13 H(1) Bbb -0.0080 -4.292 -1.532 -1.432 0.1281 0.6305 0.7656 Bcc 0.0185 9.847 3.514 3.284 -0.6347 0.6452 -0.4252 Baa -0.0086 -4.584 -1.636 -1.529 0.6664 0.3882 0.6365 14 H(1) Bbb -0.0069 -3.690 -1.317 -1.231 -0.4498 -0.4716 0.7585 Bcc 0.0155 8.274 2.953 2.760 -0.5946 0.7918 0.1397 Baa -0.0008 -0.111 -0.040 -0.037 0.2696 -0.2892 0.9185 15 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.0451 0.9566 0.2879 Bcc 0.0016 0.218 0.078 0.073 0.9619 0.0362 -0.2709 Baa -0.0007 -0.370 -0.132 -0.123 -0.0680 0.9139 -0.4002 16 H(1) Bbb -0.0007 -0.360 -0.128 -0.120 0.3869 0.3939 0.8338 Bcc 0.0014 0.730 0.260 0.243 0.9196 -0.0981 -0.3804 Baa -0.0011 -0.591 -0.211 -0.197 0.3349 0.1567 0.9291 17 H(1) Bbb -0.0011 -0.578 -0.206 -0.193 -0.2290 0.9700 -0.0811 Bcc 0.0022 1.169 0.417 0.390 0.9140 0.1856 -0.3608 Baa -0.0005 -0.268 -0.096 -0.089 0.2064 0.2286 0.9514 18 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 -0.1613 0.9670 -0.1974 Bcc 0.0010 0.532 0.190 0.178 0.9651 0.1127 -0.2365 Baa -0.0011 0.083 0.030 0.028 -0.2248 0.6217 0.7503 19 O(17) Bbb -0.0010 0.071 0.025 0.024 0.0445 0.7758 -0.6295 Bcc 0.0021 -0.154 -0.055 -0.051 0.9734 0.1081 0.2020 Baa -0.0007 -0.364 -0.130 -0.121 -0.0334 -0.4584 0.8881 20 H(1) Bbb -0.0006 -0.338 -0.120 -0.113 -0.2485 0.8645 0.4368 Bcc 0.0013 0.702 0.250 0.234 0.9680 0.2061 0.1428 Baa -0.8474 61.316 21.879 20.453 -0.0034 0.5750 0.8182 21 O(17) Bbb -0.7516 54.388 19.407 18.142 0.8254 -0.4602 0.3268 Bcc 1.5990 -115.704 -41.286 -38.595 0.5645 0.6765 -0.4731 Baa -1.5433 111.671 39.847 37.250 -0.3927 0.7245 0.5665 22 O(17) Bbb -1.5086 109.163 38.952 36.413 0.7186 -0.1428 0.6807 Bcc 3.0519 -220.834 -78.799 -73.662 0.5740 0.6743 -0.4645 --------------------------------------------------------------------------------- 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 -0.000047376 0.001188990 0.002904262 2 6 -0.001254285 0.000828178 0.000637646 3 1 -0.000904708 0.002572421 -0.001609325 4 1 -0.003009440 -0.001103471 0.000164668 5 6 -0.000970425 0.003573539 -0.002794775 6 6 0.000439604 0.001174139 0.000433449 7 1 -0.000317109 0.002584546 -0.001598407 8 1 0.000139283 0.001158911 0.002795920 9 6 0.000549320 -0.001225484 -0.000373122 10 1 0.000221398 -0.002605510 0.001546011 11 1 0.000250155 -0.001026873 -0.003024631 12 6 -0.004014531 0.004132985 0.001745338 13 1 0.000878260 0.000676061 0.002747852 14 1 0.000659877 0.002680207 -0.001734643 15 6 -0.000274314 -0.000869193 -0.001283185 16 1 -0.000387801 0.001844729 -0.002636445 17 1 0.001728428 -0.001983830 -0.001284358 18 1 -0.002652521 -0.001664454 -0.000749359 19 8 0.007486342 -0.001587561 0.005281393 20 1 -0.006743831 -0.005612357 0.000649915 21 8 0.001132509 0.010044392 -0.014660374 22 8 0.007091166 -0.014780366 0.012842170 ------------------------------------------------------------------- Cartesian Forces: Max 0.014780366 RMS 0.004079278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020770850 RMS 0.003119780 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 0.00280 0.00280 0.00292 0.00460 Eigenvalues --- 0.00866 0.01135 0.03229 0.03739 0.04264 Eigenvalues --- 0.04714 0.04895 0.04955 0.05378 0.05413 Eigenvalues --- 0.05464 0.05551 0.05554 0.05847 0.06562 Eigenvalues --- 0.08036 0.08704 0.11727 0.11968 0.12477 Eigenvalues --- 0.13800 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16582 Eigenvalues --- 0.21914 0.21978 0.22056 0.25000 0.28332 Eigenvalues --- 0.28808 0.28812 0.28893 0.30066 0.33907 Eigenvalues --- 0.33943 0.34040 0.34045 0.34137 0.34155 Eigenvalues --- 0.34173 0.34252 0.34320 0.34378 0.34409 Eigenvalues --- 0.34471 0.36658 0.39302 0.54055 0.60883 RFO step: Lambda=-2.68447832D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03150196 RMS(Int)= 0.00015331 Iteration 2 RMS(Cart)= 0.00020486 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06793 -0.00310 0.00000 -0.00895 -0.00895 2.05898 R2 2.07039 -0.00311 0.00000 -0.00902 -0.00902 2.06137 R3 2.07254 -0.00314 0.00000 -0.00915 -0.00915 2.06339 R4 2.90406 -0.00660 0.00000 -0.02271 -0.02271 2.88135 R5 2.91417 -0.00748 0.00000 -0.02617 -0.02617 2.88801 R6 2.90397 -0.00669 0.00000 -0.02301 -0.02301 2.88096 R7 2.72513 -0.00935 0.00000 -0.02362 -0.02362 2.70151 R8 2.07487 -0.00305 0.00000 -0.00891 -0.00891 2.06595 R9 2.07427 -0.00302 0.00000 -0.00884 -0.00884 2.06543 R10 2.90226 -0.00690 0.00000 -0.02366 -0.02366 2.87860 R11 2.06698 -0.00304 0.00000 -0.00876 -0.00876 2.05822 R12 2.07100 -0.00319 0.00000 -0.00926 -0.00926 2.06174 R13 2.87831 -0.00637 0.00000 -0.02100 -0.02100 2.85732 R14 2.06645 -0.00291 0.00000 -0.00839 -0.00839 2.05806 R15 2.06908 -0.00320 0.00000 -0.00927 -0.00927 2.05981 R16 2.76365 -0.00960 0.00000 -0.02600 -0.02600 2.73765 R17 2.07070 -0.00316 0.00000 -0.00918 -0.00918 2.06152 R18 2.06543 -0.00286 0.00000 -0.00822 -0.00822 2.05721 R19 2.07263 -0.00315 0.00000 -0.00918 -0.00918 2.06345 R20 1.82681 -0.00873 0.00000 -0.01608 -0.01608 1.81073 R21 2.50248 -0.02077 0.00000 -0.03397 -0.03397 2.46851 A1 1.89623 0.00052 0.00000 0.00280 0.00279 1.89902 A2 1.88780 0.00063 0.00000 0.00429 0.00429 1.89209 A3 1.92682 -0.00043 0.00000 -0.00266 -0.00266 1.92415 A4 1.87827 0.00070 0.00000 0.00429 0.00428 1.88255 A5 1.94208 -0.00063 0.00000 -0.00409 -0.00410 1.93799 A6 1.93097 -0.00070 0.00000 -0.00412 -0.00413 1.92684 A7 1.91265 -0.00001 0.00000 -0.00124 -0.00126 1.91140 A8 1.92723 0.00030 0.00000 0.00011 0.00010 1.92733 A9 1.91016 -0.00010 0.00000 0.00207 0.00207 1.91222 A10 1.96273 -0.00063 0.00000 -0.00613 -0.00613 1.95660 A11 1.83311 0.00042 0.00000 0.00438 0.00438 1.83750 A12 1.91540 0.00002 0.00000 0.00118 0.00118 1.91659 A13 1.88788 0.00074 0.00000 0.00124 0.00120 1.88908 A14 1.86814 0.00070 0.00000 0.00401 0.00403 1.87216 A15 2.01188 -0.00228 0.00000 -0.01164 -0.01166 2.00022 A16 1.86477 -0.00023 0.00000 0.00389 0.00388 1.86865 A17 1.91953 0.00047 0.00000 -0.00069 -0.00072 1.91881 A18 1.90562 0.00072 0.00000 0.00438 0.00439 1.91001 A19 1.91662 0.00038 0.00000 0.00093 0.00092 1.91755 A20 1.93379 0.00021 0.00000 -0.00047 -0.00047 1.93332 A21 1.93658 -0.00143 0.00000 -0.00744 -0.00744 1.92914 A22 1.88117 -0.00013 0.00000 0.00277 0.00277 1.88393 A23 1.90203 0.00041 0.00000 0.00157 0.00157 1.90359 A24 1.89243 0.00059 0.00000 0.00299 0.00298 1.89541 A25 1.96297 -0.00036 0.00000 -0.00470 -0.00471 1.95826 A26 1.96046 -0.00017 0.00000 -0.00164 -0.00163 1.95882 A27 1.93996 -0.00090 0.00000 -0.00376 -0.00376 1.93621 A28 1.91883 0.00016 0.00000 0.00116 0.00114 1.91997 A29 1.87014 0.00064 0.00000 0.00335 0.00334 1.87348 A30 1.80294 0.00076 0.00000 0.00674 0.00674 1.80969 A31 1.94125 -0.00072 0.00000 -0.00459 -0.00460 1.93665 A32 1.93923 -0.00062 0.00000 -0.00406 -0.00407 1.93517 A33 1.92621 -0.00064 0.00000 -0.00354 -0.00355 1.92266 A34 1.89605 0.00065 0.00000 0.00327 0.00326 1.89931 A35 1.87642 0.00075 0.00000 0.00506 0.00505 1.88147 A36 1.88252 0.00069 0.00000 0.00452 0.00451 1.88703 A37 1.90141 -0.00192 0.00000 -0.01183 -0.01183 1.88958 A38 1.94950 -0.00367 0.00000 -0.01453 -0.01453 1.93498 D1 1.00584 0.00029 0.00000 0.00140 0.00141 1.00724 D2 -3.10598 -0.00030 0.00000 -0.00716 -0.00716 -3.11314 D3 -0.99566 -0.00015 0.00000 -0.00429 -0.00429 -0.99995 D4 -1.10112 0.00035 0.00000 0.00238 0.00238 -1.09873 D5 1.07025 -0.00025 0.00000 -0.00618 -0.00618 1.06407 D6 -3.10261 -0.00009 0.00000 -0.00332 -0.00332 -3.10593 D7 3.09496 0.00035 0.00000 0.00239 0.00239 3.09735 D8 -1.01686 -0.00024 0.00000 -0.00617 -0.00618 -1.02303 D9 1.09347 -0.00009 0.00000 -0.00331 -0.00331 1.09016 D10 1.02203 0.00012 0.00000 -0.02189 -0.02189 1.00014 D11 -0.98167 -0.00034 0.00000 -0.02904 -0.02904 -1.01071 D12 -3.10485 -0.00030 0.00000 -0.03006 -0.03006 -3.13491 D13 -1.12853 0.00017 0.00000 -0.01687 -0.01688 -1.14541 D14 -3.13223 -0.00028 0.00000 -0.02401 -0.02402 3.12693 D15 1.02777 -0.00024 0.00000 -0.02504 -0.02504 1.00273 D16 3.07238 0.00022 0.00000 -0.01772 -0.01772 3.05466 D17 1.06868 -0.00023 0.00000 -0.02486 -0.02486 1.04382 D18 -1.05450 -0.00019 0.00000 -0.02589 -0.02588 -1.08038 D19 -1.11967 0.00005 0.00000 0.00127 0.00127 -1.11841 D20 3.04890 0.00015 0.00000 0.00304 0.00303 3.05194 D21 0.96145 0.00011 0.00000 0.00232 0.00232 0.96377 D22 1.02270 -0.00019 0.00000 -0.00460 -0.00460 1.01810 D23 -1.09190 -0.00009 0.00000 -0.00283 -0.00283 -1.09474 D24 3.10383 -0.00013 0.00000 -0.00354 -0.00354 3.10028 D25 3.05632 -0.00003 0.00000 -0.00214 -0.00213 3.05419 D26 0.94171 0.00007 0.00000 -0.00036 -0.00037 0.94135 D27 -1.14574 0.00003 0.00000 -0.00108 -0.00108 -1.14682 D28 -1.09472 -0.00008 0.00000 -0.00208 -0.00208 -1.09680 D29 3.13641 -0.00024 0.00000 -0.00399 -0.00400 3.13242 D30 1.02276 0.00024 0.00000 0.00011 0.00011 1.02287 D31 0.92422 0.00017 0.00000 0.00050 0.00049 0.92470 D32 -1.15193 -0.00004 0.00000 -0.00322 -0.00323 -1.15516 D33 3.02807 0.00002 0.00000 -0.00172 -0.00173 3.02634 D34 3.06370 -0.00014 0.00000 -0.00695 -0.00694 3.05676 D35 0.98756 -0.00036 0.00000 -0.01067 -0.01066 0.97690 D36 -1.11563 -0.00030 0.00000 -0.00916 -0.00916 -1.12479 D37 -1.17862 0.00027 0.00000 -0.00008 -0.00008 -1.17869 D38 3.02842 0.00006 0.00000 -0.00380 -0.00379 3.02463 D39 0.92523 0.00012 0.00000 -0.00230 -0.00229 0.92294 D40 -1.11431 0.00004 0.00000 0.00406 0.00406 -1.11024 D41 1.06156 -0.00016 0.00000 0.00063 0.00063 1.06220 D42 3.07194 0.00011 0.00000 0.00564 0.00563 3.07757 D43 0.99817 -0.00011 0.00000 0.00154 0.00154 0.99971 D44 -3.10915 -0.00031 0.00000 -0.00189 -0.00189 -3.11103 D45 -1.09877 -0.00005 0.00000 0.00312 0.00311 -1.09565 D46 3.04136 0.00029 0.00000 0.00738 0.00738 3.04874 D47 -1.06596 0.00009 0.00000 0.00395 0.00395 -1.06201 D48 0.94442 0.00035 0.00000 0.00895 0.00895 0.95337 D49 1.36298 -0.00031 0.00000 -0.01860 -0.01860 1.34438 D50 -0.78813 0.00027 0.00000 -0.01266 -0.01264 -0.80077 D51 -2.81421 -0.00052 0.00000 -0.01845 -0.01847 -2.83268 Item Value Threshold Converged? Maximum Force 0.020771 0.000450 NO RMS Force 0.003120 0.000300 NO Maximum Displacement 0.142270 0.001800 NO RMS Displacement 0.031471 0.001200 NO Predicted change in Energy=-1.361288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.825405 -1.200206 -1.472416 2 6 0 2.976608 -0.820716 -0.462329 3 1 0 3.100671 -1.665959 0.215969 4 1 0 3.901362 -0.240339 -0.446859 5 6 0 1.796328 0.048820 -0.043182 6 6 0 0.505707 -0.764764 -0.132511 7 1 0 0.614327 -1.649253 0.500804 8 1 0 0.415134 -1.117340 -1.163086 9 6 0 -0.753894 -0.000416 0.254255 10 1 0 -0.815864 0.924485 -0.317576 11 1 0 -0.738581 0.259836 1.313676 12 6 0 -1.985226 -0.834046 -0.019802 13 1 0 -2.108602 -1.049580 -1.080187 14 1 0 -1.990949 -1.761744 0.552432 15 6 0 2.022155 0.614777 1.354286 16 1 0 2.061030 -0.183330 2.096981 17 1 0 1.227783 1.308148 1.625068 18 1 0 2.971105 1.153562 1.393291 19 8 0 1.633363 1.117743 -0.978347 20 1 0 2.420633 1.663278 -0.951061 21 8 0 -3.182717 -0.150116 0.424033 22 8 0 -3.521192 0.789322 -0.418144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089564 0.000000 3 H 1.772947 1.090832 0.000000 4 H 1.769405 1.091900 1.764324 0.000000 5 C 2.159114 1.524742 2.170008 2.162807 0.000000 6 C 2.714029 2.493444 2.769012 3.450262 1.528267 7 H 2.997350 2.682251 2.502661 3.699689 2.139275 8 H 2.431452 2.672114 3.068368 3.665501 2.126455 9 C 4.151177 3.886262 4.199187 4.713866 2.567981 10 H 4.371133 4.177263 4.725919 4.860633 2.768687 11 H 4.753528 4.257278 4.433227 4.987858 2.882942 12 C 5.038485 4.981546 5.158877 5.931844 3.883316 13 H 4.951864 5.127718 5.403376 6.097183 4.186925 14 H 5.254770 5.156734 5.103624 6.167057 4.239855 15 C 3.453928 2.504339 2.767800 2.739847 1.524540 16 H 3.789315 2.791884 2.610986 3.140254 2.168931 17 H 4.294024 3.456542 3.786632 3.720043 2.166151 18 H 3.711298 2.709453 3.058198 2.488873 2.159632 19 O 2.652915 2.414168 3.365766 2.696421 1.429576 20 H 2.938570 2.591949 3.592803 2.463846 1.954604 21 O 6.387232 6.258804 6.466996 7.137980 5.004873 22 O 6.734167 6.694444 7.090809 7.493686 5.381910 6 7 8 9 10 6 C 0.000000 7 H 1.093255 0.000000 8 H 1.092976 1.758163 0.000000 9 C 1.523290 2.156729 2.150116 0.000000 10 H 2.152757 3.056030 2.529682 1.089161 0.000000 11 H 2.165529 2.477044 3.059741 1.091026 1.763154 12 C 2.494444 2.773674 2.673776 1.512027 2.132723 13 H 2.795322 3.205228 2.526006 2.171800 2.479855 14 H 2.774241 2.608215 3.024482 2.172900 3.058359 15 C 2.532452 2.799329 3.452521 3.048766 3.308382 16 H 2.779879 2.605698 3.769534 3.369406 3.915847 17 H 2.812017 3.222813 3.783806 2.741990 2.845620 18 H 3.476526 3.769179 4.269080 4.062596 4.161812 19 O 2.351782 3.298877 2.552216 2.910083 2.544147 20 H 3.198805 4.042712 3.434941 3.781307 3.379650 21 O 3.780477 4.082995 4.049567 2.439348 2.703099 22 O 4.325816 4.888112 4.436773 2.955291 2.710568 11 12 13 14 15 11 H 0.000000 12 C 2.128112 0.000000 13 H 3.053213 1.089080 0.000000 14 H 2.496939 1.090003 1.785067 0.000000 15 C 2.783756 4.477310 5.075421 4.732423 0.000000 16 H 2.940712 4.612633 5.313250 4.614711 1.090909 17 H 2.250002 4.197382 4.899873 4.575481 1.088629 18 H 3.816655 5.523824 6.064269 5.816188 1.091933 19 O 3.408151 4.221667 4.325502 4.875487 2.417708 20 H 4.132713 5.149317 5.281122 5.783885 2.563740 21 O 2.633121 1.448701 2.055586 2.008517 5.342389 22 O 3.320012 2.270065 2.411487 3.129153 5.822428 16 17 18 19 20 16 H 0.000000 17 H 1.772431 0.000000 18 H 1.763717 1.765443 0.000000 19 O 3.366502 2.641689 2.723142 0.000000 20 H 3.581877 2.861023 2.461466 0.958200 0.000000 21 O 5.504248 4.798076 6.364634 5.173854 6.047877 22 O 6.199444 5.195831 6.750103 5.195298 6.029352 21 22 21 O 0.000000 22 O 1.306281 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 -2.826495 1.201894 -1.452905 2 6 0 -2.970933 0.818514 -0.443297 3 1 0 -3.091669 1.661110 0.238883 4 1 0 -3.894929 0.237040 -0.424168 5 6 0 -1.787084 -0.051228 -0.034777 6 6 0 -0.497950 0.764136 -0.129197 7 1 0 -0.603570 1.646162 0.508048 8 1 0 -0.414239 1.120609 -1.159011 9 6 0 0.764899 -0.000211 0.246833 10 1 0 0.824300 -0.922927 -0.328787 11 1 0 0.756526 -0.264382 1.305361 12 6 0 1.993563 0.835814 -0.031864 13 1 0 2.110042 1.055393 -1.092200 14 1 0 2.001854 1.761402 0.543744 15 6 0 -2.003507 -0.622586 1.361981 16 1 0 -2.038600 0.172734 2.107848 17 1 0 -1.206684 -1.316054 1.625211 18 1 0 -2.951597 -1.162583 1.404949 19 8 0 -1.628812 -1.116513 -0.974887 20 1 0 -2.415291 -1.663033 -0.944677 21 8 0 3.194573 0.151605 0.401919 22 8 0 3.528792 -0.784341 -0.445828 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5748823 0.6479404 0.6350783 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 481.4833975119 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 = 481.4691015213 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002107 -0.001651 0.000060 Ang= -0.31 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) = -462.045553132 A.U. after 16 cycles NFock= 16 Conv=0.45D-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 0.000121422 -0.000108724 -0.000007540 2 6 0.000652316 -0.000279094 0.000067268 3 1 0.000156522 0.000017569 -0.000118881 4 1 0.000210046 -0.000167586 -0.000138720 5 6 -0.000722568 0.000914374 -0.001809917 6 6 -0.000039158 -0.000087524 0.000716274 7 1 -0.000124400 -0.000197160 -0.000196138 8 1 -0.000095328 -0.000119214 0.000023341 9 6 -0.000002743 -0.000954163 -0.000365411 10 1 -0.000098952 0.000142908 0.000107508 11 1 -0.000100321 -0.000094535 -0.000074421 12 6 -0.002577606 0.000834053 0.002303903 13 1 0.000142305 -0.000346104 -0.000117490 14 1 0.000725746 -0.000408432 -0.000171401 15 6 0.000236620 0.000224895 0.000805813 16 1 0.000004198 0.000149728 0.000128045 17 1 0.000409279 0.000083858 0.000134547 18 1 0.000004290 0.000041113 0.000224789 19 8 0.001283757 -0.000495091 0.000890164 20 1 -0.000429339 0.000455421 -0.000524347 21 8 0.000595299 0.002424948 -0.005166974 22 8 -0.000351386 -0.002031239 0.003289587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166974 RMS 0.001051460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004181640 RMS 0.000689703 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.36D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5780D-01 Trust test= 9.49D-01 RLast= 1.19D-01 DXMaxT set to 3.58D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00280 0.00280 0.00292 0.00460 Eigenvalues --- 0.00863 0.01135 0.03304 0.03784 0.04307 Eigenvalues --- 0.04751 0.04916 0.04990 0.05385 0.05462 Eigenvalues --- 0.05505 0.05587 0.05592 0.05832 0.06531 Eigenvalues --- 0.07964 0.08585 0.11643 0.11911 0.12392 Eigenvalues --- 0.13781 0.15970 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16234 0.16536 Eigenvalues --- 0.21916 0.22036 0.22214 0.24812 0.28455 Eigenvalues --- 0.28808 0.28860 0.29790 0.32041 0.33919 Eigenvalues --- 0.33965 0.34042 0.34082 0.34141 0.34165 Eigenvalues --- 0.34187 0.34294 0.34352 0.34394 0.34440 Eigenvalues --- 0.35462 0.36685 0.39179 0.53307 0.56603 RFO step: Lambda=-2.17014525D-04 EMin= 2.32018881D-03 Quartic linear search produced a step of -0.04835. Iteration 1 RMS(Cart)= 0.01768499 RMS(Int)= 0.00018910 Iteration 2 RMS(Cart)= 0.00021841 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05898 0.00003 0.00043 -0.00106 -0.00063 2.05835 R2 2.06137 -0.00007 0.00044 -0.00134 -0.00091 2.06047 R3 2.06339 0.00009 0.00044 -0.00092 -0.00048 2.06291 R4 2.88135 0.00124 0.00110 0.00121 0.00231 2.88365 R5 2.88801 0.00205 0.00127 0.00354 0.00481 2.89282 R6 2.88096 0.00147 0.00111 0.00191 0.00302 2.88398 R7 2.70151 -0.00037 0.00114 -0.00389 -0.00275 2.69876 R8 2.06595 0.00003 0.00043 -0.00104 -0.00061 2.06534 R9 2.06543 0.00002 0.00043 -0.00106 -0.00063 2.06480 R10 2.87860 0.00111 0.00114 0.00065 0.00179 2.88039 R11 2.05822 0.00007 0.00042 -0.00092 -0.00050 2.05772 R12 2.06174 -0.00010 0.00045 -0.00145 -0.00100 2.06074 R13 2.85732 0.00091 0.00102 0.00019 0.00121 2.85852 R14 2.05806 0.00017 0.00041 -0.00061 -0.00020 2.05786 R15 2.05981 0.00025 0.00045 -0.00048 -0.00003 2.05978 R16 2.73765 -0.00059 0.00126 -0.00484 -0.00358 2.73407 R17 2.06152 -0.00002 0.00044 -0.00123 -0.00079 2.06073 R18 2.05721 -0.00021 0.00040 -0.00163 -0.00123 2.05598 R19 2.06345 0.00003 0.00044 -0.00108 -0.00064 2.06282 R20 1.81073 -0.00011 0.00078 -0.00223 -0.00145 1.80928 R21 2.46851 -0.00349 0.00164 -0.00975 -0.00811 2.46040 A1 1.89902 -0.00017 -0.00014 -0.00087 -0.00101 1.89801 A2 1.89209 -0.00023 -0.00021 -0.00085 -0.00105 1.89104 A3 1.92415 0.00011 0.00013 0.00022 0.00034 1.92450 A4 1.88255 -0.00024 -0.00021 -0.00063 -0.00083 1.88172 A5 1.93799 0.00016 0.00020 0.00044 0.00063 1.93862 A6 1.92684 0.00034 0.00020 0.00161 0.00181 1.92866 A7 1.91140 -0.00012 0.00006 -0.00117 -0.00111 1.91029 A8 1.92733 -0.00028 0.00000 -0.00321 -0.00321 1.92412 A9 1.91222 0.00001 -0.00010 -0.00113 -0.00123 1.91099 A10 1.95660 0.00034 0.00030 0.00215 0.00244 1.95904 A11 1.83750 0.00009 -0.00021 0.00328 0.00306 1.84056 A12 1.91659 -0.00003 -0.00006 0.00032 0.00025 1.91684 A13 1.88908 -0.00035 -0.00006 0.00185 0.00178 1.89086 A14 1.87216 -0.00057 -0.00019 -0.00281 -0.00299 1.86917 A15 2.00022 0.00177 0.00056 0.00740 0.00796 2.00818 A16 1.86865 0.00016 -0.00019 -0.00303 -0.00322 1.86543 A17 1.91881 -0.00053 0.00003 -0.00058 -0.00057 1.91824 A18 1.91001 -0.00057 -0.00021 -0.00352 -0.00372 1.90629 A19 1.91755 -0.00012 -0.00004 0.00034 0.00029 1.91784 A20 1.93332 -0.00019 0.00002 -0.00040 -0.00037 1.93295 A21 1.92914 0.00077 0.00036 0.00283 0.00319 1.93233 A22 1.88393 0.00009 -0.00013 -0.00073 -0.00086 1.88307 A23 1.90359 -0.00032 -0.00008 -0.00142 -0.00150 1.90210 A24 1.89541 -0.00026 -0.00014 -0.00074 -0.00089 1.89452 A25 1.95826 -0.00024 0.00023 -0.00313 -0.00292 1.95534 A26 1.95882 -0.00071 0.00008 -0.00491 -0.00486 1.95396 A27 1.93621 0.00112 0.00018 0.00594 0.00613 1.94234 A28 1.91997 0.00003 -0.00006 -0.00383 -0.00391 1.91605 A29 1.87348 -0.00036 -0.00016 0.00036 0.00020 1.87369 A30 1.80969 0.00022 -0.00033 0.00654 0.00622 1.81591 A31 1.93665 0.00018 0.00022 0.00070 0.00092 1.93757 A32 1.93517 0.00036 0.00020 0.00173 0.00192 1.93709 A33 1.92266 0.00018 0.00017 0.00027 0.00044 1.92310 A34 1.89931 -0.00021 -0.00016 -0.00017 -0.00033 1.89898 A35 1.88147 -0.00021 -0.00024 -0.00085 -0.00109 1.88038 A36 1.88703 -0.00033 -0.00022 -0.00182 -0.00204 1.88499 A37 1.88958 0.00146 0.00057 0.00715 0.00772 1.89731 A38 1.93498 0.00418 0.00070 0.01404 0.01474 1.94972 D1 1.00724 -0.00007 -0.00007 -0.00841 -0.00848 0.99877 D2 -3.11314 0.00009 0.00035 -0.00867 -0.00832 -3.12146 D3 -0.99995 -0.00012 0.00021 -0.01105 -0.01085 -1.01079 D4 -1.09873 -0.00004 -0.00012 -0.00774 -0.00786 -1.10659 D5 1.06407 0.00012 0.00030 -0.00800 -0.00770 1.05637 D6 -3.10593 -0.00009 0.00016 -0.01039 -0.01023 -3.11615 D7 3.09735 -0.00007 -0.00012 -0.00829 -0.00841 3.08894 D8 -1.02303 0.00009 0.00030 -0.00855 -0.00825 -1.03128 D9 1.09016 -0.00013 0.00016 -0.01094 -0.01078 1.07938 D10 1.00014 -0.00026 0.00106 -0.01293 -0.01188 0.98825 D11 -1.01071 0.00003 0.00140 -0.00889 -0.00749 -1.01820 D12 -3.13491 0.00002 0.00145 -0.00715 -0.00570 -3.14060 D13 -1.14541 -0.00005 0.00082 -0.00947 -0.00866 -1.15407 D14 3.12693 0.00023 0.00116 -0.00543 -0.00427 3.12267 D15 1.00273 0.00022 0.00121 -0.00369 -0.00247 1.00026 D16 3.05466 -0.00025 0.00086 -0.01305 -0.01221 3.04246 D17 1.04382 0.00003 0.00120 -0.00901 -0.00781 1.03600 D18 -1.08038 0.00002 0.00125 -0.00727 -0.00602 -1.08640 D19 -1.11841 -0.00004 -0.00006 -0.01859 -0.01865 -1.13706 D20 3.05194 -0.00014 -0.00015 -0.02002 -0.02017 3.03177 D21 0.96377 -0.00008 -0.00011 -0.01902 -0.01913 0.94464 D22 1.01810 -0.00015 0.00022 -0.02089 -0.02067 0.99743 D23 -1.09474 -0.00025 0.00014 -0.02232 -0.02219 -1.11692 D24 3.10028 -0.00019 0.00017 -0.02133 -0.02116 3.07913 D25 3.05419 0.00015 0.00010 -0.01533 -0.01522 3.03896 D26 0.94135 0.00005 0.00002 -0.01676 -0.01674 0.92460 D27 -1.14682 0.00012 0.00005 -0.01576 -0.01571 -1.16253 D28 -1.09680 0.00006 0.00010 -0.00168 -0.00158 -1.09838 D29 3.13242 0.00014 0.00019 -0.00154 -0.00135 3.13107 D30 1.02287 -0.00030 -0.00001 -0.00618 -0.00618 1.01669 D31 0.92470 -0.00022 -0.00002 -0.02527 -0.02530 0.89940 D32 -1.15516 -0.00014 0.00016 -0.02434 -0.02419 -1.17935 D33 3.02634 -0.00020 0.00008 -0.02502 -0.02494 3.00140 D34 3.05676 0.00018 0.00034 -0.01798 -0.01765 3.03911 D35 0.97690 0.00027 0.00052 -0.01705 -0.01654 0.96036 D36 -1.12479 0.00020 0.00044 -0.01773 -0.01728 -1.14207 D37 -1.17869 -0.00027 0.00000 -0.02408 -0.02407 -1.20276 D38 3.02463 -0.00019 0.00018 -0.02314 -0.02296 3.00167 D39 0.92294 -0.00025 0.00011 -0.02382 -0.02370 0.89924 D40 -1.11024 0.00028 -0.00020 0.00871 0.00850 -1.10174 D41 1.06220 -0.00041 -0.00003 -0.00262 -0.00264 1.05956 D42 3.07757 0.00013 -0.00027 0.00626 0.00598 3.08356 D43 0.99971 0.00041 -0.00007 0.00999 0.00990 1.00962 D44 -3.11103 -0.00028 0.00009 -0.00134 -0.00124 -3.11227 D45 -1.09565 0.00026 -0.00015 0.00754 0.00738 -1.08827 D46 3.04874 0.00020 -0.00036 0.00791 0.00754 3.05628 D47 -1.06201 -0.00049 -0.00019 -0.00343 -0.00360 -1.06561 D48 0.95337 0.00005 -0.00043 0.00545 0.00502 0.95839 D49 1.34438 -0.00001 0.00090 -0.01444 -0.01355 1.33083 D50 -0.80077 -0.00016 0.00061 -0.01449 -0.01388 -0.81465 D51 -2.83268 -0.00014 0.00089 -0.01338 -0.01247 -2.84514 Item Value Threshold Converged? Maximum Force 0.004182 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.060288 0.001800 NO RMS Displacement 0.017653 0.001200 NO Predicted change in Energy=-1.116802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.818127 -1.215397 -1.463674 2 6 0 2.976441 -0.822415 -0.460215 3 1 0 3.107195 -1.658716 0.227080 4 1 0 3.901265 -0.242421 -0.460247 5 6 0 1.797353 0.051693 -0.042786 6 6 0 0.504423 -0.763916 -0.123402 7 1 0 0.617641 -1.650899 0.505043 8 1 0 0.409870 -1.115051 -1.153757 9 6 0 -0.760646 -0.008896 0.267551 10 1 0 -0.819179 0.927168 -0.285673 11 1 0 -0.754478 0.230520 1.331425 12 6 0 -1.991401 -0.835555 -0.032503 13 1 0 -2.099627 -1.035382 -1.097500 14 1 0 -1.996744 -1.774309 0.521380 15 6 0 2.032734 0.625075 1.351820 16 1 0 2.055548 -0.166614 2.101409 17 1 0 1.253790 1.336817 1.617080 18 1 0 2.991698 1.145309 1.388271 19 8 0 1.635978 1.114748 -0.982685 20 1 0 2.420374 1.663406 -0.963410 21 8 0 -3.195371 -0.162971 0.404915 22 8 0 -3.530405 0.799965 -0.404827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089232 0.000000 3 H 1.771649 1.090353 0.000000 4 H 1.768258 1.091647 1.763195 0.000000 5 C 2.160189 1.525963 2.171178 2.164999 0.000000 6 C 2.711713 2.495544 2.774514 3.453108 1.530812 7 H 2.984568 2.679935 2.505036 3.701052 2.142583 8 H 2.430190 2.674683 3.078611 3.665008 2.126184 9 C 4.154563 3.893235 4.205203 4.724154 2.577468 10 H 4.382723 4.183090 4.729284 4.866313 2.769781 11 H 4.760962 4.270645 4.438615 5.010958 2.903839 12 C 5.032305 4.986238 5.171137 5.937869 3.891269 13 H 4.934653 5.120348 5.408702 6.086509 4.180982 14 H 5.237920 5.157732 5.113723 6.172259 4.248263 15 C 3.454154 2.503854 2.763188 2.743637 1.526138 16 H 3.793584 2.800007 2.616379 3.158243 2.170690 17 H 4.295578 3.456149 3.786876 3.717311 2.168447 18 H 3.706298 2.699828 3.037147 2.483973 2.161106 19 O 2.656765 2.412969 3.364537 2.691909 1.428123 20 H 2.948894 2.596483 3.595203 2.465439 1.957887 21 O 6.384464 6.266944 6.480063 7.149620 5.017351 22 O 6.744383 6.706284 7.106487 7.504623 5.392216 6 7 8 9 10 6 C 0.000000 7 H 1.092933 0.000000 8 H 1.092643 1.755540 0.000000 9 C 1.524237 2.156908 2.147976 0.000000 10 H 2.153606 3.055506 2.536689 1.088898 0.000000 11 H 2.165699 2.470902 3.056533 1.090498 1.761962 12 C 2.498506 2.785829 2.664851 1.512665 2.131992 13 H 2.793500 3.214118 2.511392 2.170233 2.479962 14 H 2.773531 2.617347 3.005411 2.170035 3.055482 15 C 2.537973 2.810619 3.455379 3.062765 3.302431 16 H 2.777145 2.611333 3.768805 3.364350 3.893401 17 H 2.829118 3.250810 3.794918 2.773108 2.843498 18 H 3.480924 3.772932 4.270477 4.082681 4.168028 19 O 2.355453 3.301386 2.550414 2.927366 2.559063 20 H 3.204431 4.048559 3.434849 3.798783 3.390587 21 O 3.785331 4.094267 4.041494 2.443460 2.703998 22 O 4.336446 4.903151 4.444542 2.962755 2.716823 11 12 13 14 15 11 H 0.000000 12 C 2.127626 0.000000 13 H 3.051493 1.088973 0.000000 14 H 2.493739 1.089989 1.782518 0.000000 15 C 2.815074 4.499273 5.082587 4.762706 0.000000 16 H 2.940550 4.623727 5.315379 4.637051 1.090493 17 H 2.310549 4.239292 4.923585 4.630944 1.087976 18 H 3.856670 5.547405 6.070920 5.844675 1.091597 19 O 3.442563 4.226630 4.311726 4.879091 2.418079 20 H 4.171225 5.155110 5.266104 5.790805 2.566844 21 O 2.640306 1.446806 2.054022 2.011637 5.371287 22 O 3.323344 2.276419 2.428048 3.136378 5.836515 16 17 18 19 20 16 H 0.000000 17 H 1.771354 0.000000 18 H 1.762409 1.763335 0.000000 19 O 3.365941 2.637074 2.731363 0.000000 20 H 3.588201 2.850704 2.474923 0.957432 0.000000 21 O 5.518175 4.849098 6.399876 5.186514 6.061730 22 O 6.198255 5.221575 6.772909 5.208120 6.038984 21 22 21 O 0.000000 22 O 1.301989 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 -2.818790 1.244679 -1.424605 2 6 0 -2.971635 0.830308 -0.428934 3 1 0 -3.098849 1.651700 0.276759 4 1 0 -3.896336 0.250167 -0.436387 5 6 0 -1.790155 -0.052160 -0.036608 6 6 0 -0.497831 0.765376 -0.106726 7 1 0 -0.607835 1.638701 0.541120 8 1 0 -0.408883 1.138466 -1.129839 9 6 0 0.769463 0.002562 0.261212 10 1 0 0.825197 -0.921456 -0.312185 11 1 0 0.769059 -0.259523 1.319747 12 6 0 1.998433 0.835812 -0.027722 13 1 0 2.100895 1.058372 -1.088774 14 1 0 2.006576 1.762525 0.546049 15 6 0 -2.017929 -0.655267 1.346677 16 1 0 -2.036862 0.120225 2.113116 17 1 0 -1.237437 -1.372277 1.592488 18 1 0 -2.976586 -1.176451 1.377158 19 8 0 -1.633635 -1.094848 -0.999851 20 1 0 -2.417814 -1.644031 -0.988088 21 8 0 3.204863 0.154404 0.388759 22 8 0 3.535720 -0.790917 -0.443153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5698647 0.6451567 0.6320077 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 480.9861173685 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 = 480.9718266887 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008564 0.000307 0.000353 Ang= -0.98 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) = -462.045652359 A.U. after 14 cycles NFock= 14 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 0.000042283 -0.000151320 -0.000265571 2 6 0.000061203 -0.000401177 0.000037153 3 1 0.000107032 -0.000227249 0.000137480 4 1 0.000138507 0.000136609 -0.000023957 5 6 -0.000115659 0.000620950 -0.000576323 6 6 -0.000022667 0.000136488 0.000002465 7 1 0.000134565 -0.000133117 0.000113342 8 1 0.000071818 -0.000157517 -0.000344419 9 6 0.000445405 0.000181489 -0.000027211 10 1 0.000024579 0.000371713 -0.000127104 11 1 0.000128980 0.000190785 0.000427569 12 6 -0.000818340 0.000594937 0.000128094 13 1 0.000105305 -0.000221465 -0.000489627 14 1 -0.000256119 -0.000102641 0.000139647 15 6 -0.000028792 -0.000154498 0.000268894 16 1 0.000000965 -0.000122704 0.000224307 17 1 -0.000450370 0.000150492 0.000058396 18 1 0.000227838 0.000138662 0.000041056 19 8 -0.000631950 -0.000601928 0.000094000 20 1 0.000365112 0.000391440 0.000015638 21 8 0.000138681 -0.000325097 -0.000001477 22 8 0.000331623 -0.000314852 0.000167648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818340 RMS 0.000282605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745333 RMS 0.000228106 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= -9.92D-05 DEPred=-1.12D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 6.0175D-01 3.0880D-01 Trust test= 8.88D-01 RLast= 1.03D-01 DXMaxT set to 3.58D-01 ITU= 1 1 0 Eigenvalues --- 0.00222 0.00277 0.00286 0.00302 0.00460 Eigenvalues --- 0.00841 0.01131 0.03292 0.03766 0.04287 Eigenvalues --- 0.04759 0.04898 0.04965 0.05328 0.05459 Eigenvalues --- 0.05499 0.05575 0.05585 0.06189 0.06539 Eigenvalues --- 0.08012 0.08697 0.11683 0.11928 0.12447 Eigenvalues --- 0.13941 0.15742 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16287 0.16537 Eigenvalues --- 0.21693 0.21932 0.22746 0.26106 0.28748 Eigenvalues --- 0.28802 0.29115 0.30321 0.31178 0.33924 Eigenvalues --- 0.33968 0.34044 0.34082 0.34162 0.34167 Eigenvalues --- 0.34201 0.34296 0.34363 0.34408 0.34437 Eigenvalues --- 0.35614 0.37493 0.39165 0.53453 0.54794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.14551110D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90646 0.09354 Iteration 1 RMS(Cart)= 0.01095126 RMS(Int)= 0.00004281 Iteration 2 RMS(Cart)= 0.00005713 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 0.00029 0.00006 0.00062 0.00067 2.05902 R2 2.06047 0.00027 0.00008 0.00050 0.00058 2.06105 R3 2.06291 0.00019 0.00004 0.00038 0.00042 2.06334 R4 2.88365 0.00067 -0.00022 0.00261 0.00240 2.88605 R5 2.89282 -0.00036 -0.00045 -0.00003 -0.00048 2.89233 R6 2.88398 0.00051 -0.00028 0.00227 0.00199 2.88597 R7 2.69876 -0.00020 0.00026 -0.00112 -0.00086 2.69790 R8 2.06534 0.00019 0.00006 0.00034 0.00040 2.06574 R9 2.06480 0.00037 0.00006 0.00082 0.00088 2.06568 R10 2.88039 0.00016 -0.00017 0.00090 0.00074 2.88113 R11 2.05772 0.00038 0.00005 0.00088 0.00092 2.05864 R12 2.06074 0.00046 0.00009 0.00097 0.00106 2.06181 R13 2.85852 0.00062 -0.00011 0.00211 0.00199 2.86052 R14 2.05786 0.00051 0.00002 0.00127 0.00129 2.05915 R15 2.05978 0.00016 0.00000 0.00041 0.00041 2.06019 R16 2.73407 -0.00064 0.00033 -0.00242 -0.00209 2.73198 R17 2.06073 0.00024 0.00007 0.00045 0.00052 2.06126 R18 2.05598 0.00043 0.00012 0.00084 0.00095 2.05693 R19 2.06282 0.00027 0.00006 0.00055 0.00061 2.06343 R20 1.80928 0.00052 0.00014 0.00052 0.00065 1.80994 R21 2.46040 -0.00042 0.00076 -0.00256 -0.00180 2.45861 A1 1.89801 -0.00009 0.00009 -0.00046 -0.00037 1.89764 A2 1.89104 -0.00004 0.00010 -0.00068 -0.00058 1.89045 A3 1.92450 0.00013 -0.00003 0.00084 0.00081 1.92530 A4 1.88172 -0.00002 0.00008 -0.00038 -0.00030 1.88142 A5 1.93862 0.00011 -0.00006 0.00089 0.00083 1.93945 A6 1.92866 -0.00010 -0.00017 -0.00028 -0.00045 1.92821 A7 1.91029 0.00013 0.00010 0.00012 0.00022 1.91051 A8 1.92412 0.00015 0.00030 0.00097 0.00127 