Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182268/Gau-27947.inp" -scrdir="/scratch/8182268/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27952. 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 24-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-15-ts63.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.493 -1.49493 -0.5816 1 -1.6439 -1.58502 -1.6636 1 -0.55903 -1.99636 -0.32345 1 -2.3147 -2.00815 -0.07073 6 -1.47959 -0.01728 -0.17947 6 -0.27978 0.77365 -0.79248 1 -0.48845 1.84326 -0.68489 1 -0.21723 0.55364 -1.86759 6 1.06038 0.4909 -0.12822 1 0.59419 -0.01927 1.05184 6 1.97172 1.65997 0.17487 1 1.44949 2.3823 0.81014 1 2.87823 1.33107 0.68752 1 2.26489 2.16538 -0.75835 6 -2.80201 0.66558 -0.53507 1 -2.82855 1.68949 -0.14726 1 -2.92641 0.70208 -1.62307 1 -3.64481 0.11151 -0.10931 8 -1.39417 0.14051 1.25831 8 -0.23409 -0.52062 1.74709 1 2.54885 -1.87239 0.23767 8 1.6522 -0.57952 -0.81063 8 2.8537 -1.01096 -0.10566 Add virtual bond connecting atoms O20 and H10 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.091 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5315 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5623 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5302 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4489 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0951 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0992 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5222 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.513 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.4006 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.192 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0946 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0921 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.101 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4219 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9762 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4583 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2777 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5797 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8575 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4522 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.9511 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6461 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.0887 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.2221 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.4781 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.2789 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.7947 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.4709 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.0343 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.0351 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.2583 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6047 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.8373 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.8489 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 118.3063 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 107.5386 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 115.6972 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 109.8039 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.1801 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.199 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.8036 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.4241 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.3656 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.8456 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.1046 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.4308 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5243 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.4685 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.3987 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.7899 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 99.838 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 109.7975 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 100.0084 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.4486 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 60.2822 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 175.2013 