1.92539 A9 1.91099 0.00006 0.00011 0.00198 0.00209 1.91308 A10 1.95904 -0.00033 -0.00023 -0.00276 -0.00299 1.95605 A11 1.84056 -0.00011 -0.00029 -0.00126 -0.00155 1.83901 A12 1.91684 0.00011 -0.00002 0.00098 0.00095 1.91779 A13 1.89086 0.00014 -0.00017 -0.00047 -0.00064 1.89022 A14 1.86917 0.00019 0.00028 0.00034 0.00062 1.86979 A15 2.00818 -0.00075 -0.00074 -0.00151 -0.00225 2.00593 A16 1.86543 -0.00012 0.00030 -0.00023 0.00008 1.86550 A17 1.91824 0.00024 0.00005 0.00022 0.00027 1.91851 A18 1.90629 0.00033 0.00035 0.00172 0.00207 1.90835 A19 1.91784 0.00002 -0.00003 0.00010 0.00007 1.91791 A20 1.93295 -0.00007 0.00003 -0.00087 -0.00084 1.93211 A21 1.93233 -0.00005 -0.00030 0.00070 0.00041 1.93274 A22 1.88307 -0.00005 0.00008 -0.00095 -0.00087 1.88220 A23 1.90210 0.00005 0.00014 0.00030 0.00044 1.90254 A24 1.89452 0.00011 0.00008 0.00069 0.00078 1.89530 A25 1.95534 -0.00016 0.00027 -0.00099 -0.00072 1.95462 A26 1.95396 0.00019 0.00045 -0.00034 0.00012 1.95408 A27 1.94234 0.00016 -0.00057 0.00218 0.00160 1.94394 A28 1.91605 -0.00003 0.00037 -0.00141 -0.00104 1.91502 A29 1.87369 0.00014 -0.00002 0.00194 0.00192 1.87560 A30 1.81591 -0.00031 -0.00058 -0.00130 -0.00188 1.81402 A31 1.93757 0.00012 -0.00009 0.00076 0.00067 1.93825 A32 1.93709 -0.00022 -0.00018 -0.00099 -0.00117 1.93592 A33 1.92310 0.00009 -0.00004 0.00092 0.00088 1.92398 A34 1.89898 -0.00002 0.00003 -0.00079 -0.00076 1.89822 A35 1.88038 -0.00006 0.00010 -0.00015 -0.00005 1.88033 A36 1.88499 0.00009 0.00019 0.00024 0.00043 1.88542 A37 1.89731 0.00014 -0.00072 0.00257 0.00185 1.89915 A38 1.94972 -0.00057 -0.00138 0.00140 0.00002 1.94974 D1 0.99877 0.00008 0.00079 -0.00443 -0.00363 0.99513 D2 -3.12146 -0.00015 0.00078 -0.00718 -0.00640 -3.12786 D3 -1.01079 0.00011 0.00101 -0.00408 -0.00307 -1.01386 D4 -1.10659 0.00004 0.00074 -0.00499 -0.00425 -1.11085 D5 1.05637 -0.00020 0.00072 -0.00774 -0.00702 1.04935 D6 -3.11615 0.00007 0.00096 -0.00464 -0.00369 -3.11984 D7 3.08894 0.00005 0.00079 -0.00491 -0.00413 3.08481 D8 -1.03128 -0.00019 0.00077 -0.00766 -0.00689 -1.03818 D9 1.07938 0.00008 0.00101 -0.00457 -0.00356 1.07582 D10 0.98825 0.00000 0.00111 -0.01482 -0.01371 0.97455 D11 -1.01820 -0.00003 0.00070 -0.01449 -0.01379 -1.03199 D12 -3.14060 -0.00010 0.00053 -0.01597 -0.01543 3.12715 D13 -1.15407 -0.00005 0.00081 -0.01425 -0.01344 -1.16751 D14 3.12267 -0.00007 0.00040 -0.01393 -0.01353 3.10913 D15 1.00026 -0.00015 0.00023 -0.01540 -0.01517 0.98509 D16 3.04246 0.00007 0.00114 -0.01313 -0.01199 3.03047 D17 1.03600 0.00004 0.00073 -0.01281 -0.01208 1.02393 D18 -1.08640 -0.00003 0.00056 -0.01428 -0.01372 -1.10012 D19 -1.13706 0.00005 0.00174 0.00615 0.00789 -1.12916 D20 3.03177 0.00014 0.00189 0.00730 0.00919 3.04096 D21 0.94464 0.00011 0.00179 0.00704 0.00883 0.95346 D22 0.99743 0.00008 0.00193 0.00508 0.00701 1.00444 D23 -1.11692 0.00017 0.00208 0.00623 0.00831 -1.10862 D24 3.07913 0.00014 0.00198 0.00596 0.00794 3.08707 D25 3.03896 -0.00019 0.00142 0.00244 0.00387 3.04283 D26 0.92460 -0.00010 0.00157 0.00360 0.00516 0.92977 D27 -1.16253 -0.00013 0.00147 0.00333 0.00480 -1.15773 D28 -1.09838 -0.00010 0.00015 -0.00531 -0.00516 -1.10354 D29 3.13107 -0.00022 0.00013 -0.00574 -0.00562 3.12546 D30 1.01669 0.00018 0.00058 -0.00223 -0.00165 1.01504 D31 0.89940 0.00001 0.00237 -0.00308 -0.00071 0.89869 D32 -1.17935 0.00011 0.00226 -0.00142 0.00084 -1.17851 D33 3.00140 0.00005 0.00233 -0.00219 0.00015 3.00155 D34 3.03911 -0.00015 0.00165 -0.00463 -0.00298 3.03614 D35 0.96036 -0.00006 0.00155 -0.00298 -0.00143 0.95893 D36 -1.14207 -0.00012 0.00162 -0.00374 -0.00212 -1.14419 D37 -1.20276 0.00003 0.00225 -0.00378 -0.00152 -1.20429 D38 3.00167 0.00013 0.00215 -0.00212 0.00003 3.00170 D39 0.89924 0.00007 0.00222 -0.00288 -0.00067 0.89857 D40 -1.10174 0.00004 -0.00080 0.00180 0.00101 -1.10073 D41 1.05956 0.00002 0.00025 -0.00106 -0.00081 1.05874 D42 3.08356 -0.00014 -0.00056 -0.00151 -0.00207 3.08149 D43 1.00962 0.00006 -0.00093 0.00256 0.00164 1.01125 D44 -3.11227 0.00004 0.00012 -0.00030 -0.00018 -3.11246 D45 -1.08827 -0.00012 -0.00069 -0.00075 -0.00144 -1.08971 D46 3.05628 0.00008 -0.00071 0.00198 0.00128 3.05756 D47 -1.06561 0.00007 0.00034 -0.00088 -0.00054 -1.06615 D48 0.95839 -0.00010 -0.00047 -0.00132 -0.00179 0.95660 D49 1.33083 -0.00010 0.00127 -0.00834 -0.00707 1.32376 D50 -0.81465 -0.00010 0.00130 -0.00976 -0.00846 -0.82312 D51 -2.84514 0.00003 0.00117 -0.00839 -0.00723 -2.85237 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.047969 0.001800 NO RMS Displacement 0.010956 0.001200 NO Predicted change in Energy=-1.566468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.827313 -1.227859 -1.455617 2 6 0 2.980789 -0.826509 -0.454335 3 1 0 3.110825 -1.657573 0.239904 4 1 0 3.904960 -0.245055 -0.455687 5 6 0 1.798390 0.050429 -0.047706 6 6 0 0.505908 -0.765059 -0.131794 7 1 0 0.621138 -1.656150 0.490817 8 1 0 0.409265 -1.109713 -1.164637 9 6 0 -0.757046 -0.010940 0.269125 10 1 0 -0.815507 0.930317 -0.276202 11 1 0 -0.745991 0.220531 1.335292 12 6 0 -1.991263 -0.833457 -0.033405 13 1 0 -2.102293 -1.025394 -1.100262 14 1 0 -1.996311 -1.777040 0.512646 15 6 0 2.022344 0.628714 1.347907 16 1 0 2.046626 -0.160939 2.099996 17 1 0 1.235456 1.334764 1.606924 18 1 0 2.977177 1.156805 1.389154 19 8 0 1.639860 1.109176 -0.992246 20 1 0 2.421131 1.662750 -0.969720 21 8 0 -3.192591 -0.165500 0.414585 22 8 0 -3.525593 0.809862 -0.379443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089589 0.000000 3 H 1.771955 1.090662 0.000000 4 H 1.768358 1.091871 1.763435 0.000000 5 C 2.162156 1.527231 2.173126 2.165964 0.000000 6 C 2.712124 2.496567 2.778549 3.453820 1.530556 7 H 2.973087 2.673868 2.502299 3.697370 2.142041 8 H 2.438357 2.682810 3.093754 3.670167 2.126765 9 C 4.159719 3.893579 4.203889 4.723819 2.575733 10 H 4.395325 4.186888 4.730711 4.867908 2.767466 11 H 4.759780 4.264733 4.427435 5.005569 2.900947 12 C 5.039536 4.989843 5.175439 5.940538 3.891392 13 H 4.946542 5.127816 5.419621 6.091920 4.180980 14 H 5.238608 5.158497 5.115810 6.173302 4.248929 15 C 3.457541 2.506864 2.763977 2.749667 1.527189 16 H 3.793439 2.800045 2.613882 3.161013 2.172309 17 H 4.298861 3.459202 3.786797 3.725110 2.168920 18 H 3.715078 2.707767 3.042920 2.495883 2.162909 19 O 2.662046 2.415432 3.367021 2.693050 1.427666 20 H 2.959173 2.602931 3.600474 2.470971 1.958953 21 O 6.392614 6.269177 6.479958 7.151150 5.016994 22 O 6.757949 6.709420 7.107311 7.505450 5.388096 6 7 8 9 10 6 C 0.000000 7 H 1.093145 0.000000 8 H 1.093110 1.756135 0.000000 9 C 1.524626 2.157605 2.150176 0.000000 10 H 2.154366 3.056482 2.539903 1.089387 0.000000 11 H 2.165867 2.470650 3.058399 1.091060 1.762255 12 C 2.500044 2.788597 2.668059 1.513721 2.133601 13 H 2.794354 3.216592 2.513797 2.171181 2.481874 14 H 2.774979 2.620331 3.007557 2.171219 3.057183 15 C 2.536079 2.813998 3.455000 3.049252 3.283609 16 H 2.778428 2.618612 3.773453 3.351890 3.876721 17 H 2.822169 3.250946 3.786768 2.751489 2.813573 18 H 3.480520 3.777651 4.272367 4.069707 4.148392 19 O 2.353504 3.299136 2.543138 2.931019 2.563891 20 H 3.203820 4.048240 3.431057 3.799578 3.390170 21 O 3.786409 4.095410 4.044607 2.444775 2.707126 22 O 4.335286 4.902443 4.447966 2.959595 2.714725 11 12 13 14 15 11 H 0.000000 12 C 2.129536 0.000000 13 H 3.053491 1.089657 0.000000 14 H 2.496064 1.090205 1.782604 0.000000 15 C 2.798294 4.489433 5.073680 4.757615 0.000000 16 H 2.920445 4.616084 5.310599 4.634307 1.090771 17 H 2.289418 4.219429 4.903037 4.617910 1.088480 18 H 3.839465 5.538069 6.063019 5.840488 1.091919 19 O 3.449552 4.228268 4.309497 4.880234 2.419391 20 H 4.174176 5.155285 5.263509 5.791664 2.568980 21 O 2.642456 1.445700 2.054977 2.009419 5.356997 22 O 3.318707 2.274732 2.431775 3.134739 5.813446 16 17 18 19 20 16 H 0.000000 17 H 1.771509 0.000000 18 H 1.762859 1.764280 0.000000 19 O 3.367583 2.640098 2.731620 0.000000 20 H 3.590161 2.855258 2.475773 0.957777 0.000000 21 O 5.503638 4.824942 6.384694 5.191970 6.064048 22 O 6.175734 5.185438 6.747912 5.210280 6.036503 21 22 21 O 0.000000 22 O 1.301038 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 -2.833473 1.272212 -1.390852 2 6 0 -2.977420 0.835921 -0.402858 3 1 0 -3.102425 1.642041 0.321081 4 1 0 -3.900739 0.253268 -0.416283 5 6 0 -1.790186 -0.052615 -0.037595 6 6 0 -0.499669 0.767548 -0.104661 7 1 0 -0.610594 1.636183 0.549660 8 1 0 -0.412754 1.148179 -1.125668 9 6 0 0.767890 0.002095 0.258465 10 1 0 0.822811 -0.919469 -0.319867 11 1 0 0.766697 -0.266436 1.315964 12 6 0 1.998183 0.836799 -0.026138 13 1 0 2.099396 1.066018 -1.086594 14 1 0 2.006771 1.760772 0.552434 15 6 0 -2.000831 -0.679607 1.338928 16 1 0 -2.019511 0.083294 2.118296 17 1 0 -1.210657 -1.392896 1.566152 18 1 0 -2.954506 -1.210469 1.370208 19 8 0 -1.638603 -1.077500 -1.019869 20 1 0 -2.418854 -1.632876 -1.009729 21 8 0 3.204416 0.155707 0.387582 22 8 0 3.531691 -0.790791 -0.442920 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5675921 0.6458308 0.6325443 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 481.0303749800 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 = 481.0160751517 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006648 -0.000782 -0.000299 Ang= -0.77 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) = -462.045665847 A.U. after 14 cycles NFock= 14 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 -0.000024997 -0.000002633 -0.000072911 2 6 -0.000071772 0.000064702 0.000058286 3 1 -0.000038685 -0.000005018 0.000050250 4 1 0.000026096 0.000079202 -0.000009403 5 6 0.000020811 0.000173063 -0.000063380 6 6 -0.000174420 -0.000118280 0.000057147 7 1 -0.000019917 -0.000033052 0.000049005 8 1 0.000049266 -0.000001295 -0.000038055 9 6 0.000020249 0.000038969 -0.000073870 10 1 -0.000009869 0.000064066 -0.000051406 11 1 -0.000029984 -0.000032580 0.000039627 12 6 -0.000041149 0.000151452 -0.000017954 13 1 0.000031892 -0.000021470 -0.000091868 14 1 -0.000040378 -0.000021564 0.000044778 15 6 0.000140018 0.000001806 -0.000043476 16 1 -0.000019099 -0.000061757 0.000012531 17 1 0.000000018 0.000044333 -0.000030154 18 1 0.000070616 0.000006703 -0.000017960 19 8 -0.000126783 -0.000284366 0.000015357 20 1 0.000127289 0.000109220 0.000107592 21 8 0.000147234 -0.000621572 0.000490642 22 8 -0.000036437 0.000470070 -0.000414777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621572 RMS 0.000145143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614576 RMS 0.000087167 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.35D-05 DEPred=-1.57D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 6.0175D-01 1.5681D-01 Trust test= 8.61D-01 RLast= 5.23D-02 DXMaxT set to 3.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00242 0.00269 0.00285 0.00333 0.00460 Eigenvalues --- 0.00774 0.01103 0.03340 0.03761 0.04334 Eigenvalues --- 0.04762 0.04911 0.04924 0.05372 0.05463 Eigenvalues --- 0.05493 0.05573 0.05579 0.06289 0.06746 Eigenvalues --- 0.08041 0.08654 0.11686 0.11926 0.12410 Eigenvalues --- 0.13745 0.15843 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16273 0.16363 0.16757 Eigenvalues --- 0.21750 0.22052 0.23126 0.26444 0.28577 Eigenvalues --- 0.28784 0.29608 0.30169 0.30920 0.33854 Eigenvalues --- 0.33953 0.33984 0.34044 0.34139 0.34167 Eigenvalues --- 0.34185 0.34240 0.34314 0.34376 0.34413 Eigenvalues --- 0.34777 0.36992 0.39147 0.53903 0.57784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.60292960D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83759 0.14997 0.01244 Iteration 1 RMS(Cart)= 0.00478029 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00007 -0.00010 0.00038 0.00027 2.05930 R2 2.06105 0.00003 -0.00008 0.00024 0.00016 2.06121 R3 2.06334 0.00006 -0.00006 0.00028 0.00021 2.06355 R4 2.88605 -0.00017 -0.00042 0.00028 -0.00014 2.88591 R5 2.89233 0.00015 0.00002 0.00028 0.00030 2.89263 R6 2.88597 -0.00005 -0.00036 0.00050 0.00014 2.88611 R7 2.69790 -0.00021 0.00017 -0.00078 -0.00061 2.69729 R8 2.06574 0.00005 -0.00006 0.00024 0.00018 2.06593 R9 2.06568 0.00003 -0.00014 0.00035 0.00021 2.06589 R10 2.88113 -0.00004 -0.00014 0.00011 -0.00004 2.88109 R11 2.05864 0.00008 -0.00014 0.00048 0.00034 2.05898 R12 2.06181 0.00003 -0.00016 0.00040 0.00024 2.06205 R13 2.86052 -0.00003 -0.00034 0.00055 0.00021 2.86073 R14 2.05915 0.00009 -0.00021 0.00063 0.00042 2.05957 R15 2.06019 0.00004 -0.00007 0.00022 0.00015 2.06034 R16 2.73198 -0.00014 0.00038 -0.00106 -0.00068 2.73130 R17 2.06126 0.00005 -0.00008 0.00028 0.00021 2.06146 R18 2.05693 0.00002 -0.00014 0.00034 0.00020 2.05713 R19 2.06343 0.00006 -0.00009 0.00034 0.00025 2.06367 R20 1.80994 0.00017 -0.00009 0.00044 0.00035 1.81029 R21 2.45861 0.00061 0.00039 0.00013 0.00052 2.45913 A1 1.89764 0.00005 0.00007 0.00017 0.00024 1.89789 A2 1.89045 0.00003 0.00011 -0.00013 -0.00002 1.89043 A3 1.92530 -0.00001 -0.00014 0.00018 0.00005 1.92535 A4 1.88142 0.00006 0.00006 0.00023 0.00028 1.88170 A5 1.93945 -0.00006 -0.00014 0.00001 -0.00013 1.93932 A6 1.92821 -0.00005 0.00005 -0.00045 -0.00040 1.92781 A7 1.91051 -0.00002 -0.00002 -0.00002 -0.00004 1.91047 A8 1.92539 -0.00011 -0.00017 -0.00030 -0.00047 1.92492 A9 1.91308 0.00003 -0.00032 0.00033 0.00001 1.91309 A10 1.95605 0.00016 0.00046 0.00022 0.00067 1.95672 A11 1.83901 -0.00004 0.00021 -0.00047 -0.00026 1.83875 A12 1.91779 -0.00001 -0.00016 0.00026 0.00010 1.91789 A13 1.89022 0.00002 0.00008 0.00037 0.00045 1.89067 A14 1.86979 -0.00008 -0.00006 -0.00071 -0.00078 1.86902 A15 2.00593 0.00007 0.00027 -0.00043 -0.00016 2.00577 A16 1.86550 0.00002 0.00003 0.00006 0.00009 1.86559 A17 1.91851 -0.00002 -0.00004 0.00042 0.00038 1.91889 A18 1.90835 -0.00001 -0.00029 0.00029 0.00000 1.90835 A19 1.91791 0.00004 -0.00002 0.00019 0.00018 1.91809 A20 1.93211 0.00004 0.00014 -0.00012 0.00002 1.93213 A21 1.93274 -0.00010 -0.00011 -0.00033 -0.00043 1.93231 A22 1.88220 0.00000 0.00015 0.00001 0.00016 1.88236 A23 1.90254 0.00002 -0.00005 0.00006 0.00001 1.90255 A24 1.89530 0.00002 -0.00012 0.00019 0.00008 1.89538 A25 1.95462 -0.00005 0.00015 -0.00053 -0.00037 1.95425 A26 1.95408 0.00006 0.00004 0.00029 0.00033 1.95441 A27 1.94394 -0.00003 -0.00034 0.00044 0.00010 1.94404 A28 1.91502 0.00001 0.00022 -0.00026 -0.00005 1.91497 A29 1.87560 0.00006 -0.00031 0.00100 0.00069 1.87629 A30 1.81402 -0.00004 0.00023 -0.00093 -0.00070 1.81332 A31 1.93825 -0.00004 -0.00012 0.00003 -0.00009 1.93815 A32 1.93592 -0.00001 0.00017 -0.00040 -0.00024 1.93568 A33 1.92398 -0.00003 -0.00015 0.00009 -0.00006 1.92392 A34 1.89822 0.00004 0.00013 0.00002 0.00015 1.89837 A35 1.88033 0.00003 0.00002 0.00010 0.00012 1.88045 A36 1.88542 0.00002 -0.00004 0.00019 0.00015 1.88557 A37 1.89915 -0.00011 -0.00040 0.00006 -0.00034 1.89882 A38 1.94974 -0.00029 -0.00019 -0.00085 -0.00103 1.94871 D1 0.99513 -0.00005 0.00070 -0.00217 -0.00147 0.99366 D2 -3.12786 0.00006 0.00114 -0.00211 -0.00097 -3.12883 D3 -1.01386 0.00000 0.00063 -0.00177 -0.00114 -1.01500 D4 -1.11085 -0.00006 0.00079 -0.00251 -0.00172 -1.11257 D5 1.04935 0.00005 0.00124 -0.00245 -0.00121 1.04813 D6 -3.11984 -0.00001 0.00073 -0.00211 -0.00139 -3.12122 D7 3.08481 -0.00006 0.00077 -0.00250 -0.00173 3.08309 D8 -1.03818 0.00005 0.00122 -0.00244 -0.00122 -1.03940 D9 1.07582 -0.00001 0.00071 -0.00211 -0.00139 1.07443 D10 0.97455 -0.00001 0.00237 0.00414 0.00651 0.98106 D11 -1.03199 0.00000 0.00233 0.00425 0.00658 -1.02541 D12 3.12715 0.00003 0.00258 0.00468 0.00726 3.13440 D13 -1.16751 0.00004 0.00229 0.00439 0.00669 -1.16082 D14 3.10913 0.00006 0.00225 0.00450 0.00675 3.11589 D15 0.98509 0.00008 0.00249 0.00493 0.00743 0.99252 D16 3.03047 -0.00001 0.00210 0.00426 0.00636 3.03683 D17 1.02393 0.00001 0.00206 0.00437 0.00643 1.03035 D18 -1.10012 0.00003 0.00230 0.00480 0.00710 -1.09302 D19 -1.12916 -0.00002 -0.00105 -0.00294 -0.00399 -1.13315 D20 3.04096 -0.00004 -0.00124 -0.00271 -0.00395 3.03701 D21 0.95346 -0.00003 -0.00120 -0.00274 -0.00394 0.94952 D22 1.00444 -0.00002 -0.00088 -0.00303 -0.00391 1.00053 D23 -1.10862 -0.00004 -0.00107 -0.00280 -0.00387 -1.11249 D24 3.08707 -0.00003 -0.00103 -0.00284 -0.00386 3.08321 D25 3.04283 0.00002 -0.00044 -0.00332 -0.00376 3.03907 D26 0.92977 0.00000 -0.00063 -0.00309 -0.00372 0.92605 D27 -1.15773 0.00001 -0.00058 -0.00313 -0.00371 -1.16144 D28 -1.10354 -0.00002 0.00086 -0.00495 -0.00409 -1.10764 D29 3.12546 0.00002 0.00093 -0.00483 -0.00390 3.12155 D30 1.01504 -0.00014 0.00035 -0.00495 -0.00461 1.01043 D31 0.89869 -0.00003 0.00043 -0.00503 -0.00460 0.89409 D32 -1.17851 -0.00008 0.00016 -0.00509 -0.00492 -1.18343 D33 3.00155 -0.00005 0.00029 -0.00503 -0.00475 2.99680 D34 3.03614 0.00002 0.00070 -0.00452 -0.00382 3.03232 D35 0.95893 -0.00002 0.00044 -0.00458 -0.00414 0.95479 D36 -1.14419 0.00000 0.00056 -0.00452 -0.00396 -1.14815 D37 -1.20429 0.00003 0.00055 -0.00403 -0.00349 -1.20778 D38 3.00170 -0.00001 0.00028 -0.00409 -0.00381 2.99789 D39 0.89857 0.00001 0.00040 -0.00404 -0.00363 0.89494 D40 -1.10073 0.00000 -0.00027 -0.00030 -0.00057 -1.10130 D41 1.05874 0.00001 0.00017 -0.00082 -0.00066 1.05808 D42 3.08149 -0.00002 0.00026 -0.00152 -0.00126 3.08023 D43 1.01125 -0.00001 -0.00039 -0.00022 -0.00061 1.01065 D44 -3.11246 0.00000 0.00005 -0.00075 -0.00070 -3.11316 D45 -1.08971 -0.00003 0.00014 -0.00144 -0.00130 -1.09101 D46 3.05756 0.00001 -0.00030 -0.00007 -0.00037 3.05719 D47 -1.06615 0.00002 0.00013 -0.00059 -0.00046 -1.06661 D48 0.95660 -0.00001 0.00023 -0.00129 -0.00106 0.95554 D49 1.32376 -0.00006 0.00132 -0.00631 -0.00500 1.31876 D50 -0.82312 -0.00002 0.00155 -0.00660 -0.00506 -0.82817 D51 -2.85237 -0.00003 0.00133 -0.00630 -0.00497 -2.85734 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.017730 0.001800 NO RMS Displacement 0.004781 0.001200 NO Predicted change in Energy=-2.978696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.822578 -1.227278 -1.457610 2 6 0 2.979468 -0.825213 -0.456986 3 1 0 3.113523 -1.655678 0.237339 4 1 0 3.902627 -0.241965 -0.462406 5 6 0 1.797512 0.050166 -0.046004 6 6 0 0.505512 -0.766735 -0.126626 7 1 0 0.620736 -1.654986 0.500200 8 1 0 0.410208 -1.116085 -1.158134 9 6 0 -0.758096 -0.011138 0.269349 10 1 0 -0.814492 0.929477 -0.277655 11 1 0 -0.750198 0.221786 1.335360 12 6 0 -1.991691 -0.833772 -0.035945 13 1 0 -2.099356 -1.026584 -1.103216 14 1 0 -1.998782 -1.777004 0.510850 15 6 0 2.026249 0.627941 1.349127 16 1 0 2.050154 -0.161891 2.101200 17 1 0 1.241637 1.336095 1.609742 18 1 0 2.982681 1.153576 1.388064 19 8 0 1.634659 1.108939 -0.989293 20 1 0 2.414089 1.665400 -0.966270 21 8 0 -3.193884 -0.165825 0.408572 22 8 0 -3.520546 0.812934 -0.384362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089733 0.000000 3 H 1.772295 1.090747 0.000000 4 H 1.768553 1.091985 1.763778 0.000000 5 C 2.162234 1.527160 2.173033 2.165696 0.000000 6 C 2.711533 2.496600 2.779282 3.453769 1.530715 7 H 2.977258 2.677377 2.506608 3.700547 2.142589 8 H 2.433430 2.679051 3.089728 3.666758 2.126403 9 C 4.157236 3.893541 4.206538 4.723461 2.575721 10 H 4.390007 4.183925 4.730491 4.863909 2.765757 11 H 4.760798 4.268386 4.433832 5.009572 2.903179 12 C 5.035193 4.988965 5.178168 5.939284 3.890952 13 H 4.938756 5.123731 5.419128 6.086876 4.178836 14 H 5.236655 5.159999 5.121054 6.174966 4.249763 15 C 3.457420 2.506457 2.762816 2.749396 1.527264 16 H 3.794314 2.801417 2.614599 3.163881 2.172390 17 H 4.298710 3.458711 3.786576 3.723566 2.168895 18 H 3.713753 2.705518 3.038617 2.493606 2.163028 19 O 2.662401 2.415121 3.366715 2.691882 1.427345 20 H 2.962408 2.604262 3.601034 2.471369 1.958581 21 O 6.388047 6.268513 6.483237 7.150166 5.016705 22 O 6.749041 6.703655 7.105732 7.498160 5.383126 6 7 8 9 10 6 C 0.000000 7 H 1.093242 0.000000 8 H 1.093223 1.756362 0.000000 9 C 1.524608 2.157940 2.150244 0.000000 10 H 2.154612 3.056859 2.541546 1.089565 0.000000 11 H 2.165961 2.469661 3.058424 1.091189 1.762605 12 C 2.499749 2.790451 2.666108 1.513833 2.133840 13 H 2.794027 3.219430 2.511760 2.171185 2.481653 14 H 2.774619 2.622380 3.004257 2.171614 3.057667 15 C 2.536850 2.812099 3.455369 3.054000 3.287424 16 H 2.777582 2.614531 3.771361 3.356288 3.880236 17 H 2.824668 3.250103 3.790198 2.758735 2.820509 18 H 3.481127 3.775594 4.272248 4.074493 4.152513 19 O 2.353150 3.299380 2.545293 2.926436 2.556750 20 H 3.203584 4.048656 3.433513 3.794772 3.382234 21 O 3.785903 4.096013 4.043148 2.444663 2.707786 22 O 4.332543 4.901356 4.446422 2.955937 2.710664 11 12 13 14 15 11 H 0.000000 12 C 2.129785 0.000000 13 H 3.053736 1.089879 0.000000 14 H 2.496786 1.090285 1.782822 0.000000 15 C 2.806031 4.494316 5.076619 4.763124 0.000000 16 H 2.928428 4.621182 5.313606 4.640225 1.090880 17 H 2.298777 4.227413 4.909647 4.625934 1.088586 18 H 3.847779 5.542719 6.065202 5.845749 1.092049 19 O 3.446534 4.222963 4.303057 4.876576 2.419280 20 H 4.170640 5.149978 5.257064 5.788391 2.566673 21 O 2.642116 1.445343 2.055335 2.008638 5.363255 22 O 3.313869 2.273859 2.433179 3.134478 5.814305 16 17 18 19 20 16 H 0.000000 17 H 1.771777 0.000000 18 H 1.763129 1.764565 0.000000 19 O 3.367312 2.638381 2.733310 0.000000 20 H 3.588985 2.849373 2.475510 0.957962 0.000000 21 O 5.510439 4.834503 6.391415 5.185931 6.057470 22 O 6.177459 5.189271 6.749037 5.199009 6.023721 21 22 21 O 0.000000 22 O 1.301316 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 -2.827252 1.270275 -1.397080 2 6 0 -2.975813 0.834231 -0.409500 3 1 0 -3.105782 1.640433 0.313603 4 1 0 -3.898095 0.249853 -0.427641 5 6 0 -1.789391 -0.052468 -0.037502 6 6 0 -0.499300 0.769005 -0.100246 7 1 0 -0.611045 1.635282 0.557214 8 1 0 -0.412479 1.153302 -1.120008 9 6 0 0.768474 0.002675 0.260193 10 1 0 0.822089 -0.918749 -0.318821 11 1 0 0.769146 -0.266278 1.317717 12 6 0 1.998423 0.837391 -0.026446 13 1 0 2.097567 1.066476 -1.087354 14 1 0 2.008287 1.761550 0.551961 15 6 0 -2.006490 -0.677627 1.338935 16 1 0 -2.025805 0.086204 2.117529 17 1 0 -1.218812 -1.392809 1.569369 18 1 0 -2.961790 -1.205989 1.367333 19 8 0 -1.632194 -1.078352 -1.017383 20 1 0 -2.410574 -1.636666 -1.007289 21 8 0 3.205024 0.156904 0.385948 22 8 0 3.527060 -0.793818 -0.442207 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5661658 0.6463782 0.6329907 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 481.0807935987 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 = 481.0664947791 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000615 0.000306 0.000041 Ang= 0.08 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) = -462.045668684 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.000006142 0.000024142 0.000022449 2 6 -0.000014939 0.000023877 0.000002808 3 1 -0.000028896 0.000019366 -0.000002468 4 1 -0.000018224 0.000002561 0.000002999 5 6 -0.000007362 0.000030987 0.000039122 6 6 -0.000055923 -0.000074865 -0.000004147 7 1 -0.000008822 0.000025116 -0.000012893 8 1 -0.000008717 0.000006415 0.000023925 9 6 0.000017200 0.000049510 -0.000009700 10 1 0.000002433 -0.000082275 0.000020573 11 1 -0.000014483 -0.000020637 -0.000022313 12 6 0.000072406 -0.000016326 0.000043286 13 1 0.000001121 0.000015447 0.000046461 14 1 0.000040036 -0.000006425 -0.000007944 15 6 0.000027360 -0.000013045 -0.000013927 16 1 0.000001378 0.000013473 -0.000033103 17 1 -0.000003772 -0.000017020 -0.000013155 18 1 -0.000013994 -0.000012098 -0.000010237 19 8 0.000106454 -0.000028831 -0.000080157 20 1 -0.000029710 0.000012385 0.000049742 21 8 0.000060678 -0.000321057 0.000203544 22 8 -0.000130365 0.000369300 -0.000244864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369300 RMS 0.000080336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459560 RMS 0.000051407 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= -2.84D-06 DEPred=-2.98D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 6.0175D-01 8.8188D-02 Trust test= 9.52D-01 RLast= 2.94D-02 DXMaxT set to 3.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00280 0.00284 0.00403 0.00457 Eigenvalues --- 0.00624 0.01042 0.03449 0.03764 0.04355 Eigenvalues --- 0.04763 0.04908 0.04966 0.05375 0.05464 Eigenvalues --- 0.05492 0.05575 0.05582 0.06325 0.06699 Eigenvalues --- 0.08032 0.08682 0.11685 0.11939 0.12394 Eigenvalues --- 0.13874 0.15849 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16060 0.16207 0.16365 0.17025 Eigenvalues --- 0.21672 0.22050 0.23363 0.26470 0.28742 Eigenvalues --- 0.28830 0.29497 0.30805 0.31396 0.33932 Eigenvalues --- 0.33972 0.34042 0.34052 0.34166 0.34176 Eigenvalues --- 0.34219 0.34248 0.34318 0.34410 0.34618 Eigenvalues --- 0.35650 0.37923 0.39312 0.52568 0.57696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.89697449D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96667 0.02667 0.00266 0.00400 Iteration 1 RMS(Cart)= 0.00260821 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 -0.00003 -0.00001 0.00005 0.00004 2.05934 R2 2.06121 -0.00002 -0.00001 0.00003 0.00002 2.06124 R3 2.06355 -0.00001 -0.00001 0.00006 0.00005 2.06361 R4 2.88591 -0.00009 -0.00002 -0.00018 -0.00020 2.88572 R5 2.89263 0.00005 -0.00003 0.00032 0.00030 2.89293 R6 2.88611 -0.00007 -0.00003 -0.00004 -0.00007 2.88604 R7 2.69729 0.00000 0.00004 -0.00026 -0.00023 2.69706 R8 2.06593 -0.00003 -0.00001 0.00001 0.00000 2.06593 R9 2.06589 -0.00002 -0.00001 0.00006 0.00005 2.06594 R10 2.88109 -0.00004 -0.00001 -0.00005 -0.00006 2.88103 R11 2.05898 -0.00008 -0.00002 -0.00006 -0.00007 2.05891 R12 2.06205 -0.00003 -0.00001 0.00007 0.00005 2.06210 R13 2.86073 -0.00007 -0.00003 0.00000 -0.00003 2.86070 R14 2.05957 -0.00005 -0.00002 0.00008 0.00006 2.05963 R15 2.06034 0.00000 -0.00001 0.00009 0.00008 2.06042 R16 2.73130 0.00007 0.00005 -0.00018 -0.00013 2.73118 R17 2.06146 -0.00003 -0.00001 0.00001 0.00000 2.06147 R18 2.05713 -0.00001 -0.00001 0.00008 0.00007 2.05720 R19 2.06367 -0.00002 -0.00001 0.00007 0.00006 2.06373 R20 1.81029 -0.00002 -0.00001 0.00013 0.00012 1.81041 R21 2.45913 0.00046 0.00003 0.00076 0.00079 2.45992 A1 1.89789 0.00002 0.00000 0.00017 0.00017 1.89805 A2 1.89043 0.00000 0.00001 -0.00003 -0.00003 1.89041 A3 1.92535 0.00000 -0.00001 0.00007 0.00006 1.92541 A4 1.88170 0.00002 0.00000 0.00021 0.00021 1.88191 A5 1.93932 -0.00003 0.00000 -0.00019 -0.00020 1.93912 A6 1.92781 -0.00001 0.00001 -0.00021 -0.00020 1.92761 A7 1.91047 0.00002 0.00000 0.00007 0.00007 1.91054 A8 1.92492 0.00000 0.00002 -0.00040 -0.00038 1.92454 A9 1.91309 -0.00004 -0.00001 -0.00021 -0.00022 1.91287 A10 1.95672 -0.00003 -0.00001 -0.00002 -0.00003 1.95669 A11 1.83875 0.00004 0.00001 0.00045 0.00046 1.83920 A12 1.91789 0.00001 -0.00001 0.00015 0.00014 1.91802 A13 1.89067 0.00001 -0.00002 0.00006 0.00004 1.89071 A14 1.86902 0.00002 0.00003 -0.00001 0.00003 1.86904 A15 2.00577 -0.00003 -0.00001 -0.00023 -0.00024 2.00553 A16 1.86559 0.00000 0.00001 0.00004 0.00005 1.86564 A17 1.91889 -0.00001 -0.00001 -0.00012 -0.00013 1.91876 A18 1.90835 0.00001 0.00000 0.00028 0.00028 1.90863 A19 1.91809 0.00000 -0.00001 0.00008 0.00007 1.91816 A20 1.93213 0.00001 0.00001 0.00002 0.00003 1.93216 A21 1.93231 -0.00001 0.00000 -0.00019 -0.00019 1.93211 A22 1.88236 0.00001 0.00000 0.00020 0.00020 1.88257 A23 1.90255 0.00000 0.00000 -0.00003 -0.00003 1.90252 A24 1.89538 -0.00001 0.00000 -0.00007 -0.00008 1.89530 A25 1.95425 -0.00002 0.00003 -0.00042 -0.00039 1.95385 A26 1.95441 -0.00003 0.00001 -0.00002 -0.00001 1.95440 A27 1.94404 0.00004 -0.00004 0.00039 0.00035 1.94439 A28 1.91497 0.00001 0.00002 -0.00014 -0.00012 1.91485 A29 1.87629 -0.00002 -0.00004 0.00016 0.00012 1.87641 A30 1.81332 0.00002 0.00001 0.00009 0.00010 1.81342 A31 1.93815 -0.00002 -0.00001 -0.00011 -0.00012 1.93803 A32 1.93568 -0.00002 0.00001 -0.00020 -0.00019 1.93549 A33 1.92392 -0.00001 -0.00001 0.00000 0.00000 1.92392 A34 1.89837 0.00001 0.00000 0.00007 0.00007 1.89844 A35 1.88045 0.00001 0.00000 0.00007 0.00007 1.88052 A36 1.88557 0.00002 0.00000 0.00019 0.00019 1.88576 A37 1.89882 -0.00003 -0.00003 -0.00010 -0.00014 1.89868 A38 1.94871 0.00009 -0.00002 0.00017 0.00014 1.94885 D1 0.99366 0.00003 0.00011 0.00111 0.00122 0.99488 D2 -3.12883 0.00000 0.00011 0.00086 0.00097 -3.12786 D3 -1.01500 -0.00001 0.00010 0.00065 0.00075 -1.01425 D4 -1.11257 0.00003 0.00012 0.00098 0.00110 -1.11146 D5 1.04813 0.00000 0.00012 0.00073 0.00085 1.04898 D6 -3.12122 -0.00001 0.00011 0.00052 0.00064 -3.12059 D7 3.08309 0.00003 0.00012 0.00098 0.00110 3.08418 D8 -1.03940 0.00000 0.00012 0.00073 0.00085 -1.03855 D9 1.07443 -0.00001 0.00011 0.00052 0.00063 1.07506 D10 0.98106 0.00000 -0.00008 -0.00284 -0.00292 0.97814 D11 -1.02541 -0.00001 -0.00010 -0.00292 -0.00301 -1.02842 D12 3.13440 -0.00002 -0.00012 -0.00311 -0.00323 3.13117 D13 -1.16082 0.00001 -0.00010 -0.00236 -0.00246 -1.16329 D14 3.11589 0.00000 -0.00012 -0.00244 -0.00255 3.11333 D15 0.99252 -0.00001 -0.00014 -0.00264 -0.00277 0.98974 D16 3.03683 -0.00001 -0.00008 -0.00281 -0.00289 3.03394 D17 1.03035 -0.00002 -0.00010 -0.00288 -0.00298 1.02737 D18 -1.09302 -0.00003 -0.00012 -0.00308 -0.00320 -1.09622 D19 -1.13315 -0.00001 0.00016 -0.00041 -0.00025 -1.13340 D20 3.03701 -0.00001 0.00015 -0.00028 -0.00013 3.03689 D21 0.94952 -0.00001 0.00015 -0.00038 -0.00023 0.94929 D22 1.00053 -0.00001 0.00017 -0.00062 -0.00045 1.00008 D23 -1.11249 -0.00001 0.00016 -0.00049 -0.00033 -1.11282 D24 3.08321 -0.00001 0.00016 -0.00060 -0.00044 3.08277 D25 3.03907 0.00003 0.00016 0.00002 0.00018 3.03925 D26 0.92605 0.00003 0.00016 0.00015 0.00030 0.92635 D27 -1.16144 0.00003 0.00015 0.00004 0.00019 -1.16125 D28 -1.10764 -0.00002 0.00018 -0.00414 -0.00396 -1.11160 D29 3.12155 -0.00004 0.00017 -0.00436 -0.00419 3.11737 D30 1.01043 -0.00004 0.00019 -0.00468 -0.00449 1.00594 D31 0.89409 0.00002 0.00026 -0.00132 -0.00106 0.89302 D32 -1.18343 0.00000 0.00026 -0.00164 -0.00138 -1.18481 D33 2.99680 0.00001 0.00026 -0.00143 -0.00118 2.99563 D34 3.03232 0.00000 0.00022 -0.00151 -0.00129 3.03103 D35 0.95479 -0.00001 0.00021 -0.00182 -0.00160 0.95319 D36 -1.14815 0.00000 0.00022 -0.00162 -0.00140 -1.14956 D37 -1.20778 0.00000 0.00022 -0.00136 -0.00114 -1.20892 D38 2.99789 -0.00001 0.00022 -0.00168 -0.00146 2.99643 D39 0.89494 0.00000 0.00022 -0.00147 -0.00125 0.89368 D40 -1.10130 0.00000 -0.00002 -0.00057 -0.00059 -1.10189 D41 1.05808 -0.00002 0.00004 -0.00109 -0.00105 1.05703 D42 3.08023 0.00001 0.00003 -0.00075 -0.00071 3.07952 D43 1.01065 0.00000 -0.00003 -0.00061 -0.00064 1.01000 D44 -3.11316 -0.00002 0.00003 -0.00113 -0.00110 -3.11426 D45 -1.09101 0.00001 0.00002 -0.00079 -0.00077 -1.09178 D46 3.05719 0.00000 -0.00003 -0.00043 -0.00046 3.05674 D47 -1.06661 -0.00002 0.00003 -0.00095 -0.00092 -1.06753 D48 0.95554 0.00001 0.00003 -0.00061 -0.00058 0.95495 D49 1.31876 -0.00003 0.00027 -0.00469 -0.00442 1.31433 D50 -0.82817 -0.00001 0.00028 -0.00452 -0.00424 -0.83241 D51 -2.85734 -0.00002 0.00026 -0.00446 -0.00420 -2.86154 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000051 0.000300 YES Maximum Displacement 0.012971 0.001800 NO RMS Displacement 0.002609 0.001200 NO Predicted change in Energy=-8.106772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.824646 -1.228611 -1.456065 2 6 0 2.979822 -0.825858 -0.455428 3 1 0 3.112435 -1.655749 0.239879 4 1 0 3.902987 -0.242557 -0.459703 5 6 0 1.797392 0.049949 -0.047114 6 6 0 0.505409 -0.767274 -0.127720 7 1 0 0.621143 -1.656033 0.498291 8 1 0 0.409547 -1.115727 -1.159505 9 6 0 -0.757878 -0.012148 0.270042 10 1 0 -0.814237 0.929528 -0.275061 11 1 0 -0.749828 0.218438 1.336588 12 6 0 -1.991585 -0.834016 -0.036787 13 1 0 -2.099360 -1.023914 -1.104603 14 1 0 -1.998186 -1.778866 0.507298 15 6 0 2.024949 0.629445 1.347457 16 1 0 2.047870 -0.159509 2.100483 17 1 0 1.240110 1.338068 1.606269 18 1 0 2.981520 1.154873 1.386634 19 8 0 1.635995 1.107330 -0.992030 20 1 0 2.414012 1.665745 -0.966042 21 8 0 -3.193797 -0.167703 0.409909 22 8 0 -3.518380 0.816750 -0.377498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089754 0.000000 3 H 