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.8875 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.3817 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -64.4625 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.3004 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.9688 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 55.9503 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 165.0655 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 48.3986 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -74.9304 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 39.824 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -76.8429 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 159.8282 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -71.9489 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 171.3842 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 48.0552 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.7615 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.1461 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.5251 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -59.942 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 60.1505 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.8217 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.9655 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 174.0579 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.2709 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 57.1322 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -66.8512 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 176.7528 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -136.3012 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 90.3269 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -16.1869 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -149.5588 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 100.8103 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -32.5616 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 57.0942 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 177.5541 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -62.2735 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -173.1874 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -52.7275 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 67.4449 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -172.3496 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) 52.9044 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) 53.622 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 109.6931 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492999 -1.494934 -0.581603 2 1 0 -1.643899 -1.585017 -1.663599 3 1 0 -0.559025 -1.996362 -0.323451 4 1 0 -2.314700 -2.008149 -0.070730 5 6 0 -1.479591 -0.017276 -0.179471 6 6 0 -0.279779 0.773647 -0.792479 7 1 0 -0.488449 1.843261 -0.684890 8 1 0 -0.217231 0.553636 -1.867588 9 6 0 1.060376 0.490896 -0.128220 10 1 0 0.594186 -0.019271 1.051838 11 6 0 1.971716 1.659972 0.174869 12 1 0 1.449488 2.382302 0.810144 13 1 0 2.878234 1.331068 0.687522 14 1 0 2.264892 2.165378 -0.758352 15 6 0 -2.802013 0.665575 -0.535067 16 1 0 -2.828553 1.689493 -0.147257 17 1 0 -2.926409 0.702081 -1.623069 18 1 0 -3.644811 0.111509 -0.109306 19 8 0 -1.394169 0.140506 1.258310 20 8 0 -0.234085 -0.520623 1.747086 21 1 0 2.548845 -1.872389 0.237674 22 8 0 1.652197 -0.579524 -0.810629 23 8 0 2.853702 -1.010961 -0.105655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096176 0.000000 3 H 1.091045 1.772612 0.000000 4 H 1.095250 1.779395 1.773810 0.000000 5 C 1.531458 2.165051 2.187454 2.161668 0.000000 6 C 2.581246 2.860589 2.823281 3.521394 1.562334 7 H 3.487597 3.747803 3.857243 4.306477 2.167812 8 H 2.734590 2.578920 3.000612 3.767070 2.183857 9 C 3.266313 3.738971 2.974395 4.199961 2.590810 10 H 3.033488 3.851517 2.670244 3.698299 2.411779 11 C 4.746571 5.194477 4.474567 5.647016 3.853601 12 H 5.062425 5.606074 4.948925 5.849881 3.913670 13 H 5.357671 5.872053 4.889643 6.220280 4.643312 14 H 5.248892 5.492138 5.048141 6.234085 4.372669 15 C 2.526555 2.771277 3.487361 2.757151 1.530207 16 H 3.480364 3.798041 4.332128 3.733960 2.175729 17 H 2.822444 2.622459 3.817736 3.182655 2.166733 18 H 2.726540 3.049209 3.743134 2.502725 2.170181 19 O 2.463678 3.402550 2.786689 2.688948 1.448933 20 O 2.820805 3.841000 