1.772427 1.090760 0.000000 4 H 1.768576 1.092013 1.763944 0.000000 5 C 2.162200 1.527056 2.172811 2.165484 0.000000 6 C 2.712230 2.496706 2.778687 3.453850 1.530872 7 H 2.976176 2.676217 2.504659 3.699483 2.142756 8 H 2.435856 2.680684 3.091198 3.668280 2.126577 9 C 4.158570 3.893435 4.204956 4.723270 2.575626 10 H 4.392472 4.184352 4.729437 4.864164 2.765182 11 H 4.761273 4.267571 4.430849 5.008779 2.903679 12 C 5.036480 4.989009 5.177142 5.939248 3.890738 13 H 4.940776 5.124329 5.419378 6.087249 4.178055 14 H 5.236151 5.159034 5.119093 6.174073 4.249512 15 C 3.457112 2.506010 2.762511 2.748316 1.527228 16 H 3.794125 2.800934 2.614168 3.162738 2.172276 17 H 4.298429 3.458291 3.786234 3.722571 2.168754 18 H 3.713023 2.704901 3.038384 2.492163 2.163019 19 O 2.661737 2.414753 3.366316 2.691621 1.427225 20 H 2.964126 2.605562 3.601994 2.472862 1.958429 21 O 6.389760 6.268616 6.481647 7.150257 5.016793 22 O 6.751354 6.703049 7.103669 7.497039 5.380946 6 7 8 9 10 6 C 0.000000 7 H 1.093242 0.000000 8 H 1.093247 1.756414 0.000000 9 C 1.524573 2.157812 2.150435 0.000000 10 H 2.154603 3.056717 2.542234 1.089526 0.000000 11 H 2.165975 2.468997 3.058533 1.091218 1.762728 12 C 2.499540 2.790764 2.665575 1.513817 2.133778 13 H 2.793741 3.220245 2.511187 2.170920 2.481052 14 H 2.773906 2.622222 3.002526 2.171623 3.057649 15 C 2.536921 2.813391 3.455431 3.052309 3.283838 16 H 2.777310 2.615751 3.771733 3.353275 3.875677 17 H 2.824707 3.251981 3.789519 2.756909 2.815431 18 H 3.481241 3.776471 4.272411 4.073305 4.149673 19 O 2.353592 3.299570 2.544446 2.928598 2.559159 20 H 3.203924 4.048810 3.433933 3.795275 3.382464 21 O 3.785850 4.095937 4.043006 2.444885 2.708395 22 O 4.331559 4.900746 4.446865 2.954108 2.708431 11 12 13 14 15 11 H 0.000000 12 C 2.129737 0.000000 13 H 3.053537 1.089912 0.000000 14 H 2.497068 1.090327 1.782810 0.000000 15 C 2.805072 4.493372 5.075049 4.763554 0.000000 16 H 2.924635 4.619532 5.312183 4.640164 1.090882 17 H 2.299163 4.226279 4.907122 4.627049 1.088625 18 H 3.847385 5.541983 6.063722 5.846155 1.092080 19 O 3.450325 4.223819 4.302064 4.877026 2.419268 20 H 4.172132 5.149913 5.255854 5.788226 2.564676 21 O 2.642125 1.445277 2.055391 2.008685 5.361880 22 O 3.310733 2.274251 2.435229 3.135455 5.808533 16 17 18 19 20 16 H 0.000000 17 H 1.771853 0.000000 18 H 1.763203 1.764741 0.000000 19 O 3.367218 2.638394 2.733266 0.000000 20 H 3.587365 2.846437 2.473487 0.958026 0.000000 21 O 5.507557 4.833028 6.390442 5.188259 6.058242 22 O 6.170625 5.181731 6.743530 5.199007 6.021665 21 22 21 O 0.000000 22 O 1.301734 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 -2.830372 1.274479 -1.390392 2 6 0 -2.976347 0.835271 -0.403806 3 1 0 -3.104423 1.639045 0.322350 4 1 0 -3.898537 0.250683 -0.421514 5 6 0 -1.789018 -0.052468 -0.037653 6 6 0 -0.499139 0.769708 -0.099367 7 1 0 -0.611025 1.634866 0.559541 8 1 0 -0.412650 1.155667 -1.118555 9 6 0 0.768753 0.003115 0.259951 10 1 0 0.822045 -0.917988 -0.319530 11 1 0 0.770171 -0.266148 1.317426 12 6 0 1.998424 0.838049 -0.027165 13 1 0 2.096784 1.066894 -1.088232 14 1 0 2.008076 1.762485 0.550882 15 6 0 -2.003720 -0.682780 1.336769 16 1 0 -2.021548 0.078201 2.118185 17 1 0 -1.215520 -1.398795 1.562971 18 1 0 -2.959042 -1.211182 1.364872 19 8 0 -1.633903 -1.074440 -1.021768 20 1 0 -2.410734 -1.634973 -1.009554 21 8 0 3.205511 0.158307 0.384802 22 8 0 3.525025 -0.796193 -0.440638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5651612 0.6466087 0.6330982 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 481.0903857366 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 = 481.0760833908 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001208 -0.000166 0.000009 Ang= -0.14 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) = -462.045669802 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002234 0.000015295 0.000039396 2 6 0.000020522 -0.000017390 -0.000023852 3 1 -0.000000070 0.000017982 -0.000022361 4 1 -0.000027763 -0.000026206 -0.000004160 5 6 0.000027317 -0.000067777 0.000087655 6 6 0.000022559 0.000013654 0.000002507 7 1 0.000001806 0.000032347 -0.000020680 8 1 -0.000001113 0.000016831 0.000038373 9 6 -0.000017511 0.000006830 0.000007405 10 1 0.000001083 -0.000053696 0.000018787 11 1 -0.000002597 -0.000014421 -0.000045875 12 6 0.000081364 0.000002470 -0.000044153 13 1 -0.000014951 0.000006531 0.000054369 14 1 0.000011031 0.000031691 -0.000012110 15 6 -0.000029199 0.000019128 -0.000010357 16 1 0.000002635 0.000027365 -0.000025487 17 1 0.000028356 -0.000022576 0.000007076 18 1 -0.000033659 -0.000019319 -0.000004407 19 8 0.000072412 0.000054096 -0.000080831 20 1 -0.000084649 -0.000025734 0.000031112 21 8 -0.000054776 -0.000039172 0.000042804 22 8 -0.000005032 0.000042071 -0.000035210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087655 RMS 0.000034793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082615 RMS 0.000021492 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= -1.12D-06 DEPred=-8.11D-07 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 6.0175D-01 4.4107D-02 Trust test= 1.38D+00 RLast= 1.47D-02 DXMaxT set to 3.58D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00276 0.00288 0.00399 0.00425 Eigenvalues --- 0.00505 0.00994 0.03454 0.03766 0.04408 Eigenvalues --- 0.04776 0.04900 0.04965 0.05385 0.05474 Eigenvalues --- 0.05508 0.05573 0.05584 0.06542 0.06812 Eigenvalues --- 0.08033 0.08681 0.11735 0.11942 0.12443 Eigenvalues --- 0.13993 0.15923 0.15992 0.16000 0.16000 Eigenvalues --- 0.16011 0.16052 0.16353 0.16472 0.17046 Eigenvalues --- 0.21571 0.22155 0.23873 0.26401 0.28755 Eigenvalues --- 0.28847 0.29784 0.30883 0.31472 0.33926 Eigenvalues --- 0.33972 0.34044 0.34109 0.34167 0.34173 Eigenvalues --- 0.34228 0.34305 0.34375 0.34484 0.34592 Eigenvalues --- 0.36379 0.38166 0.40011 0.54973 0.56569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.06296863D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25873 -0.20617 -0.04764 -0.00652 0.00160 Iteration 1 RMS(Cart)= 0.00116950 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000207 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 2.05934 -0.00004 0.00003 -0.00011 -0.00008 2.05925 R2 2.06124 -0.00003 0.00002 -0.00008 -0.00006 2.06118 R3 2.06361 -0.00004 0.00003 -0.00011 -0.00008 2.06352 R4 2.88572 0.00001 -0.00005 0.00007 0.00002 2.88574 R5 2.89293 -0.00004 0.00008 -0.00013 -0.00005 2.89288 R6 2.88604 -0.00003 -0.00001 -0.00007 -0.00007 2.88597 R7 2.69706 0.00006 -0.00009 0.00009 0.00000 2.69706 R8 2.06593 -0.00004 0.00001 -0.00012 -0.00010 2.06582 R9 2.06594 -0.00004 0.00003 -0.00011 -0.00009 2.06585 R10 2.88103 -0.00001 -0.00002 -0.00001 -0.00003 2.88099 R11 2.05891 -0.00006 0.00000 -0.00016 -0.00015 2.05876 R12 2.06210 -0.00005 0.00003 -0.00013 -0.00010 2.06200 R13 2.86070 -0.00004 0.00001 -0.00010 -0.00008 2.86062 R14 2.05963 -0.00005 0.00004 -0.00013 -0.00008 2.05955 R15 2.06042 -0.00003 0.00003 -0.00010 -0.00007 2.06035 R16 2.73118 0.00005 -0.00007 0.00006 -0.00001 2.73117 R17 2.06147 -0.00004 0.00002 -0.00011 -0.00009 2.06138 R18 2.05720 -0.00003 0.00004 -0.00009 -0.00005 2.05715 R19 2.06373 -0.00004 0.00003 -0.00011 -0.00008 2.06365 R20 1.81041 -0.00008 0.00005 -0.00015 -0.00009 1.81031 R21 2.45992 0.00005 0.00024 0.00008 0.00032 2.46024 A1 1.89805 0.00000 0.00006 -0.00005 0.00001 1.89806 A2 1.89041 0.00000 -0.00001 -0.00006 -0.00007 1.89034 A3 1.92541 -0.00001 0.00002 -0.00008 -0.00006 1.92534 A4 1.88191 -0.00001 0.00007 0.00002 0.00009 1.88200 A5 1.93912 0.00001 -0.00005 0.00008 0.00003 1.93915 A6 1.92761 0.00001 -0.00008 0.00008 0.00001 1.92762 A7 1.91054 0.00000 0.00002 0.00000 0.00002 1.91056 A8 1.92454 0.00002 -0.00011 0.00021 0.00010 1.92464 A9 1.91287 -0.00001 -0.00004 0.00001 -0.00003 1.91284 A10 1.95669 -0.00001 0.00001 -0.00009 -0.00008 1.95661 A11 1.83920 0.00000 0.00009 -0.00018 -0.00009 1.83912 A12 1.91802 0.00000 0.00004 0.00003 0.00007 1.91809 A13 1.89071 -0.00001 0.00003 -0.00004 -0.00001 1.89070 A14 1.86904 0.00000 -0.00003 -0.00007 -0.00010 1.86894 A15 2.00553 0.00002 -0.00009 0.00010 0.00001 2.00554 A16 1.86564 0.00000 0.00002 0.00001 0.00003 1.86567 A17 1.91876 0.00000 -0.00001 0.00005 0.00004 1.91880 A18 1.90863 -0.00001 0.00009 -0.00006 0.00003 1.90866 A19 1.91816 0.00000 0.00003 0.00000 0.00003 1.91819 A20 1.93216 -0.00001 0.00001 -0.00004 -0.00004 1.93212 A21 1.93211 0.00002 -0.00008 0.00007 -0.00001 1.93211 A22 1.88257 0.00001 0.00006 0.00007 0.00013 1.88269 A23 1.90252 -0.00001 0.00000 -0.00006 -0.00006 1.90246 A24 1.89530 -0.00001 -0.00001 -0.00004 -0.00005 1.89525 A25 1.95385 0.00001 -0.00012 0.00008 -0.00004 1.95382 A26 1.95440 -0.00002 0.00002 -0.00018 -0.00016 1.95424 A27 1.94439 0.00004 0.00009 0.00032 0.00042 1.94481 A28 1.91485 0.00000 -0.00003 -0.00007 -0.00010 1.91475 A29 1.87641 -0.00003 0.00008 -0.00008 0.00000 1.87641 A30 1.81342 -0.00001 -0.00003 -0.00009 -0.00012 1.81330 A31 1.93803 0.00000 -0.00003 -0.00004 -0.00008 1.93796 A32 1.93549 0.00003 -0.00007 0.00019 0.00012 1.93561 A33 1.92392 -0.00001 0.00000 -0.00006 -0.00006 1.92386 A34 1.89844 -0.00001 0.00002 -0.00005 -0.00003 1.89841 A35 1.88052 0.00000 0.00003 -0.00006 -0.00003 1.88049 A36 1.88576 0.00000 0.00006 0.00001 0.00007 1.88583 A37 1.89868 -0.00001 -0.00006 0.00000 -0.00005 1.89863 A38 1.94885 -0.00002 -0.00004 -0.00007 -0.00011 1.94874 D1 0.99488 0.00000 0.00023 -0.00039 -0.00016 0.99472 D2 -3.12786 0.00000 0.00018 -0.00036 -0.00018 -3.12804 D3 -1.01425 0.00000 0.00014 -0.00018 -0.00005 -1.01429 D4 -1.11146 0.00000 0.00019 -0.00033 -0.00015 -1.11161 D5 1.04898 0.00000 0.00013 -0.00030 -0.00017 1.04882 D6 -3.12059 0.00001 0.00009 -0.00012 -0.00003 -3.12062 D7 3.08418 0.00000 0.00019 -0.00046 -0.00028 3.08391 D8 -1.03855 -0.00001 0.00013 -0.00043 -0.00030 -1.03885 D9 1.07506 0.00000 0.00009 -0.00026 -0.00017 1.07489 D10 0.97814 0.00001 -0.00046 -0.00004 -0.00050 0.97764 D11 -1.02842 0.00001 -0.00049 0.00001 -0.00048 -1.02890 D12 3.13117 0.00001 -0.00052 0.00007 -0.00045 3.13072 D13 -1.16329 -0.00001 -0.00034 -0.00025 -0.00059 -1.16387 D14 3.11333 -0.00001 -0.00037 -0.00020 -0.00057 3.11277 D15 0.98974 -0.00001 -0.00040 -0.00014 -0.00054 0.98921 D16 3.03394 0.00000 -0.00045 -0.00012 -0.00058 3.03336 D17 1.02737 0.00000 -0.00048 -0.00007 -0.00055 1.02682 D18 -1.09622 0.00000 -0.00051 -0.00001 -0.00052 -1.09674 D19 -1.13340 0.00001 -0.00021 0.00051 0.00031 -1.13310 D20 3.03689 0.00000 -0.00016 0.00047 0.00031 3.03719 D21 0.94929 0.00000 -0.00019 0.00037 0.00018 0.94947 D22 1.00008 0.00001 -0.00026 0.00060 0.00034 1.00042 D23 -1.11282 0.00001 -0.00021 0.00056 0.00035 -1.11247 D24 3.08277 0.00000 -0.00024 0.00046 0.00022 3.08299 D25 3.03925 0.00000 -0.00011 0.00034 0.00023 3.03948 D26 0.92635 0.00000 -0.00007 0.00030 0.00024 0.92659 D27 -1.16125 -0.00001 -0.00010 0.00020 0.00011 -1.16114 D28 -1.11160 -0.00003 -0.00126 -0.00337 -0.00463 -1.11623 D29 3.11737 -0.00003 -0.00131 -0.00327 -0.00459 3.11278 D30 1.00594 -0.00001 -0.00140 -0.00308 -0.00448 1.00146 D31 0.89302 0.00000 -0.00048 -0.00042 -0.00090 0.89212 D32 -1.18481 0.00000 -0.00057 -0.00048 -0.00106 -1.18587 D33 2.99563 0.00000 -0.00051 -0.00046 -0.00097 2.99466 D34 3.03103 0.00000 -0.00052 -0.00036 -0.00088 3.03015 D35 0.95319 0.00000 -0.00061 -0.00042 -0.00103 0.95216 D36 -1.14956 0.00000 -0.00055 -0.00039 -0.00094 -1.15050 D37 -1.20892 0.00000 -0.00045 -0.00035 -0.00080 -1.20972 D38 2.99643 0.00000 -0.00054 -0.00041 -0.00095 2.99547 D39 0.89368 0.00000 -0.00048 -0.00039 -0.00087 0.89282 D40 -1.10189 0.00000 -0.00019 -0.00036 -0.00055 -1.10244 D41 1.05703 0.00000 -0.00031 -0.00053 -0.00083 1.05620 D42 3.07952 0.00000 -0.00027 -0.00054 -0.00081 3.07870 D43 1.01000 0.00000 -0.00021 -0.00035 -0.00056 1.00945 D44 -3.11426 0.00000 -0.00032 -0.00052 -0.00084 -3.11510 D45 -1.09178 0.00000 -0.00029 -0.00054 -0.00082 -1.09260 D46 3.05674 0.00000 -0.00014 -0.00032 -0.00047 3.05627 D47 -1.06753 0.00000 -0.00026 -0.00049 -0.00075 -1.06828 D48 0.95495 0.00000 -0.00022 -0.00051 -0.00073 0.95422 D49 1.31433 0.00001 -0.00142 -0.00114 -0.00256 1.31178 D50 -0.83241 -0.00001 -0.00138 -0.00139 -0.00277 -0.83518 D51 -2.86154 0.00000 -0.00136 -0.00124 -0.00260 -2.86414 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005119 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-2.647843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.824755 -1.229836 -1.455348 2 6 0 2.979947 -0.826383 -0.455044 3 1 0 3.112631 -1.655745 0.240829 4 1 0 3.903014 -0.243013 -0.459860 5 6 0 1.797436 0.049639 -0.047382 6 6 0 0.505500 -0.767643 -0.127606 7 1 0 0.621386 -1.656229 0.498527 8 1 0 0.409583 -1.116253 -1.159285 9 6 0 -0.757757 -0.012499 0.270152 10 1 0 -0.813804 0.929405 -0.274430 11 1 0 -0.750027 0.217375 1.336801 12 6 0 -1.991480 -0.833932 -0.037554 13 1 0 -2.099187 -1.022711 -1.105532 14 1 0 -1.997889 -1.779387 0.505411 15 6 0 2.024680 0.630034 1.346823 16 1 0 2.047806 -0.158484 2.100229 17 1 0 1.239649 1.338538 1.605262 18 1 0 2.981098 1.155676 1.385727 19 8 0 1.636036 1.106332 -0.993065 20 1 0 2.412194 1.667115 -0.964446 21 8 0 -3.193957 -0.168600 0.409874 22 8 0 -3.517029 0.818761 -0.374790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089710 0.000000 3 H 1.772368 1.090727 0.000000 4 H 1.768463 1.091970 1.763940 0.000000 5 C 2.162131 1.527068 2.172819 2.165466 0.000000 6 C 2.712096 2.496708 2.778778 3.453800 1.530845 7 H 2.975613 2.675958 2.504539 3.699294 2.142685 8 H 2.435900 2.680811 3.091575 3.668215 2.126445 9 C 4.158564 3.893424 4.204881 4.723224 2.575597 10 H 4.392721 4.184251 4.729205 4.863879 2.764798 11 H 4.761258 4.267651 4.430560 5.009066 2.904078 12 C 5.036168 4.988931 5.177338 5.939073 3.890588 13 H 4.940695 5.124380 5.420006 6.086973 4.177712 14 H 5.234928 5.158443 5.118858 6.173560 4.249165 15 C 3.457080 2.506075 2.762544 2.748537 1.527189 16 H 3.793887 2.800785 2.614003 3.162752 2.172150 17 H 4.298423 3.458378 3.786221 3.722841 2.168783 18 H 3.713061 2.704996 3.038451 2.492480 2.162909 19 O 2.661661 2.414736 3.366288 2.691511 1.427223 20 H 2.967073 2.607560 3.603429 2.475023 1.958357 21 O 6.389849 6.268799 6.481762 7.150453 5.017042 22 O 6.751487 6.702510 7.103138 7.496109 5.379803 6 7 8 9 10 6 C 0.000000 7 H 1.093187 0.000000 8 H 1.093202 1.756352 0.000000 9 C 1.524557 2.157785 2.150406 0.000000 10 H 2.154551 3.056588 2.542511 1.089446 0.000000 11 H 2.165894 2.468576 3.058383 1.091166 1.762703 12 C 2.499482 2.791168 2.665162 1.513772 2.133633 13 H 2.793884 3.221159 2.511089 2.170822 2.480664 14 H 2.773317 2.622177 3.001146 2.171443 3.057410 15 C 2.536799 2.813510 3.455232 3.051889 3.282540 16 H 2.777235 2.615982 3.771674 3.352862 3.874444 17 H 2.824501 3.252036 3.789159 2.756347 2.813769 18 H 3.481080 3.776529 4.272170 4.072859 4.148324 19 O 2.353490 3.299410 2.543954 2.928779 2.559190 20 H 3.203722 4.048691 3.434465 3.793933 3.380444 21 O 3.785990 4.096064 4.042995 2.445191 2.709062 22 O 4.331111 4.900483 4.447246 2.953053 2.707350 11 12 13 14 15 11 H 0.000000 12 C 2.129625 0.000000 13 H 3.053364 1.089869 0.000000 14 H 2.497083 1.090292 1.782682 0.000000 15 C 2.805243 4.493243 5.074631 4.763858 0.000000 16 H 2.924374 4.619760 5.312376 4.640950 1.090834 17 H 2.299541 4.225951 4.906294 4.627394 1.088596 18 H 3.847609 5.541733 6.063088 5.846354 1.092039 19 O 3.451351 4.223328 4.300856 4.876291 2.419293 20 H 4.170987 5.148467 5.254296 5.786854 2.562746 21 O 2.642152 1.445272 2.055354 2.008567 5.361890 22 O 3.308702 2.274296 2.436243 3.135748 5.806040 16 17 18 19 20 16 H 0.000000 17 H 1.771774 0.000000 18 H 1.763112 1.764731 0.000000 19 O 3.367163 2.638626 2.733181 0.000000 20 H 3.585781 2.843628 2.471545 0.957976 0.000000 21 O 5.507584 4.832937 6.390407 5.188692 6.057023 22 O 6.168316 5.178490 6.740815 5.197985 6.018562 21 22 21 O 0.000000 22 O 1.301903 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 -2.830860 1.277429 -1.387014 2 6 0 -2.976558 0.835927 -0.401461 3 1 0 -3.104656 1.637962 0.326561 4 1 0 -3.898570 0.251177 -0.420441 5 6 0 -1.788933 -0.052408 -0.037670 6 6 0 -0.499237 0.770109 -0.097973 7 1 0 -0.611255 1.634011 0.562467 8 1 0 -0.412987 1.157872 -1.116448 9 6 0 0.768824 0.003115 0.259817 10 1 0 0.821815 -0.917294 -0.320642 11 1 0 0.770847 -0.267137 1.316984 12 6 0 1.998310 0.838298 -0.027134 13 1 0 2.096323 1.067750 -1.088057 14 1 0 2.007750 1.762450 0.551302 15 6 0 -2.002911 -0.685845 1.335384 16 1 0 -2.020877 0.073426 2.118393 17 1 0 -1.214361 -1.401967 1.559884 18 1 0 -2.957994 -1.214641 1.362576 19 8 0 -1.633894 -1.072056 -1.024202 20 1 0 -2.408750 -1.635189 -1.010187 21 8 0 3.205865 0.159032 0.384230 22 8 0 3.523854 -0.797104 -0.440173 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5647267 0.6467491 0.6331796 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 481.1031821048 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 = 481.0888786350 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000787 -0.000040 -0.000015 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) = -462.045670219 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.000002629 0.000005332 0.000013949 2 6 0.000006901 0.000005004 -0.000011501 3 1 0.000002723 0.000001138 -0.000006553 4 1 -0.000011075 -0.000013013 0.000000197 5 6 -0.000003370 -0.000065108 0.000082243 6 6 0.000021949 0.000023631 -0.000004568 7 1 -0.000001227 0.000002424 -0.000005880 8 1 -0.000007030 0.000001575 0.000009981 9 6 -0.000033185 -0.000007202 0.000012104 10 1 0.000009331 -0.000006328 0.000004807 11 1 -0.000001283 0.000001409 -0.000012696 12 6 0.000069412 -0.000035993 -0.000031798 13 1 -0.000015904 0.000004625 0.000019801 14 1 -0.000002367 0.000007107 -0.000002972 15 6 -0.000017837 0.000010645 -0.000030462 16 1 0.000003933 0.000008950 -0.000003409 17 1 0.000012971 -0.000008462 0.000005515 18 1 -0.000005730 -0.000001933 0.000005147 19 8 0.000045265 0.000043772 -0.000065494 20 1 -0.000038801 -0.000000124 0.000012845 21 8 -0.000053040 0.000099411 -0.000043192 22 8 0.000020991 -0.000076861 0.000051936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099411 RMS 0.000029606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094990 RMS 0.000014115 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= -4.18D-07 DEPred=-2.65D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.00D-02 DXMaxT set to 3.58D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00274 0.00289 0.00363 0.00416 Eigenvalues --- 0.00481 0.00941 0.03460 0.03766 0.04405 Eigenvalues --- 0.04785 0.04925 0.04972 0.05424 0.05477 Eigenvalues --- 0.05504 0.05565 0.05581 0.06557 0.06878 Eigenvalues --- 0.08052 0.08707 0.11753 0.11969 0.12433 Eigenvalues --- 0.13880 0.15877 0.15987 0.16000 0.16001 Eigenvalues --- 0.16039 0.16060 0.16360 0.16621 0.16991 Eigenvalues --- 0.21807 0.22465 0.23809 0.26376 0.28699 Eigenvalues --- 0.28792 0.29835 0.30544 0.31620 0.33934 Eigenvalues --- 0.33972 0.34041 0.34097 0.34166 0.34173 Eigenvalues --- 0.34235 0.34311 0.34385 0.34451 0.34628 Eigenvalues --- 0.35116 0.37833 0.39842 0.54214 0.65161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.10405051D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44730 -0.46221 -0.03213 0.03898 0.00806 Iteration 1 RMS(Cart)= 0.00071021 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000108 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 2.05925 -0.00001 -0.00006 0.00001 -0.00005 2.05920 R2 2.06118 -0.00001 -0.00004 0.00002 -0.00002 2.06115 R3 2.06352 -0.00002 -0.00005 -0.00001 -0.00006 2.06346 R4 2.88574 0.00000 0.00000 -0.00003 -0.00003 2.88571 R5 2.89288 -0.00001 -0.00004 0.00001 -0.00002 2.89285 R6 2.88597 -0.00002 -0.00005 -0.00005 -0.00010 2.88587 R7 2.69706 0.00007 0.00004 0.00012 0.00016 2.69722 R8 2.06582 -0.00001 -0.00006 0.00002 -0.00003 2.06579 R9 2.06585 -0.00001 -0.00006 0.00002 -0.00004 2.06582 R10 2.88099 0.00000 -0.00002 0.00000 -0.00002 2.88098 R11 2.05876 -0.00001 -0.00009 0.00004 -0.00005 2.05870 R12 2.06200 -0.00001 -0.00007 0.00002 -0.00005 2.06196 R13 2.86062 -0.00001 -0.00006 -0.00001 -0.00007 2.86054 R14 2.05955 -0.00002 -0.00007 0.00001 -0.00006 2.05950 R15 2.06035 -0.00001 -0.00004 0.00001 -0.00003 2.06033 R16 2.73117 0.00004 0.00005 0.00004 0.00008 2.73125 R17 2.06138 -0.00001 -0.00005 0.00002 -0.00004 2.06134 R18 2.05715 -0.00001 -0.00004 0.00000 -0.00005 2.05710 R19 2.06365 -0.00001 -0.00005 0.00003 -0.00002 2.06364 R20 1.81031 -0.00003 -0.00007 0.00000 -0.00006 1.81025 R21 2.46024 -0.00009 0.00012 -0.00015 -0.00003 2.46022 A1 1.89806 0.00000 -0.00001 0.00000 -0.00001 1.89805 A2 1.89034 0.00000 -0.00002 0.00000 -0.00002 1.89032 A3 1.92534 -0.00001 -0.00004 -0.00007 -0.00011 1.92523 A4 1.88200 -0.00001 0.00002 0.00003 0.00005 1.88205 A5 1.93915 0.00001 0.00002 0.00004 0.00005 1.93921 A6 1.92762 0.00001 0.00003 0.00001 0.00004 1.92765 A7 1.91056 -0.00001 0.00001 -0.00003 -0.00003 1.91053 A8 1.92464 0.00001 0.00006 0.00000 0.00006 1.92470 A9 1.91284 -0.00001 -0.00003 -0.00012 -0.00014 1.91270 A10 1.95661 0.00000 -0.00004 0.00011 0.00006 1.95667 A11 1.83912 0.00000 -0.00002 0.00004 0.00002 1.83914 A12 1.91809 0.00000 0.00002 -0.00001 0.00001 1.91810 A13 1.89070 -0.00001 -0.00002 0.00002 0.00000 1.89070 A14 1.86894 0.00000 -0.00001 0.00002 0.00001 1.86895 A15 2.00554 0.00002 0.00003 0.00006 0.00009 2.00563 A16 1.86567 0.00000 0.00001 -0.00005 -0.00004 1.86563 A17 1.91880 0.00000 0.00000 -0.00003 -0.00003 1.91877 A18 1.90866 -0.00001 -0.00001 -0.00003 -0.00004 1.90862 A19 1.91819 -0.00001 0.00000 -0.00006 -0.00005 1.91814 A20 1.93212 0.00000 -0.00001 0.00002 0.00001 1.93214 A21 1.93211 0.00000 0.00002 -0.00006 -0.00005 1.93206 A22 1.88269 0.00000 0.00005 -0.00003 0.00002 1.88272 A23 1.90246 0.00001 -0.00003 0.00013 0.00010 1.90255 A24 1.89525 0.00000 -0.00003 0.00000 -0.00003 1.89522 A25 1.95382 0.00002 0.00001 0.00011 0.00013 1.95394 A26 1.95424 0.00000 -0.00009 0.00008 -0.00001 1.95423 A27 1.94481 -0.00001 0.00016 -0.00011 0.00005 1.94486 A28 1.91475 0.00000 -0.00003 0.00002 -0.00001 1.91474 A29 1.87641 -0.00001 -0.00005 -0.00006 -0.00011 1.87630 A30 1.81330 0.00000 -0.00001 -0.00006 -0.00007 1.81323 A31 1.93796 0.00000 -0.00003 -0.00001 -0.00005 1.93791 A32 1.93561 0.00001 0.00008 0.00004 0.00012 1.93573 A33 1.92386 0.00000 -0.00003 0.00005 0.00002 1.92388 A34 1.89841 -0.00001 -0.00001 -0.00002 -0.00003 1.89838 A35 1.88049 -0.00001 -0.00002 -0.00006 -0.00008 1.88041 A36 1.88583 -0.00001 0.00002 0.00000 0.00002 1.88585 A37 1.89863 0.00001 -0.00002 0.00007 0.00005 1.89868 A38 1.94874 0.00000 0.00000 -0.00007 -0.00007 1.94867 D1 0.99472 0.00000 0.00001 0.00009 0.00010 0.99482 D2 -3.12804 0.00000 0.00000 0.00020 0.00021 -3.12783 D3 -1.01429 0.00000 0.00005 0.00012 0.00017 -1.01413 D4 -1.11161 0.00000 0.00003 0.00012 0.00015 -1.11146 D5 1.04882 0.00000 0.00003 0.00023 0.00026 1.04908 D6 -3.12062 0.00000 0.00007 0.00015 0.00022 -3.12041 D7 3.08391 0.00000 -0.00003 0.00006 0.00003 3.08394 D8 -1.03885 0.00000 -0.00003 0.00017 0.00014 -1.03871 D9 1.07489 0.00000 0.00001 0.00009 0.00010 1.07499 D10 0.97764 0.00000 -0.00038 -0.00035 -0.00073 0.97692 D11 -1.02890 0.00000 -0.00037 -0.00032 -0.00068 -1.02959 D12 3.13072 0.00000 -0.00037 -0.00033 -0.00070 3.13003 D13 -1.16387 -0.00001 -0.00043 -0.00040 -0.00083 -1.16471 D14 3.11277 0.00000 -0.00042 -0.00037 -0.00079 3.11197 D15 0.98921 0.00000 -0.00043 -0.00038 -0.00080 0.98840 D16 3.03336 0.00000 -0.00042 -0.00048 -0.00090 3.03247 D17 1.02682 0.00000 -0.00041 -0.00044 -0.00085 1.02596 D18 -1.09674 0.00000 -0.00041 -0.00046 -0.00087 -1.09761 D19 -1.13310 0.00000 0.00026 0.00000 0.00026 -1.13284 D20 3.03719 0.00000 0.00025 0.00000 0.00025 3.03745 D21 0.94947 0.00000 0.00020 -0.00006 0.00014 0.94961 D22 1.00042 0.00000 0.00029 0.00003 0.00032 1.00074 D23 -1.11247 0.00000 0.00028 0.00003 0.00031 -1.11216 D24 3.08299 0.00000 0.00022 -0.00002 0.00020 3.08319 D25 3.03948 0.00000 0.00025 0.00014 0.00039 3.03987 D26 0.92659 0.00000 0.00023 0.00015 0.00038 0.92697 D27 -1.16114 0.00000 0.00018 0.00009 0.00027 -1.16087 D28 -1.11623 -0.00002 -0.00178 -0.00187 -0.00365 -1.11988 D29 3.11278 -0.00001 -0.00176 -0.00180 -0.00356 3.10922 D30 1.00146 -0.00001 -0.00171 -0.00195 -0.00365 0.99781 D31 0.89212 0.00000 -0.00017 -0.00008 -0.00025 0.89188 D32 -1.18587 0.00000 -0.00023 -0.00002 -0.00025 -1.18612 D33 2.99466 0.00000 -0.00019 0.00001 -0.00019 2.99447 D34 3.03015 0.00000 -0.00017 -0.00003 -0.00020 3.02995 D35 0.95216 0.00000 -0.00023 0.00003 -0.00020 0.95196 D36 -1.15050 0.00001 -0.00020 0.00006 -0.00014 -1.15064 D37 -1.20972 -0.00001 -0.00017 -0.00012 -0.00029 -1.21001 D38 2.99547 0.00000 -0.00023 -0.00006 -0.00029 2.99519 D39 0.89282 0.00000 -0.00019 -0.00004 -0.00023 0.89259 D40 -1.10244 0.00000 -0.00022 -0.00010 -0.00032 -1.10276 D41 1.05620 0.00001 -0.00032 0.00007 -0.00025 1.05595 D42 3.07870 0.00000 -0.00028 -0.00003 -0.00031 3.07840 D43 1.00945 -0.00001 -0.00022 -0.00013 -0.00035 1.00909 D44 -3.11510 0.00000 -0.00032 0.00005 -0.00028 -3.11538 D45 -1.09260 0.00000 -0.00028 -0.00006 -0.00034 -1.09294 D46 3.05627 -0.00001 -0.00020 -0.00009 -0.00029 3.05598 D47 -1.06828 0.00000 -0.00030 0.00008 -0.00021 -1.06849 D48 0.95422 0.00000 -0.00025 -0.00002 -0.00027 0.95395 D49 1.31178 0.00001 -0.00079 0.00015 -0.00063 1.31115 D50 -0.83518 0.00000 -0.00087 0.00012 -0.00075 -0.83593 D51 -2.86414 0.00001 -0.00081 0.00015 -0.00066 -2.86480 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002650 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-1.017972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.824942 -1.230513 -1.454879 2 6 0 2.980006 -0.826861 -0.454665 3 1 0 3.112363 -1.656079 0.241423 4 1 0 3.903152 -0.243676 -0.459461 5 6 0 1.797531 0.049467 -0.047610 6 6 0 0.505533 -0.767692 -0.127848 7 1 0 0.621441 -1.656426 0.498038 8 1 0 0.409458 -1.116075 -1.159569 9 6 0 -0.757684 -0.012660 0.270213 10 1 0 -0.813619 0.929448 -0.273970 11 1 0 -0.749974 0.216747 1.336938 12 6 0 -1.991370 -0.833956 -0.037819 13 1 0 -2.099354 -1.022111 -1.105847 14 1 0 -1.997651 -1.779717 0.504585 15 6 0 2.024501 0.630492 1.346318 16 1 0 2.047645 -0.157710 2.100026 17 1 0 1.239408 1.338999 1.604454 18 1 0 2.980877 1.156196 1.385167 19 8 0 1.636596 1.105772 -0.993932 20 1 0 2.411371 1.668290 -0.963092 21 8 0 -3.193900 -0.169027 0.410214 22 8 0 -3.516687 0.819252 -0.373387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089683 0.000000 3 H 1.772332 1.090716 0.000000 4 H 1.768401 1.091936 1.763935 0.000000 5 C 2.162019 1.527053 2.172835 2.165454 0.000000 6 C 2.711986 2.496663 2.778696 3.453747 1.530832 7 H 2.975013 2.675566 2.504106 3.698958 2.142660 8 H 2.436158 2.681091 3.091937 3.668395 2.126426 9 C 4.158644 3.893417 4.204631 4.723259 2.575654 10 H 4.393075 4.184359 4.729050 4.864005 2.764726 11 H 4.761179 4.267518 4.430042 5.009053 2.904262 12 C 5.036088 4.988827 5.177060 5.938990 3.890540 13 H 4.941047 5.124652 5.420244 6.087188 4.177782 14 H 5.234360 5.158019 5.118279 6.173190 4.249028 15 C 3.456987 2.506075 2.762724 2.748515 1.527136 16 H 3.793738 2.800626 2.614027 3.162477 2.172054 17 H 4.298352 3.458411 3.786332 3.722920 2.168804 18 H 3.713026 2.705087 3.038804 2.492565 2.162870 19 O 2.661366 2.414670 3.366276 2.691458 1.427307 20 H 2.969168 2.609142 3.604674 2.476826 1.958441 21 O 6.389975 6.268802 6.481417 7.150527 5.017143 22 O 6.751845 6.702486 7.102785 7.496081 5.379555 6 7 8 9 10 6 C 0.000000 7 H 1.093168 0.000000 8 H 1.093183 1.756297 0.000000 9 C 1.524547 2.157744 2.150354 0.000000 10 H 2.154484 3.056491 2.542512 1.089418 0.000000 11 H 2.165875 2.468463 3.058307 1.091141 1.762674 12 C 2.499405 2.791125 2.664938 1.513735 2.133649 13 H 2.794038 3.221417 2.511146 2.170856 2.480669 14 H 2.773102 2.622000 3.000667 2.171391 3.057394 15 C 2.536799 2.813922 3.455189 3.051590 3.281712 16 H 2.777339 2.616596 3.771880 3.352481 3.873577 17 H 2.824463 3.252478 3.788935 2.756004 2.812673 18 H 3.481075 3.776874 4.272129 4.072613 4.147571 19 O 2.353566 3.299433 2.543601 2.929424 2.559880 20 H 3.203726 4.048764 3.434959 3.793355 3.379546 21 O 3.785989 4.095960 4.042933 2.445240 2.709334 22 O 4.330928 4.900251 4.447267 2.952693 2.707140 11 12 13 14 15 11 H 0.000000 12 C 2.129553 0.000000 13 H 3.053326 1.089839 0.000000 14 H 2.497074 1.090278 1.782639 0.000000 15 C 2.805171 4.493069 5.074485 4.763962 0.000000 16 H 2.923900 4.619668 5.312478 4.641202 1.090813 17 H 2.299707 4.225721 4.905905 4.627597 1.088571 18 H 3.847614 5.541555 6.062913 5.846430 1.092029 19 O 3.452395 4.223604 4.300899 4.876407 2.419325 20 H 4.170278 5.147960 5.254072 5.786389 2.561263 21 O 2.642047 1.445317 2.055292 2.008542 5.361644 22 O 3.308009 2.274267 2.436380 3.135753 5.804979 16 17 18 19 20 16 H 0.000000 17 H 1.771716 0.000000 18 H 1.763035 1.764714 0.000000 19 O 3.367183 2.638894 2.733083 0.000000 20 H 3.584587 2.841517 2.469999 0.957943 0.000000 21 O 5.507212 4.832656 6.390196 5.189453 6.056464 22 O 6.167173 5.177106 6.739761 5.198412 6.017515 21 22 21 O 0.000000 22 O 1.301890 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 -2.831219 1.279211 -1.384874 2 6 0 -2.976607 0.836585 -0.399809 3 1 0 -3.104280 1.637782 0.329193 4 1 0 -3.898679 0.252005 -0.419152 5 6 0 -1.788930 -0.052330 -0.037669 6 6 0 -0.499212 0.770166 -0.097440 7 1 0 -0.611172 1.633603 0.563588 8 1 0 -0.412990 1.158661 -1.115618 9 6 0 0.768900 0.002981 0.259724 10 1 0 0.821718 -0.917101 -0.321215 11 1 0 0.771131 -0.267797 1.316731 12 6 0 1.998269 0.838352 -0.026982 13 1 0 2.096372 1.068181 -1.087785 14 1 0 2.007641 1.762291 0.551770 15 6 0 -2.002380 -0.687680 1.334524 16 1 0 -2.020255 0.070528 2.118535 17 1 0 -1.213707 -1.403976 1.557914 18 1 0 -2.957398 -1.216595 1.361322 19 8 0 -1.634492 -1.070637 -1.025802 20 1 0 -2.407921 -1.635627 -1.010045 21 8 0 3.205974 0.159124 0.384160 22 8 0 3.523583 -0.797188 -0.440164 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5645613 0.6467741 0.6331844 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 481.1053694274 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 = 481.0910654774 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000500 -0.000032 0.000004 Ang= -0.06 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) = -462.045670412 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.000001677 -0.000002335 -0.000001205 2 6 0.000004245 -0.000000156 -0.000004330 3 1 0.000003638 -0.000005079 0.000002042 4 1 -0.000000165 -0.000001526 -0.000000071 5 6 -0.000000206 -0.000026264 0.000036977 6 6 0.000016469 0.000025512 -0.000000869 7 1 0.000001990 -0.000005866 0.000002046 8 1 -0.000000211 -0.000001900 -0.000003000 9 6 -0.000016200 -0.000013406 0.000006203 10 1 0.000000735 0.000010269 -0.000004323 11 1 0.000000184 0.000005239 0.000003644 12 6 0.000029203 -0.000033254 -0.000010942 13 1 -0.000004303 0.000002431 -0.000000523 14 1 0.000000547 -0.000002349 -0.000000003 15 6 -0.000008039 0.000001394 -0.000021674 16 1 0.000001247 -0.000000269 0.000006307 17 1 -0.000002179 0.000002946 0.000004195 18 1 0.000003962 0.000002160 0.000002755 19 8 -0.000004142 0.000006703 -0.000029935 20 1 -0.000004904 0.000007109 0.000009152 21 8 -0.000028848 0.000094745 -0.000043281 22 8 0.000008655 -0.000066105 0.000046833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094745 RMS 0.000019831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080711 RMS 0.000009814 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.93D-07 DEPred=-1.02D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.00D-03 DXMaxT set to 3.58D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00272 0.00289 0.00315 0.00410 Eigenvalues --- 0.00471 0.00811 0.03466 0.03769 0.04382 Eigenvalues --- 0.04772 0.04921 0.04966 0.05394 0.05475 Eigenvalues --- 0.05508 0.05560 0.05583 0.06541 0.06960 Eigenvalues --- 0.08044 0.08725 0.11744 0.11951 0.12417 Eigenvalues --- 0.13790 0.15840 0.15987 0.16000 0.16005 Eigenvalues --- 0.16066 