2.563302 3.137857 2.348673 21 H 4.141279 4.612648 3.160552 4.875204 4.454633 22 O 3.283700 3.550045 2.671006 4.280735 3.243853 23 O 4.399382 4.794282 3.558814 5.263837 4.446379 6 7 8 9 10 6 C 0.000000 7 H 1.095077 0.000000 8 H 1.099171 1.770725 0.000000 9 C 1.522236 2.130172 2.159078 0.000000 10 H 2.189529 2.767191 3.083775 1.367531 0.000000 11 C 2.605871 2.612507 3.191724 1.512991 2.342332 12 H 2.854214 2.506251 3.645850 2.146940 2.560764 13 H 3.531879 3.671568 4.088385 2.162390 2.678249 14 H 2.900591 2.773093 3.160546 2.156807 3.292528 15 C 2.537638 2.600379 2.910196 3.887684 3.810702 16 H 2.784122 2.405988 3.326967 4.069492 4.009095 17 H 2.774825 2.850635 2.724238 4.263054 4.479963 18 H 3.496940 3.645941 3.877543 4.720495 4.397096 19 O 2.418361 2.737833 3.365575 2.840780 2.005421 20 O 2.850722 3.401052 3.770966 2.493105 1.191955 21 H 4.007971 4.886956 4.238974 2.816831 2.813823 22 O 2.358799 3.235439 2.428163 1.400619 2.214058 23 O 3.670866 4.433065 3.870788 2.339252 2.725555 11 12 13 14 15 11 C 0.000000 12 H 1.094558 0.000000 13 H 1.092138 1.778045 0.000000 14 H 1.101040 1.781044 1.778430 0.000000 15 C 4.927608 4.778285 5.848317 5.288931 0.000000 16 H 4.811156 4.438269 5.778645 5.151998 1.095221 17 H 5.304881 5.281301 6.279199 5.462470 1.095699 18 H 5.832998 5.652767 6.683740 6.290010 1.094792 19 O 3.848611 3.648683 4.471763 4.642818 2.339642 20 O 3.477416 3.484143 3.773323 4.442601 3.634493 21 H 3.579748 4.431558 3.251615 4.168484 5.972443 22 O 2.467517 3.382367 2.719924 2.812937 4.633162 23 O 2.826743 3.784804 2.472819 3.295731 5.914582 16 17 18 19 20 16 H 0.000000 17 H 1.778364 0.000000 18 H 1.777006 1.776613 0.000000 19 O 2.536225 3.311415 2.633743 0.000000 20 O 3.899284 4.483476 3.934315 1.421896 0.000000 21 H 6.461547 6.329982 6.512881 4.543215 3.442426 22 O 5.066125 4.823505 5.387734 3.752239 3.178590 23 O 6.291439 6.216650 6.594742 4.607677 3.634214 21 22 23 21 H 0.000000 22 O 1.890613 0.000000 23 O 0.976151 1.458335 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492999 -1.494934 -0.581603 2 1 0 -1.643899 -1.585017 -1.663599 3 1 0 -0.559025 -1.996362 -0.323451 4 1 0 -2.314700 -2.008149 -0.070730 5 6 0 -1.479591 -0.017276 -0.179471 6 6 0 -0.279779 0.773647 -0.792479 7 1 0 -0.488449 1.843261 -0.684890 8 1 0 -0.217231 0.553636 -1.867588 9 6 0 1.060376 0.490896 -0.128220 10 1 0 0.594186 -0.019271 1.051838 11 6 0 1.971716 1.659972 0.174869 12 1 0 1.449488 2.382302 0.810144 13 1 0 2.878234 1.331068 0.687522 14 1 0 2.264892 2.165378 -0.758352 15 6 0 -2.802013 0.665575 -0.535067 16 1 0 -2.828553 1.689493 -0.147257 17 1 0 -2.926409 0.702081 -1.623069 18 1 0 -3.644811 0.111509 -0.109306 19 8 0 -1.394169 0.140506 1.258310 20 8 0 -0.234085 -0.520623 1.747086 21 1 0 2.548845 -1.872389 0.237674 22 8 0 1.652197 -0.579524 -0.810629 23 8 0 2.853702 -1.010961 -0.105655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405604 0.8584840 0.8272872 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 610.3521593665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 610.3367836638 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.95D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146046624 A.U. after 19 cycles NFock= 19 Conv=0.37D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.14213444D+03 **** Warning!!: The largest beta MO coefficient is 0.11501488D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.90D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D-02 1.93D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.09D-04 3.12D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.42D-06 2.80D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.39D-07 4.22D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.54D-09 3.72D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.98D-11 3.15D-07. 56 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.12D-13 3.33D-08. 27 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.12D-14 8.17D-09. 6 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.22D-15 2.82D-09. 6 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.23D-14 6.14D-09. 6 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.38D-14 5.42D-09. 6 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D-14 5.29D-09. 6 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-14 4.92D-09. 6 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 1.88D-14 5.95D-09. 