0.16092 0.16360 0.16457 0.17030 Eigenvalues --- 0.21829 0.22416 0.23906 0.26890 0.28546 Eigenvalues --- 0.28780 0.29848 0.30517 0.31637 0.33934 Eigenvalues --- 0.33974 0.34015 0.34097 0.34169 0.34177 Eigenvalues --- 0.34223 0.34314 0.34353 0.34472 0.34641 Eigenvalues --- 0.37078 0.37902 0.39328 0.53685 0.63812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.95746574D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64850 -0.68087 -0.07664 0.09887 0.01015 Iteration 1 RMS(Cart)= 0.00040493 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 -0.00004 0.00003 -0.00001 2.05919 R2 2.06115 0.00001 -0.00002 0.00003 0.00001 2.06116 R3 2.06346 0.00000 -0.00005 0.00002 -0.00003 2.06343 R4 2.88571 0.00001 0.00000 0.00001 0.00001 2.88573 R5 2.89285 -0.00002 -0.00005 -0.00004 -0.00009 2.89277 R6 2.88587 -0.00001 -0.00006 -0.00004 -0.00010 2.88577 R7 2.69722 0.00002 0.00013 0.00000 0.00013 2.69735 R8 2.06579 0.00001 -0.00002 0.00003 0.00001 2.06579 R9 2.06582 0.00000 -0.00003 0.00002 0.00000 2.06581 R10 2.88098 0.00001 0.00000 0.00002 0.00002 2.88100 R11 2.05870 0.00001 -0.00003 0.00004 0.00001 2.05871 R12 2.06196 0.00000 -0.00004 0.00003 0.00000 2.06196 R13 2.86054 0.00000 -0.00004 -0.00001 -0.00006 2.86049 R14 2.05950 0.00000 -0.00005 0.00002 -0.00003 2.05947 R15 2.06033 0.00000 -0.00003 0.00002 0.00000 2.06032 R16 2.73125 0.00003 0.00008 0.00009 0.00017 2.73142 R17 2.06134 0.00001 -0.00002 0.00003 0.00000 2.06134 R18 2.05710 0.00000 -0.00004 0.00004 0.00000 2.05710 R19 2.06364 0.00000 -0.00002 0.00003 0.00001 2.06364 R20 1.81025 0.00000 -0.00005 0.00003 -0.00002 1.81023 R21 2.46022 -0.00008 -0.00012 -0.00001 -0.00012 2.46009 A1 1.89805 0.00000 -0.00003 0.00001 -0.00001 1.89803 A2 1.89032 0.00000 -0.00001 0.00000 -0.00001 1.89031 A3 1.92523 0.00000 -0.00008 0.00000 -0.00008 1.92516 A4 1.88205 0.00000 0.00000 0.00002 0.00003 1.88208 A5 1.93921 0.00001 0.00006 0.00000 0.00006 1.93926 A6 1.92765 0.00000 0.00005 -0.00003 0.00002 1.92767 A7 1.91053 0.00000 -0.00002 0.00004 0.00002 1.91055 A8 1.92470 0.00000 0.00008 0.00001 0.00010 1.92480 A9 1.91270 0.00000 -0.00007 0.00000 -0.00007 1.91263 A10 1.95667 0.00000 0.00004 0.00000 0.00004 1.95672 A11 1.83914 0.00000 -0.00003 -0.00006 -0.00009 1.83905 A12 1.91810 0.00000 -0.00001 0.00000 -0.00001 1.91809 A13 1.89070 0.00000 -0.00001 0.00000 -0.00001 1.89069 A14 1.86895 0.00000 0.00001 -0.00002 -0.00001 1.86894 A15 2.00563 0.00000 0.00009 -0.00004 0.00005 2.00568 A16 1.86563 0.00000 -0.00003 0.00001 -0.00003 1.86560 A17 1.91877 0.00000 -0.00001 0.00003 0.00002 1.91879 A18 1.90862 0.00000 -0.00006 0.00003 -0.00003 1.90859 A19 1.91814 0.00000 -0.00004 0.00000 -0.00005 1.91809 A20 1.93214 0.00000 0.00000 0.00002 0.00002 1.93216 A21 1.93206 0.00001 0.00000 0.00002 0.00002 1.93208 A22 1.88272 0.00000 -0.00001 -0.00001 -0.00002 1.88270 A23 1.90255 0.00000 0.00007 -0.00003 0.00004 1.90259 A24 1.89522 0.00000 -0.00001 0.00000 -0.00001 1.89521 A25 1.95394 0.00001 0.00013 -0.00003 0.00011 1.95405 A26 1.95423 0.00000 0.00000 -0.00001 -0.00001 1.95422 A27 1.94486 -0.00002 -0.00002 -0.00008 -0.00010 1.94476 A28 1.91474 0.00000 0.00001 0.00002 0.00003 1.91477 A29 1.87630 0.00000 -0.00009 0.00000 -0.00009 1.87621 A30 1.81323 0.00001 -0.00005 0.00010 0.00005 1.81329 A31 1.93791 0.00000 -0.00001 0.00000 -0.00001 1.93790 A32 1.93573 0.00000 0.00010 -0.00001 0.00009 1.93582 A33 1.92388 0.00000 0.00002 0.00000 0.00001 1.92389 A34 1.89838 0.00000 -0.00003 -0.00001 -0.00004 1.89834 A35 1.88041 0.00000 -0.00006 -0.00001 -0.00007 1.88034 A36 1.88585 0.00000 -0.00001 0.00003 0.00001 1.88586 A37 1.89868 0.00000 0.00005 -0.00009 -0.00004 1.89864 A38 1.94867 0.00002 -0.00005 0.00014 0.00009 1.94876 D1 0.99482 0.00000 -0.00005 -0.00002 -0.00007 0.99475 D2 -3.12783 0.00000 0.00004 0.00001 0.00006 -3.12777 D3 -1.01413 0.00000 0.00004 0.00002 0.00006 -1.01406 D4 -1.11146 0.00000 0.00000 -0.00004 -0.00004 -1.11150 D5 1.04908 0.00000 0.00009 0.00000 0.00009 1.04917 D6 -3.12041 0.00000 0.00009 0.00001 0.00010 -3.12031 D7 3.08394 0.00000 -0.00007 -0.00005 -0.00012 3.08382 D8 -1.03871 0.00000 0.00002 -0.00001 0.00001 -1.03870 D9 1.07499 0.00000 0.00001 0.00000 0.00001 1.07500 D10 0.97692 0.00000 -0.00020 0.00010 -0.00010 0.97681 D11 -1.02959 0.00000 -0.00017 0.00011 -0.00006 -1.02965 D12 3.13003 0.00000 -0.00016 0.00011 -0.00005 3.12998 D13 -1.16471 0.00000 -0.00032 0.00005 -0.00027 -1.16497 D14 3.11197 0.00000 -0.00028 0.00006 -0.00023 3.11175 D15 0.98840 0.00000 -0.00028 0.00006 -0.00022 0.98819 D16 3.03247 0.00000 -0.00031 0.00009 -0.00022 3.03224 D17 1.02596 0.00000 -0.00028 0.00009 -0.00018 1.02578 D18 -1.09761 0.00000 -0.00027 0.00010 -0.00017 -1.09778 D19 -1.13284 0.00000 0.00023 -0.00010 0.00012 -1.13271 D20 3.03745 0.00000 0.00021 -0.00009 0.00012 3.03757 D21 0.94961 0.00000 0.00015 -0.00011 0.00004 0.94965 D22 1.00074 0.00000 0.00028 -0.00004 0.00025 1.00099 D23 -1.11216 0.00000 0.00026 -0.00002 0.00025 -1.11192 D24 3.08319 0.00000 0.00021 -0.00005 0.00016 3.08335 D25 3.03987 0.00000 0.00027 -0.00011 0.00016 3.04003 D26 0.92697 0.00000 0.00025 -0.00009 0.00015 0.92712 D27 -1.16087 0.00000 0.00019 -0.00012 0.00007 -1.16080 D28 -1.11988 -0.00001 -0.00174 -0.00088 -0.00262 -1.12250 D29 3.10922 -0.00001 -0.00166 -0.00090 -0.00256 3.10666 D30 0.99781 -0.00001 -0.00169 -0.00086 -0.00255 0.99525 D31 0.89188 0.00000 0.00003 0.00012 0.00015 0.89203 D32 -1.18612 0.00000 0.00007 0.00011 0.00019 -1.18593 D33 2.99447 0.00000 0.00009 0.00009 0.00018 2.99465 D34 3.02995 0.00000 0.00008 0.00011 0.00019 3.03014 D35 0.95196 0.00000 0.00012 0.00011 0.00023 0.95219 D36 -1.15064 0.00000 0.00013 0.00008 0.00022 -1.15042 D37 -1.21001 0.00000 0.00000 0.00015 0.00015 -1.20986 D38 2.99519 0.00000 0.00004 0.00015 0.00019 2.99537 D39 0.89259 0.00000 0.00005 0.00012 0.00018 0.89276 D40 -1.10276 0.00000 -0.00012 0.00007 -0.00005 -1.10281 D41 1.05595 0.00000 -0.00001 0.00008 0.00007 1.05602 D42 3.07840 0.00000 -0.00008 0.00015 0.00007 3.07846 D43 1.00909 0.00000 -0.00013 0.00006 -0.00007 1.00902 D44 -3.11538 0.00000 -0.00003 0.00007 0.00005 -3.11533 D45 -1.09294 0.00000 -0.00010 0.00014 0.00004 -1.09289 D46 3.05598 0.00000 -0.00012 0.00003 -0.00008 3.05590 D47 -1.06849 0.00000 -0.00001 0.00004 0.00003 -1.06846 D48 0.95395 0.00000 -0.00008 0.00011 0.00003 0.95398 D49 1.31115 0.00001 0.00021 0.00050 0.00070 1.31185 D50 -0.83593 0.00001 0.00011 0.00058 0.00069 -0.83524 D51 -2.86480 0.00000 0.00016 0.00051 0.00067 -2.86413 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-4.651656D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.824904 -1.230772 -1.454853 2 6 0 2.980064 -0.827116 -0.454661 3 1 0 3.112400 -1.656346 0.241424 4 1 0 3.903233 -0.243997 -0.459542 5 6 0 1.797636 0.049310 -0.047652 6 6 0 0.505600 -0.767698 -0.127932 7 1 0 0.621446 -1.656495 0.497881 8 1 0 0.409503 -1.116015 -1.159671 9 6 0 -0.757600 -0.012618 0.270137 10 1 0 -0.813512 0.929442 -0.274142 11 1 0 -0.749840 0.216917 1.336833 12 6 0 -1.991300 -0.833906 -0.037718 13 1 0 -2.099486 -1.022181 -1.105691 14 1 0 -1.997583 -1.779579 0.504835 15 6 0 2.024539 0.630516 1.346157 16 1 0 2.047770 -0.157598 2.099957 17 1 0 1.239412 1.338986 1.604288 18 1 0 2.980898 1.156261 1.384976 19 8 0 1.636784 1.105542 -0.994175 20 1 0 2.410570 1.669311 -0.961720 21 8 0 -3.193787 -0.168720 0.410331 22 8 0 -3.517066 0.818916 -0.373769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089677 0.000000 3 H 1.772322 1.090720 0.000000 4 H 1.768378 1.091921 1.763945 0.000000 5 C 2.161967 1.527061 2.172886 2.165461 0.000000 6 C 2.711886 2.496649 2.778763 3.453714 1.530786 7 H 2.974834 2.675498 2.504121 3.698910 2.142616 8 H 2.436075 2.681098 3.092034 3.668343 2.126378 9 C 4.158584 3.893440 4.204707 4.723275 2.575666 10 H 4.393025 4.184412 4.729153 4.864053 2.764783 11 H 4.761103 4.267510 4.430116 5.009041 2.904225 12 C 5.036029 4.988822 5.177072 5.938977 3.890528 13 H 4.941157 5.124814 5.420391 6.087340 4.177930 14 H 5.234305 5.157983 5.118251 6.173141 4.248972 15 C 3.456969 2.506126 2.762900 2.748602 1.527085 16 H 3.793719 2.800624 2.614158 3.162473 2.172003 17 H 4.298346 3.458488 3.786488 3.723059 2.168820 18 H 3.713070 2.705189 3.039040 2.492723 2.162839 19 O 2.661242 2.414672 3.366329 2.691445 1.427377 20 H 2.970746 2.610283 3.605567 2.478098 1.958472 21 O 6.389953 6.268823 6.481478 7.150527 5.017130 22 O 6.752077 6.702885 7.103182 7.496531 5.380028 6 7 8 9 10 6 C 0.000000 7 H 1.093171 0.000000 8 H 1.093181 1.756280 0.000000 9 C 1.524558 2.157769 2.150341 0.000000 10 H 2.154464 3.056501 2.542405 1.089423 0.000000 11 H 2.165902 2.468590 3.058319 1.091140 1.762665 12 C 2.499406 2.791050 2.664999 1.513705 2.133654 13 H 2.794145 3.221377 2.511323 2.170893 2.480733 14 H 2.773125 2.621929 3.000827 2.171357 3.057389 15 C 2.536754 2.814012 3.455125 3.051515 3.281655 16 H 2.777408 2.616818 3.771956 3.352516 3.873621 17 H 2.824391 3.252526 3.788832 2.755876 2.812601 18 H 3.481036 3.776976 4.272065 4.072532 4.147490 19 O 2.353505 3.299393 2.543408 2.929478 2.559963 20 H 3.203612 4.048751 3.435330 3.792579 3.378590 21 O 3.786022 4.095991 4.043016 2.445206 2.709276 22 O 4.331237 4.900481 4.447420 2.953086 2.707646 11 12 13 14 15 11 H 0.000000 12 C 2.129517 0.000000 13 H 3.053331 1.089825 0.000000 14 H 2.497014 1.090276 1.782647 0.000000 15 C 2.805055 4.492951 5.074500 4.763806 0.000000 16 H 2.923909 4.619646 5.312571 4.641133 1.090815 17 H 2.299499 4.225535 4.905847 4.627352 1.088570 18 H 3.847479 5.541442 6.062948 5.846288 1.092033 19 O 3.452423 4.223655 4.301088 4.876431 2.419330 20 H 4.169051 5.147459 5.254090 5.785969 2.560158 21 O 2.641969 1.445405 2.055289 2.008657 5.361482 22 O 3.308489 2.274360 2.436161 3.135754 5.805431 16 17 18 19 20 16 H 0.000000 17 H 1.771692 0.000000 18 H 1.762995 1.764727 0.000000 19 O 3.367207 2.639017 2.733053 0.000000 20 H 3.583724 2.839916 2.468902 0.957932 0.000000 21 O 5.507167 4.832388 6.390012 5.189490 6.055552 22 O 6.167681 5.177573 6.740217 5.198964 6.017119 21 22 21 O 0.000000 22 O 1.301824 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 -2.831182 1.279446 -1.384702 2 6 0 -2.976665 0.836728 -0.399699 3 1 0 -3.104353 1.637871 0.329367 4 1 0 -3.898742 0.252189 -0.419187 5 6 0 -1.789011 -0.052275 -0.037667 6 6 0 -0.499280 0.770119 -0.097399 7 1 0 -0.611218 1.633562 0.563630 8 1 0 -0.413036 1.158639 -1.115563 9 6 0 0.768834 0.002897 0.259722 10 1 0 0.821666 -0.917082 -0.321388 11 1 0 0.771010 -0.268099 1.316672 12 6 0 1.998195 0.838317 -0.026720 13 1 0 2.096507 1.068359 -1.087443 14 1 0 2.007533 1.762113 0.552258 15 6 0 -2.002394 -0.687925 1.334341 16 1 0 -2.020390 0.070124 2.118505 17 1 0 -1.213667 -1.404177 1.557677 18 1 0 -2.957378 -1.216913 1.361050 19 8 0 -1.634613 -1.070411 -1.026084 20 1 0 -2.407017 -1.636739 -1.008829 21 8 0 3.205876 0.158836 0.384387 22 8 0 3.524012 -0.796732 -0.440492 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5646915 0.6467335 0.6331550 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 481.1023553087 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 = 481.0880514352 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000005 -0.000010 Ang= -0.01 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) = -462.045670481 A.U. after 12 cycles NFock= 12 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 0.000000599 -0.000002912 -0.000003661 2 6 0.000000110 -0.000001379 0.000002149 3 1 0.000000509 -0.000002578 0.000004132 4 1 0.000002845 0.000003409 0.000000042 5 6 -0.000006998 0.000009846 -0.000006830 6 6 -0.000002170 0.000002770 0.000003961 7 1 -0.000000996 -0.000005388 0.000002888 8 1 -0.000000280 -0.000002861 -0.000004046 9 6 0.000001284 -0.000005084 0.000001065 10 1 -0.000001326 0.000007970 -0.000004075 11 1 0.000001255 0.000002815 0.000004957 12 6 -0.000009873 -0.000008583 -0.000004154 13 1 0.000002660 0.000000782 -0.000007413 14 1 -0.000006138 -0.000000687 0.000001590 15 6 0.000005454 -0.000001827 0.000000082 16 1 -0.000000315 -0.000000666 0.000004700 17 1 -0.000003864 0.000004041 -0.000000226 18 1 0.000004504 0.000003057 0.000001619 19 8 -0.000003420 -0.000010788 -0.000001238 20 1 0.000007434 0.000009770 -0.000000394 21 8 -0.000000267 0.000028473 -0.000007555 22 8 0.000008994 -0.000030181 0.000012404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030181 RMS 0.000006969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032796 RMS 0.000004757 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= -6.89D-08 DEPred=-4.65D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 4.74D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00278 0.00285 0.00299 0.00420 Eigenvalues --- 0.00463 0.00628 0.03473 0.03768 0.04410 Eigenvalues --- 0.04764 0.04896 0.04966 0.05393 0.05474 Eigenvalues --- 0.05517 0.05563 0.05588 0.06550 0.07035 Eigenvalues --- 0.08046 0.08751 0.11801 0.11979 0.12442 Eigenvalues --- 0.14022 0.15927 0.15986 0.16000 0.16020 Eigenvalues --- 0.16062 0.16131 0.16345 0.16526 0.17104 Eigenvalues --- 0.21441 0.22428 0.24035 0.26964 0.28776 Eigenvalues --- 0.29028 0.29904 0.31253 0.31766 0.33926 Eigenvalues --- 0.33974 0.34031 0.34119 0.34169 0.34180 Eigenvalues --- 0.34214 0.34315 0.34349 0.34484 0.34675 Eigenvalues --- 0.37028 0.38905 0.40508 0.53171 0.58266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.53866770D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16329 0.00486 -0.32697 0.14070 0.01812 Iteration 1 RMS(Cart)= 0.00020292 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00001 0.00000 0.00001 0.00001 2.05920 R2 2.06116 0.00000 0.00001 0.00000 0.00001 2.06117 R3 2.06343 0.00000 0.00000 0.00001 0.00000 2.06344 R4 2.88573 0.00000 0.00000 0.00002 0.00002 2.88574 R5 2.89277 0.00001 -0.00002 0.00003 0.00002 2.89278 R6 2.88577 0.00001 -0.00002 0.00002 0.00000 2.88578 R7 2.69735 0.00000 0.00005 -0.00002 0.00003 2.69738 R8 2.06579 0.00001 0.00001 0.00000 0.00001 2.06581 R9 2.06581 0.00001 0.00001 0.00000 0.00001 2.06582 R10 2.88100 0.00000 0.00001 0.00000 0.00001 2.88100 R11 2.05871 0.00001 0.00002 0.00000 0.00002 2.05873 R12 2.06196 0.00001 0.00001 0.00000 0.00001 2.06197 R13 2.86049 0.00001 -0.00001 0.00002 0.00001 2.86050 R14 2.05947 0.00001 0.00000 0.00001 0.00001 2.05948 R15 2.06032 0.00000 0.00000 -0.00001 0.00000 2.06032 R16 2.73142 -0.00001 0.00005 -0.00002 0.00003 2.73145 R17 2.06134 0.00000 0.00001 0.00000 0.00001 2.06135 R18 2.05710 0.00000 0.00000 0.00001 0.00001 2.05711 R19 2.06364 0.00001 0.00001 0.00000 0.00001 2.06366 R20 1.81023 0.00001 0.00000 0.00002 0.00001 1.81024 R21 2.46009 -0.00003 -0.00009 0.00001 -0.00008 2.46002 A1 1.89803 0.00000 -0.00001 0.00001 0.00000 1.89803 A2 1.89031 0.00000 0.00001 -0.00001 0.00000 1.89031 A3 1.92516 0.00000 -0.00002 0.00002 0.00000 1.92516 A4 1.88208 0.00000 0.00000 0.00001 0.00001 1.88208 A5 1.93926 0.00000 0.00002 -0.00001 0.00001 1.93927 A6 1.92767 0.00000 0.00001 -0.00002 -0.00001 1.92766 A7 1.91055 0.00000 -0.00001 0.00000 0.00000 1.91055 A8 1.92480 0.00000 0.00002 -0.00003 -0.00001 1.92479 A9 1.91263 0.00000 -0.00003 0.00000 -0.00002 1.91260 A10 1.95672 0.00000 0.00003 -0.00001 0.00002 1.95674 A11 1.83905 0.00000 0.00000 0.00002 0.00001 1.83906 A12 1.91809 0.00000 -0.00001 0.00002 0.00001 1.91810 A13 1.89069 0.00000 0.00000 0.00001 0.00001 1.89071 A14 1.86894 0.00000 0.00002 -0.00001 0.00000 1.86894 A15 2.00568 0.00000 0.00003 0.00000 0.00002 2.00571 A16 1.86560 0.00000 -0.00002 0.00000 -0.00002 1.86559 A17 1.91879 0.00000 -0.00001 0.00000 0.00000 1.91879 A18 1.90859 0.00000 -0.00002 0.00000 -0.00002 1.90857 A19 1.91809 0.00000 -0.00002 0.00001 -0.00002 1.91808 A20 1.93216 0.00000 0.00001 -0.00001 0.00000 1.93216 A21 1.93208 0.00000 0.00000 0.00004 0.00004 1.93212 A22 1.88270 0.00000 -0.00002 0.00000 -0.00002 1.88268 A23 1.90259 0.00000 0.00003 -0.00004 -0.00001 1.90258 A24 1.89521 0.00000 0.00000 0.00000 0.00001 1.89522 A25 1.95405 0.00000 0.00005 -0.00003 0.00002 1.95407 A26 1.95422 0.00001 0.00002 0.00002 0.00004 1.95426 A27 1.94476 -0.00001 -0.00008 -0.00001 -0.00009 1.94467 A28 1.91477 0.00000 0.00002 0.00002 0.00004 1.91481 A29 1.87621 0.00001 -0.00004 0.00003 -0.00001 1.87620 A30 1.81329 0.00000 0.00001 -0.00002 0.00000 1.81328 A31 1.93790 0.00000 0.00000 0.00001 0.00001 1.93791 A32 1.93582 0.00000 0.00002 -0.00001 0.00001 1.93583 A33 1.92389 0.00000 0.00002 0.00000 0.00002 1.92391 A34 1.89834 0.00000 -0.00001 -0.00001 -0.00001 1.89832 A35 1.88034 0.00000 -0.00002 0.00000 -0.00002 1.88032 A36 1.88586 0.00000 -0.00001 0.00001 0.00000 1.88586 A37 1.89864 0.00000 0.00001 0.00001 0.00002 1.89866 A38 1.94876 -0.00001 0.00002 -0.00005 -0.00003 1.94873 D1 0.99475 0.00000 0.00001 -0.00005 -0.00004 0.99471 D2 -3.12777 0.00000 0.00006 -0.00008 -0.00003 -3.12780 D3 -1.01406 0.00000 0.00003 -0.00007 -0.00004 -1.01410 D4 -1.11150 0.00000 0.00002 -0.00007 -0.00005 -1.11155 D5 1.04917 0.00000 0.00007 -0.00010 -0.00003 1.04914 D6 -3.12031 0.00000 0.00005 -0.00009 -0.00004 -3.12036 D7 3.08382 0.00000 0.00001 -0.00007 -0.00006 3.08376 D8 -1.03870 0.00000 0.00006 -0.00010 -0.00004 -1.03874 D9 1.07500 0.00000 0.00003 -0.00009 -0.00005 1.07495 D10 0.97681 0.00000 -0.00001 -0.00005 -0.00006 0.97676 D11 -1.02965 0.00000 0.00001 -0.00005 -0.00004 -1.02969 D12 3.12998 0.00000 0.00000 -0.00004 -0.00003 3.12994 D13 -1.16497 0.00000 -0.00005 -0.00001 -0.00005 -1.16503 D14 3.11175 0.00000 -0.00003 -0.00001 -0.00004 3.11171 D15 0.98819 0.00000 -0.00004 0.00000 -0.00003 0.98816 D16 3.03224 0.00000 -0.00004 -0.00004 -0.00008 3.03216 D17 1.02578 0.00000 -0.00003 -0.00004 -0.00007 1.02571 D18 -1.09778 0.00000 -0.00003 -0.00003 -0.00006 -1.09784 D19 -1.13271 0.00000 0.00002 -0.00009 -0.00007 -1.13279 D20 3.03757 0.00000 0.00002 -0.00008 -0.00007 3.03750 D21 0.94965 0.00000 0.00001 -0.00009 -0.00008 0.94957 D22 1.00099 0.00000 0.00005 -0.00012 -0.00007 1.00092 D23 -1.11192 0.00000 0.00004 -0.00011 -0.00007 -1.11198 D24 3.08335 0.00000 0.00003 -0.00011 -0.00008 3.08327 D25 3.04003 0.00000 0.00005 -0.00009 -0.00004 3.03999 D26 0.92712 0.00000 0.00005 -0.00008 -0.00003 0.92709 D27 -1.16080 0.00000 0.00004 -0.00009 -0.00005 -1.16085 D28 -1.12250 0.00000 -0.00023 -0.00033 -0.00056 -1.12306 D29 3.10666 0.00000 -0.00021 -0.00034 -0.00055 3.10611 D30 0.99525 0.00000 -0.00024 -0.00035 -0.00059 0.99467 D31 0.89203 0.00000 0.00015 -0.00004 0.00011 0.89213 D32 -1.18593 0.00000 0.00018 -0.00004 0.00014 -1.18579 D33 2.99465 0.00000 0.00017 -0.00007 0.00011 2.99475 D34 3.03014 0.00000 0.00016 -0.00002 0.00014 3.03028 D35 0.95219 0.00000 0.00020 -0.00002 0.00017 0.95236 D36 -1.15042 0.00000 0.00019 -0.00005 0.00014 -1.15028 D37 -1.20986 0.00000 0.00012 -0.00002 0.00010 -1.20975 D38 2.99537 0.00000 0.00016 -0.00002 0.00014 2.99551 D39 0.89276 0.00000 0.00015 -0.00005 0.00010 0.89287 D40 -1.10281 0.00000 0.00004 0.00006 0.00010 -1.10271 D41 1.05602 0.00000 0.00012 0.00007 0.00019 1.05621 D42 3.07846 0.00000 0.00010 0.00005 0.00016 3.07862 D43 1.00902 0.00000 0.00003 0.00007 0.00009 1.00912 D44 -3.11533 0.00000 0.00011 0.00008 0.00019 -3.11514 D45 -1.09289 0.00000 0.00009 0.00006 0.00015 -1.09274 D46 3.05590 0.00000 0.00002 0.00005 0.00007 3.05597 D47 -1.06846 0.00000 0.00011 0.00006 0.00017 -1.06829 D48 0.95398 0.00000 0.00009 0.00004 0.00013 0.95411 D49 1.31185 0.00000 0.00049 0.00027 0.00077 1.31261 D50 -0.83524 0.00001 0.00050 0.00030 0.00080 -0.83444 D51 -2.86413 0.00000 0.00049 0.00028 0.00076 -2.86337 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-9.722208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5271 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5308 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5271 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4274 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5246 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0894 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5137 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4454 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7493 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3069 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3034 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.835 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1116 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4472 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4665 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2828 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5855 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1115 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.3699 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8985 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3288 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0825 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9172 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8913 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9386 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3539 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8987 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7046 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.7 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8706 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0104 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.5876 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9588 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9685 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.4266 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7085 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.4987 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.8936 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0335 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9142 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2309 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7668 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7355 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0519 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7842 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6556 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.995 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.208 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.1015 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.6842 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.1128 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.7806 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.6896 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.5134 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.5931 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 55.9673 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.9945 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.3345 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.7481 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.29 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.6191 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 173.7347 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 58.7729 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.8981 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8996 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.0399 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.4109 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.3523 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.7081 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.6629 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.1807 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.1203 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.5087 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -64.3146 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.9983 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.0238 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 51.1093 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -67.9487 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.5806 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 173.6144 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.5563 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.9144 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -69.3197 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.6222 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 51.1515 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -63.1863 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 60.5055 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 176.3828 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 57.8128 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -178.4955 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -62.6182 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 175.09 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -61.2182 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 54.6591 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 75.1633 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -47.8557 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -164.1026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.824904 -1.230772 -1.454853 2 6 0 2.980064 -0.827116 -0.454661 3 1 0 3.112400 -1.656346 0.241424 4 1 0 3.903233 -0.243997 -0.459542 5 6 0 1.797636 0.049310 -0.047652 6 6 0 0.505600 -0.767698 -0.127932 7 1 0 0.621446 -1.656495 0.497881 8 1 0 0.409503 -1.116015 -1.159671 9 6 0 -0.757600 -0.012618 0.270137 10 1 0 -0.813512 0.929442 -0.274142 11 1 0 -0.749840 0.216917 1.336833 12 6 0 -1.991300 -0.833906 -0.037718 13 1 0 -2.099486 -1.022181 -1.105691 14 1 0 -1.997583 -1.779579 0.504835 15 6 0 2.024539 0.630516 1.346157 16 1 0 2.047770 -0.157598 2.099957 17 1 0 1.239412 1.338986 1.604288 18 1 0 2.980898 1.156261 1.384976 19 8 0 1.636784 1.105542 -0.994175 20 1 0 2.410570 1.669311 -0.961720 21 8 0 -3.193787 -0.168720 0.410331 22 8 0 -3.517066 0.818916 -0.373769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089677 0.000000 3 H 1.772322 1.090720 0.000000 4 H 1.768378 1.091921 1.763945 0.000000 5 C 2.161967 1.527061 2.172886 2.165461 0.000000 6 C 2.711886 2.496649 2.778763 3.453714 1.530786 7 H 2.974834 2.675498 2.504121 3.698910 2.142616 8 H 2.436075 2.681098 3.092034 3.668343 2.126378 9 C 4.158584 3.893440 4.204707 4.723275 2.575666 10 H 4.393025 4.184412 4.729153 4.864053 2.764783 11 H 4.761103 4.267510 4.430116 5.009041 2.904225 12 C 5.036029 4.988822 5.177072 5.938977 3.890528 13 H 4.941157 5.124814 5.420391 6.087340 4.177930 14 H 5.234305 5.157983 5.118251 6.173141 4.248972 15 C 3.456969 2.506126 2.762900 2.748602 1.527085 16 H 3.793719 2.800624 2.614158 3.162473 2.172003 17 H 4.298346 3.458488 3.786488 3.723059 2.168820 18 H 3.713070 2.705189 3.039040 2.492723 2.162839 19 O 2.661242 2.414672 3.366329 2.691445 1.427377 20 H 2.970746 2.610283 3.605567 2.478098 1.958472 21 O 6.389953 6.268823 6.481478 7.150527 5.017130 22 O 6.752077 6.702885 7.103182 7.496531 5.380028 6 7 8 9 10 6 C 0.000000 7 H 1.093171 0.000000 8 H 1.093181 1.756280 0.000000 9 C 1.524558 2.157769 2.150341 0.000000 10 H 2.154464 3.056501 2.542405 1.089423 0.000000 11 H 2.165902 2.468590 3.058319 1.091140 1.762665 12 C 2.499406 2.791050 2.664999 1.513705 2.133654 13 H 2.794145 3.221377 2.511323 2.170893 2.480733 14 H 2.773125 2.621929 3.000827 2.171357 3.057389 15 C 2.536754 2.814012 3.455125 3.051515 3.281655 16 H 2.777408 2.616818 3.771956 3.352516 3.873621 17 H 2.824391 3.252526 3.788832 2.755876 2.812601 18 H 3.481036 3.776976 4.272065 4.072532 4.147490 19 O 2.353505 3.299393 2.543408 2.929478 2.559963 20 H 3.203612 4.048751 3.435330 3.792579 3.378590 21 O 3.786022 4.095991 4.043016 2.445206 2.709276 22 O 4.331237 4.900481 4.447420 2.953086 2.707646 11 12 13 14 15 11 H 0.000000 12 C 2.129517 0.000000 13 H 3.053331 1.089825 0.000000 14 H 2.497014 1.090276 1.782647 0.000000 15 C 2.805055 4.492951 5.074500 4.763806 0.000000 16 H 2.923909 4.619646 5.312571 4.641133 1.090815 17 H 2.299499 4.225535 4.905847 4.627352 1.088570 18 H 3.847479 5.541442 6.062948 5.846288 1.092033 19 O 3.452423 4.223655 4.301088 4.876431 2.419330 20 H 4.169051 5.147459 5.254090 5.785969 2.560158 21 O 2.641969 1.445405 2.055289 2.008657 5.361482 22 O 3.308489 2.274360 2.436161 3.135754 5.805431 16 17 18 19 20 16 H 0.000000 17 H 1.771692 0.000000 18 H 1.762995 1.764727 0.000000 19 O 3.367207 2.639017 2.733053 0.000000 20 H 3.583724 2.839916 2.468902 0.957932 0.000000 21 O 5.507167 4.832388 6.390012 5.189490 6.055552 22 O 6.167681 5.177573 6.740217 5.198964 6.017119 21 22 21 O 0.000000 22 O 1.301824 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 -2.831182 1.279446 -1.384702 2 6 0 -2.976665 0.836728 -0.399699 3 1 0 -3.104353 1.637871 0.329367 4 1 0 -3.898742 0.252189 -0.419187 5 6 0 -1.789011 -0.052275 -0.037667 6 6 0 -0.499280 0.770119 -0.097399 7 1 0 -0.611218 1.633562 0.563630 8 1 0 -0.413036 1.158639 -1.115563 9 6 0 0.768834 0.002897 0.259722 10 1 0 0.821666 -0.917082 -0.321388 11 1 0 0.771010 -0.268099 1.316672 12 6 0 1.998195 0.838317 -0.026720 13 1 0 2.096507 1.068359 -1.087443 14 1 0 2.007533 1.762113 0.552258 15 6 0 -2.002394 -0.687925 1.334341 16 1 0 -2.020390 0.070124 2.118505 17 1 0 -1.213667 -1.404177 1.557677 18 1 0 -2.957378 -1.216913 1.361050 19 8 0 -1.634613 -1.070411 -1.026084 20 1 0 -2.407017 -1.636739 -1.008829 21 8 0 3.205876 0.158836 0.384387 22 8 0 3.524012 -0.796732 -0.440492 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5646915 0.6467335 0.6331550 ********************************************************************** 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 -- -19.36923 -19.31640 -19.25567 -10.35406 -10.34784 Alpha occ. eigenvalues -- -10.29286 -10.29108 -10.28252 -10.28142 -1.30321 Alpha occ. eigenvalues -- -1.13466 -0.98441 -0.91629 -0.86523 -0.80099 Alpha occ. eigenvalues -- -0.78068 -0.71295 -0.67328 -0.61484 -0.60168 Alpha occ. eigenvalues -- -0.59343 -0.58887 -0.55457 -0.53775 -0.53398 Alpha occ. eigenvalues -- -0.51069 -0.49233 -0.47735 -0.46958 -0.45795 Alpha occ. eigenvalues -- -0.44633 -0.43685 -0.42507 -0.41007 -0.36643 Alpha occ. eigenvalues -- -0.36380 -0.35758 Alpha virt. eigenvalues -- 0.02460 0.03277 0.03618 0.04193 0.05191 Alpha virt. eigenvalues -- 0.05283 0.05572 0.05898 0.06308 0.07502 Alpha virt. eigenvalues -- 0.08103 0.08279 0.08582 0.09994 0.10629 Alpha virt. eigenvalues -- 0.11125 0.11380 0.11798 0.12204 0.12533 Alpha virt. eigenvalues -- 0.12743 0.13490 0.13752 0.13784 0.14048 Alpha virt. eigenvalues -- 0.14586 0.15074 0.15471 0.15847 0.16411 Alpha virt. eigenvalues -- 0.16914 0.17672 0.18061 0.18749 0.19374 Alpha virt. eigenvalues -- 0.20049 0.20275 0.20683 0.21407 0.22075 Alpha virt. eigenvalues -- 0.22244 0.22843 0.23074 0.23541 0.23801 Alpha virt. eigenvalues -- 0.24590 0.24976 0.25370 0.25613 0.26000 Alpha virt. eigenvalues -- 0.26297 0.26796 0.27232 0.27825 0.28518 Alpha virt. eigenvalues -- 0.28730 0.29411 0.30235 0.30677 0.30817 Alpha virt. eigenvalues -- 0.31031 0.31656 0.31962 0.32814 0.33276 Alpha virt. eigenvalues -- 0.33786 0.34547 0.35118 0.35458 0.35547 Alpha virt. eigenvalues -- 0.35999 0.36509 0.36795 0.37367 0.37667 Alpha virt. eigenvalues -- 0.38159 0.38232 0.38792 0.38971 0.39471 Alpha virt. eigenvalues -- 0.40003 0.40251 0.40507 0.41077 0.42162 Alpha virt. eigenvalues -- 0.42394 0.42540 0.42930 0.43144 0.43971 Alpha virt. eigenvalues -- 0.44183 0.44544 0.45424 0.45718 0.45973 Alpha virt. eigenvalues -- 0.46254 0.46611 0.46941 0.47892 0.48231 Alpha virt. eigenvalues -- 0.48743 0.49374 0.50062 0.50541 0.51298 Alpha virt. eigenvalues -- 0.51423 0.52156 0.52552 0.52950 0.53291 Alpha virt. eigenvalues -- 0.54141 0.54403 0.54998 0.55223 0.56022 Alpha virt. eigenvalues -- 0.56820 0.56953 0.58222 0.58558 0.58697 Alpha virt. eigenvalues -- 0.59271 0.60213 0.60945 0.61215 0.61665 Alpha virt. eigenvalues -- 0.62193 0.62544 0.63051 0.63601 0.64922 Alpha virt. eigenvalues -- 0.65047 0.66160 0.66923 0.67635 0.68410 Alpha virt. eigenvalues -- 0.68825 0.70113 0.70613 0.71395 0.71773 Alpha virt. eigenvalues -- 0.72250 0.72970 0.73731 0.74217 0.74857 Alpha virt. eigenvalues -- 0.75628 0.76097 0.76322 0.76980 0.77283 Alpha virt. eigenvalues -- 0.78063 0.78895 0.79131 0.79799 0.80571 Alpha virt. eigenvalues -- 0.80749 0.81654 0.82193 0.82742 0.83390 Alpha virt. eigenvalues -- 0.84172 0.84440 0.84749 0.85574 0.86102 Alpha virt. eigenvalues -- 0.86849 0.87357 0.88033 0.88210 0.89019 Alpha virt. eigenvalues -- 0.89373 0.90154 0.90573 0.91280 0.91900 Alpha virt. eigenvalues -- 0.92213 0.92773 0.93021 0.93476 0.94294 Alpha virt. eigenvalues -- 0.95160 0.96172 0.96531 0.97121 0.97828 Alpha virt. eigenvalues -- 0.98256 0.99075 0.99433 0.99498 1.00604 Alpha virt. eigenvalues -- 1.01609 1.02424 1.02959 1.03422 1.03936 Alpha virt. eigenvalues -- 1.04829 1.05129 1.05861 1.06296 1.06958 Alpha virt. eigenvalues -- 1.07502 1.07690 1.08068 1.09251 1.09555 Alpha virt. eigenvalues -- 1.10226 1.10771 1.11495 1.11893 1.12896 Alpha virt. eigenvalues -- 1.13204 1.13712 1.14413 1.14923 1.15548 Alpha virt. eigenvalues -- 1.17040 1.17376 1.17437 1.19113 1.19666 Alpha virt. eigenvalues -- 1.20028 1.21025 1.21153 1.21918 1.22422 Alpha virt. eigenvalues -- 1.22764 1.23914 1.24534 1.24938 1.26355 Alpha virt. eigenvalues -- 1.27267 1.27991 1.29770 1.30039 1.30764 Alpha virt. eigenvalues -- 1.31320 1.32557 1.33431 1.34295 1.34941 Alpha virt. eigenvalues -- 1.36045 1.36520 1.36925 1.38013 1.38421 Alpha virt. eigenvalues -- 1.39430 1.40368 1.40928 1.41642 1.41830 Alpha virt. eigenvalues -- 1.42995 1.44130 1.44978 1.45344 1.45415 Alpha virt. eigenvalues -- 1.45981 1.46793 1.47899 1.49138 1.49340 Alpha virt. eigenvalues -- 1.50053 1.50615 1.51303 1.52711 1.53565 Alpha virt. eigenvalues -- 1.53956 1.54534 1.55101 1.55924 1.56163 Alpha virt. eigenvalues -- 1.57085 1.57874 1.58641 1.58985 1.59597 Alpha virt. eigenvalues -- 1.60125 1.60708 1.61301 1.61543 1.62885 Alpha virt. eigenvalues -- 1.63573 1.64313 1.64576 1.64817 1.65104 Alpha virt. eigenvalues -- 1.65743 1.66448 1.67364 1.67713 1.68507 Alpha virt. eigenvalues -- 1.68547 1.69585 1.70576 1.71528 1.72821 Alpha virt. eigenvalues -- 1.73335 1.74045 1.74547 1.75479 1.75848 Alpha virt. eigenvalues -- 1.76112 1.77213 1.77469 1.78062 1.79992 Alpha virt. eigenvalues -- 1.80456 1.80738 1.82351 1.82815 1.83201 Alpha virt. eigenvalues -- 1.84531 1.85463 1.87226 1.87954 1.88201 Alpha virt. eigenvalues -- 1.88807 1.88824 1.89910 1.90819 1.91861 Alpha virt. eigenvalues -- 1.92144 1.93051 1.93855 1.94851 1.95910 Alpha virt. eigenvalues -- 1.97271 1.98217 1.98746 1.98902 2.00731 Alpha virt. eigenvalues -- 2.02159 2.03046 2.03265 2.04114 2.05107 Alpha virt. eigenvalues -- 2.05836 2.07272 2.07563 2.08418 2.09707 Alpha virt. eigenvalues -- 2.10402 2.11608 2.12137 2.12687 2.12909 Alpha virt. eigenvalues -- 2.14236 2.15210 2.16813 2.18267 2.18479 Alpha virt. eigenvalues -- 2.18735 2.19923 2.20737 2.21335 2.22213 Alpha virt. eigenvalues -- 2.23978 2.24415 2.25753 2.26875 2.27648 Alpha virt. eigenvalues -- 2.27986 2.31397 2.31685 2.32206 2.32544 Alpha virt. eigenvalues -- 2.34852 2.35167 2.37076 2.37275 2.39004 Alpha virt. eigenvalues -- 2.40502 2.40824 2.42366 2.43964 2.44893 Alpha virt. eigenvalues -- 2.45493 2.49373 2.50525 2.51907 2.52641 Alpha virt. eigenvalues -- 2.53856 2.55968 2.56557 2.58204 2.59113 Alpha virt. eigenvalues -- 2.62657 2.64017 2.66735 2.67666 2.70359 Alpha virt. eigenvalues -- 2.72265 2.73793 2.75056 2.75527 2.77651 Alpha virt. eigenvalues -- 2.79578 2.81855 2.84764 2.87201 2.89576 Alpha virt. eigenvalues -- 2.90971 2.92218 2.93312 2.95801 2.98217 Alpha virt. eigenvalues -- 2.98896 3.01364 3.03204 3.03637 3.05037 Alpha virt. eigenvalues -- 3.07646 3.11524 3.12796 3.16024 3.18184 Alpha virt. eigenvalues -- 3.22350 3.23805 3.24865 3.27454 3.27899 Alpha virt. eigenvalues -- 3.30275 3.31676 3.32584 3.33759 3.34792 Alpha virt. eigenvalues -- 3.35741 3.37035 3.38339 3.38930 3.40920 Alpha virt. eigenvalues -- 3.42415 3.43583 3.44895 3.47229 3.48483 Alpha virt. eigenvalues -- 3.50277 3.50591 3.51794 3.52712 3.53272 Alpha virt. eigenvalues -- 3.53797 3.54554 3.56103 3.56859 3.57631 Alpha virt. eigenvalues -- 3.58485 3.60329 3.61995 3.62415 3.63351 Alpha virt. eigenvalues -- 3.65130 3.65569 3.66835 3.67122 3.67905 Alpha virt. eigenvalues -- 3.69093 3.70835 3.71573 3.71859 3.74284 Alpha virt. eigenvalues -- 3.75085 3.75505 3.75924 3.77044 3.78141 Alpha virt. eigenvalues -- 3.80161 3.80911 3.81476 3.82331 3.83525 Alpha virt. eigenvalues -- 3.85406 3.87865 3.87974 3.89540 3.90737 Alpha virt. eigenvalues -- 3.91972 3.93054 3.94323 3.94921 3.95875 Alpha virt. eigenvalues -- 3.96793 3.97859 4.00105 4.00808 4.01799 Alpha virt. eigenvalues -- 4.03881 4.04696 4.06007 4.06918 4.07973 Alpha virt. eigenvalues -- 4.09417 4.10447 4.11708 4.12036 4.13408 Alpha virt. eigenvalues -- 4.14249 4.15715 4.17140 4.19231 4.19345 Alpha virt. eigenvalues -- 4.20641 4.22713 4.23915 4.24992 4.26070 Alpha virt. eigenvalues -- 4.28367 4.29510 4.30004 4.31301 4.32724 Alpha virt. eigenvalues -- 4.36403 4.36757 4.37435 4.37725 4.41192 Alpha virt. eigenvalues -- 4.42034 4.43689 4.44688 4.46127 4.46646 Alpha virt. eigenvalues -- 4.49085 4.50507 4.51485 4.52649 4.54414 Alpha virt. eigenvalues -- 4.55170 4.56184 4.57005 4.57934 4.58724 Alpha virt. eigenvalues -- 4.60614 4.61198 4.63359 4.64882 4.66174 Alpha virt. eigenvalues -- 4.67242 4.68721 4.70483 4.70967 4.72041 Alpha virt. eigenvalues -- 4.74642 4.75611 4.76532 4.77188 4.79594 Alpha virt. eigenvalues -- 4.80070 4.82202 4.85514 4.86895 4.87894 Alpha virt. eigenvalues -- 4.90048 4.91389 4.92492 4.94038 4.95002 Alpha virt. eigenvalues -- 4.95826 4.98052 4.99814 5.02241 5.03869 Alpha virt. eigenvalues -- 5.05127 5.06954 5.07462 5.08594 5.10009 Alpha virt. eigenvalues -- 5.12123 5.12643 5.13631 5.14841 5.16632 Alpha virt. eigenvalues -- 5.18411 5.19434 5.20482 5.21593 5.23324 Alpha virt. eigenvalues -- 5.24416 5.25780 5.27279 5.28190 5.28533 Alpha virt. eigenvalues -- 5.30929 5.32501 5.35465 5.36657 5.38946 Alpha virt. eigenvalues -- 5.39542 5.39918 5.41344 5.46713 5.48546 Alpha virt. eigenvalues -- 5.49351 5.50539 5.52369 5.53432 5.54651 Alpha virt. eigenvalues -- 5.57152 5.58728 5.59898 5.63095 5.65492 Alpha virt. eigenvalues -- 5.66542 5.68041 5.72017 5.75968 5.77280 Alpha virt. eigenvalues -- 5.81768 5.83646 5.86786 5.88085 5.89757 Alpha virt. eigenvalues -- 5.91145 5.92588 5.94361 5.96526 5.97869 Alpha virt. eigenvalues -- 5.99774 6.02122 6.05376 6.07530 6.08251 Alpha virt. eigenvalues -- 6.12324 6.14522 6.17726 6.20222 6.20639 Alpha virt. eigenvalues -- 6.25676 6.34991 6.41540 6.43513 6.44944 Alpha virt. eigenvalues -- 6.47459 6.50093 6.55251 6.57839 6.60223 Alpha virt. eigenvalues -- 6.61674 6.64051 6.65991 6.66282 6.68876 Alpha virt. eigenvalues -- 6.69959 6.74366 6.75745 6.76872 6.78443 Alpha virt. eigenvalues -- 6.79467 6.88415 6.91993 6.95580 7.05798 Alpha virt. eigenvalues -- 7.08683 7.10808 7.17551 7.18158 7.23857 Alpha virt. eigenvalues -- 7.24726 7.27055 7.33694 7.37139 7.44359 Alpha virt. eigenvalues -- 7.55176 7.66446 7.76485 7.92137 7.97129 Alpha virt. eigenvalues -- 8.24558 8.33826 13.23741 14.76452 16.75763 Alpha virt. eigenvalues -- 17.36197 17.66458 17.76239 18.00193 18.45047 Alpha virt. eigenvalues -- 19.40313 Beta occ. eigenvalues -- -19.36038 -19.29955 -19.25567 -10.35404 -10.34818 Beta occ. eigenvalues -- -10.29287 -10.29078 -10.28252 -10.28142 -1.27491 Beta occ. eigenvalues -- -1.13465 -0.95636 -0.91229 -0.85912 -0.80097 Beta occ. eigenvalues -- -0.77403 -0.70709 -0.67266 -0.60307 -0.59441 Beta occ. eigenvalues -- -0.58721 -0.56096 -0.54632 -0.53352 -0.51924 Beta occ. eigenvalues -- -0.50848 -0.48656 -0.47176 -0.45846 -0.45492 Beta occ. eigenvalues -- -0.43636 -0.43517 -0.42416 -0.40558 -0.36599 Beta occ. eigenvalues -- -0.34433 Beta virt. eigenvalues -- -0.02623 0.02466 0.03297 0.03622 0.04229 Beta virt. eigenvalues -- 0.05199 0.05332 0.05578 0.05926 0.06371 Beta virt. eigenvalues -- 0.07517 0.08125 0.08369 0.08667 0.10002 Beta virt. eigenvalues -- 0.10649 0.11158 0.11390 0.11808 0.12224 Beta virt. eigenvalues -- 0.12571 0.12758 0.13607 0.13771 0.13850 Beta virt. eigenvalues -- 0.14103 0.14599 0.15147 0.15540 0.15910 Beta virt. eigenvalues -- 0.16439 0.17015 0.17794 0.18096 0.18810 Beta virt. eigenvalues -- 0.19449 0.20179 0.20275 0.20767 0.21555 Beta virt. eigenvalues -- 0.22080 0.22371 0.22862 0.23105 0.23641 Beta virt. eigenvalues -- 0.24068 0.24628 0.25049 0.25421 0.25846 Beta virt. eigenvalues -- 0.26237 0.26599 0.26823 0.27441 0.28022 Beta virt. eigenvalues -- 0.28584 0.28971 0.29479 0.30236 0.30687 Beta virt. eigenvalues -- 0.30830 0.31075 0.31908 0.31999 0.32859 Beta virt. eigenvalues -- 0.33404 0.33807 0.34560 0.35155 0.35487 Beta virt. eigenvalues -- 0.35593 0.36025 0.36527 0.36825 0.37392 Beta virt. eigenvalues -- 0.37701 0.38190 0.38292 0.38815 0.38989 Beta virt. eigenvalues -- 0.39494 0.40018 0.40272 0.40523 0.41110 Beta virt. eigenvalues -- 0.42170 0.42411 0.42578 0.42945 0.43173 Beta virt. eigenvalues -- 0.44021 0.44211 0.44601 0.45441 0.45805 Beta virt. eigenvalues -- 0.45984 0.46305 0.46652 0.46974 0.47912 Beta virt. eigenvalues -- 0.48240 0.48785 0.49406 0.50092 0.50549 Beta virt. eigenvalues -- 0.51308 0.51440 0.52190 0.52581 0.52972 Beta virt. eigenvalues -- 0.53298 0.54145 0.54434 0.55044 0.55272 Beta virt. eigenvalues -- 0.56051 0.56842 0.56973 0.58281 0.58580 Beta virt. eigenvalues -- 0.58742 0.59308 0.60265 0.60980 0.61270 Beta virt. eigenvalues -- 0.61699 0.62234 0.62541 0.63091 0.63656 Beta virt. eigenvalues -- 0.64941 0.65074 0.66197 0.66974 0.67728 Beta virt. eigenvalues -- 0.68475 0.68860 0.70153 0.70653 0.71470 Beta virt. eigenvalues -- 0.71838 0.72280 0.73089 0.73822 0.74237 Beta virt. eigenvalues -- 0.74901 0.75681 0.76221 0.76547 0.77047 Beta virt. eigenvalues -- 0.77488 0.78112 0.78998 0.79241 0.79865 Beta virt. eigenvalues -- 0.80672 0.80825 0.81673 0.82351 0.82781 Beta virt. eigenvalues -- 0.83450 0.84259 0.84487 0.84822 0.85987 Beta virt. eigenvalues -- 0.86148 0.86902 0.87406 0.88133 0.88330 Beta virt. eigenvalues -- 0.89054 0.89445 0.90186 0.90717 0.91342 Beta virt. eigenvalues -- 0.91937 0.92277 0.92841 0.93246 0.93601 Beta virt. eigenvalues -- 0.94356 0.95238 0.96178 0.96597 0.97203 Beta virt. eigenvalues -- 0.97948 0.98282 0.99162 0.99502 0.99586 Beta virt. eigenvalues -- 1.00732 1.01735 1.02474 1.03001 1.03475 Beta virt. eigenvalues -- 1.03970 1.04867 1.05294 1.05891 1.06358 Beta virt. eigenvalues -- 1.07082 1.07596 1.07728 1.08160 1.09350 Beta virt. eigenvalues -- 1.09676 1.10328 1.10783 1.11522 1.11927 Beta virt. eigenvalues -- 1.12968 1.13214 1.13750 1.14435 1.14953 Beta virt. eigenvalues -- 1.15578 1.17089 1.17424 1.17504 1.19141 Beta virt. eigenvalues -- 1.19747 1.20055 1.21049 1.21196 1.22032 Beta virt. eigenvalues -- 1.22460 1.22848 1.23928 1.24622 1.25106 Beta virt. eigenvalues -- 1.26403 1.27297 1.28029 1.29804 1.30089 Beta virt. eigenvalues -- 1.30787 1.31425 1.32620 1.33541 1.34391 Beta virt. eigenvalues -- 1.34971 1.36060 1.36592 1.37034 1.38039 Beta virt. eigenvalues -- 1.38507 1.39465 1.40445 1.40996 1.41772 Beta virt. eigenvalues -- 1.41902 1.43106 1.44169 1.45009 1.45400 Beta virt. eigenvalues -- 1.45480 1.46142 1.46807 1.47921 1.49236 Beta virt. eigenvalues -- 1.49529 1.50112 1.50627 1.51323 1.52800 Beta virt. eigenvalues -- 1.53602 1.53985 1.54588 1.55139 1.55968 Beta virt. eigenvalues -- 1.56227 1.57146 1.57908 1.58746 1.59006 Beta virt. eigenvalues -- 1.59629 1.60210 1.60766 1.61336 1.61622 Beta virt. eigenvalues -- 1.62943 1.63629 1.64384 1.64630 1.64907 Beta virt. eigenvalues -- 1.65125 1.65767 1.66488 1.67406 1.67740 Beta virt. eigenvalues -- 1.68554 1.68584 1.69687 1.70626 1.71586 Beta virt. eigenvalues -- 1.72882 1.73400 1.74103 1.74589 1.75506 Beta virt. eigenvalues -- 1.75887 1.76201 1.77240 1.77537 1.78105 Beta virt. eigenvalues -- 1.80078 1.80546 1.80782 1.82484 1.82909 Beta virt. eigenvalues -- 1.83262 1.84681 1.85575 1.87304 1.88026 Beta virt. eigenvalues -- 1.88358 1.88841 1.88857 1.89984 1.90857 Beta virt. eigenvalues -- 1.91903 1.92209 1.93205 1.93950 1.95114 Beta virt. eigenvalues -- 1.96047 1.97382 1.98345 1.98836 1.99128 Beta virt. eigenvalues -- 2.00829 2.02321 2.03170 2.03523 2.04268 Beta virt. eigenvalues -- 2.05496 2.06054 2.07555 2.07778 2.09367 Beta virt. eigenvalues -- 2.09801 2.10705 2.11893 2.12425 2.12766 Beta virt. eigenvalues -- 2.13201 2.14531 2.15468 2.17026 2.18644 Beta virt. eigenvalues -- 2.18949 2.18997 2.20197 2.20941 2.21449 Beta virt. eigenvalues -- 2.23022 2.24145 2.24708 2.26057 2.27372 Beta virt. eigenvalues -- 2.27889 2.28429 2.31649 2.32098 2.32336 Beta virt. eigenvalues -- 2.32912 2.34997 2.35401 2.37465 2.37722 Beta virt. eigenvalues -- 2.39168 2.40633 2.40998 2.42464 2.44247 Beta virt. eigenvalues -- 2.45042 2.45724 2.49661 2.50633 2.52117 Beta virt. eigenvalues -- 2.52850 2.54193 2.56005 2.56837 2.58366 Beta virt. eigenvalues -- 2.59308 2.62780 2.64429 2.66803 2.68015 Beta virt. eigenvalues -- 2.70437 2.72483 2.74077 2.75350 2.75604 Beta virt. eigenvalues -- 2.77988 2.79848 2.82089 2.85096 2.87287 Beta virt. eigenvalues -- 2.89913 2.91601 2.92350 2.93576 2.96321 Beta virt. eigenvalues -- 2.98358 2.99199 3.01578 3.03430 3.03895 Beta virt. eigenvalues -- 3.05155 3.07739 3.11580 3.12925 3.16118 Beta virt. eigenvalues -- 3.18766 3.22378 3.24588 3.25076 3.27675 Beta virt. eigenvalues -- 3.28161 3.30365 3.31741 3.32624 3.33902 Beta virt. eigenvalues -- 3.35221 3.35867 3.37258 3.38376 3.39023 Beta virt. eigenvalues -- 3.41132 3.42492 3.43723 3.45223 3.47266 Beta virt. eigenvalues -- 3.48522 3.50347 3.50641 3.51912 3.52756 Beta virt. eigenvalues -- 3.53334 3.53829 3.54602 3.56125 3.56902 Beta virt. eigenvalues -- 3.57691 3.58523 3.60372 3.62022 3.62444 Beta virt. eigenvalues -- 3.63396 3.65177 3.65586 3.66873 3.67162 Beta virt. eigenvalues -- 3.67943 3.69125 3.70867 3.71613 3.71910 Beta virt. eigenvalues -- 3.74296 3.75191 3.75538 3.75943 3.77119 Beta virt. eigenvalues -- 3.78168 3.80183 3.80931 3.81566 3.82363 Beta virt. eigenvalues -- 3.83600 3.85469 3.87914 3.88022 3.89573 Beta virt. eigenvalues -- 3.90745 3.92019 3.93148 3.94350 3.94954 Beta virt. eigenvalues -- 3.95943 3.96901 3.97886 4.00140 4.00842 Beta virt. eigenvalues -- 4.01956 4.03982 4.04864 4.06070 4.06980 Beta virt. eigenvalues -- 4.07989 4.09452 4.10521 4.11801 4.12090 Beta virt. eigenvalues -- 4.13421 4.14278 4.15855 4.17318 4.19264 Beta virt. eigenvalues -- 4.19441 4.20731 4.22835 4.23961 4.25142 Beta virt. eigenvalues -- 4.26718 4.28415 4.29709 4.30635 4.31461 Beta virt. eigenvalues -- 4.32926 4.36461 4.37297 4.37636 4.39926 Beta virt. eigenvalues -- 4.41458 4.42181 4.43847 4.44720 4.46153 Beta virt. eigenvalues -- 4.46803 4.49196 4.50931 4.51594 4.53156 Beta virt. eigenvalues -- 4.54498 4.55257 4.56299 4.57438 4.58052 Beta virt. eigenvalues -- 4.58756 4.60629 4.61478 4.63430 4.64985 Beta virt. eigenvalues -- 4.66246 4.67345 4.68829 4.70744 4.71454 Beta virt. eigenvalues -- 4.72202 4.75057 4.75782 4.76702 4.77254 Beta virt. eigenvalues -- 4.79633 4.80367 4.82372 4.85691 4.87006 Beta virt. eigenvalues -- 4.87996 4.90102 4.91441 4.92572 4.94137 Beta virt. eigenvalues -- 4.95066 4.95882 4.98163 4.99852 5.02334 Beta virt. eigenvalues -- 5.03944 5.05206 5.06991 5.07549 5.08625 Beta virt. eigenvalues -- 5.10070 5.12148 5.12779 5.13699 5.14877 Beta virt. eigenvalues -- 5.16642 5.18487 5.19460 5.20529 5.21641 Beta virt. eigenvalues -- 5.23367 5.24435 5.25826 5.27305 5.28218 Beta virt. eigenvalues -- 5.28561 5.30992 5.32548 5.35485 5.36697 Beta virt. eigenvalues -- 5.38954 5.39571 5.39959 5.41402 5.46721 Beta virt. eigenvalues -- 5.48574 5.49395 5.50612 5.52518 5.53527 Beta virt. eigenvalues -- 5.54674 5.57282 5.58767 5.59968 5.63176 Beta virt. eigenvalues -- 5.65657 5.66641 5.68169 5.72227 5.76147 Beta virt. eigenvalues -- 5.77330 5.81864 5.83725 5.87648 5.89468 Beta virt. eigenvalues -- 5.90166 5.91307 5.92818 5.94916 5.96687 Beta virt. eigenvalues -- 5.97939 5.99924 6.02306 6.05466 6.08029 Beta virt. eigenvalues -- 6.08597 6.12732 6.14975 6.19104 6.22111 Beta virt. eigenvalues -- 6.24156 6.29058 6.35503 6.41857 6.45521 Beta virt. eigenvalues -- 6.46384 6.48644 6.50906 6.55278 6.59784 Beta virt. eigenvalues -- 6.60555 6.62412 6.64719 6.66365 6.66762 Beta virt. eigenvalues -- 6.69972 6.70593 6.74927 6.78000 6.79099 Beta virt. eigenvalues -- 6.81814 6.83023 6.89898 6.95429 6.98882 Beta virt. eigenvalues -- 7.05866 7.08939 7.14660 7.18078 7.19611 Beta virt. eigenvalues -- 7.25208 7.26966 7.27481 7.34991 7.37190 Beta virt. eigenvalues -- 7.47426 7.55186 7.66468 7.77455 7.93423 Beta virt. eigenvalues -- 7.97132 8.25590 8.33839 13.26684 14.77873 Beta virt. eigenvalues -- 16.75765 17.36200 17.66467 17.76236 18.00203 Beta virt. eigenvalues -- 18.45057 19.40316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405109 0.467337 0.008431 -0.011532 -0.035298 -0.029367 2 C 0.467337 6.831159 0.436898 0.423767 -0.397293 0.043960 3 H 0.008431 0.436898 0.360414 0.005826 -0.014418 -0.031320 4 H -0.011532 0.423767 0.005826 0.375122 -0.065934 0.024831 5 C -0.035298 -0.397293 -0.014418 -0.065934 6.358983 -0.868029 6 C -0.029367 0.043960 -0.031320 0.024831 -0.868029 6.752177 7 H -0.015697 0.037542 -0.000717 0.003801 -0.286827 0.560077 8 H -0.029728 -0.146380 -0.013050 -0.005580 -0.033155 0.380027 9 C 0.001785 -0.024036 0.003298 -0.000780 0.177774 -0.105835 10 H 0.002500 0.007671 0.000813 -0.000620 -0.014815 0.014261 11 H 0.000694 -0.010424 0.000279 -0.001102 0.037489 -0.108690 12 C -0.000433 -0.018413 -0.000478 0.000296 -0.023655 -0.017320 13 H 0.000040 0.000732 0.000056 0.000096 0.005407 -0.001895 14 H -0.000040 -0.002518 0.000122 -0.000137 0.018121 -0.028627 15 C -0.010640 -0.065884 -0.013666 -0.021453 -0.226172 -0.042318 16 H -0.003653 -0.045554 -0.010834 0.002250 0.010942 0.018558 17 H -0.000317 -0.004338 0.003006 -0.002295 -0.028939 -0.093153 18 H -0.001320 -0.014128 -0.003457 -0.010779 -0.103750 0.029693 19 O 0.013552 0.072249 0.000647 0.003270 -0.710673 0.162655 20 H 0.009073 -0.019993 -0.004604 0.000607 0.075669 -0.056443 21 O 0.000035 0.000873 -0.000026 0.000067 -0.008084 0.002800 22 O -0.000044 0.000415 0.000058 0.000043 0.008825 -0.017297 7 8 9 10 11 12 1 H -0.015697 -0.029728 0.001785 0.002500 0.000694 -0.000433 2 C 0.037542 -0.146380 -0.024036 0.007671 -0.010424 -0.018413 3 H -0.000717 -0.013050 0.003298 0.000813 0.000279 -0.000478 4 H 0.003801 -0.005580 -0.000780 -0.000620 -0.001102 0.000296 5 C -0.286827 -0.033155 0.177774 -0.014815 0.037489 -0.023655 6 C 0.560077 0.380027 -0.105835 0.014261 -0.108690 -0.017320 7 H 0.634022 -0.079369 -0.043861 -0.006955 -0.079452 -0.016820 8 H -0.079369 0.699404 -0.183249 0.000786 0.052235 -0.033047 9 C -0.043861 -0.183249 6.078299 0.312581 0.254625 -0.217742 10 H -0.006955 0.000786 0.312581 0.530649 0.004303 -0.081507 11 H -0.079452 0.052235 0.254625 0.004303 0.786035 -0.043147 12 C -0.016820 -0.033047 -0.217742 -0.081507 -0.043147 6.170202 13 H 0.000128 -0.008808 -0.003563 -0.034153 -0.000335 0.378857 14 H -0.031481 0.007267 -0.000357 0.019907 0.010177 0.318293 15 C -0.018300 0.042856 -0.021331 -0.015417 -0.011660 0.001517 16 H -0.001209 0.010161 -0.006581 -0.002517 0.000853 0.004971 17 H -0.008494 -0.004668 0.028395 -0.016208 -0.032209 0.006521 18 H 0.003954 0.003788 -0.001884 0.001343 0.005401 -0.003003 19 O 0.040190 -0.004886 -0.013283 -0.003197 0.008379 0.001398 20 H -0.003251 -0.000721 0.011395 -0.001959 -0.000745 0.001729 21 O 0.006070 -0.000911 0.075370 -0.008726 -0.030246 -0.072703 22 O -0.000916 -0.000676 0.010883 -0.018370 -0.035406 -0.031479 13 14 15 16 17 18 1 H 0.000040 -0.000040 -0.010640 -0.003653 -0.000317 -0.001320 2 C 0.000732 -0.002518 -0.065884 -0.045554 -0.004338 -0.014128 3 H 0.000056 0.000122 -0.013666 -0.010834 0.003006 -0.003457 4 H 0.000096 -0.000137 -0.021453 0.002250 -0.002295 -0.010779 5 C 0.005407 0.018121 -0.226172 0.010942 -0.028939 -0.103750 6 C -0.001895 -0.028627 -0.042318 0.018558 -0.093153 0.029693 7 H 0.000128 -0.031481 -0.018300 -0.001209 -0.008494 0.003954 8 H -0.008808 0.007267 0.042856 0.010161 -0.004668 0.003788 9 C -0.003563 -0.000357 -0.021331 -0.006581 0.028395 -0.001884 10 H -0.034153 0.019907 -0.015417 -0.002517 -0.016208 0.001343 11 H -0.000335 0.010177 -0.011660 0.000853 -0.032209 0.005401 12 C 0.378857 0.318293 0.001517 0.004971 0.006521 -0.003003 13 H 0.444485 -0.047896 0.000874 -0.000095 -0.000277 0.000092 14 H -0.047896 0.444100 -0.000028 0.000255 -0.000274 -0.000086 15 C 0.000874 -0.000028 6.473676 0.367304 0.392132 0.459611 16 H -0.000095 0.000255 0.367304 0.370983 -0.007547 -0.007705 17 H -0.000277 -0.000274 0.392132 -0.007547 0.514630 -0.054637 18 H 0.000092 -0.000086 0.459611 -0.007705 -0.054637 0.442620 19 O -0.001059 -0.000719 0.058439 -0.002098 0.024983 0.003663 20 H 0.000151 -0.000063 0.006306 0.001168 0.017171 -0.010178 21 O -0.070623 0.054680 0.000282 0.000027 0.001043 -0.000215 22 O 0.029574 -0.002131 -0.000347 -0.000048 0.000728 0.000002 19 20 21 22 1 H 0.013552 0.009073 0.000035 -0.000044 2 C 0.072249 -0.019993 0.000873 0.000415 3 H 0.000647 -0.004604 -0.000026 0.000058 4 H 0.003270 0.000607 0.000067 0.000043 5 C -0.710673 0.075669 -0.008084 0.008825 6 C 0.162655 -0.056443 0.002800 -0.017297 7 H 0.040190 -0.003251 0.006070 -0.000916 8 H -0.004886 -0.000721 -0.000911 -0.000676 9 C -0.013283 0.011395 0.075370 0.010883 10 H -0.003197 -0.001959 -0.008726 -0.018370 11 H 0.008379 -0.000745 -0.030246 -0.035406 12 C 0.001398 0.001729 -0.072703 -0.031479 13 H -0.001059 0.000151 -0.070623 0.029574 14 H -0.000719 -0.000063 0.054680 -0.002131 15 C 0.058439 0.006306 0.000282 -0.000347 16 H -0.002098 0.001168 0.000027 -0.000048 17 H 0.024983 0.017171 0.001043 0.000728 18 H 0.003663 -0.010178 -0.000215 0.000002 19 O 8.993827 0.147827 -0.000230 -0.001451 20 H 0.147827 0.738102 0.000105 0.000109 21 O -0.000230 0.000105 8.550425 -0.281969 22 O -0.001451 0.000109 -0.281969 8.682300 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000392 -0.001673 -0.000153 0.000297 0.001303 -0.001110 2 C -0.001673 0.011055 0.000860 -0.000544 -0.010365 0.006659 3 H -0.000153 0.000860 0.000216 0.000011 -0.000935 0.000321 4 H 0.000297 -0.000544 0.000011 0.000469 0.000504 0.000085 5 C 0.001303 -0.010365 -0.000935 0.000504 0.007780 -0.021091 6 C -0.001110 0.006659 0.000321 0.000085 -0.021091 0.066937 7 H -0.000485 0.017820 0.001533 -0.000404 -0.008634 0.028933 8 H 0.000625 -0.017044 -0.001155 0.000231 0.020603 -0.039275 9 C 0.000573 0.002091 -0.000210 -0.000292 0.010798 0.008371 10 H -0.000069 -0.002462 -0.000083 -0.000019 -0.000410 -0.004890 11 H -0.000286 -0.006027 -0.000382 -0.000127 -0.006562 -0.040115 12 C 0.000103 -0.001416 0.000010 -0.000090 0.005351 -0.004106 13 H 0.000094 0.000897 0.000031 0.000026 -0.000436 0.001194 14 H -0.000101 -0.000729 -0.000067 -0.000019 -0.000911 -0.006046 15 C 0.000154 0.000136 -0.000018 -0.000032 -0.000277 0.003923 16 H 0.000064 -0.002189 -0.000213 0.000048 0.002354 -0.001840 17 H 0.000081 0.003029 0.000173 0.000031 0.002247 0.004557 18 H -0.000133 0.000982 0.000118 -0.000417 -0.003605 -0.001189 19 O 0.000041 -0.000238 -0.000014 -0.000039 0.000459 0.000708 20 H 0.000154 -0.000953 -0.000071 0.000188 0.001302 -0.000157 21 O 0.000005 -0.000220 0.000007 -0.000021 -0.000376 -0.002496 22 O 0.000027 0.000314 0.000008 0.000013 0.000864 0.000784 7 8 9 10 11 12 1 H -0.000485 0.000625 0.000573 -0.000069 -0.000286 0.000103 2 C 0.017820 -0.017044 0.002091 -0.002462 -0.006027 -0.001416 3 H 0.001533 -0.001155 -0.000210 -0.000083 -0.000382 0.000010 4 H -0.000404 0.000231 -0.000292 -0.000019 -0.000127 -0.000090 5 C -0.008634 0.020603 0.010798 -0.000410 -0.006562 0.005351 6 C 0.028933 -0.039275 0.008371 -0.004890 -0.040115 -0.004106 7 H 0.076480 -0.049256 -0.014104 -0.004095 -0.028117 -0.013667 8 H -0.049256 0.064326 -0.018741 0.007423 0.018254 0.016206 9 C -0.014104 -0.018741 0.125907 -0.012470 -0.083847 0.014120 10 H -0.004095 0.007423 -0.012470 0.010304 0.001013 0.005481 11 H -0.028117 0.018254 -0.083847 0.001013 0.118507 0.021907 12 C -0.013667 0.016206 0.014120 0.005481 0.021907 -0.082460 13 H 0.005584 -0.006909 0.006955 -0.000452 -0.012747 0.006806 14 H -0.006241 0.004078 -0.015091 -0.000233 0.009557 0.024283 15 C -0.000965 0.000468 -0.002105 -0.001340 -0.000740 -0.000445 16 H -0.006098 0.002179 0.003037 0.000666 0.003561 0.000482 17 H -0.000259 -0.000766 -0.003151 -0.000474 -0.002075 -0.001438 18 H 0.002548 -0.001116 -0.000349 -0.000573 -0.000953 0.000010 19 O -0.000604 0.000553 -0.001499 0.000544 0.000553 0.000225 20 H -0.001119 0.001517 -0.001218 0.000463 0.000609 -0.000034 21 O -0.000798 -0.000210 -0.017856 -0.002946 0.036453 -0.022746 22 O 0.000468 -0.000168 0.005632 0.008921 -0.020029 0.019310 13 14 15 16 17 18 1 H 0.000094 -0.000101 0.000154 0.000064 0.000081 -0.000133 2 C 0.000897 -0.000729 0.000136 -0.002189 0.003029 0.000982 3 H 0.000031 -0.000067 -0.000018 -0.000213 0.000173 0.000118 4 H 0.000026 -0.000019 -0.000032 0.000048 0.000031 -0.000417 5 C -0.000436 -0.000911 -0.000277 0.002354 0.002247 -0.003605 6 C 0.001194 -0.006046 0.003923 -0.001840 0.004557 -0.001189 7 H 0.005584 -0.006241 -0.000965 -0.006098 -0.000259 0.002548 8 H -0.006909 0.004078 0.000468 0.002179 -0.000766 -0.001116 9 C 0.006955 -0.015091 -0.002105 0.003037 -0.003151 -0.000349 10 H -0.000452 -0.000233 -0.001340 0.000666 -0.000474 -0.000573 11 H -0.012747 0.009557 -0.000740 0.003561 -0.002075 -0.000953 12 C 0.006806 0.024283 -0.000445 0.000482 -0.001438 0.000010 13 H 0.002600 -0.004540 -0.000152 -0.000116 0.000133 0.000017 14 H -0.004540 0.004179 0.000172 0.000123 0.000025 0.000002 15 C -0.000152 0.000172 0.003634 -0.002146 -0.001025 0.001235 16 H -0.000116 0.000123 -0.002146 0.005349 -0.001808 -0.003763 17 H 0.000133 0.000025 -0.001025 -0.001808 0.001009 0.001512 18 H 0.000017 0.000002 0.001235 -0.003763 0.001512 0.006304 19 O -0.000079 0.000027 -0.000268 0.000160 -0.001004 -0.000041 20 H -0.000048 0.000023 -0.000395 0.000315 -0.000399 -0.000662 21 O 0.007701 -0.006650 0.000305 0.000089 -0.000446 0.000040 22 O -0.011498 0.002872 -0.000171 -0.000072 0.000184 0.000006 19 20 21 22 1 H 0.000041 0.000154 0.000005 0.000027 2 C -0.000238 -0.000953 -0.000220 0.000314 3 H -0.000014 -0.000071 0.000007 0.000008 4 H -0.000039 0.000188 -0.000021 0.000013 5 C 0.000459 0.001302 -0.000376 0.000864 6 C 0.000708 -0.000157 -0.002496 0.000784 7 H -0.000604 -0.001119 -0.000798 0.000468 8 H 0.000553 0.001517 -0.000210 -0.000168 9 C -0.001499 -0.001218 -0.017856 0.005632 10 H 0.000544 0.000463 -0.002946 0.008921 11 H 0.000553 0.000609 0.036453 -0.020029 12 C 0.000225 -0.000034 -0.022746 0.019310 13 H -0.000079 -0.000048 0.007701 -0.011498 14 H 0.000027 0.000023 -0.006650 0.002872 15 C -0.000268 -0.000395 0.000305 -0.000171 16 H 0.000160 0.000315 0.000089 -0.000072 17 H -0.001004 -0.000399 -0.000446 0.000184 18 H -0.000041 -0.000662 0.000040 0.000006 19 O 0.000143 0.000144 0.000022 0.000066 20 H 0.000144 0.000459 0.000003 -0.000081 21 O 0.000022 0.000003 0.455623 -0.157180 22 O 0.000066 -0.000081 -0.157180 0.854117 Mulliken charges and spin densities: 1 2 1 H 0.229513 -0.000096 2 C -1.573640 -0.000015 3 H 0.272721 -0.000015 4 H 0.280236 -0.000099 5 C 2.123831 -0.000036 6 C -0.588747 0.000158 7 H 0.307566 -0.001480 8 H 0.347705 0.001823 9 C -0.331904 0.006553 10 H 0.309630 0.004299 11 H 0.192944 0.008409 12 C -0.324034 -0.012108 13 H 0.308214 -0.004941 14 H 0.241438 0.004714 15 C -1.355781 -0.000051 16 H 0.300370 0.000184 17 H 0.264747 0.000136 18 H 0.260975 -0.000027 19 O -0.793481 -0.000140 20 H 0.088546 0.000041 21 O -0.218044 0.288304 22 O -0.342803 0.704386 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.791170 -0.000225 5 C 2.123831 -0.000036 6 C 0.066523 0.000501 9 C 0.170670 0.019261 12 C 0.225617 -0.012335 15 C -0.529689 0.000243 19 O -0.704935 -0.000099 21 O -0.218044 0.288304 22 O -0.342803 0.704386 Electronic spatial extent (au): = 1846.0573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8095 Y= 1.7721 Z= 1.0885 Tot= 4.3402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9594 YY= -54.1135 ZZ= -57.1825 XY= 6.7559 XZ= -0.3836 YZ= -0.8148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8743 YY= 3.9716 ZZ= 0.9026 XY= 6.7559 XZ= -0.3836 YZ= -0.8148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.4506 YYY= -7.8126 ZZZ= -1.9197 XYY= 0.3813 XXY= 2.4747 XXZ= -4.2391 XZZ= 7.1990 YZZ= 1.0435 YYZ= -1.1875 XYZ= -3.9413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1948.7501 YYYY= -270.0605 ZZZZ= -245.5322 XXXY= 87.5661 XXXZ= 14.8928 YYYX= 19.6940 YYYZ= 14.7400 ZZZX= 3.7678 ZZZY= 4.1906 XXYY= -330.0860 XXZZ= -343.3600 YYZZ= -82.1963 XXYZ= 5.9919 YYXZ= 8.9406 ZZXY= 0.8266 N-N= 4.810880514352D+02 E-N=-2.042322872318D+03 KE= 4.593174073377D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00180 0.00064 0.00060 2 C(13) 0.00003 0.03934 0.01404 0.01312 3 H(1) 0.00000 -0.00848 -0.00303 -0.00283 4 H(1) 0.00003 0.11253 0.04015 0.03754 5 C(13) 0.00050 0.56315 0.20094 0.18785 6 C(13) -0.00085 -0.95620 -0.34120 -0.31895 7 H(1) 0.00009 0.41461 0.14794 0.13830 8 H(1) 0.00000 -0.02074 -0.00740 -0.00692 9 C(13) 0.00659 7.40941 2.64386 2.47151 10 H(1) -0.00006 -0.28900 -0.10312 -0.09640 11 H(1) -0.00020 -0.89225 -0.31838 -0.29762 12 C(13) -0.01107 -12.44996 -4.44245 -4.15286 13 H(1) 0.00309 13.82409 4.93278 4.61122 14 H(1) 0.00036 1.58794 0.56662 0.52968 15 C(13) 0.00002 0.01855 0.00662 0.00619 16 H(1) 0.00000 0.00488 0.00174 0.00163 17 H(1) 0.00000 -0.00489 -0.00175 -0.00163 18 H(1) 0.00000 -0.01635 -0.00583 -0.00545 19 O(17) -0.00001 0.00823 0.00294 0.00275 20 H(1) 0.00000 -0.01816 -0.00648 -0.00606 21 O(17) 0.04066 -24.65044 -8.79589 -8.22250 22 O(17) 0.03952 -23.95503 -8.54775 -7.99054 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000852 -0.000406 -0.000445 2 Atom 0.001149 -0.000518 -0.000631 3 Atom 0.000794 -0.000324 -0.000470 4 Atom 0.000749 -0.000357 -0.000392 5 Atom 0.002752 -0.001253 -0.001499 6 Atom 0.003735 -0.001753 -0.001982 7 Atom 0.002041 -0.000456 -0.001585 8 Atom 0.002489 -0.001050 -0.001439 9 Atom 0.019933 -0.002768 -0.017165 10 Atom 0.012553 -0.005589 -0.006964 11 Atom 0.006302 -0.005300 -0.001002 12 Atom 0.010934 0.000199 -0.011133 13 Atom 0.001208 0.002634 -0.003842 14 Atom 0.000144 0.007203 -0.007348 15 Atom 0.001544 -0.000846 -0.000698 16 Atom 0.001123 -0.000728 -0.000395 17 Atom 0.001774 -0.001008 -0.000766 18 Atom 0.000941 -0.000496 -0.000445 19 Atom 0.002004 -0.001020 -0.000984 20 Atom 0.001240 -0.000589 -0.000651 21 Atom -0.037351 0.205477 -0.168125 22 Atom -0.062618 0.366828 -0.304210 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000396 0.000299 -0.000099 2 Atom -0.000445 0.000113 -0.000029 3 Atom -0.000418 -0.000081 0.000042 4 Atom -0.000101 0.000052 -0.000004 5 Atom 0.000306 0.000080 0.000043 6 Atom -0.002094 0.000756 -0.000225 7 Atom -0.001948 -0.000544 0.000286 8 Atom -0.001800 0.001197 -0.000602 9 Atom 0.015443 0.001686 0.002935 10 Atom 0.001639 0.000790 0.001929 11 Atom 0.000312 -0.006328 -0.000843 12 Atom -0.012693 0.003964 0.000384 13 Atom -0.011752 0.008209 -0.006926 14 Atom -0.011224 -0.002618 0.002158 15 Atom 0.000124 -0.000686 -0.000024 16 Atom -0.000160 -0.000787 0.000075 17 Atom 0.000664 -0.001130 -0.000263 18 Atom 0.000188 -0.000355 -0.000048 19 Atom 0.000313 0.000686 -0.000005 20 Atom 0.000391 0.000305 0.000085 21 Atom 0.856743 -0.698452 -0.853104 22 Atom 1.652646 -1.303283 -1.520528 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.282 -0.101 -0.094 0.1101 0.8146 0.5695 1 H(1) Bbb -0.0005 -0.269 -0.096 -0.090 -0.3250 -0.5119 0.7952 Bcc 0.0010 0.551 0.197 0.184 0.9393 -0.2726 0.2084 Baa -0.0006 -0.086 -0.031 -0.029 -0.0344 0.1142 0.9929 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.2476 0.9635 -0.1023 Bcc 0.0013 0.170 0.061 0.057 0.9683 -0.2423 0.0614 Baa -0.0005 -0.259 -0.092 -0.086 -0.1201 -0.5294 0.8399 3 H(1) Bbb -0.0005 -0.242 -0.086 -0.081 0.2986 0.7875 0.5391 Bcc 0.0009 0.501 0.179 0.167 0.9468 -0.3155 -0.0635 Baa -0.0004 -0.211 -0.075 -0.070 -0.0480 -0.0312 0.9984 4 H(1) Bbb -0.0004 -0.195 -0.070 -0.065 0.0883 0.9955 0.0353 Bcc 0.0008 0.406 0.145 0.135 0.9949 -0.0898 0.0451 Baa -0.0015 -0.202 -0.072 -0.067 -0.0074 -0.1567 0.9876 5 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 -0.0779 0.9847 0.1556 Bcc 0.0028 0.373 0.133 0.124 0.9969 0.0758 0.0195 Baa -0.0025 -0.330 -0.118 -0.110 0.3274 0.9419 -0.0748 6 C(13) Bbb -0.0021 -0.278 -0.099 -0.093 -0.0893 0.1096 0.9900 Bcc 0.0045 0.609 0.217 0.203 0.9407 -0.3174 0.1200 Baa -0.0017 -0.888 -0.317 -0.296 0.1448 -0.0009 0.9895 7 H(1) Bbb -0.0015 -0.811 -0.290 -0.271 0.4708 0.8796 -0.0681 Bcc 0.0032 1.700 0.606 0.567 0.8703 -0.4757 -0.1278 Baa -0.0019 -1.008 -0.360 -0.336 0.1222 0.7383 0.6633 8 H(1) Bbb -0.0017 -0.912 -0.326 -0.304 -0.4399 -0.5588 0.7031 Bcc 0.0036 1.920 0.685 0.640 0.8897 -0.3777 0.2565 Baa -0.0178 -2.391 -0.853 -0.798 0.0585 -0.2486 0.9668 9 C(13) Bbb -0.0101 -1.356 -0.484 -0.452 -0.4539 0.8560 0.2476 Bcc 0.0279 3.747 1.337 1.250 0.8891 0.4533 0.0628 Baa -0.0083 -4.444 -1.586 -1.482 0.0149 -0.5815 0.8134 10 H(1) Bbb -0.0044 -2.357 -0.841 -0.786 -0.1050 0.8081 0.5796 Bcc 0.0127 6.801 2.427 2.269 0.9944 0.0941 0.0491 Baa -0.0057 -3.020 -1.077 -1.007 0.2149 0.8673 0.4489 11 H(1) Bbb -0.0043 -2.309 -0.824 -0.770 0.4549 -0.4957 0.7398 Bcc 0.0100 5.329 1.901 1.777 0.8642 0.0453 -0.5011 Baa -0.0128 -1.718 -0.613 -0.573 -0.3343 -0.3521 0.8742 12 C(13) Bbb -0.0069 -0.920 -0.328 -0.307 0.4385 0.7630 0.4750 Bcc 0.0197 2.638 0.941 0.880 0.8343 -0.5421 0.1006 Baa -0.0106 -5.649 -2.016 -1.884 0.7604 0.4136 -0.5007 13 H(1) Bbb -0.0082 -4.353 -1.553 -1.452 0.1462 0.6421 0.7525 Bcc 0.0187 10.002 3.569 3.336 -0.6327 0.6454 -0.4278 Baa -0.0088 -4.690 -1.673 -1.564 0.6672 0.3820 0.6395 14 H(1) Bbb -0.0071 -3.796 -1.355 -1.266 -0.4551 -0.4706 0.7559 Bcc 0.0159 8.486 3.028 2.831 -0.5897 0.7954 0.1402 Baa -0.0009 -0.120 -0.043 -0.040 0.2740 -0.2514 0.9283 15 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 0.0232 0.9667 0.2550 Bcc 0.0017 0.234 0.083 0.078 0.9615 0.0483 -0.2707 Baa -0.0007 -0.398 -0.142 -0.133 -0.0884 0.9142 -0.3955 16 H(1) Bbb -0.0007 -0.388 -0.138 -0.129 0.3884 0.3973 0.8314 Bcc 0.0015 0.785 0.280 0.262 0.9172 -0.0801 -0.3902 Baa -0.0012 -0.639 -0.228 -0.213 0.3003 0.2304 0.9256 17 H(1) Bbb -0.0012 -0.617 -0.220 -0.206 -0.2724 0.9507 -0.1483 Bcc 0.0024 1.257 0.448 0.419 0.9141 0.2076 -0.3483 Baa -0.0005 -0.283 -0.101 -0.094 0.2060 0.1982 0.9583 18 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.1656 0.9722 -0.1654 Bcc 0.0011 0.561 0.200 0.187 0.9644 0.1246 -0.2331 Baa -0.0012 0.085 0.030 0.028 -0.2299 0.4895 0.8412 19 O(17) Bbb -0.0010 0.073 0.026 0.024 0.0233 0.8668 -0.4981 Bcc 0.0022 -0.158 -0.056 -0.053 0.9729 0.0949 0.2107 Baa -0.0007 -0.380 -0.135 -0.127 -0.0425 -0.4747 0.8791 20 H(1) Bbb -0.0007 -0.351 -0.125 -0.117 -0.2493 0.8571 0.4508 Bcc 0.0014 0.731 0.261 0.244 0.9675 0.2000 0.1547 Baa -0.8551 61.871 22.077 20.638 0.0591 0.5962 0.8006 21 O(17) Bbb -0.7713 55.812 19.915 18.617 0.8308 -0.4740 0.2916 Bcc 1.6264 -117.683 -41.992 -39.255 0.5534 0.6479 -0.5234 Baa -1.5329 110.919 39.579 36.999 -0.3397 0.7499 0.5677 22 O(17) Bbb -1.4908 107.870 38.491 35.982 0.7531 -0.1447 0.6418 Bcc 3.0237 -218.789 -78.070 -72.980 0.5634 0.6455 -0.5156 --------------------------------------------------------------------------------- 1\1\GINC-NODE137\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M038\\0,2\H,2.82490354 86,-1.2307716161,-1.4548527058\C,2.9800640694,-0.8271158132,-0.4546611 32\H,3.1123996328,-1.6563463474,0.2414244781\H,3.9032328302,-0.2439970 056,-0.4595415997\C,1.7976362074,0.0493100494,-0.047651581\C,0.5055996 137,-0.7676980016,-0.1279316552\H,0.6214458017,-1.6564953079,0.4978814 87\H,0.4095031467,-1.1160151819,-1.1596709457\C,-0.7576000254,-0.01261 80208,0.2701365605\H,-0.8135117762,0.9294421048,-0.2741423486\H,-0.749 8398675,0.2169168664,1.3368327147\C,-1.9913000538,-0.8339058112,-0.037 7181804\H,-2.0994858149,-1.0221808396,-1.1056910904\H,-1.9975831404,-1 .7795789879,0.5048354334\C,2.0245394163,0.6305163283,1.3461573657\H,2. 0477701629,-0.1575980717,2.0999565388\H,1.2394122814,1.3389858019,1.60 42881177\H,2.9808984538,1.1562608713,1.3849763626\O,1.6367843685,1.105 5417601,-0.994175265\H,2.4105703129,1.6693107791,-0.9617196051\O,-3.19 37874266,-0.1687199437,0.4103306051\O,-3.5170657415,0.8189163875,-0.37 37685548\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0456705\S2=0.7545 93\S2-1=0.\S2A=0.750014\RMSD=5.571e-09\RMSF=6.969e-06\Dipole=1.5009311 ,-0.7162157,0.3873525\Quadrupole=-3.5961117,2.8832223,0.7128894,5.0260 849,0.5208114,0.6472466\PG=C01 [X(C6H13O3)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 5 days 8 hours 8 minutes 54.2 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 23:58:15 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-r038-avtz.chk" ---- M038 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.8249035486,-1.2307716161,-1.4548527058 C,0,2.9800640694,-0.8271158132,-0.454661132 H,0,3.1123996328,-1.6563463474,0.2414244781 H,0,3.9032328302,-0.2439970056,-0.4595415997 C,0,1.7976362074,0.0493100494,-0.047651581 C,0,0.5055996137,-0.7676980016,-0.1279316552 H,0,0.6214458017,-1.6564953079,0.497881487 H,0,0.4095031467,-1.1160151819,-1.1596709457 C,0,-0.7576000254,-0.0126180208,0.2701365605 H,0,-0.8135117762,0.9294421048,-0.2741423486 H,0,-0.7498398675,0.2169168664,1.3368327147 C,0,-1.9913000538,-0.8339058112,-0.0377181804 H,0,-2.0994858149,-1.0221808396,-1.1056910904 H,0,-1.9975831404,-1.7795789879,0.5048354334 C,0,2.0245394163,0.6305163283,1.3461573657 H,0,2.0477701629,-0.1575980717,2.0999565388 H,0,1.2394122814,1.3389858019,1.6042881177 H,0,2.9808984538,1.1562608713,1.3849763626 O,0,1.6367843685,1.1055417601,-0.994175265 H,0,2.4105703129,1.6693107791,-0.9617196051 O,0,-3.1937874266,-0.1687199437,0.4103306051 O,0,-3.5170657415,0.8189163875,-0.3737685548 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5271 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5308 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5271 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4274 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0932 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5246 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5137 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4454 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.092 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9579 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3018 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7493 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3069 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3034 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.835 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1116 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4472 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4665 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2828 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.5855 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1115 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.3699 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8985 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.3288 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.0825 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.9172 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8913 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.9386 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3539 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8987 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7046 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.7 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.8706 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0104 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.5876 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9588 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9685 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.4266 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.7085 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.4987 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 103.8936 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.0335 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9142 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2309 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7668 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7355 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0519 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7842 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.6556 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.995 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.208 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.1015 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.6842 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.1128 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.7806 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.6896 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.5134 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.5931 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 55.9673 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.9945 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.3345 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.7481 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 178.29 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.6191 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 173.7347 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 58.7729 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.8981 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.8996 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.0399 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.4109 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.3523 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.7081 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.6629 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.1807 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.1203 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.5087 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -64.3146 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 177.9983 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 57.0238 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 51.1093 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -67.9487 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 171.5806 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 173.6144 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 54.5563 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -65.9144 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -69.3197 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 171.6222 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 51.1515 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -63.1863 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 60.5055 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 176.3828 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 57.8128 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -178.4955 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -62.6182 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 175.09 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -61.2182 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 54.6591 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 75.1633 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -47.8557 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -164.1026 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 2.824904 -1.230772 -1.454853 2 6 0 2.980064 -0.827116 -0.454661 3 1 0 3.112400 -1.656346 0.241424 4 1 0 3.903233 -0.243997 -0.459542 5 6 0 1.797636 0.049310 -0.047652 6 6 0 0.505600 -0.767698 -0.127932 7 1 0 0.621446 -1.656495 0.497881 8 1 0 0.409503 -1.116015 -1.159671 9 6 0 -0.757600 -0.012618 0.270137 10 1 0 -0.813512 0.929442 -0.274142 11 1 0 -0.749840 0.216917 1.336833 12 6 0 -1.991300 -0.833906 -0.037718 13 1 0 -2.099486 -1.022181 -1.105691 14 1 0 -1.997583 -1.779579 0.504835 15 6 0 2.024539 0.630516 1.346157 16 1 0 2.047770 -0.157598 2.099957 17 1 0 1.239412 1.338986 1.604288 18 1 0 2.980898 1.156261 1.384976 19 8 0 1.636784 1.105542 -0.994175 20 1 0 2.410570 1.669311 -0.961720 21 8 0 -3.193787 -0.168720 0.410331 22 8 0 -3.517066 0.818916 -0.373769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089677 0.000000 3 H 1.772322 1.090720 0.000000 4 H 1.768378 1.091921 1.763945 0.000000 5 C 2.161967 1.527061 2.172886 2.165461 0.000000 6 C 2.711886 2.496649 2.778763 3.453714 1.530786 7 H 2.974834 2.675498 2.504121 3.698910 2.142616 8 H 2.436075 2.681098 3.092034 3.668343 2.126378 9 C 4.158584 3.893440 4.204707 4.723275 2.575666 10 H 4.393025 4.184412 4.729153 4.864053 2.764783 11 H 4.761103 4.267510 4.430116 5.009041 2.904225 12 C 5.036029 4.988822 5.177072 5.938977 3.890528 13 H 4.941157 5.124814 5.420391 6.087340 4.177930 14 H 5.234305 5.157983 5.118251 6.173141 4.248972 15 C 3.456969 2.506126 2.762900 2.748602 1.527085 16 H 3.793719 2.800624 2.614158 3.162473 2.172003 17 H 4.298346 3.458488 3.786488 3.723059 2.168820 18 H 3.713070 2.705189 3.039040 2.492723 2.162839 19 O 2.661242 2.414672 3.366329 2.691445 1.427377 20 H 2.970746 2.610283 3.605567 2.478098 1.958472 21 O 6.389953 6.268823 6.481478 7.150527 5.017130 22 O 6.752077 6.702885 7.103182 7.496531 5.380028 6 7 8 9 10 6 C 0.000000 7 H 1.093171 0.000000 8 H 1.093181 1.756280 0.000000 9 C 1.524558 2.157769 2.150341 0.000000 10 H 2.154464 3.056501 2.542405 1.089423 0.000000 11 H 2.165902 2.468590 3.058319 1.091140 1.762665 12 C 2.499406 2.791050 2.664999 1.513705 2.133654 13 H 2.794145 3.221377 2.511323 2.170893 2.480733 14 H 2.773125 2.621929 3.000827 2.171357 3.057389 15 C 2.536754 2.814012 3.455125 3.051515 3.281655 16 H 2.777408 2.616818 3.771956 3.352516 3.873621 17 H 2.824391 3.252526 3.788832 2.755876 2.812601 18 H 3.481036 3.776976 4.272065 4.072532 4.147490 19 O 2.353505 3.299393 2.543408 2.929478 2.559963 20 H 3.203612 4.048751 3.435330 3.792579 3.378590 21 O 3.786022 4.095991 4.043016 2.445206 2.709276 22 O 4.331237 4.900481 4.447420 2.953086 2.707646 11 12 13 14 15 11 H 0.000000 12 C 2.129517 0.000000 13 H 3.053331 1.089825 0.000000 14 H 2.497014 1.090276 1.782647 0.000000 15 C 2.805055 4.492951 5.074500 4.763806 0.000000 16 H 2.923909 4.619646 5.312571 4.641133 1.090815 17 H 2.299499 4.225535 4.905847 4.627352 1.088570 18 H 3.847479 5.541442 6.062948 5.846288 1.092033 19 O 3.452423 4.223655 4.301088 4.876431 2.419330 20 H 4.169051 5.147459 5.254090 5.785969 2.560158 21 O 2.641969 1.445405 2.055289 2.008657 5.361482 22 O 3.308489 2.274360 2.436161 3.135754 5.805431 16 17 18 19 20 16 H 0.000000 17 H 1.771692 0.000000 18 H 1.762995 1.764727 0.000000 19 O 3.367207 2.639017 2.733053 0.000000 20 H 3.583724 2.839916 2.468902 0.957932 0.000000 21 O 5.507167 4.832388 6.390012 5.189490 6.055552 22 O 6.167681 5.177573 6.740217 5.198964 6.017119 21 22 21 O 0.000000 22 O 1.301824 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 -2.831182 1.279446 -1.384702 2 6 0 -2.976665 0.836728 -0.399699 3 1 0 -3.104353 1.637871 0.329367 4 1 0 -3.898742 0.252189 -0.419187 5 6 0 -1.789011 -0.052275 -0.037667 6 6 0 -0.499280 0.770119 -0.097399 7 1 0 -0.611218 1.633562 0.563630 8 1 0 -0.413036 1.158639 -1.115563 9 6 0 0.768834 0.002897 0.259722 10 1 0 0.821666 -0.917082 -0.321388 11 1 0 0.771010 -0.268099 1.316672 12 6 0 1.998195 0.838317 -0.026720 13 1 0 2.096507 1.068359 -1.087443 14 1 0 2.007533 1.762113 0.552258 15 6 0 -2.002394 -0.687925 1.334341 16 1 0 -2.020390 0.070124 2.118505 17 1 0 -1.213667 -1.404177 1.557677 18 1 0 -2.957378 -1.216913 1.361050 19 8 0 -1.634613 -1.070411 -1.026084 20 1 0 -2.407017 -1.636739 -1.008829 21 8 0 3.205876 0.158836 0.384387 22 8 0 3.524012 -0.796732 -0.440492 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5646915 0.6467335 0.6331550 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 481.1023553087 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 = 481.0880514352 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r038-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) = -462.045670481 A.U. after 1 cycles NFock= 1 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 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 0.12360614D+03 **** Warning!!: The largest beta MO coefficient is 0.12425410D+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= 6.61D+01 1.17D+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= 7.03D+00 3.27D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.23D-01 6.91D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.49D-03 8.48D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.41D-05 9.43D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.37D-07 8.52D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.99D-09 8.14D-06. 37 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.45D-11 8.53D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.98D-13 6.87D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.03D-14 8.85D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-15 1.87D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 6.29D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 511 with 69 vectors. Isotropic polarizability for W= 0.000000 89.83 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 -- -19.36923 -19.31640 -19.25567 -10.35406 -10.34784 Alpha occ. eigenvalues -- -10.29286 -10.29108 -10.28252 -10.28142 -1.30321 Alpha occ. eigenvalues -- -1.13466 -0.98441 -0.91629 -0.86523 -0.80099 Alpha occ. eigenvalues -- -0.78068 -0.71295 -0.67328 -0.61484 -0.60168 Alpha occ. eigenvalues -- -0.59343 -0.58887 -0.55457 -0.53775 -0.53398 Alpha occ. eigenvalues -- -0.51069 -0.49233 -0.47735 -0.46958 -0.45795 Alpha occ. eigenvalues -- -0.44633 -0.43685 -0.42507 -0.41007 -0.36643 Alpha occ. eigenvalues -- -0.36380 -0.35758 Alpha virt. eigenvalues -- 0.02460 0.03277 0.03618 0.04193 0.05191 Alpha virt. eigenvalues -- 0.05283 0.05572 0.05898 0.06308 0.07502 Alpha virt. eigenvalues -- 0.08103 0.08279 0.08582 0.09994 0.10629 Alpha virt. eigenvalues -- 0.11125 0.11380 0.11798 0.12204 0.12533 Alpha virt. eigenvalues -- 0.12743 0.13490 0.13752 0.13784 0.14048 Alpha virt. eigenvalues -- 0.14586 0.15074 0.15471 0.15847 0.16411 Alpha virt. eigenvalues -- 0.16914 0.17672 0.18061 0.18749 0.19374 Alpha virt. eigenvalues -- 0.20049 0.20275 0.20684 0.21407 0.22075 Alpha virt. eigenvalues -- 0.22244 0.22843 0.23074 0.23541 0.23801 Alpha virt. eigenvalues -- 0.24590 0.24976 0.25370 0.25613 0.26000 Alpha virt. eigenvalues -- 0.26297 0.26796 0.27232 0.27825 0.28518 Alpha virt. eigenvalues -- 0.28730 0.29411 0.30235 0.30677 0.30817 Alpha virt. eigenvalues -- 0.31031 0.31656 0.31962 0.32814 0.33276 Alpha virt. eigenvalues -- 0.33786 0.34547 0.35118 0.35458 0.35547 Alpha virt. eigenvalues -- 0.35999 0.36509 0.36795 0.37367 0.37667 Alpha virt. eigenvalues -- 0.38159 0.38232 0.38792 0.38971 0.39471 Alpha virt. eigenvalues -- 0.40003 0.40251 0.40507 0.41077 0.42162 Alpha virt. eigenvalues -- 0.42394 0.42540 0.42930 0.43144 0.43971 Alpha virt. eigenvalues -- 0.44183 0.44544 0.45424 0.45718 0.45973 Alpha virt. eigenvalues -- 0.46254 0.46611 0.46941 0.47892 0.48231 Alpha virt. eigenvalues -- 0.48743 0.49374 0.50062 0.50541 0.51298 Alpha virt. eigenvalues -- 0.51423 0.52156 0.52552 0.52950 0.53291 Alpha virt. eigenvalues -- 0.54141 0.54403 0.54998 0.55223 0.56022 Alpha virt. eigenvalues -- 0.56820 0.56953 0.58222 0.58558 0.58697 Alpha virt. eigenvalues -- 0.59271 0.60213 0.60945 0.61215 0.61665 Alpha virt. eigenvalues -- 0.62193 0.62544 0.63051 0.63601 0.64922 Alpha virt. eigenvalues -- 0.65047 0.66160 0.66923 0.67635 0.68410 Alpha virt. eigenvalues -- 0.68825 0.70113 0.70613 0.71395 0.71773 Alpha virt. eigenvalues -- 0.72250 0.72970 0.73731 0.74217 0.74857 Alpha virt. eigenvalues -- 0.75628 0.76097 0.76322 0.76980 0.77283 Alpha virt. eigenvalues -- 0.78063 0.78895 0.79131 0.79799 0.80571 Alpha virt. eigenvalues -- 0.80749 0.81654 0.82193 0.82742 0.83390 Alpha virt. eigenvalues -- 0.84172 0.84440 0.84749 0.85574 0.86102 Alpha virt. eigenvalues -- 0.86849 0.87357 0.88033 0.88210 0.89019 Alpha virt. eigenvalues -- 0.89373 0.90154 0.90573 0.91280 0.91900 Alpha virt. eigenvalues -- 0.92213 0.92773 0.93021 0.93476 0.94294 Alpha virt. eigenvalues -- 0.95160 0.96172 0.96531 0.97121 0.97828 Alpha virt. eigenvalues -- 0.98256 0.99075 0.99433 0.99498 1.00604 Alpha virt. eigenvalues -- 1.01609 1.02424 1.02959 1.03422 1.03936 Alpha virt. eigenvalues -- 1.04829 1.05129 1.05861 1.06296 1.06958 Alpha virt. eigenvalues -- 1.07502 1.07690 1.08068 1.09251 1.09555 Alpha virt. eigenvalues -- 1.10226 1.10771 1.11495 1.11893 1.12896 Alpha virt. eigenvalues -- 1.13204 1.13712 1.14413 1.14923 1.15548 Alpha virt. eigenvalues -- 1.17040 1.17376 1.17437 1.19113 1.19666 Alpha virt. eigenvalues -- 1.20028 1.21025 1.21153 1.21918 1.22422 Alpha virt. eigenvalues -- 1.22764 1.23914 1.24534 1.24938 1.26355 Alpha virt. eigenvalues -- 1.27267 1.27991 1.29770 1.30039 1.30764 Alpha virt. eigenvalues -- 1.31320 1.32557 1.33431 1.34295 1.34941 Alpha virt. eigenvalues -- 1.36045 1.36520 1.36925 1.38013 1.38421 Alpha virt. eigenvalues -- 1.39430 1.40368 1.40928 1.41642 1.41830 Alpha virt. eigenvalues -- 1.42995 1.44130 1.44978 1.45344 1.45415 Alpha virt. eigenvalues -- 1.45981 1.46793 1.47899 1.49138 1.49340 Alpha virt. eigenvalues -- 1.50053 1.50615 1.51303 1.52711 1.53565 Alpha virt. eigenvalues -- 1.53956 1.54534 1.55101 1.55924 1.56163 Alpha virt. eigenvalues -- 1.57085 1.57874 1.58641 1.58985 1.59597 Alpha virt. eigenvalues -- 1.60125 1.60708 1.61301 1.61543 1.62885 Alpha virt. eigenvalues -- 1.63573 1.64313 1.64576 1.64817 1.65104 Alpha virt. eigenvalues -- 1.65743 1.66448 1.67364 1.67713 1.68507 Alpha virt. eigenvalues -- 1.68547 1.69585 1.70576 1.71528 1.72821 Alpha virt. eigenvalues -- 1.73335 1.74045 1.74546 1.75479 1.75848 Alpha virt. eigenvalues -- 1.76112 1.77213 1.77469 1.78062 1.79992 Alpha virt. eigenvalues -- 1.80456 1.80738 1.82351 1.82815 1.83201 Alpha virt. eigenvalues -- 1.84531 1.85463 1.87226 1.87954 1.88201 Alpha virt. eigenvalues -- 1.88807 1.88824 1.89910 1.90819 1.91861 Alpha virt. eigenvalues -- 1.92144 1.93051 1.93855 1.94851 1.95910 Alpha virt. eigenvalues -- 1.97271 1.98217 1.98746 1.98902 2.00731 Alpha virt. eigenvalues -- 2.02159 2.03046 2.03265 2.04114 2.05107 Alpha virt. eigenvalues -- 2.05836 2.07272 2.07563 2.08418 2.09707 Alpha virt. eigenvalues -- 2.10402 2.11608 2.12137 2.12687 2.12909 Alpha virt. eigenvalues -- 2.14236 2.15210 2.16813 2.18267 2.18479 Alpha virt. eigenvalues -- 2.18735 2.19923 2.20737 2.21335 2.22213 Alpha virt. eigenvalues -- 2.23978 2.24415 2.25753 2.26875 2.27648 Alpha virt. eigenvalues -- 2.27986 2.31397 2.31685 2.32206 2.32544 Alpha virt. eigenvalues -- 2.34852 2.35167 2.37076 2.37275 2.39004 Alpha virt. eigenvalues -- 2.40502 2.40824 2.42366 2.43964 2.44893 Alpha virt. eigenvalues -- 2.45493 2.49373 2.50525 2.51907 2.52641 Alpha virt. eigenvalues -- 2.53856 2.55968 2.56557 2.58204 2.59113 Alpha virt. eigenvalues -- 2.62657 2.64017 2.66735 2.67666 2.70359 Alpha virt. eigenvalues -- 2.72265 2.73793 2.75056 2.75527 2.77651 Alpha virt. eigenvalues -- 2.79578 2.81855 2.84764 2.87201 2.89576 Alpha virt. eigenvalues -- 2.90971 2.92218 2.93312 2.95801 2.98217 Alpha virt. eigenvalues -- 2.98896 3.01364 3.03204 3.03637 3.05037 Alpha virt. eigenvalues -- 3.07646 3.11524 3.12796 3.16024 3.18184 Alpha virt. eigenvalues -- 3.22350 3.23805 3.24865 3.27454 3.27899 Alpha virt. eigenvalues -- 3.30275 3.31676 3.32584 3.33759 3.34792 Alpha virt. eigenvalues -- 3.35741 3.37035 3.38339 3.38930 3.40920 Alpha virt. eigenvalues -- 3.42415 3.43583 3.44895 3.47229 3.48483 Alpha virt. eigenvalues -- 3.50277 3.50591 3.51794 3.52712 3.53272 Alpha virt. eigenvalues -- 3.53797 3.54554 3.56103 3.56859 3.57631 Alpha virt. eigenvalues -- 3.58485 3.60329 3.61995 3.62415 3.63351 Alpha virt. eigenvalues -- 3.65130 3.65569 3.66835 3.67122 3.67905 Alpha virt. eigenvalues -- 3.69093 3.70835 3.71573 3.71859 3.74284 Alpha virt. eigenvalues -- 3.75085 3.75505 3.75924 3.77044 3.78141 Alpha virt. eigenvalues -- 3.80161 3.80911 3.81476 3.82331 3.83525 Alpha virt. eigenvalues -- 3.85406 3.87865 3.87974 3.89540 3.90737 Alpha virt. eigenvalues -- 3.91972 3.93054 3.94323 3.94921 3.95875 Alpha virt. eigenvalues -- 3.96793 3.97859 4.00105 4.00808 4.01799 Alpha virt. eigenvalues -- 4.03881 4.04696 4.06007 4.06918 4.07973 Alpha virt. eigenvalues -- 4.09417 4.10447 4.11708 4.12036 4.13408 Alpha virt. eigenvalues -- 4.14249 4.15715 4.17140 4.19231 4.19345 Alpha virt. eigenvalues -- 4.20641 4.22713 4.23915 4.24992 4.26070 Alpha virt. eigenvalues -- 4.28367 4.29510 4.30004 4.31301 4.32724 Alpha virt. eigenvalues -- 4.36403 4.36757 4.37435 4.37725 4.41192 Alpha virt. eigenvalues -- 4.42034 4.43689 4.44688 4.46127 4.46646 Alpha virt. eigenvalues -- 4.49085 4.50507 4.51485 4.52649 4.54414 Alpha virt. eigenvalues -- 4.55170 4.56184 4.57005 4.57934 4.58724 Alpha virt. eigenvalues -- 4.60614 4.61198 4.63359 4.64882 4.66174 Alpha virt. eigenvalues -- 4.67242 4.68721 4.70483 4.70967 4.72041 Alpha virt. eigenvalues -- 4.74642 4.75611 4.76532 4.77188 4.79594 Alpha virt. eigenvalues -- 4.80070 4.82202 4.85514 4.86895 4.87894 Alpha virt. eigenvalues -- 4.90048 4.91389 4.92492 4.94038 4.95002 Alpha virt. eigenvalues -- 4.95826 4.98052 4.99814 5.02241 5.03869 Alpha virt. eigenvalues -- 5.05127 5.06954 5.07462 5.08594 5.10009 Alpha virt. eigenvalues -- 5.12123 5.12643 5.13631 5.14841 5.16632 Alpha virt. eigenvalues -- 5.18411 5.19434 5.20482 5.21593 5.23324 Alpha virt. eigenvalues -- 5.24416 5.25780 5.27279 5.28190 5.28533 Alpha virt. eigenvalues -- 5.30929 5.32501 5.35465 5.36657 5.38946 Alpha virt. eigenvalues -- 5.39542 5.39918 5.41344 5.46713 5.48546 Alpha virt. eigenvalues -- 5.49351 5.50539 5.52369 5.53432 5.54651 Alpha virt. eigenvalues -- 5.57152 5.58728 5.59898 5.63095 5.65492 Alpha virt. eigenvalues -- 5.66542 5.68041 5.72017 5.75968 5.77280 Alpha virt. eigenvalues -- 5.81768 5.83646 5.86786 5.88085 5.89757 Alpha virt. eigenvalues -- 5.91145 5.92588 5.94361 5.96526 5.97869 Alpha virt. eigenvalues -- 5.99774 6.02122 6.05376 6.07530 6.08251 Alpha virt. eigenvalues -- 6.12324 6.14522 6.17726 6.20222 6.20639 Alpha virt. eigenvalues -- 6.25676 6.34991 6.41540 6.43513 6.44944 Alpha virt. eigenvalues -- 6.47459 6.50093 6.55251 6.57839 6.60223 Alpha virt. eigenvalues -- 6.61674 6.64051 6.65991 6.66282 6.68876 Alpha virt. eigenvalues -- 6.69959 6.74366 6.75745 6.76872 6.78443 Alpha virt. eigenvalues -- 6.79467 6.88415 6.91993 6.95580 7.05798 Alpha virt. eigenvalues -- 7.08683 7.10808 7.17551 7.18158 7.23857 Alpha virt. eigenvalues -- 7.24726 7.27055 7.33694 7.37139 7.44359 Alpha virt. eigenvalues -- 7.55176 7.66446 7.76485 7.92137 7.97129 Alpha virt. eigenvalues -- 8.24558 8.33826 13.23741 14.76452 16.75763 Alpha virt. eigenvalues -- 17.36197 17.66458 17.76239 18.00193 18.45047 Alpha virt. eigenvalues -- 19.40313 Beta occ. eigenvalues -- -19.36038 -19.29955 -19.25567 -10.35404 -10.34818 Beta occ. eigenvalues -- -10.29287 -10.29078 -10.28252 -10.28142 -1.27491 Beta occ. eigenvalues -- -1.13465 -0.95636 -0.91229 -0.85912 -0.80097 Beta occ. eigenvalues -- -0.77403 -0.70709 -0.67266 -0.60307 -0.59441 Beta occ. eigenvalues -- -0.58721 -0.56096 -0.54632 -0.53352 -0.51924 Beta occ. eigenvalues -- -0.50848 -0.48656 -0.47176 -0.45846 -0.45492 Beta occ. eigenvalues -- -0.43636 -0.43517 -0.42416 -0.40558 -0.36599 Beta occ. eigenvalues -- -0.34433 Beta virt. eigenvalues -- -0.02623 0.02466 0.03297 0.03622 0.04229 Beta virt. eigenvalues -- 0.05199 0.05332 0.05578 0.05926 0.06371 Beta virt. eigenvalues -- 0.07517 0.08125 0.08369 0.08667 0.10002 Beta virt. eigenvalues -- 0.10649 0.11158 0.11390 0.11808 0.12224 Beta virt. eigenvalues -- 0.12571 0.12758 0.13607 0.13771 0.13850 Beta virt. eigenvalues -- 0.14103 0.14599 0.15147 0.15540 0.15910 Beta virt. eigenvalues -- 0.16439 0.17015 0.17794 0.18096 0.18810 Beta virt. eigenvalues -- 0.19449 0.20179 0.20275 0.20767 0.21555 Beta virt. eigenvalues -- 0.22080 0.22371 0.22862 0.23105 0.23641 Beta virt. eigenvalues -- 0.24068 0.24628 0.25049 0.25421 0.25846 Beta virt. eigenvalues -- 0.26237 0.26599 0.26823 0.27441 0.28022 Beta virt. eigenvalues -- 0.28584 0.28971 0.29479 0.30236 0.30687 Beta virt. eigenvalues -- 0.30830 0.31075 0.31908 0.31999 0.32859 Beta virt. eigenvalues -- 0.33404 0.33807 0.34560 0.35155 0.35487 Beta virt. eigenvalues -- 0.35593 0.36025 0.36527 0.36825 0.37392 Beta virt. eigenvalues -- 0.37701 0.38190 0.38292 0.38815 0.38989 Beta virt. eigenvalues -- 0.39494 0.40018 0.40272 0.40523 0.41110 Beta virt. eigenvalues -- 0.42170 0.42411 0.42578 0.42945 0.43173 Beta virt. eigenvalues -- 0.44021 0.44211 0.44601 0.45441 0.45805 Beta virt. eigenvalues -- 0.45984 0.46305 0.46652 0.46974 0.47912 Beta virt. eigenvalues -- 0.48240 0.48785 0.49406 0.50092 0.50549 Beta virt. eigenvalues -- 0.51308 0.51440 0.52190 0.52581 0.52972 Beta virt. eigenvalues -- 0.53298 0.54145 0.54434 0.55044 0.55272 Beta virt. eigenvalues -- 0.56051 0.56842 0.56973 0.58281 0.58580 Beta virt. eigenvalues -- 0.58742 0.59308 0.60265 0.60980 0.61270 Beta virt. eigenvalues -- 0.61699 0.62234 0.62541 0.63091 0.63656 Beta virt. eigenvalues -- 0.64941 0.65074 0.66197 0.66974 0.67728 Beta virt. eigenvalues -- 0.68475 0.68860 0.70153 0.70653 0.71470 Beta virt. eigenvalues -- 0.71838 0.72280 0.73089 0.73822 0.74237 Beta virt. eigenvalues -- 0.74901 0.75681 0.76221 0.76547 0.77047 Beta virt. eigenvalues -- 0.77488 0.78112 0.78998 0.79241 0.79865 Beta virt. eigenvalues -- 0.80672 0.80825 0.81673 0.82351 0.82781 Beta virt. eigenvalues -- 0.83450 0.84259 0.84486 0.84822 0.85987 Beta virt. eigenvalues -- 0.86148 0.86902 0.87406 0.88133 0.88330 Beta virt. eigenvalues -- 0.89054 0.89445 0.90186 0.90717 0.91342 Beta virt. eigenvalues -- 0.91937 0.92277 0.92841 0.93246 0.93601 Beta virt. eigenvalues -- 0.94356 0.95238 0.96178 0.96597 0.97203 Beta virt. eigenvalues -- 0.97948 0.98282 0.99162 0.99502 0.99586 Beta virt. eigenvalues -- 1.00732 1.01735 1.02474 1.03001 1.03475 Beta virt. eigenvalues -- 1.03970 1.04867 1.05294 1.05891 1.06358 Beta virt. eigenvalues -- 1.07082 1.07596 1.07728 1.08160 1.09350 Beta virt. eigenvalues -- 1.09676 1.10328 1.10783 1.11522 1.11927 Beta virt. eigenvalues -- 1.12968 1.13214 1.13750 1.14435 1.14953 Beta virt. eigenvalues -- 1.15578 1.17089 1.17424 1.17504 1.19141 Beta virt. eigenvalues -- 1.19747 1.20055 1.21049 1.21196 1.22032 Beta virt. eigenvalues -- 1.22460 1.22848 1.23928 1.24622 1.25106 Beta virt. eigenvalues -- 1.26403 1.27297 1.28029 1.29804 1.30089 Beta virt. eigenvalues -- 1.30787 1.31425 1.32620 1.33541 1.34391 Beta virt. eigenvalues -- 1.34971 1.36060 1.36592 1.37034 1.38039 Beta virt. eigenvalues -- 1.38507 1.39465 1.40445 1.40996 1.41772 Beta virt. eigenvalues -- 1.41902 1.43106 1.44169 1.45009 1.45400 Beta virt. eigenvalues -- 1.45480 1.46142 1.46807 1.47921 1.49236 Beta virt. eigenvalues -- 1.49529 1.50112 1.50627 1.51323 1.52800 Beta virt. eigenvalues -- 1.53602 1.53985 1.54588 1.55139 1.55968 Beta virt. eigenvalues -- 1.56227 1.57146 1.57908 1.58746 1.59006 Beta virt. eigenvalues -- 1.59629 1.60210 1.60766 1.61336 1.61622 Beta virt. eigenvalues -- 1.62943 1.63629 1.64384 1.64630 1.64907 Beta virt. eigenvalues -- 1.65125 1.65767 1.66488 1.67406 1.67740 Beta virt. eigenvalues -- 1.68554 1.68584 1.69687 1.70626 1.71586 Beta virt. eigenvalues -- 1.72882 1.73400 1.74103 1.74589 1.75506 Beta virt. eigenvalues -- 1.75887 1.76201 1.77240 1.77537 1.78105 Beta virt. eigenvalues -- 1.80078 1.80546 1.80782 1.82484 1.82909 Beta virt. eigenvalues -- 1.83262 1.84681 1.85575 1.87304 1.88026 Beta virt. eigenvalues -- 1.88358 1.88841 1.88857 1.89984 1.90857 Beta virt. eigenvalues -- 1.91903 1.92209 1.93205 1.93950 1.95114 Beta virt. eigenvalues -- 1.96047 1.97382 1.98345 1.98836 1.99128 Beta virt. eigenvalues -- 2.00829 2.02321 2.03170 2.03523 2.04268 Beta virt. eigenvalues -- 2.05496 2.06054 2.07555 2.07778 2.09367 Beta virt. eigenvalues -- 2.09801 2.10705 2.11893 2.12425 2.12766 Beta virt. eigenvalues -- 2.13201 2.14531 2.15468 2.17026 2.18644 Beta virt. eigenvalues -- 2.18949 2.18997 2.20197 2.20941 2.21449 Beta virt. eigenvalues -- 2.23022 2.24145 2.24708 2.26057 2.27372 Beta virt. eigenvalues -- 2.27889 2.28429 2.31649 2.32098 2.32336 Beta virt. eigenvalues -- 2.32912 2.34997 2.35401 2.37465 2.37722 Beta virt. eigenvalues -- 2.39168 2.40633 2.40998 2.42464 2.44247 Beta virt. eigenvalues -- 2.45042 2.45724 2.49661 2.50633 2.52117 Beta virt. eigenvalues -- 2.52850 2.54193 2.56005 2.56837 2.58366 Beta virt. eigenvalues -- 2.59308 2.62780 2.64429 2.66803 2.68015 Beta virt. eigenvalues -- 2.70437 2.72483 2.74077 2.75350 2.75604 Beta virt. eigenvalues -- 2.77988 2.79848 2.82089 2.85096 2.87287 Beta virt. eigenvalues -- 2.89913 2.91601 2.92350 2.93576 2.96321 Beta virt. eigenvalues -- 2.98358 2.99199 3.01578 3.03430 3.03895 Beta virt. eigenvalues -- 3.05155 3.07739 3.11580 3.12925 3.16118 Beta virt. eigenvalues -- 3.18766 3.22378 3.24588 3.25076 3.27675 Beta virt. eigenvalues -- 3.28161 3.30365 3.31741 3.32624 3.33902 Beta virt. eigenvalues -- 3.35221 3.35867 3.37258 3.38376 3.39023 Beta virt. eigenvalues -- 3.41132 3.42492 3.43723 3.45223 3.47266 Beta virt. eigenvalues -- 3.48522 3.50347 3.50641 3.51912 3.52756 Beta virt. eigenvalues -- 3.53334 3.53829 3.54602 3.56125 3.56902 Beta virt. eigenvalues -- 3.57691 3.58523 3.60372 3.62022 3.62444 Beta virt. eigenvalues -- 3.63396 3.65177 3.65586 3.66873 3.67162 Beta virt. eigenvalues -- 3.67943 3.69125 3.70867 3.71613 3.71910 Beta virt. eigenvalues -- 3.74296 3.75191 3.75538 3.75943 3.77119 Beta virt. eigenvalues -- 3.78168 3.80183 3.80931 3.81566 3.82363 Beta virt. eigenvalues -- 3.83600 3.85469 3.87914 3.88022 3.89573 Beta virt. eigenvalues -- 3.90745 3.92019 3.93148 3.94350 3.94954 Beta virt. eigenvalues -- 3.95943 3.96901 3.97886 4.00140 4.00842 Beta virt. eigenvalues -- 4.01956 4.03982 4.04864 4.06070 4.06980 Beta virt. eigenvalues -- 4.07989 4.09452 4.10521 4.11801 4.12090 Beta virt. eigenvalues -- 4.13421 4.14278 4.15855 4.17318 4.19264 Beta virt. eigenvalues -- 4.19441 4.20731 4.22835 4.23961 4.25142 Beta virt. eigenvalues -- 4.26718 4.28415 4.29709 4.30635 4.31461 Beta virt. eigenvalues -- 4.32926 4.36461 4.37297 4.37636 4.39926 Beta virt. eigenvalues -- 4.41458 4.42181 4.43847 4.44720 4.46153 Beta virt. eigenvalues -- 4.46803 4.49196 4.50931 4.51594 4.53156 Beta virt. eigenvalues -- 4.54498 4.55257 4.56299 4.57438 4.58052 Beta virt. eigenvalues -- 4.58756 4.60629 4.61478 4.63430 4.64985 Beta virt. eigenvalues -- 4.66246 4.67345 4.68829 4.70744 4.71454 Beta virt. eigenvalues -- 4.72202 4.75057 4.75782 4.76702 4.77254 Beta virt. eigenvalues -- 4.79633 4.80367 4.82372 4.85691 4.87006 Beta virt. eigenvalues -- 4.87996 4.90102 4.91441 4.92572 4.94137 Beta virt. eigenvalues -- 4.95066 4.95882 4.98163 4.99852 5.02334 Beta virt. eigenvalues -- 5.03944 5.05206 5.06991 5.07549 5.08625 Beta virt. eigenvalues -- 5.10070 5.12148 5.12779 5.13699 5.14877 Beta virt. eigenvalues -- 5.16642 5.18487 5.19460 5.20529 5.21641 Beta virt. eigenvalues -- 5.23367 5.24435 5.25826 5.27305 5.28218 Beta virt. eigenvalues -- 5.28561 5.30992 5.32548 5.35485 5.36697 Beta virt. eigenvalues -- 5.38954 5.39571 5.39959 5.41402 5.46721 Beta virt. eigenvalues -- 5.48574 5.49395 5.50612 5.52518 5.53527 Beta virt. eigenvalues -- 5.54674 5.57282 5.58767 5.59968 5.63176 Beta virt. eigenvalues -- 5.65657 5.66641 5.68169 5.72227 5.76147 Beta virt. eigenvalues -- 5.77330 5.81864 5.83725 5.87648 5.89468 Beta virt. eigenvalues -- 5.90166 5.91307 5.92818 5.94916 5.96687 Beta virt. eigenvalues -- 5.97939 5.99924 6.02306 6.05466 6.08029 Beta virt. eigenvalues -- 6.08597 6.12732 6.14975 6.19104 6.22111 Beta virt. eigenvalues -- 6.24156 6.29058 6.35503 6.41857 6.45521 Beta virt. eigenvalues -- 6.46384 6.48644 6.50906 6.55278 6.59784 Beta virt. eigenvalues -- 6.60555 6.62412 6.64719 6.66365 6.66762 Beta virt. eigenvalues -- 6.69972 6.70593 6.74927 6.78000 6.79099 Beta virt. eigenvalues -- 6.81814 6.83023 6.89898 6.95429 6.98882 Beta virt. eigenvalues -- 7.05866 7.08939 7.14660 7.18078 7.19611 Beta virt. eigenvalues -- 7.25208 7.26966 7.27481 7.34991 7.37190 Beta virt. eigenvalues -- 7.47426 7.55186 7.66468 7.77455 7.93423 Beta virt. eigenvalues -- 7.97132 8.25590 8.33839 13.26684 14.77873 Beta virt. eigenvalues -- 16.75765 17.36200 17.66467 17.76236 18.00203 Beta virt. eigenvalues -- 18.45057 19.40316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405109 0.467337 0.008431 -0.011532 -0.035298 -0.029367 2 C 0.467337 6.831159 0.436898 0.423767 -0.397292 0.043959 3 H 0.008431 0.436898 0.360414 0.005825 -0.014418 -0.031320 4 H -0.011532 0.423767 0.005825 0.375122 -0.065934 0.024831 5 C -0.035298 -0.397292 -0.014418 -0.065934 6.358983 -0.868029 6 C -0.029367 0.043959 -0.031320 0.024831 -0.868029 6.752177 7 H -0.015697 0.037542 -0.000717 0.003801 -0.286827 0.560077 8 H -0.029728 -0.146380 -0.013050 -0.005580 -0.033154 0.380027 9 C 0.001785 -0.024036 0.003298 -0.000780 0.177774 -0.105835 10 H 0.002500 0.007671 0.000813 -0.000620 -0.014815 0.014261 11 H 0.000694 -0.010424 0.000279 -0.001102 0.037489 -0.108689 12 C -0.000433 -0.018413 -0.000478 0.000296 -0.023655 -0.017320 13 H 0.000040 0.000732 0.000056 0.000096 0.005407 -0.001895 14 H -0.000040 -0.002518 0.000122 -0.000137 0.018121 -0.028627 15 C -0.010640 -0.065884 -0.013666 -0.021453 -0.226172 -0.042318 16 H -0.003653 -0.045554 -0.010834 0.002250 0.010942 0.018558 17 H -0.000317 -0.004338 0.003006 -0.002295 -0.028939 -0.093153 18 H -0.001320 -0.014129 -0.003457 -0.010779 -0.103750 0.029693 19 O 0.013552 0.072249 0.000647 0.003270 -0.710673 0.162655 20 H 0.009073 -0.019993 -0.004604 0.000607 0.075669 -0.056443 21 O 0.000035 0.000873 -0.000026 0.000067 -0.008084 0.002800 22 O -0.000044 0.000415 0.000058 0.000043 0.008825 -0.017297 7 8 9 10 11 12 1 H -0.015697 -0.029728 0.001785 0.002500 0.000694 -0.000433 2 C 0.037542 -0.146380 -0.024036 0.007671 -0.010424 -0.018413 3 H -0.000717 -0.013050 0.003298 0.000813 0.000279 -0.000478 4 H 0.003801 -0.005580 -0.000780 -0.000620 -0.001102 0.000296 5 C -0.286827 -0.033154 0.177774 -0.014815 0.037489 -0.023655 6 C 0.560077 0.380027 -0.105835 0.014261 -0.108689 -0.017320 7 H 0.634022 -0.079369 -0.043861 -0.006955 -0.079452 -0.016820 8 H -0.079369 0.699404 -0.183249 0.000786 0.052235 -0.033047 9 C -0.043861 -0.183249 6.078300 0.312582 0.254625 -0.217743 10 H -0.006955 0.000786 0.312582 0.530649 0.004303 -0.081507 11 H -0.079452 0.052235 0.254625 0.004303 0.786035 -0.043147 12 C -0.016820 -0.033047 -0.217743 -0.081507 -0.043147 6.170202 13 H 0.000128 -0.008808 -0.003563 -0.034153 -0.000335 0.378857 14 H -0.031481 0.007267 -0.000357 0.019907 0.010177 0.318293 15 C -0.018300 0.042856 -0.021331 -0.015417 -0.011660 0.001517 16 H -0.001209 0.010161 -0.006581 -0.002517 0.000853 0.004971 17 H -0.008494 -0.004668 0.028395 -0.016208 -0.032209 0.006521 18 H 0.003954 0.003788 -0.001884 0.001343 0.005401 -0.003003 19 O 0.040190 -0.004886 -0.013283 -0.003197 0.008379 0.001398 20 H -0.003251 -0.000721 0.011395 -0.001959 -0.000745 0.001729 21 O 0.006070 -0.000911 0.075371 -0.008726 -0.030246 -0.072704 22 O -0.000916 -0.000676 0.010883 -0.018370 -0.035406 -0.031479 13 14 15 16 17 18 1 H 0.000040 -0.000040 -0.010640 -0.003653 -0.000317 -0.001320 2 C 0.000732 -0.002518 -0.065884 -0.045554 -0.004338 -0.014129 3 H 0.000056 0.000122 -0.013666 -0.010834 0.003006 -0.003457 4 H 0.000096 -0.000137 -0.021453 0.002250 -0.002295 -0.010779 5 C 0.005407 0.018121 -0.226172 0.010942 -0.028939 -0.103750 6 C -0.001895 -0.028627 -0.042318 0.018558 -0.093153 0.029693 7 H 0.000128 -0.031481 -0.018300 -0.001209 -0.008494 0.003954 8 H -0.008808 0.007267 0.042856 0.010161 -0.004668 0.003788 9 C -0.003563 -0.000357 -0.021331 -0.006581 0.028395 -0.001884 10 H -0.034153 0.019907 -0.015417 -0.002517 -0.016208 0.001343 11 H -0.000335 0.010177 -0.011660 0.000853 -0.032209 0.005401 12 C 0.378857 0.318293 0.001517 0.004971 0.006521 -0.003003 13 H 0.444485 -0.047896 0.000874 -0.000095 -0.000277 0.000092 14 H -0.047896 0.444100 -0.000028 0.000255 -0.000274 -0.000086 15 C 0.000874 -0.000028 6.473676 0.367304 0.392132 0.459611 16 H -0.000095 0.000255 0.367304 0.370983 -0.007547 -0.007705 17 H -0.000277 -0.000274 0.392132 -0.007547 0.514630 -0.054637 18 H 0.000092 -0.000086 0.459611 -0.007705 -0.054637 0.442620 19 O -0.001059 -0.000719 0.058439 -0.002098 0.024983 0.003663 20 H 0.000151 -0.000063 0.006306 0.001168 0.017171 -0.010178 21 O -0.070623 0.054680 0.000282 0.000027 0.001043 -0.000215 22 O 0.029574 -0.002131 -0.000347 -0.000048 0.000728 0.000002 19 20 21 22 1 H 0.013552 0.009073 0.000035 -0.000044 2 C 0.072249 -0.019993 0.000873 0.000415 3 H 0.000647 -0.004604 -0.000026 0.000058 4 H 0.003270 0.000607 0.000067 0.000043 5 C -0.710673 0.075669 -0.008084 0.008825 6 C 0.162655 -0.056443 0.002800 -0.017297 7 H 0.040190 -0.003251 0.006070 -0.000916 8 H -0.004886 -0.000721 -0.000911 -0.000676 9 C -0.013283 0.011395 0.075371 0.010883 10 H -0.003197 -0.001959 -0.008726 -0.018370 11 H 0.008379 -0.000745 -0.030246 -0.035406 12 C 0.001398 0.001729 -0.072704 -0.031479 13 H -0.001059 0.000151 -0.070623 0.029574 14 H -0.000719 -0.000063 0.054680 -0.002131 15 C 0.058439 0.006306 0.000282 -0.000347 16 H -0.002098 0.001168 0.000027 -0.000048 17 H 0.024983 0.017171 0.001043 0.000728 18 H 0.003663 -0.010178 -0.000215 0.000002 19 O 8.993827 0.147827 -0.000230 -0.001451 20 H 0.147827 0.738102 0.000105 0.000109 21 O -0.000230 0.000105 8.550425 -0.281969 22 O -0.001451 0.000109 -0.281969 8.682300 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000392 -0.001673 -0.000153 0.000297 0.001303 -0.001110 2 C -0.001673 0.011055 0.000860 -0.000544 -0.010365 0.006660 3 H -0.000153 0.000860 0.000216 0.000011 -0.000935 0.000321 4 H 0.000297 -0.000544 0.000011 0.000469 0.000504 0.000085 5 C 0.001303 -0.010365 -0.000935 0.000504 0.007780 -0.021092 6 C -0.001110 0.006660 0.000321 0.000085 -0.021092 0.066937 7 H -0.000485 0.017820 0.001533 -0.000404 -0.008634 0.028932 8 H 0.000625 -0.017044 -0.001155 0.000231 0.020603 -0.039275 9 C 0.000573 0.002091 -0.000210 -0.000292 0.010798 0.008371 10 H -0.000069 -0.002462 -0.000083 -0.000019 -0.000410 -0.004890 11 H -0.000286 -0.006027 -0.000382 -0.000127 -0.006562 -0.040115 12 C 0.000103 -0.001416 0.000010 -0.000090 0.005351 -0.004106 13 H 0.000094 0.000897 0.000031 0.000026 -0.000436 0.001194 14 H -0.000101 -0.000729 -0.000067 -0.000019 -0.000911 -0.006046 15 C 0.000154 0.000136 -0.000018 -0.000032 -0.000277 0.003923 16 H 0.000064 -0.002189 -0.000213 0.000048 0.002354 -0.001840 17 H 0.000081 0.003029 0.000173 0.000031 0.002247 0.004557 18 H -0.000133 0.000982 0.000118 -0.000417 -0.003605 -0.001189 19 O 0.000041 -0.000238 -0.000014 -0.000039 0.000459 0.000708 20 H 0.000154 -0.000953 -0.000071 0.000188 0.001302 -0.000157 21 O 0.000005 -0.000220 0.000007 -0.000021 -0.000376 -0.002496 22 O 0.000027 0.000314 0.000008 0.000013 0.000864 0.000784 7 8 9 10 11 12 1 H -0.000485 0.000625 0.000573 -0.000069 -0.000286 0.000103 2 C 0.017820 -0.017044 0.002091 -0.002462 -0.006027 -0.001416 3 H 0.001533 -0.001155 -0.000210 -0.000083 -0.000382 0.000010 4 H -0.000404 0.000231 -0.000292 -0.000019 -0.000127 -0.000090 5 C -0.008634 0.020603 0.010798 -0.000410 -0.006562 0.005351 6 C 0.028932 -0.039275 0.008371 -0.004890 -0.040115 -0.004106 7 H 0.076480 -0.049256 -0.014103 -0.004095 -0.028117 -0.013667 8 H -0.049256 0.064326 -0.018741 0.007423 0.018254 0.016206 9 C -0.014103 -0.018741 0.125908 -0.012470 -0.083847 0.014120 10 H -0.004095 0.007423 -0.012470 0.010304 0.001013 0.005481 11 H -0.028117 0.018254 -0.083847 0.001013 0.118507 0.021907 12 C -0.013667 0.016206 0.014120 0.005481 0.021907 -0.082459 13 H 0.005584 -0.006909 0.006955 -0.000452 -0.012747 0.006806 14 H -0.006241 0.004078 -0.015091 -0.000233 0.009557 0.024283 15 C -0.000965 0.000468 -0.002105 -0.001340 -0.000740 -0.000445 16 H -0.006098 0.002179 0.003037 0.000666 0.003561 0.000482 17 H -0.000259 -0.000766 -0.003151 -0.000474 -0.002075 -0.001438 18 H 0.002548 -0.001116 -0.000349 -0.000573 -0.000953 0.000010 19 O -0.000604 0.000553 -0.001499 0.000544 0.000553 0.000225 20 H -0.001119 0.001517 -0.001218 0.000463 0.000609 -0.000034 21 O -0.000798 -0.000210 -0.017856 -0.002946 0.036453 -0.022746 22 O 0.000468 -0.000168 0.005632 0.008921 -0.020029 0.019310 13 14 15 16 17 18 1 H 0.000094 -0.000101 0.000154 0.000064 0.000081 -0.000133 2 C 0.000897 -0.000729 0.000136 -0.002189 0.003029 0.000982 3 H 0.000031 -0.000067 -0.000018 -0.000213 0.000173 0.000118 4 H 0.000026 -0.000019 -0.000032 0.000048 0.000031 -0.000417 5 C -0.000436 -0.000911 -0.000277 0.002354 0.002247 -0.003605 6 C 0.001194 -0.006046 0.003923 -0.001840 0.004557 -0.001189 7 H 0.005584 -0.006241 -0.000965 -0.006098 -0.000259 0.002548 8 H -0.006909 0.004078 0.000468 0.002179 -0.000766 -0.001116 9 C 0.006955 -0.015091 -0.002105 0.003037 -0.003151 -0.000349 10 H -0.000452 -0.000233 -0.001340 0.000666 -0.000474 -0.000573 11 H -0.012747 0.009557 -0.000740 0.003561 -0.002075 -0.000953 12 C 0.006806 0.024283 -0.000445 0.000482 -0.001438 0.000010 13 H 0.002600 -0.004540 -0.000152 -0.000116 0.000133 0.000017 14 H -0.004540 0.004179 0.000172 0.000123 0.000025 0.000002 15 C -0.000152 0.000172 0.003634 -0.002146 -0.001025 0.001235 16 H -0.000116 0.000123 -0.002146 0.005349 -0.001808 -0.003763 17 H 0.000133 0.000025 -0.001025 -0.001808 0.001009 0.001511 18 H 0.000017 0.000002 0.001235 -0.003763 0.001511 0.006304 19 O -0.000079 0.000027 -0.000268 0.000160 -0.001004 -0.000041 20 H -0.000048 0.000023 -0.000395 0.000315 -0.000399 -0.000662 21 O 0.007701 -0.006650 0.000305 0.000089 -0.000446 0.000040 22 O -0.011498 0.002872 -0.000171 -0.000072 0.000184 0.000006 19 20 21 22 1 H 0.000041 0.000154 0.000005 0.000027 2 C -0.000238 -0.000953 -0.000220 0.000314 3 H -0.000014 -0.000071 0.000007 0.000008 4 H -0.000039 0.000188 -0.000021 0.000013 5 C 0.000459 0.001302 -0.000376 0.000864 6 C 0.000708 -0.000157 -0.002496 0.000784 7 H -0.000604 -0.001119 -0.000798 0.000468 8 H 0.000553 0.001517 -0.000210 -0.000168 9 C -0.001499 -0.001218 -0.017856 0.005632 10 H 0.000544 0.000463 -0.002946 0.008921 11 H 0.000553 0.000609 0.036453 -0.020029 12 C 0.000225 -0.000034 -0.022746 0.019310 13 H -0.000079 -0.000048 0.007701 -0.011498 14 H 0.000027 0.000023 -0.006650 0.002872 15 C -0.000268 -0.000395 0.000305 -0.000171 16 H 0.000160 0.000315 0.000089 -0.000072 17 H -0.001004 -0.000399 -0.000446 0.000184 18 H -0.000041 -0.000662 0.000040 0.000006 19 O 0.000143 0.000144 0.000022 0.000066 20 H 0.000144 0.000459 0.000003 -0.000081 21 O 0.000022 0.000003 0.455623 -0.157180 22 O 0.000066 -0.000081 -0.157180 0.854117 Mulliken charges and spin densities: 1 2 1 H 0.229513 -0.000096 2 C -1.573640 -0.000015 3 H 0.272721 -0.000015 4 H 0.280236 -0.000099 5 C 2.123830 -0.000036 6 C -0.588747 0.000158 7 H 0.307566 -0.001480 8 H 0.347705 0.001823 9 C -0.331904 0.006553 10 H 0.309630 0.004299 11 H 0.192944 0.008409 12 C -0.324034 -0.012108 13 H 0.308214 -0.004941 14 H 0.241438 0.004714 15 C -1.355781 -0.000051 16 H 0.300370 0.000184 17 H 0.264747 0.000136 18 H 0.260975 -0.000027 19 O -0.793481 -0.000140 20 H 0.088546 0.000041 21 O -0.218044 0.288304 22 O -0.342803 0.704386 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.791170 -0.000225 5 C 2.123830 -0.000036 6 C 0.066524 0.000501 9 C 0.170669 0.019261 12 C 0.225617 -0.012335 15 C -0.529689 0.000243 19 O -0.704935 -0.000099 21 O -0.218044 0.288304 22 O -0.342803 0.704386 APT charges: 1 1 H -0.004960 2 C -0.016403 3 H -0.003686 4 H -0.028129 5 C 0.509102 6 C 0.064310 7 H -0.025141 8 H -0.025153 9 C 0.001915 10 H 0.020338 11 H -0.015012 12 C 0.422262 13 H -0.018161 14 H -0.017274 15 C -0.027587 16 H -0.001913 17 H 0.000510 18 H -0.022025 19 O -0.624882 20 H 0.232870 21 O -0.313907 22 O -0.107074 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.053178 5 C 0.509102 6 C 0.014016 9 C 0.007242 12 C 0.386827 15 C -0.051015 19 O -0.392013 21 O -0.313907 22 O -0.107074 Electronic spatial extent (au): = 1846.0573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8095 Y= 1.7721 Z= 1.0885 Tot= 4.3402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9594 YY= -54.1135 ZZ= -57.1825 XY= 6.7559 XZ= -0.3836 YZ= -0.8148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8743 YY= 3.9716 ZZ= 0.9026 XY= 6.7559 XZ= -0.3836 YZ= -0.8148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.4506 YYY= -7.8126 ZZZ= -1.9197 XYY= 0.3813 XXY= 2.4747 XXZ= -4.2391 XZZ= 7.1990 YZZ= 1.0435 YYZ= -1.1875 XYZ= -3.9413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1948.7501 YYYY= -270.0605 ZZZZ= -245.5322 XXXY= 87.5661 XXXZ= 14.8928 YYYX= 19.6940 YYYZ= 14.7400 ZZZX= 3.7678 ZZZY= 4.1906 XXYY= -330.0860 XXZZ= -343.3600 YYZZ= -82.1963 XXYZ= 5.9919 YYXZ= 8.9406 ZZXY= 0.8266 N-N= 4.810880514352D+02 E-N=-2.042322873830D+03 KE= 4.593174080695D+02 Exact polarizability: 103.265 -4.084 85.393 -1.836 1.143 80.834 Approx polarizability: 93.453 -3.129 95.708 -1.744 4.956 91.673 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00180 0.00064 0.00060 2 C(13) 0.00003 0.03934 0.01404 0.01312 3 H(1) 0.00000 -0.00848 -0.00303 -0.00283 4 H(1) 0.00003 0.11253 0.04015 0.03754 5 C(13) 0.00050 0.56315 0.20094 0.18785 6 C(13) -0.00085 -0.95619 -0.34119 -0.31895 7 H(1) 0.00009 0.41461 0.14794 0.13830 8 H(1) 0.00000 -0.02074 -0.00740 -0.00692 9 C(13) 0.00659 7.40940 2.64386 2.47151 10 H(1) -0.00006 -0.28899 -0.10312 -0.09640 11 H(1) -0.00020 -0.89224 -0.31838 -0.29762 12 C(13) -0.01107 -12.44995 -4.44245 -4.15285 13 H(1) 0.00309 13.82409 4.93278 4.61122 14 H(1) 0.00036 1.58793 0.56661 0.52968 15 C(13) 0.00002 0.01855 0.00662 0.00619 16 H(1) 0.00000 0.00488 0.00174 0.00163 17 H(1) 0.00000 -0.00489 -0.00175 -0.00163 18 H(1) 0.00000 -0.01635 -0.00583 -0.00545 19 O(17) -0.00001 0.00823 0.00294 0.00275 20 H(1) 0.00000 -0.01816 -0.00648 -0.00606 21 O(17) 0.04066 -24.65044 -8.79589 -8.22250 22 O(17) 0.03952 -23.95503 -8.54775 -7.99054 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000852 -0.000406 -0.000445 2 Atom 0.001149 -0.000518 -0.000631 3 Atom 0.000794 -0.000324 -0.000470 4 Atom 0.000749 -0.000357 -0.000392 5 Atom 0.002752 -0.001253 -0.001499 6 Atom 0.003735 -0.001753 -0.001982 7 Atom 0.002041 -0.000456 -0.001585 8 Atom 0.002489 -0.001050 -0.001439 9 Atom 0.019933 -0.002768 -0.017165 10 Atom 0.012553 -0.005589 -0.006964 11 Atom 0.006302 -0.005300 -0.001002 12 Atom 0.010934 0.000199 -0.011133 13 Atom 0.001208 0.002634 -0.003842 14 Atom 0.000144 0.007203 -0.007348 15 Atom 0.001544 -0.000846 -0.000698 16 Atom 0.001123 -0.000728 -0.000395 17 Atom 0.001774 -0.001008 -0.000766 18 Atom 0.000941 -0.000496 -0.000445 19 Atom 0.002004 -0.001020 -0.000984 20 Atom 0.001240 -0.000589 -0.000651 21 Atom -0.037351 0.205476 -0.168125 22 Atom -0.062618 0.366828 -0.304210 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000396 0.000299 -0.000099 2 Atom -0.000445 0.000113 -0.000029 3 Atom -0.000418 -0.000081 0.000042 4 Atom -0.000101 0.000052 -0.000004 5 Atom 0.000306 0.000080 0.000043 6 Atom -0.002094 0.000756 -0.000225 7 Atom -0.001948 -0.000544 0.000286 8 Atom -0.001800 0.001197 -0.000602 9 Atom 0.015443 0.001686 0.002935 10 Atom 0.001639 0.000790 0.001929 11 Atom 0.000312 -0.006328 -0.000843 12 Atom -0.012693 0.003964 0.000384 13 Atom -0.011752 0.008209 -0.006926 14 Atom -0.011224 -0.002618 0.002158 15 Atom 0.000124 -0.000686 -0.000024 16 Atom -0.000160 -0.000787 0.000075 17 Atom 0.000664 -0.001130 -0.000263 18 Atom 0.000188 -0.000355 -0.000048 19 Atom 0.000313 0.000686 -0.000005 20 Atom 0.000391 0.000305 0.000085 21 Atom 0.856743 -0.698452 -0.853104 22 Atom 1.652646 -1.303284 -1.520528 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.282 -0.101 -0.094 0.1101 0.8146 0.5695 1 H(1) Bbb -0.0005 -0.269 -0.096 -0.090 -0.3250 -0.5119 0.7952 Bcc 0.0010 0.551 0.197 0.184 0.9393 -0.2726 0.2084 Baa -0.0006 -0.086 -0.031 -0.029 -0.0344 0.1142 0.9929 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.2476 0.9635 -0.1023 Bcc 0.0013 0.170 0.061 0.057 0.9683 -0.2423 0.0614 Baa -0.0005 -0.259 -0.092 -0.086 -0.1201 -0.5294 0.8399 3 H(1) Bbb -0.0005 -0.242 -0.086 -0.081 0.2986 0.7875 0.5391 Bcc 0.0009 0.501 0.179 0.167 0.9468 -0.3155 -0.0635 Baa -0.0004 -0.211 -0.075 -0.070 -0.0480 -0.0312 0.9984 4 H(1) Bbb -0.0004 -0.195 -0.070 -0.065 0.0883 0.9955 0.0353 Bcc 0.0008 0.406 0.145 0.135 0.9949 -0.0898 0.0451 Baa -0.0015 -0.202 -0.072 -0.067 -0.0074 -0.1567 0.9876 5 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 -0.0779 0.9847 0.1556 Bcc 0.0028 0.373 0.133 0.124 0.9969 0.0758 0.0195 Baa -0.0025 -0.330 -0.118 -0.110 0.3274 0.9419 -0.0748 6 C(13) Bbb -0.0021 -0.278 -0.099 -0.093 -0.0893 0.1096 0.9900 Bcc 0.0045 0.609 0.217 0.203 0.9407 -0.3174 0.1200 Baa -0.0017 -0.888 -0.317 -0.296 0.1448 -0.0009 0.9895 7 H(1) Bbb -0.0015 -0.811 -0.290 -0.271 0.4708 0.8796 -0.0681 Bcc 0.0032 1.700 0.606 0.567 0.8703 -0.4757 -0.1278 Baa -0.0019 -1.008 -0.360 -0.336 0.1222 0.7383 0.6633 8 H(1) Bbb -0.0017 -0.912 -0.326 -0.304 -0.4399 -0.5588 0.7031 Bcc 0.0036 1.920 0.685 0.640 0.8897 -0.3777 0.2565 Baa -0.0178 -2.391 -0.853 -0.798 0.0585 -0.2486 0.9668 9 C(13) Bbb -0.0101 -1.356 -0.484 -0.452 -0.4539 0.8560 0.2476 Bcc 0.0279 3.747 1.337 1.250 0.8891 0.4533 0.0628 Baa -0.0083 -4.444 -1.586 -1.482 0.0149 -0.5815 0.8134 10 H(1) Bbb -0.0044 -2.357 -0.841 -0.786 -0.1050 0.8081 0.5796 Bcc 0.0127 6.801 2.427 2.269 0.9944 0.0941 0.0491 Baa -0.0057 -3.020 -1.077 -1.007 0.2149 0.8673 0.4489 11 H(1) Bbb -0.0043 -2.309 -0.824 -0.770 0.4549 -0.4957 0.7398 Bcc 0.0100 5.329 1.901 1.777 0.8642 0.0453 -0.5011 Baa -0.0128 -1.718 -0.613 -0.573 -0.3343 -0.3521 0.8742 12 C(13) Bbb -0.0069 -0.920 -0.328 -0.307 0.4385 0.7630 0.4750 Bcc 0.0197 2.638 0.941 0.880 0.8343 -0.5421 0.1006 Baa -0.0106 -5.649 -2.016 -1.884 0.7604 0.4136 -0.5007 13 H(1) Bbb -0.0082 -4.353 -1.553 -1.452 0.1462 0.6421 0.7525 Bcc 0.0187 10.002 3.569 3.336 -0.6327 0.6454 -0.4278 Baa -0.0088 -4.690 -1.673 -1.564 0.6672 0.3820 0.6395 14 H(1) Bbb -0.0071 -3.796 -1.355 -1.266 -0.4551 -0.4706 0.7559 Bcc 0.0159 8.486 3.028 2.831 -0.5897 0.7954 0.1402 Baa -0.0009 -0.120 -0.043 -0.040 0.2740 -0.2514 0.9283 15 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 0.0232 0.9667 0.2550 Bcc 0.0017 0.234 0.083 0.078 0.9615 0.0483 -0.2707 Baa -0.0007 -0.398 -0.142 -0.133 -0.0884 0.9142 -0.3955 16 H(1) Bbb -0.0007 -0.388 -0.138 -0.129 0.3884 0.3973 0.8315 Bcc 0.0015 0.785 0.280 0.262 0.9172 -0.0801 -0.3902 Baa -0.0012 -0.639 -0.228 -0.213 0.3003 0.2304 0.9256 17 H(1) Bbb -0.0012 -0.617 -0.220 -0.206 -0.2724 0.9507 -0.1483 Bcc 0.0024 1.257 0.448 0.419 0.9141 0.2076 -0.3483 Baa -0.0005 -0.283 -0.101 -0.094 0.2060 0.1982 0.9583 18 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.1656 0.9722 -0.1654 Bcc 0.0011 0.561 0.200 0.187 0.9644 0.1246 -0.2331 Baa -0.0012 0.085 0.030 0.028 -0.2299 0.4895 0.8412 19 O(17) Bbb -0.0010 0.073 0.026 0.024 0.0233 0.8668 -0.4981 Bcc 0.0022 -0.158 -0.056 -0.053 0.9729 0.0949 0.2107 Baa -0.0007 -0.380 -0.135 -0.127 -0.0425 -0.4747 0.8791 20 H(1) Bbb -0.0007 -0.351 -0.125 -0.117 -0.2493 0.8571 0.4508 Bcc 0.0014 0.731 0.261 0.244 0.9675 0.2000 0.1547 Baa -0.8551 61.871 22.077 20.638 0.0591 0.5962 0.8006 21 O(17) Bbb -0.7713 55.812 19.915 18.617 0.8308 -0.4740 0.2916 Bcc 1.6264 -117.683 -41.992 -39.255 0.5534 0.6479 -0.5234 Baa -1.5329 110.919 39.579 36.999 -0.3397 0.7499 0.5677 22 O(17) Bbb -1.4908 107.870 38.491 35.982 0.7531 -0.1447 0.6418 Bcc 3.0237 -218.789 -78.070 -72.980 0.5634 0.6455 -0.5156 --------------------------------------------------------------------------------- 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 --- -8.2311 -5.6065 -0.0013 -0.0009 0.0003 3.9026 Low frequencies --- 39.8419 60.7670 103.1594 Diagonal vibrational polarizability: 21.7743898 21.6274389 41.1362992 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 -- 39.5551 60.7490 103.1409 Red. masses -- 4.1253 4.9183 3.0546 Frc consts -- 0.0038 0.0107 0.0191 IR Inten -- 1.0996 0.1781 2.7204 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.11 -0.19 0.08 -0.10 -0.11 0.10 0.06 -0.03 2 6 0.04 0.00 -0.15 0.01 -0.10 -0.12 0.01 0.05 -0.05 3 1 0.03 0.08 -0.24 -0.13 -0.10 -0.14 -0.01 0.04 -0.04 4 1 0.02 0.03 -0.13 0.06 -0.17 -0.21 0.00 0.08 -0.12 5 6 -0.01 0.00 0.00 0.04 0.00 0.01 -0.04 0.01 0.02 6 6 0.01 -0.03 0.02 -0.01 0.10 0.15 -0.02 -0.02 0.13 7 1 0.03 -0.04 0.03 -0.11 0.06 0.18 -0.03 -0.04 0.15 8 1 0.03 -0.01 0.02 0.04 0.14 0.18 0.03 0.01 0.15 9 6 0.00 -0.07 -0.01 0.00 0.13 0.20 -0.03 -0.03 0.16 10 1 0.05 0.02 -0.14 -0.04 0.07 0.29 -0.13 -0.14 0.32 11 1 -0.07 -0.23 -0.05 0.04 0.25 0.23 0.07 0.17 0.21 12 6 0.00 0.00 0.21 0.01 0.06 0.03 -0.03 -0.12 -0.15 13 1 0.01 0.26 0.26 -0.13 0.04 0.01 -0.11 -0.41 -0.22 14 1 0.00 -0.15 0.43 0.15 0.07 0.02 -0.01 0.04 -0.40 15 6 -0.11 0.13 0.05 -0.05 -0.03 -0.02 -0.15 -0.03 -0.01 16 1 -0.16 0.21 -0.02 -0.25 -0.03 -0.02 -0.27 -0.04 0.00 17 1 -0.14 0.14 0.17 0.01 0.07 0.08 -0.14 0.01 0.06 18 1 -0.12 0.15 0.03 0.01 -0.14 -0.14 -0.13 -0.07 -0.12 19 8 0.02 -0.09 0.11 0.24 0.02 0.02 0.01 0.03 0.00 20 1 -0.02 -0.04 0.08 0.28 -0.04 -0.07 0.00 0.05 -0.07 21 8 0.00 -0.11 0.04 0.02 -0.01 -0.13 0.00 0.01 -0.04 22 8 0.05 0.16 -0.26 -0.25 -0.14 -0.09 0.21 0.07 -0.03 4 5 6 A A A Frequencies -- 129.8439 146.7030 239.0244 Red. masses -- 2.5660 3.3933 1.0861 Frc consts -- 0.0255 0.0430 0.0366 IR Inten -- 2.1632 2.2667 1.2727 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.02 0.06 0.18 0.16 0.03 0.17 0.29 0.14 2 6 -0.06 -0.04 0.04 0.11 0.11 0.00 0.00 -0.02 -0.02 3 1 -0.09 -0.10 0.09 0.19 0.08 0.04 -0.26 -0.25 0.19 4 1 -0.02 -0.10 0.02 0.04 0.22 -0.06 0.07 -0.12 -0.41 5 6 0.00 0.01 -0.04 0.00 -0.04 -0.03 0.00 0.01 0.00 6 6 -0.02 0.04 -0.12 0.06 -0.15 -0.06 0.00 0.00 0.02 7 1 -0.09 0.19 -0.33 0.03 -0.01 -0.24 0.01 -0.01 0.04 8 1 0.05 -0.20 -0.21 0.16 -0.35 -0.13 0.00 0.03 0.03 9 6 -0.05 0.12 0.16 0.05 -0.05 0.19 -0.01 -0.03 -0.01 10 1 -0.03 -0.03 0.40 0.16 -0.14 0.33 -0.03 -0.01 -0.04 11 1 -0.13 0.40 0.23 -0.01 0.12 0.23 -0.01 -0.06 -0.02 12 6 0.02 -0.02 0.03 -0.02 0.03 0.10 -0.02 -0.02 -0.01 13 1 0.02 -0.16 0.01 -0.18 0.08 0.09 -0.03 -0.02 -0.01 14 1 0.13 0.04 -0.07 -0.03 0.02 0.12 -0.04 -0.01 -0.01 15 6 0.12 0.01 -0.02 -0.04 -0.03 -0.03 0.01 0.03 0.02 16 1 0.27 0.00 -0.01 0.14 -0.04 -0.02 0.42 0.01 0.05 17 1 0.10 -0.04 -0.12 -0.14 -0.16 -0.09 -0.19 -0.24 -0.16 18 1 0.09 0.07 0.09 -0.12 0.13 0.01 -0.17 0.36 0.18 19 8 -0.02 0.01 -0.04 -0.14 -0.06 -0.04 0.04 0.00 0.01 20 1 0.06 -0.10 0.10 -0.17 -0.02 0.04 0.01 0.04 -0.05 21 8 -0.06 -0.13 0.07 0.10 0.15 -0.09 -0.01 0.01 -0.01 22 8 0.05 0.04 -0.09 -0.10 0.01 -0.01 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 260.4406 268.6544 287.3305 Red. masses -- 1.0975 1.4605 2.0589 Frc consts -- 0.0439 0.0621 0.1001 IR Inten -- 74.3093 20.1245 1.4995 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.18 -0.10 -0.03 -0.25 -0.17 0.30 0.35 0.18 2 6 0.01 -0.02 -0.02 0.06 0.04 -0.02 0.13 0.08 0.03 3 1 0.12 0.10 -0.13 0.29 0.26 -0.22 0.04 -0.11 0.23 4 1 -0.02 0.02 0.18 -0.02 0.16 0.28 0.11 0.12 -0.28 5 6 0.01 -0.01 0.00 0.03 0.01 0.00 0.05 -0.01 0.01 6 6 0.00 0.00 0.01 0.01 0.00 0.04 0.03 -0.04 -0.04 7 1 0.00 -0.01 0.03 0.02 -0.04 0.09 0.06 0.01 -0.09 8 1 0.01 0.01 0.02 0.03 0.06 0.06 0.03 -0.11 -0.07 9 6 -0.01 -0.01 0.02 -0.04 -0.05 0.01 -0.02 -0.04 -0.02 10 1 -0.01 -0.02 0.04 -0.07 -0.04 -0.01 0.00 -0.05 0.01 11 1 -0.01 0.01 0.03 -0.02 -0.06 0.01 0.00 0.01 -0.01 12 6 -0.02 -0.01 0.00 -0.08 -0.04 -0.02 -0.07 -0.01 -0.05 13 1 -0.03 -0.04 -0.01 -0.08 -0.08 -0.03 -0.03 -0.10 -0.07 14 1 -0.03 0.00 -0.03 -0.12 -0.01 -0.06 -0.12 0.03 -0.12 15 6 0.05 0.01 0.02 0.07 -0.01 -0.01 0.05 -0.01 0.01 16 1 0.17 0.01 0.02 0.34 -0.05 0.03 -0.32 0.03 -0.03 17 1 0.02 -0.04 -0.05 -0.04 -0.18 -0.16 0.23 0.25 0.18 18 1 0.02 0.07 0.09 -0.04 0.18 0.11 0.22 -0.31 -0.12 19 8 0.02 -0.01 0.01 0.05 0.02 -0.02 0.06 -0.03 0.03 20 1 -0.39 0.53 -0.61 0.29 -0.30 0.32 -0.01 0.07 -0.08 21 8 -0.02 0.00 0.00 -0.08 0.01 0.01 -0.14 -0.02 0.05 22 8 -0.01 0.01 0.00 -0.04 0.03 0.00 -0.08 0.06 -0.01 10 11 12 A A A Frequencies -- 297.6543 353.1816 398.7080 Red. masses -- 2.8355 2.3011 2.7848 Frc consts -- 0.1480 0.1691 0.2608 IR Inten -- 5.3156 4.3185 7.6630 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.01 -0.03 -0.23 0.00 0.12 -0.13 -0.05 0.07 2 6 0.11 0.07 -0.02 -0.02 0.00 0.15 0.00 -0.09 0.07 3 1 0.22 0.12 -0.05 0.15 0.00 0.18 0.04 -0.12 0.12 4 1 0.01 0.22 -0.01 -0.04 0.02 0.37 0.03 -0.13 0.16 5 6 0.00 -0.06 0.03 0.02 0.00 0.01 0.03 -0.08 -0.05 6 6 -0.03 0.02 0.01 0.02 -0.02 -0.13 0.05 -0.09 0.09 7 1 -0.10 0.00 0.03 0.10 0.13 -0.31 -0.01 -0.20 0.23 8 1 -0.13 0.05 0.02 -0.01 -0.26 -0.22 0.08 0.10 0.17 9 6 0.06 0.18 -0.06 -0.01 -0.02 -0.03 0.12 0.00 0.02 10 1 0.10 0.16 -0.04 0.02 -0.04 0.01 0.18 -0.01 0.04 11 1 0.12 0.18 -0.06 -0.09 0.02 -0.02 0.23 0.02 0.03 12 6 0.10 0.12 -0.08 -0.01 -0.01 0.00 0.06 0.05 -0.07 13 1 0.21 0.02 -0.09 -0.01 0.01 0.01 0.12 -0.12 -0.10 14 1 0.18 0.16 -0.14 -0.03 -0.02 0.02 0.05 0.13 -0.20 15 6 -0.10 -0.13 -0.01 -0.17 0.01 -0.01 -0.06 0.14 0.04 16 1 0.14 -0.25 0.10 -0.11 0.01 0.00 -0.01 0.38 -0.19 17 1 -0.28 -0.38 -0.17 -0.35 -0.16 0.07 -0.13 0.14 0.30 18 1 -0.25 0.12 -0.05 -0.29 0.23 -0.12 -0.12 0.27 0.16 19 8 -0.04 -0.10 0.07 0.18 0.02 0.01 -0.05 0.01 -0.17 20 1 -0.14 0.03 0.01 0.18 0.02 -0.17 0.02 -0.09 -0.05 21 8 -0.06 -0.08 0.07 0.00 0.01 -0.01 -0.05 -0.03 0.08 22 8 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.08 0.05 -0.02 13 14 15 A A A Frequencies -- 434.3771 475.3849 541.6812 Red. masses -- 2.5805 2.8970 2.9148 Frc consts -- 0.2869 0.3857 0.5039 IR Inten -- 5.5612 4.7869 6.1571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.27 0.17 0.38 -0.12 -0.05 0.09 -0.21 0.02 2 6 0.04 0.07 0.09 0.11 -0.02 -0.04 0.18 -0.16 0.05 3 1 0.32 -0.05 0.28 0.13 0.07 -0.13 0.02 -0.15 0.01 4 1 -0.08 0.26 0.16 0.02 0.14 -0.18 0.29 -0.34 0.08 5 6 -0.01 -0.08 -0.12 -0.03 -0.11 0.10 0.19 0.02 0.02 6 6 -0.10 0.06 0.04 -0.11 -0.05 -0.03 0.08 0.14 -0.02 7 1 -0.26 -0.12 0.24 -0.12 0.06 -0.18 0.03 0.10 0.03 8 1 -0.06 0.32 0.14 -0.22 -0.24 -0.11 0.08 0.18 0.00 9 6 -0.09 0.06 0.02 -0.06 0.07 -0.03 -0.06 0.04 0.00 10 1 -0.13 0.08 -0.01 -0.03 0.07 -0.03 -0.16 0.05 -0.03 11 1 -0.12 0.02 0.00 -0.07 0.05 -0.03 -0.16 0.01 -0.01 12 6 -0.04 0.00 0.05 -0.04 0.05 0.02 -0.08 -0.02 0.03 13 1 -0.10 0.11 0.06 -0.06 0.22 0.06 -0.16 0.09 0.04 14 1 0.03 -0.05 0.13 0.04 -0.04 0.17 -0.06 -0.08 0.11 15 6 0.03 0.08 -0.06 -0.01 -0.02 0.20 -0.04 0.01 -0.04 16 1 0.05 0.22 -0.19 0.02 0.15 0.04 -0.19 -0.02 -0.01 17 1 0.04 0.13 0.04 0.01 0.04 0.34 -0.22 -0.12 0.16 18 1 0.03 0.08 0.06 -0.01 -0.01 0.35 -0.13 0.16 -0.33 19 8 0.05 -0.17 -0.03 0.02 0.12 -0.14 -0.13 0.01 -0.01 20 1 0.00 -0.11 -0.09 0.16 -0.07 -0.18 -0.21 0.13 0.24 21 8 0.02 0.00 -0.06 -0.01 -0.02 -0.06 -0.06 0.01 -0.06 22 8 0.08 -0.05 0.02 0.08 -0.05 0.02 0.05 -0.02 0.02 16 17 18 A A A Frequencies -- 576.4824 764.6442 782.9869 Red. masses -- 3.5337 1.1650 3.6798 Frc consts -- 0.6919 0.4013 1.3292 IR Inten -- 3.7260 1.9200 3.8858 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.03 -0.02 -0.02 0.02 -0.01 -0.20 0.16 -0.04 2 6 -0.07 0.03 -0.01 -0.02 0.02 -0.01 -0.14 0.11 -0.05 3 1 -0.12 0.01 0.00 -0.03 0.02 -0.01 -0.11 0.09 -0.03 4 1 -0.02 -0.06 0.05 -0.02 0.01 -0.02 -0.17 0.14 -0.03 5 6 -0.01 0.05 -0.02 0.01 0.00 -0.01 0.04 0.01 -0.03 6 6 0.08 -0.12 0.05 0.02 0.00 -0.07 0.19 0.18 -0.02 7 1 0.12 -0.08 0.00 0.09 -0.23 0.26 0.20 0.24 -0.08 8 1 0.15 -0.16 0.04 -0.08 0.37 0.07 0.34 0.11 -0.04 9 6 0.11 0.00 0.05 0.01 -0.03 -0.06 0.05 0.01 0.04 10 1 0.31 0.00 0.06 0.04 -0.31 0.40 -0.06 0.15 -0.19 11 1 0.29 0.02 0.06 -0.08 0.51 0.09 0.00 -0.24 -0.02 12 6 -0.09 0.19 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 0.03 13 1 -0.21 0.55 0.05 0.11 0.24 0.05 -0.14 -0.09 0.00 14 1 0.04 -0.03 0.33 -0.13 -0.16 0.20 0.03 0.00 -0.04 15 6 0.01 0.03 -0.07 -0.01 -0.02 0.05 -0.03 -0.11 0.22 16 1 0.04 -0.02 -0.02 -0.03 -0.05 0.08 -0.07 -0.12 0.24 17 1 0.05 0.03 -0.16 -0.03 -0.05 0.07 -0.08 -0.14 0.32 18 1 0.03 0.00 -0.06 -0.02 0.00 0.01 -0.04 -0.08 0.18 19 8 0.02 0.01 0.04 0.01 0.00 0.00 0.00 -0.15 -0.14 20 1 0.01 0.03 0.02 0.02 -0.01 0.00 -0.05 -0.08 -0.04 21 8 -0.22 -0.07 -0.12 0.00 0.00 0.00 -0.07 0.01 -0.03 22 8 0.14 -0.08 0.05 -0.01 0.01 0.00 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 860.9526 931.0079 937.7982 Red. masses -- 1.4394 2.1118 1.8114 Frc consts -- 0.6286 1.0785 0.9386 IR Inten -- 1.8216 14.7316 8.9012 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.02 0.02 0.01 0.15 0.08 -0.36 0.18 -0.03 2 6 0.01 -0.02 0.01 0.06 -0.12 -0.04 0.09 -0.01 -0.05 3 1 0.05 -0.01 0.01 0.50 -0.29 0.22 0.10 -0.21 0.17 4 1 -0.03 0.04 0.00 -0.12 0.16 0.08 0.23 -0.23 0.24 5 6 -0.03 0.00 0.03 -0.12 -0.03 -0.07 0.00 0.10 -0.04 6 6 0.00 0.07 0.10 0.05 0.07 -0.06 -0.03 -0.03 0.03 7 1 0.04 0.33 -0.24 0.10 0.00 0.05 -0.01 0.03 -0.04 8 1 0.02 -0.33 -0.05 0.10 0.19 -0.01 0.02 -0.11 0.01 9 6 0.01 -0.01 -0.02 0.06 -0.01 0.02 -0.04 -0.02 -0.01 10 1 -0.35 -0.10 0.09 0.13 0.03 -0.03 -0.08 -0.04 0.02 11 1 0.30 0.13 0.03 -0.05 -0.07 0.00 0.08 0.04 0.01 12 6 0.06 -0.07 -0.07 0.07 -0.06 0.04 -0.07 0.08 -0.04 13 1 0.20 0.38 0.04 -0.06 -0.09 0.02 0.04 0.08 -0.03 14 1 -0.14 -0.29 0.30 0.14 -0.03 -0.01 -0.14 0.06 -0.01 15 6 -0.02 0.01 -0.05 -0.08 0.00 0.02 -0.06 0.05 0.10 16 1 0.07 0.07 -0.10 0.13 -0.04 0.07 0.02 -0.29 0.43 17 1 0.05 0.08 -0.08 0.15 0.16 -0.29 0.09 0.06 -0.35 18 1 0.01 -0.02 0.09 0.05 -0.23 0.35 0.08 -0.21 0.06 19 8 -0.01 -0.04 -0.03 -0.02 0.08 0.06 0.00 -0.04 -0.05 20 1 -0.02 -0.01 -0.01 0.06 -0.04 -0.05 -0.01 -0.01 0.03 21 8 -0.02 0.02 0.00 -0.07 0.02 -0.05 0.07 -0.03 0.05 22 8 -0.02 0.03 0.01 0.00 0.02 0.02 0.00 -0.02 -0.02 22 23 24 A A A Frequencies -- 962.1155 978.1919 1012.0254 Red. masses -- 2.7636 1.9899 1.3910 Frc consts -- 1.5073 1.1218 0.8394 IR Inten -- 11.8747 11.7144 0.2087 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.07 -0.08 0.39 -0.30 0.04 -0.22 -0.03 -0.08 2 6 0.04 0.08 -0.03 0.03 -0.02 0.11 0.04 0.07 0.01 3 1 -0.22 0.00 0.01 -0.18 0.18 -0.15 -0.29 0.05 -0.03 4 1 0.26 -0.29 0.15 0.05 -0.04 -0.15 0.27 -0.30 0.10 5 6 0.06 0.04 -0.02 -0.09 0.07 0.13 0.00 -0.01 0.01 6 6 -0.09 -0.12 0.00 0.01 0.03 -0.02 0.06 -0.01 0.02 7 1 -0.33 -0.16 0.01 0.23 0.00 0.07 0.15 0.00 0.01 8 1 -0.14 -0.06 0.02 -0.14 0.10 0.00 -0.10 -0.03 0.00 9 6 -0.01 0.06 0.01 0.03 -0.01 -0.01 -0.01 0.06 -0.05 10 1 -0.06 0.10 -0.07 0.19 -0.04 0.04 0.02 0.02 0.02 11 1 -0.06 -0.11 -0.03 -0.14 0.05 0.00 -0.15 0.13 -0.03 12 6 0.21 -0.16 0.05 0.02 -0.01 0.05 -0.03 -0.03 0.04 13 1 0.10 -0.01 0.06 -0.07 -0.14 0.01 -0.05 -0.11 0.02 14 1 0.37 -0.20 0.11 0.10 0.07 -0.07 -0.01 0.02 -0.04 15 6 0.02 0.03 0.05 -0.04 0.10 -0.04 -0.08 -0.07 -0.05 16 1 -0.06 -0.17 0.24 0.03 -0.15 0.20 0.21 0.23 -0.33 17 1 -0.03 -0.06 -0.06 0.10 0.13 -0.44 0.16 0.19 -0.02 18 1 0.03 -0.01 -0.17 0.07 -0.09 -0.07 -0.01 -0.15 0.52 19 8 0.01 -0.01 -0.02 0.02 -0.10 -0.10 0.00 -0.01 0.01 20 1 0.00 0.01 0.02 0.06 -0.17 -0.19 -0.01 0.02 0.02 21 8 -0.13 0.06 -0.09 -0.03 0.01 -0.02 0.00 0.00 -0.01 22 8 -0.02 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1070.9307 1079.2642 1091.3156 Red. masses -- 2.4209 2.4769 1.7851 Frc consts -- 1.6358 1.6999 1.2526 IR Inten -- 5.8686 4.3850 35.1693 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.03 -0.03 -0.09 0.23 0.04 0.17 -0.17 0.00 2 6 0.03 0.03 0.01 -0.07 -0.04 -0.08 -0.01 0.01 0.06 3 1 -0.12 0.03 -0.02 0.29 -0.15 0.12 -0.14 0.12 -0.10 4 1 0.11 -0.10 0.02 -0.26 0.26 0.04 0.02 -0.04 -0.10 5 6 0.01 -0.02 -0.01 0.04 -0.03 0.07 -0.04 -0.05 -0.05 6 6 -0.11 0.08 -0.05 0.09 -0.10 0.11 0.13 -0.09 -0.04 7 1 -0.43 0.06 -0.08 0.31 0.02 0.00 -0.20 -0.21 0.07 8 1 -0.23 0.10 -0.05 -0.20 -0.27 0.03 0.47 0.12 0.06 9 6 0.25 0.05 0.01 0.01 0.18 -0.13 -0.04 0.13 0.02 10 1 0.32 0.09 -0.05 0.09 0.09 0.02 -0.34 0.23 -0.17 11 1 0.49 -0.01 -0.01 -0.12 0.33 -0.09 0.11 -0.07 -0.03 12 6 -0.15 -0.13 0.03 -0.09 -0.11 0.09 -0.05 -0.05 -0.05 13 1 -0.22 -0.10 0.03 -0.08 -0.23 0.06 0.03 0.15 0.00 14 1 -0.34 -0.16 0.07 -0.08 -0.03 -0.04 -0.12 -0.16 0.12 15 6 0.00 0.01 0.01 0.03 0.06 -0.01 -0.02 0.04 0.02 16 1 -0.01 -0.04 0.05 -0.05 -0.09 0.12 0.00 -0.10 0.14 17 1 0.00 -0.01 -0.04 -0.03 -0.04 -0.11 0.02 0.02 -0.17 18 1 0.00 0.00 -0.04 0.03 0.06 -0.25 0.03 -0.07 -0.03 19 8 0.00 0.01 0.01 -0.01 0.00 -0.02 -0.01 0.03 0.04 20 1 0.03 -0.03 -0.05 -0.04 0.04 0.07 0.15 -0.19 -0.27 21 8 0.02 -0.01 0.02 0.01 0.02 -0.01 0.03 0.00 0.02 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1166.1861 1207.8470 1212.2375 Red. masses -- 1.4271 2.0487 2.3978 Frc consts -- 1.1435 1.7610 2.0761 IR Inten -- 41.6682 7.0377 19.2120 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.07 -0.06 -0.14 0.15 0.00 0.20 -0.11 0.03 2 6 0.06 0.04 -0.04 0.00 0.00 -0.06 0.05 -0.04 0.03 3 1 -0.05 -0.10 0.09 0.07 -0.10 0.07 0.13 -0.04 0.03 4 1 0.20 -0.19 0.15 -0.03 0.03 0.10 0.11 -0.12 0.00 5 6 -0.11 -0.05 0.03 0.01 0.00 0.13 -0.15 0.22 -0.09 6 6 0.03 0.05 0.02 0.01 0.00 -0.06 -0.06 -0.06 0.02 7 1 0.16 0.10 -0.02 0.21 -0.10 0.11 0.34 0.00 0.00 8 1 0.00 -0.03 -0.01 -0.30 0.13 -0.02 0.34 -0.01 0.07 9 6 0.01 -0.02 -0.02 0.00 0.02 0.09 -0.03 0.08 -0.03 10 1 -0.02 -0.05 0.03 0.12 0.16 -0.13 0.32 0.09 -0.01 11 1 -0.05 0.05 0.01 -0.19 -0.22 0.02 0.27 0.07 -0.03 12 6 0.01 0.02 0.02 -0.04 -0.03 -0.14 -0.05 -0.07 0.00 13 1 0.01 -0.04 0.00 -0.38 0.31 -0.10 0.04 -0.02 0.02 14 1 -0.01 0.06 -0.04 0.37 -0.27 0.23 0.18 -0.11 0.06 15 6 0.08 0.00 -0.01 0.00 0.00 -0.03 0.06 -0.09 0.02 16 1 -0.12 0.03 -0.03 0.02 0.07 -0.10 -0.14 0.09 -0.14 17 1 -0.10 -0.14 0.15 0.02 0.03 -0.02 -0.08 -0.12 0.41 18 1 -0.02 0.16 -0.28 0.00 0.02 -0.02 -0.10 0.20 0.05 19 8 -0.05 0.01 0.04 0.00 -0.01 -0.02 0.02 -0.04 -0.01 20 1 0.27 -0.42 -0.55 0.01 -0.03 -0.03 -0.06 0.07 0.10 21 8 -0.01 0.00 0.00 0.07 -0.09 0.00 0.03 -0.02 -0.02 22 8 0.00 -0.01 0.00 -0.05 0.10 0.07 -0.02 0.03 0.02 31 32 33 A A A Frequencies -- 1244.5676 1282.5088 1298.2251 Red. masses -- 2.9975 1.9353 1.4462 Frc consts -- 2.7356 1.8755 1.4361 IR Inten -- 5.5673 25.0341 5.0966 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.17 -0.02 -0.04 0.12 0.02 -0.11 0.04 -0.02 2 6 -0.01 0.03 0.07 -0.01 -0.01 -0.04 0.00 0.02 -0.01 3 1 -0.17 0.15 -0.11 0.07 -0.07 0.05 -0.09 0.00 0.00 4 1 0.03 -0.04 -0.15 -0.05 0.06 0.09 0.00 0.02 0.02 5 6 0.04 -0.12 -0.18 0.02 0.05 0.13 0.04 -0.10 0.05 6 6 -0.01 0.06 0.10 0.01 -0.02 -0.07 -0.04 0.04 -0.03 7 1 -0.04 0.23 -0.14 -0.26 -0.13 0.04 0.33 0.02 0.06 8 1 0.13 -0.22 0.00 0.15 0.12 0.00 0.24 0.05 0.00 9 6 -0.01 -0.05 -0.10 0.00 -0.02 -0.02 -0.12 0.00 0.03 10 1 0.25 -0.19 0.13 -0.45 -0.07 0.01 0.54 0.06 0.00 11 1 -0.10 0.24 -0.02 0.50 0.09 0.01 0.45 -0.07 0.01 12 6 -0.05 0.02 0.02 -0.04 0.05 0.09 -0.03 -0.03 -0.01 13 1 -0.17 -0.13 -0.03 0.36 -0.29 0.06 0.45 0.02 0.05 14 1 0.50 0.01 0.01 0.02 0.16 -0.09 0.14 -0.05 0.02 15 6 -0.01 0.05 0.04 -0.01 -0.02 -0.02 -0.02 0.02 0.00 16 1 0.00 -0.15 0.22 0.05 0.08 -0.12 0.05 0.01 0.00 17 1 -0.04 -0.04 -0.11 0.07 0.08 -0.01 0.03 0.04 -0.14 18 1 0.07 -0.11 -0.03 -0.04 0.05 0.01 0.02 -0.04 -0.07 19 8 -0.01 0.03 0.04 0.00 -0.01 -0.02 0.00 0.01 0.00 20 1 0.02 0.00 -0.02 0.02 -0.04 -0.05 -0.01 0.02 0.03 21 8 0.06 -0.13 -0.10 0.02 -0.09 -0.11 0.00 0.03 0.00 22 8 -0.05 0.14 0.11 -0.02 0.08 0.08 0.01 -0.02 -0.02 34 35 36 A A A Frequencies -- 1335.4667 1346.4582 1371.7351 Red. masses -- 1.2366 1.2463 1.4154 Frc consts -- 1.2994 1.3313 1.5692 IR Inten -- 4.4506 3.9374 23.0717 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 -0.01 -0.05 -0.10 -0.05 -0.08 -0.04 -0.06 2 6 0.00 0.00 0.01 0.02 0.02 0.02 0.03 0.03 -0.02 3 1 0.00 0.00 0.00 -0.06 0.01 0.01 -0.15 -0.10 0.09 4 1 0.02 -0.02 -0.01 0.06 -0.06 -0.07 0.04 -0.01 0.13 5 6 -0.02 0.00 -0.02 -0.05 -0.07 -0.07 -0.10 -0.09 0.08 6 6 0.01 0.00 0.01 -0.02 -0.01 -0.04 -0.03 0.01 -0.01 7 1 0.04 0.02 0.00 0.60 -0.04 0.10 -0.06 0.04 -0.05 8 1 -0.14 -0.02 0.00 -0.35 0.06 -0.04 0.60 0.07 0.07 9 6 0.03 0.02 0.06 0.02 0.02 0.04 0.03 0.01 -0.03 10 1 0.19 0.11 -0.06 -0.48 0.04 -0.04 0.00 -0.03 0.02 11 1 -0.44 -0.15 0.02 0.29 -0.07 0.02 -0.22 0.05 -0.02 12 6 -0.01 0.00 -0.02 0.01 0.02 0.03 0.04 0.01 0.00 13 1 0.61 -0.02 0.04 -0.04 -0.05 0.01 -0.24 0.00 -0.03 14 1 -0.55 -0.02 0.02 -0.05 0.05 -0.03 -0.22 0.01 -0.01 15 6 0.01 0.01 0.00 0.02 0.03 0.01 0.02 0.01 0.01 16 1 -0.04 -0.02 0.02 -0.07 -0.04 0.07 -0.09 0.11 -0.09 17 1 -0.04 -0.04 0.03 -0.07 -0.09 -0.03 0.01 -0.05 -0.19 18 1 0.02 -0.02 0.03 0.03 -0.01 -0.06 -0.01 0.06 -0.18 19 8 0.00 0.00 0.00 0.02 0.01 0.00 0.04 0.00 -0.03 20 1 -0.02 0.03 0.04 -0.10 0.17 0.22 -0.17 0.29 0.37 21 8 0.01 -0.05 -0.07 0.00 -0.01 -0.01 0.00 -0.02 -0.01 22 8 -0.01 0.04 0.04 0.00 0.00 0.01 0.00 0.01 0.01 37 38 39 A A A Frequencies -- 1402.5388 1409.4457 1421.5024 Red. masses -- 1.5005 1.3230 1.4841 Frc consts -- 1.7391 1.5485 1.7668 IR Inten -- 28.8967 22.8214 10.7273 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.11 -0.06 -0.36 0.20 0.08 0.24 -0.08 -0.02 2 6 0.01 0.02 -0.01 0.09 -0.07 0.04 -0.07 0.04 -0.01 3 1 -0.04 -0.10 0.11 -0.29 0.17 -0.28 0.26 -0.03 0.11 4 1 0.04 -0.04 0.07 -0.17 0.32 -0.14 0.12 -0.24 0.02 5 6 -0.10 -0.03 0.02 -0.03 0.03 -0.04 0.07 0.01 -0.01 6 6 0.08 0.02 0.00 0.03 -0.01 0.01 -0.10 -0.02 0.00 7 1 -0.32 -0.02 -0.01 -0.07 0.00 -0.02 0.26 0.06 -0.04 8 1 -0.14 -0.01 -0.03 -0.15 -0.01 -0.01 0.21 0.05 0.05 9 6 0.04 -0.03 0.00 0.01 -0.01 0.01 0.10 0.00 0.01 10 1 -0.10 -0.01 -0.05 -0.03 0.01 -0.03 -0.25 0.00 -0.03 11 1 -0.15 0.06 0.02 -0.05 0.02 0.01 -0.30 0.01 0.01 12 6 -0.11 -0.01 -0.01 -0.03 0.00 0.00 -0.06 -0.01 -0.01 13 1 0.45 0.04 0.05 0.12 0.00 0.01 0.24 0.03 0.03 14 1 0.60 -0.03 0.01 0.12 -0.01 0.01 0.27 -0.01 0.00 15 6 0.03 0.03 -0.03 0.00 -0.04 0.09 -0.03 -0.03 0.07 16 1 -0.16 -0.10 0.08 -0.05 0.29 -0.25 0.16 0.26 -0.21 17 1 -0.12 -0.11 0.08 0.14 0.00 -0.33 0.14 0.06 -0.25 18 1 0.03 0.02 0.12 -0.08 0.11 -0.30 -0.03 -0.03 -0.30 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.11 0.18 0.23 0.00 0.01 0.02 0.05 -0.08 -0.10 21 8 -0.01 0.04 0.03 0.00 0.01 0.00 -0.01 0.02 0.01 22 8 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 1430.5057 1479.9290 1489.0621 Red. masses -- 1.3839 1.0750 1.0850 Frc consts -- 1.6685 1.3873 1.4174 IR Inten -- 3.3892 0.5163 1.4701 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.23 -0.09 -0.04 -0.20 -0.10 -0.08 -0.20 -0.11 2 6 -0.05 0.05 -0.01 0.02 0.01 0.00 0.02 0.01 0.00 3 1 0.24 -0.13 0.22 -0.17 -0.17 0.16 -0.07 -0.14 0.15 4 1 0.14 -0.24 0.01 -0.10 0.19 0.01 -0.06 0.12 -0.08 5 6 -0.03 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 0.11 0.01 0.01 0.01 -0.06 0.02 0.00 0.02 0.00 7 1 -0.28 -0.01 -0.03 0.00 0.30 -0.43 -0.02 -0.08 0.12 8 1 -0.38 0.00 -0.04 -0.10 0.47 0.20 0.00 -0.13 -0.06 9 6 -0.09 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 10 1 0.22 0.00 0.01 0.01 -0.05 0.09 0.00 -0.06 0.10 11 1 0.24 -0.01 0.01 0.02 -0.10 -0.03 -0.01 -0.11 -0.03 12 6 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.06 0.03 13 1 -0.10 -0.02 -0.02 0.02 -0.10 -0.02 0.00 0.56 0.15 14 1 -0.13 0.00 0.01 0.01 -0.05 0.09 0.00 0.29 -0.52 15 6 0.01 -0.03 0.08 -0.02 0.01 0.00 -0.02 -0.01 0.00 16 1 -0.05 0.25 -0.20 0.33 -0.02 0.03 0.19 -0.04 0.04 17 1 0.10 -0.02 -0.30 -0.02 0.06 0.21 0.09 0.14 0.12 18 1 -0.06 0.08 -0.26 0.06 -0.14 -0.20 -0.04 0.04 -0.15 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.07 0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 22 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 43 44 45 A A A Frequencies -- 1490.1438 1495.2559 1508.2755 Red. masses -- 1.0577 1.0627 1.0833 Frc consts -- 1.3838 1.3999 1.4520 IR Inten -- 0.5742 3.7223 0.5798 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.31 0.17 0.29 0.00 0.03 -0.25 0.15 0.05 2 6 -0.02 -0.02 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.03 3 1 -0.07 0.14 -0.20 -0.35 -0.13 0.06 0.34 0.22 -0.17 4 1 0.04 -0.11 0.32 -0.09 0.15 0.43 0.15 -0.23 -0.34 5 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.05 -0.01 0.03 6 6 0.01 -0.02 0.00 0.00 0.03 -0.01 0.02 0.02 -0.01 7 1 -0.01 0.12 -0.17 0.01 -0.19 0.27 -0.09 -0.07 0.09 8 1 -0.06 0.19 0.07 -0.02 -0.31 -0.13 0.04 -0.09 -0.04 9 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 10 1 0.01 -0.09 0.15 -0.01 0.05 -0.08 0.02 -0.04 0.07 11 1 0.05 -0.16 -0.05 0.01 0.09 0.03 0.00 -0.06 -0.02 12 6 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 13 1 -0.01 0.26 0.07 -0.01 -0.14 -0.04 0.00 -0.04 -0.01 14 1 0.00 0.14 -0.25 -0.01 -0.07 0.13 0.01 -0.02 0.04 15 6 0.01 0.03 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 16 1 -0.10 0.15 -0.12 0.32 0.08 -0.05 0.42 0.05 -0.03 17 1 -0.25 -0.31 -0.11 -0.10 -0.05 0.14 -0.15 -0.06 0.24 18 1 0.16 -0.26 0.09 0.11 -0.24 -0.23 0.16 -0.31 -0.28 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 0.07 0.09 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1515.2640 1519.2088 3040.2312 Red. masses -- 1.0947 1.0768 1.0507 Frc consts -- 1.4809 1.4643 5.7221 IR Inten -- 7.4201 11.3442 12.9143 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.07 0.04 0.22 0.32 0.17 0.05 0.12 -0.27 2 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.03 -0.01 0.00 3 1 0.04 0.06 -0.06 -0.03 0.18 -0.22 -0.03 0.25 0.23 4 1 0.03 -0.05 0.00 0.09 -0.18 0.27 -0.32 -0.21 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.04 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 0.05 -0.02 7 1 0.01 0.09 -0.13 0.00 0.05 -0.06 0.06 -0.43 -0.35 8 1 -0.02 0.14 0.06 -0.07 0.07 0.02 -0.04 -0.19 0.53 9 6 -0.01 -0.07 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.04 0.33 -0.57 0.00 -0.04 0.07 0.00 0.05 0.03 11 1 0.01 0.61 0.19 -0.02 -0.09 -0.02 0.00 0.02 -0.07 12 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.17 0.04 0.02 0.00 0.00 0.00 0.00 -0.02 14 1 -0.05 0.09 -0.16 0.01 0.00 0.00 0.00 0.02 0.01 15 6 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 16 1 0.09 -0.01 0.02 0.16 -0.21 0.18 0.00 0.03 0.03 17 1 -0.02 0.01 0.07 0.32 0.40 0.16 0.02 -0.02 0.01 18 1 0.02 -0.05 -0.05 -0.21 0.33 -0.19 -0.04 -0.02 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 0.02 -0.04 0.07 0.08 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3041.6413 3047.5565 3066.4955 Red. masses -- 1.0409 1.0413 1.0626 Frc consts -- 5.6740 5.6981 5.8869 IR Inten -- 25.0727 20.1295 3.6876 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.13 -0.29 -0.04 -0.09 0.21 0.00 0.00 0.00 2 6 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 1 -0.03 0.26 0.24 0.02 -0.18 -0.17 0.00 0.01 0.01 4 1 -0.37 -0.25 -0.01 0.27 0.17 0.01 0.01 0.01 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 -0.03 0.01 0.00 0.03 -0.01 0.00 0.01 0.01 7 1 -0.03 0.22 0.18 0.03 -0.21 -0.17 0.02 -0.14 -0.11 8 1 0.02 0.10 -0.29 -0.02 -0.10 0.27 0.01 0.02 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 10 1 0.00 -0.03 -0.02 0.00 0.02 0.01 0.02 -0.35 -0.24 11 1 0.00 -0.01 0.06 0.00 0.00 -0.01 -0.01 -0.18 0.75 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 13 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 0.06 -0.32 14 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.22 0.14 15 6 -0.02 -0.01 0.03 -0.02 -0.02 0.03 0.00 0.00 0.00 16 1 0.00 -0.25 -0.25 0.00 -0.31 -0.31 0.00 0.02 0.02 17 1 -0.20 0.17 -0.05 -0.26 0.23 -0.07 -0.01 0.01 0.00 18 1 0.38 0.21 0.00 0.48 0.26 0.00 -0.03 -0.02 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 52 53 54 A A A Frequencies -- 3074.8437 3084.3395 3111.0360 Red. masses -- 1.0602 1.0982 1.1012 Frc consts -- 5.9059 6.1553 6.2793 IR Inten -- 31.0474 19.8286 2.6640 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.01 0.02 -0.04 -0.02 -0.06 0.17 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 0.01 3 1 0.00 0.01 0.01 0.00 -0.03 -0.03 0.05 -0.31 -0.29 4 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.40 -0.26 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 0.02 0.01 -0.02 -0.08 0.00 0.00 0.00 7 1 0.02 -0.16 -0.12 -0.06 0.51 0.39 0.00 -0.01 -0.01 8 1 0.01 0.04 -0.09 -0.05 -0.24 0.62 0.00 0.00 0.01 9 6 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 10 1 0.01 -0.10 -0.07 0.01 -0.26 -0.17 0.00 -0.04 -0.02 11 1 0.00 -0.08 0.34 0.00 -0.03 0.12 0.00 0.00 0.00 12 6 0.01 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.06 -0.12 0.60 -0.01 -0.02 0.10 0.00 0.00 0.01 14 1 0.00 -0.55 -0.36 0.00 -0.08 -0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.03 16 1 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.02 0.36 0.37 17 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.11 -0.12 0.03 18 1 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.44 0.24 -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 55 56 57 A A A Frequencies -- 3117.2994 3121.5379 3132.4170 Red. masses -- 1.1005 1.1035 1.1029 Frc consts -- 6.3008 6.3353 6.3757 IR Inten -- 52.2813 2.0116 19.4961 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 -0.21 0.01 0.04 -0.09 -0.11 -0.33 0.72 2 6 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.09 3 1 -0.06 0.32 0.30 -0.01 0.03 0.03 -0.06 0.41 0.36 4 1 0.45 0.28 0.01 0.09 0.06 0.00 -0.12 -0.08 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 7 1 0.00 0.01 0.01 -0.02 0.12 0.09 0.00 0.03 0.03 8 1 0.00 0.00 -0.01 -0.01 -0.04 0.10 -0.01 -0.02 0.04 9 6 0.00 0.01 0.01 0.00 -0.04 -0.05 0.00 0.00 0.00 10 1 0.01 -0.14 -0.09 -0.03 0.54 0.34 0.00 0.00 0.00 11 1 0.00 0.02 -0.08 0.00 -0.09 0.32 0.00 0.00 0.01 12 6 0.00 0.00 -0.01 0.00 0.02 0.05 0.00 0.00 0.01 13 1 -0.01 -0.02 0.08 0.04 0.10 -0.44 0.01 0.02 -0.07 14 1 0.00 0.06 0.04 0.00 -0.35 -0.22 0.00 -0.06 -0.04 15 6 -0.04 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 16 1 -0.02 0.30 0.31 0.00 0.10 0.10 0.00 -0.01 -0.01 17 1 0.12 -0.12 0.03 -0.01 0.00 0.00 0.07 -0.07 0.02 18 1 0.39 0.22 -0.01 0.09 0.05 0.00 0.03 0.02 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 58 59 60 A A A Frequencies -- 3141.0536 3143.4125 3891.6479 Red. masses -- 1.1039 1.1061 1.0663 Frc consts -- 6.4169 6.4395 9.5147 IR Inten -- 30.4548 14.5894 22.0775 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.06 -0.04 -0.01 0.06 0.04 0.00 0.00 0.00 8 1 0.00 0.02 -0.05 0.00 -0.02 0.06 0.00 0.00 0.00 9 6 0.00 0.02 0.02 0.00 -0.02 -0.04 0.00 0.00 0.00 10 1 0.01 -0.24 -0.15 -0.02 0.37 0.23 0.00 0.00 0.00 11 1 0.00 0.04 -0.14 0.00 -0.08 0.30 0.00 0.00 0.00 12 6 0.00 0.02 0.04 0.00 -0.02 -0.05 0.00 0.00 0.00 13 1 0.03 0.07 -0.31 -0.05 -0.09 0.41 0.00 0.00 0.00 14 1 -0.01 -0.28 -0.18 0.01 0.37 0.23 0.00 0.00 0.00 15 6 -0.05 0.05 0.01 -0.04 0.04 0.01 0.00 0.00 0.00 16 1 0.00 -0.27 -0.28 0.00 -0.17 -0.18 0.00 0.00 0.00 17 1 0.51 -0.45 0.14 0.37 -0.33 0.10 0.00 0.00 0.00 18 1 0.10 0.07 0.00 0.09 0.06 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.60 -0.01 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 -- 506.282582790.548342850.39385 X 0.99998 0.00220 -0.00642 Y -0.00368 0.97063 -0.24056 Z 0.00571 0.24057 0.97061 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17108 0.03104 0.03039 Rotational constants (GHZ): 3.56469 0.64673 0.63316 Zero-point vibrational energy 500780.8 (Joules/Mol) 119.68949 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.91 87.40 148.40 186.82 211.07 (Kelvin) 343.90 374.72 386.53 413.40 428.26 508.15 573.65 624.97 683.97 779.36 829.43 1100.15 1126.54 1238.72 1339.51 1349.28 1384.27 1407.40 1456.08 1540.83 1552.82 1570.16 1677.88 1737.82 1744.14 1790.65 1845.24 1867.85 1921.44 1937.25 1973.62 2017.94 2027.88 2045.22 2058.18 2129.29 2142.43 2143.98 2151.34 2170.07 2180.12 2185.80 4374.21 4376.24 4384.75 4412.00 4424.01 4437.67 4476.08 4485.09 4491.19 4506.84 4519.27 4522.66 5599.21 Zero-point correction= 0.190737 (Hartree/Particle) Thermal correction to Energy= 0.201855 Thermal correction to Enthalpy= 0.202799 Thermal correction to Gibbs Free Energy= 0.152894 Sum of electronic and zero-point Energies= -461.854933 Sum of electronic and thermal Energies= -461.843816 Sum of electronic and thermal Enthalpies= -461.842872 Sum of electronic and thermal Free Energies= -461.892776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.666 39.650 105.033 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.778 Vibrational 124.888 33.689 33.308 Vibration 1 0.594 1.981 5.281 Vibration 2 0.597 1.973 4.433 Vibration 3 0.605 1.947 3.394 Vibration 4 0.612 1.923 2.948 Vibration 5 0.617 1.906 2.715 Vibration 6 0.657 1.781 1.810 Vibration 7 0.668 1.745 1.659 Vibration 8 0.673 1.731 1.605 Vibration 9 0.685 1.697 1.490 Vibration 10 0.691 1.678 1.430 Vibration 11 0.729 1.569 1.152 Vibration 12 0.765 1.473 0.967 Vibration 13 0.795 1.395 0.844 Vibration 14 0.832 1.305 0.723 Vibration 15 0.897 1.158 0.562 Vibration 16 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.471749D-70 -70.326289 -161.932265 Total V=0 0.255044D+18 17.406616 40.080214 Vib (Bot) 0.544108D-84 -84.264315 -194.025756 Vib (Bot) 1 0.523094D+01 0.718580 1.654591 Vib (Bot) 2 0.339898D+01 0.531348 1.223475 Vib (Bot) 3 0.198855D+01 0.298538 0.687408 Vib (Bot) 4 0.157014D+01 0.195939 0.451166 Vib (Bot) 5 0.138348D+01 0.140971 0.324599 Vib (Bot) 6 0.820702D+00 -0.085814 -0.197595 Vib (Bot) 7 0.745620D+00 -0.127483 -0.293540 Vib (Bot) 8 0.719861D+00 -0.142751 -0.328697 Vib (Bot) 9 0.666517D+00 -0.176189 -0.405690 Vib (Bot) 10 0.639759D+00 -0.193983 -0.446663 Vib (Bot) 11 0.521311D+00 -0.282903 -0.651408 Vib (Bot) 12 0.447457D+00 -0.349248 -0.804174 Vib (Bot) 13 0.399750D+00 -0.398212 -0.916916 Vib (Bot) 14 0.353202D+00 -0.451976 -1.040714 Vib (Bot) 15 0.292022D+00 -0.534584 -1.230925 Vib (Bot) 16 0.265262D+00 -0.576326 -1.327039 Vib (V=0) 0.294164D+04 3.468589 7.986722 Vib (V=0) 1 0.575478D+01 0.760029 1.750031 Vib (V=0) 2 0.393556D+01 0.595006 1.370052 Vib (V=0) 3 0.255045D+01 0.406617 0.936270 Vib (V=0) 4 0.214783D+01 0.332000 0.764458 Vib (V=0) 5 0.197106D+01 0.294699 0.678569 Vib (V=0) 6 0.146102D+01 0.164655 0.379132 Vib (V=0) 7 0.139775D+01 0.145428 0.334861 Vib (V=0) 8 0.137647D+01 0.138767 0.319522 Vib (V=0) 9 0.133321D+01 0.124900 0.287592 Vib (V=0) 10 0.131197D+01 0.117923 0.271528 Vib (V=0) 11 0.122233D+01 0.087190 0.200761 Vib (V=0) 12 0.117098D+01 0.068551 0.157843 Vib (V=0) 13 0.114016D+01 0.056964 0.131165 Vib (V=0) 14 0.111217D+01 0.046171 0.106313 Vib (V=0) 15 0.107903D+01 0.033034 0.076063 Vib (V=0) 16 0.106601D+01 0.027760 0.063920 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.718357D+06 5.856340 13.484721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000590 -0.000002910 -0.000003659 2 6 0.000000143 -0.000001392 0.000002145 3 1 0.000000513 -0.000002577 0.000004131 4 1 0.000002842 0.000003406 0.000000043 5 6 -0.000007013 0.000009839 -0.000006829 6 6 -0.000002175 0.000002783 0.000003974 7 1 -0.000000993 -0.000005393 0.000002892 8 1 -0.000000281 -0.000002867 -0.000004061 9 6 0.000001280 -0.000005077 0.000001079 10 1 -0.000001327 0.000007973 -0.000004074 11 1 0.000001254 0.000002814 0.000004947 12 6 -0.000009864 -0.000008598 -0.000004162 13 1 0.000002657 0.000000783 -0.000007410 14 1 -0.000006137 -0.000000673 0.000001584 15 6 0.000005430 -0.000001835 0.000000073 16 1 -0.000000315 -0.000000674 0.000004708 17 1 -0.000003867 0.000004045 -0.000000222 18 1 0.000004512 0.000003067 0.000001620 19 8 -0.000003418 -0.000010777 -0.000001242 20 1 0.000007434 0.000009771 -0.000000392 21 8 -0.000000248 0.000028465 -0.000007556 22 8 0.000008985 -0.000030174 0.000012411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030174 RMS 0.000006969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032792 RMS 0.000004756 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 --- 0.00134 0.00201 0.00243 0.00282 0.00353 Eigenvalues --- 0.00389 0.00415 0.03377 0.03795 0.03854 Eigenvalues --- 0.03950 0.04321 0.04443 0.04479 0.04553 Eigenvalues --- 0.04574 0.04605 0.05735 0.06500 0.06773 Eigenvalues --- 0.07164 0.07645 0.09580 0.09906 0.12126 Eigenvalues --- 0.12208 0.12478 0.12761 0.13511 0.14114 Eigenvalues --- 0.14359 0.14502 0.16360 0.16478 0.18141 Eigenvalues --- 0.18979 0.21596 0.23224 0.26481 0.27733 Eigenvalues --- 0.28056 0.28950 0.30398 0.32244 0.32919 Eigenvalues --- 0.33122 0.33576 0.33716 0.33726 0.33839 Eigenvalues --- 0.34022 0.34176 0.34465 0.34542 0.34736 Eigenvalues --- 0.34914 0.35032 0.37175 0.53706 0.54506 Angle between quadratic step and forces= 76.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029966 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00001 0.00000 0.00001 0.00001 2.05920 R2 2.06116 0.00000 0.00000 0.00001 0.00001 2.06118 R3 2.06343 0.00000 0.00000 0.00001 0.00001 2.06344 R4 2.88573 0.00000 0.00000 0.00002 0.00002 2.88575 R5 2.89277 0.00001 0.00000 0.00003 0.00003 2.89279 R6 2.88577 0.00001 0.00000 0.00003 0.00003 2.88580 R7 2.69735 0.00000 0.00000 -0.00002 -0.00002 2.69733 R8 2.06579 0.00001 0.00000 0.00002 0.00002 2.06581 R9 2.06581 0.00001 0.00000 0.00002 0.00002 2.06583 R10 2.88100 0.00000 0.00000 -0.00001 -0.00001 2.88099 R11 2.05871 0.00001 0.00000 0.00003 0.00003 2.05875 R12 2.06196 0.00001 0.00000 0.00002 0.00002 2.06197 R13 2.86049 0.00001 0.00000 0.00003 0.00003 2.86052 R14 2.05947 0.00001 0.00000 0.00001 0.00001 2.05948 R15 2.06032 0.00000 0.00000 0.00000 0.00000 2.06033 R16 2.73142 -0.00001 0.00000 0.00000 0.00000 2.73142 R17 2.06134 0.00000 0.00000 0.00001 0.00001 2.06135 R18 2.05710 0.00000 0.00000 0.00002 0.00002 2.05712 R19 2.06364 0.00001 0.00000 0.00002 0.00002 2.06366 R20 1.81023 0.00001 0.00000 0.00002 0.00002 1.81025 R21 2.46009 -0.00003 0.00000 -0.00006 -0.00006 2.46003 A1 1.89803 0.00000 0.00000 0.00000 0.00000 1.89804 A2 1.89031 0.00000 0.00000 -0.00001 -0.00001 1.89030 A3 1.92516 0.00000 0.00000 0.00001 0.00001 1.92517 A4 1.88208 0.00000 0.00000 0.00002 0.00002 1.88209 A5 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A6 1.92767 0.00000 0.00000 -0.00003 -0.00003 1.92764 A7 1.91055 0.00000 0.00000 -0.00001 -0.00001 1.91054 A8 1.92480 0.00000 0.00000 -0.00003 -0.00003 1.92476 A9 1.91263 0.00000 0.00000 -0.00001 -0.00001 1.91262 A10 1.95672 0.00000 0.00000 0.00001 0.00001 1.95673 A11 1.83905 0.00000 0.00000 0.00002 0.00002 1.83907 A12 1.91809 0.00000 0.00000 0.00002 0.00002 1.91811 A13 1.89069 0.00000 0.00000 0.00001 0.00001 1.89071 A14 1.86894 0.00000 0.00000 -0.00001 -0.00001 1.86894 A15 2.00568 0.00000 0.00000 0.00001 0.00001 2.00569 A16 1.86560 0.00000 0.00000 -0.00002 -0.00002 1.86559 A17 1.91879 0.00000 0.00000 0.00000 0.00000 1.91880 A18 1.90859 0.00000 0.00000 -0.00001 -0.00001 1.90858 A19 1.91809 0.00000 0.00000 -0.00001 -0.00001 1.91809 A20 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A21 1.93208 0.00000 0.00000 0.00006 0.00006 1.93214 A22 1.88270 0.00000 0.00000 -0.00002 -0.00002 1.88267 A23 1.90259 0.00000 0.00000 -0.00004 -0.00004 1.90255 A24 1.89521 0.00000 0.00000 0.00001 0.00001 1.89523 A25 1.95405 0.00000 0.00000 -0.00001 -0.00001 1.95404 A26 1.95422 0.00001 0.00000 0.00006 0.00006 1.95427 A27 1.94476 -0.00001 0.00000 -0.00014 -0.00014 1.94462 A28 1.91477 0.00000 0.00000 0.00006 0.00006 1.91483 A29 1.87621 0.00001 0.00000 0.00001 0.00001 1.87622 A30 1.81329 0.00000 0.00000 0.00003 0.00003 1.81332 A31 1.93790 0.00000 0.00000 0.00001 0.00001 1.93791 A32 1.93582 0.00000 0.00000 -0.00001 -0.00001 1.93581 A33 1.92389 0.00000 0.00000 0.00002 0.00002 1.92391 A34 1.89834 0.00000 0.00000 -0.00001 -0.00001 1.89832 A35 1.88034 0.00000 0.00000 -0.00001 -0.00001 1.88032 A36 1.88586 0.00000 0.00000 0.00001 0.00001 1.88587 A37 1.89864 0.00000 0.00000 0.00003 0.00003 1.89867 A38 1.94876 -0.00001 0.00000 -0.00002 -0.00002 1.94874 D1 0.99475 0.00000 0.00000 -0.00008 -0.00008 0.99467 D2 -3.12777 0.00000 0.00000 -0.00009 -0.00009 -3.12786 D3 -1.01406 0.00000 0.00000 -0.00009 -0.00009 -1.01415 D4 -1.11150 0.00000 0.00000 -0.00009 -0.00009 -1.11159 D5 1.04917 0.00000 0.00000 -0.00010 -0.00010 1.04906 D6 -3.12031 0.00000 0.00000 -0.00010 -0.00010 -3.12041 D7 3.08382 0.00000 0.00000 -0.00010 -0.00010 3.08372 D8 -1.03870 0.00000 0.00000 -0.00011 -0.00011 -1.03881 D9 1.07500 0.00000 0.00000 -0.00011 -0.00011 1.07489 D10 0.97681 0.00000 0.00000 -0.00005 -0.00005 0.97676 D11 -1.02965 0.00000 0.00000 -0.00004 -0.00004 -1.02969 D12 3.12998 0.00000 0.00000 -0.00003 -0.00003 3.12995 D13 -1.16497 0.00000 0.00000 -0.00001 -0.00001 -1.16499 D14 3.11175 0.00000 0.00000 0.00000 0.00000 3.11175 D15 0.98819 0.00000 0.00000 0.00001 0.00001 0.98820 D16 3.03224 0.00000 0.00000 -0.00006 -0.00006 3.03219 D17 1.02578 0.00000 0.00000 -0.00004 -0.00004 1.02574 D18 -1.09778 0.00000 0.00000 -0.00003 -0.00003 -1.09781 D19 -1.13271 0.00000 0.00000 -0.00014 -0.00014 -1.13285 D20 3.03757 0.00000 0.00000 -0.00012 -0.00012 3.03745 D21 0.94965 0.00000 0.00000 -0.00014 -0.00014 0.94951 D22 1.00099 0.00000 0.00000 -0.00016 -0.00016 1.00082 D23 -1.11192 0.00000 0.00000 -0.00015 -0.00015 -1.11206 D24 3.08335 0.00000 0.00000 -0.00016 -0.00016 3.08319 D25 3.04003 0.00000 0.00000 -0.00012 -0.00012 3.03991 D26 0.92712 0.00000 0.00000 -0.00011 -0.00011 0.92702 D27 -1.16080 0.00000 0.00000 -0.00012 -0.00012 -1.16092 D28 -1.12250 0.00000 0.00000 -0.00065 -0.00065 -1.12315 D29 3.10666 0.00000 0.00000 -0.00064 -0.00064 3.10601 D30 0.99525 0.00000 0.00000 -0.00068 -0.00068 0.99457 D31 0.89203 0.00000 0.00000 0.00013 0.00013 0.89216 D32 -1.18593 0.00000 0.00000 0.00017 0.00017 -1.18576 D33 2.99465 0.00000 0.00000 0.00011 0.00011 2.99476 D34 3.03014 0.00000 0.00000 0.00016 0.00016 3.03030 D35 0.95219 0.00000 0.00000 0.00019 0.00019 0.95238 D36 -1.15042 0.00000 0.00000 0.00014 0.00014 -1.15029 D37 -1.20986 0.00000 0.00000 0.00014 0.00014 -1.20972 D38 2.99537 0.00000 0.00000 0.00017 0.00017 2.99555 D39 0.89276 0.00000 0.00000 0.00012 0.00012 0.89288 D40 -1.10281 0.00000 0.00000 0.00018 0.00018 -1.10263 D41 1.05602 0.00000 0.00000 0.00028 0.00028 1.05630 D42 3.07846 0.00000 0.00000 0.00027 0.00027 3.07873 D43 1.00902 0.00000 0.00000 0.00018 0.00018 1.00920 D44 -3.11533 0.00000 0.00000 0.00028 0.00028 -3.11505 D45 -1.09289 0.00000 0.00000 0.00027 0.00027 -1.09263 D46 3.05590 0.00000 0.00000 0.00013 0.00013 3.05603 D47 -1.06846 0.00000 0.00000 0.00024 0.00024 -1.06822 D48 0.95398 0.00000 0.00000 0.00022 0.00022 0.95420 D49 1.31185 0.00000 0.00000 0.00117 0.00117 1.31302 D50 -0.83524 0.00001 0.00000 0.00127 0.00127 -0.83397 D51 -2.86413 0.00000 0.00000 0.00118 0.00118 -2.86295 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 18:17:39 2018.