6 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 6.17D-15 3.34D-09. 6 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 8.26D-15 5.37D-09. 6 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 1.42D-14 6.36D-09. 6 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-14 6.79D-09. 6 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D-14 4.34D-09. 6 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 1.72D-14 7.88D-09. 6 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 9.53D-15 4.52D-09. 6 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 9.53D-15 4.07D-09. 6 vectors produced by pass 23 Test12= 8.08D-14 1.39D-09 XBig12= 1.90D-14 5.00D-09. 5 vectors produced by pass 24 Test12= 8.08D-14 1.39D-09 XBig12= 6.74D-15 4.88D-09. 5 vectors produced by pass 25 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-14 4.90D-09. 5 vectors produced by pass 26 Test12= 8.08D-14 1.39D-09 XBig12= 1.80D-14 6.52D-09. 5 vectors produced by pass 27 Test12= 8.08D-14 1.39D-09 XBig12= 1.95D-14 7.21D-09. 5 vectors produced by pass 28 Test12= 8.08D-14 1.39D-09 XBig12= 1.15D-14 5.24D-09. 5 vectors produced by pass 29 Test12= 8.08D-14 1.39D-09 XBig12= 2.07D-14 6.02D-09. 5 vectors produced by pass 30 Test12= 8.08D-14 1.39D-09 XBig12= 8.31D-15 3.78D-09. 5 vectors produced by pass 31 Test12= 8.08D-14 1.39D-09 XBig12= 8.00D-15 3.94D-09. 5 vectors produced by pass 32 Test12= 8.08D-14 1.39D-09 XBig12= 1.62D-14 7.53D-09. 5 vectors produced by pass 33 Test12= 8.08D-14 1.39D-09 XBig12= 1.49D-14 5.67D-09. 4 vectors produced by pass 34 Test12= 8.08D-14 1.39D-09 XBig12= 3.74D-15 2.72D-09. 4 vectors produced by pass 35 Test12= 8.08D-14 1.39D-09 XBig12= 1.44D-14 5.39D-09. 4 vectors produced by pass 36 Test12= 8.08D-14 1.39D-09 XBig12= 2.05D-14 8.03D-09. 3 vectors produced by pass 37 Test12= 8.08D-14 1.39D-09 XBig12= 3.75D-15 2.28D-09. 3 vectors produced by pass 38 Test12= 8.08D-14 1.39D-09 XBig12= 2.15D-15 2.34D-09. 3 vectors produced by pass 39 Test12= 8.08D-14 1.39D-09 XBig12= 9.40D-15 5.88D-09. 3 vectors produced by pass 40 Test12= 8.08D-14 1.39D-09 XBig12= 5.01D-15 3.27D-09. 3 vectors produced by pass 41 Test12= 8.08D-14 1.39D-09 XBig12= 3.18D-15 2.37D-09. 3 vectors produced by pass 42 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-14 7.58D-09. 3 vectors produced by pass 43 Test12= 8.08D-14 1.39D-09 XBig12= 1.41D-14 5.06D-09. 3 vectors produced by pass 44 Test12= 8.08D-14 1.39D-09 XBig12= 3.83D-15 2.49D-09. 3 vectors produced by pass 45 Test12= 8.08D-14 1.39D-09 XBig12= 1.12D-14 4.51D-09. 3 vectors produced by pass 46 Test12= 8.08D-14 1.39D-09 XBig12= 7.29D-15 3.81D-09. 3 vectors produced by pass 47 Test12= 8.08D-14 1.39D-09 XBig12= 1.35D-14 5.25D-09. 3 vectors produced by pass 48 Test12= 8.08D-14 1.39D-09 XBig12= 8.48D-15 4.06D-09. 3 vectors produced by pass 49 Test12= 8.08D-14 1.39D-09 XBig12= 1.16D-14 4.45D-09. 2 vectors produced by pass 50 Test12= 8.08D-14 1.39D-09 XBig12= 2.16D-15 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 738 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34609 -19.32966 -19.30949 -19.29841 -10.37352 Alpha occ. eigenvalues -- -10.36339 -10.30965 -10.29554 -10.28795 -10.27953 Alpha occ. eigenvalues -- -1.24802 -1.21784 -1.04943 -0.99219 -0.90222 Alpha occ. eigenvalues -- -0.86059 -0.80796 -0.79668 -0.70355 -0.68141 Alpha occ. eigenvalues -- -0.63019 -0.61337 -0.58471 -0.56484 -0.55736 Alpha occ. eigenvalues -- -0.54023 -0.53264 -0.50875 -0.50516 -0.49980 Alpha occ. eigenvalues -- -0.48466 -0.47323 -0.46722 -0.46048 -0.44779 Alpha occ. eigenvalues -- -0.42934 -0.41495 -0.41180 -0.39143 -0.34395 Alpha occ. eigenvalues -- -0.29333 Alpha virt. eigenvalues -- 0.02791 0.03192 0.03473 0.04136 0.04779 Alpha virt. eigenvalues -- 0.05153 0.05521 0.06184 0.06380 0.07281 Alpha virt. eigenvalues -- 0.07424 0.07796 0.08073 0.08781 0.09643 Alpha virt. eigenvalues -- 0.10744 0.10780 0.11168 0.11690 0.12138 Alpha virt. eigenvalues -- 0.12850 0.13130 0.13299 0.13655 0.14176 Alpha virt. eigenvalues -- 0.14333 0.14468 0.14898 0.15165 0.16066 Alpha virt. eigenvalues -- 0.16282 0.16478 0.17164 0.17681 0.17863 Alpha virt. eigenvalues -- 0.18475 0.19084 0.20046 0.20531 0.20699 Alpha virt. eigenvalues -- 0.20802 0.21602 0.21732 0.22486 0.23109 Alpha virt. eigenvalues -- 0.23357 0.24064 0.24629 0.24700 0.25148 Alpha virt. eigenvalues -- 0.25408 0.25584 0.26608 0.26990 0.27274 Alpha virt. eigenvalues -- 0.28027 0.28694 0.29068 0.29382 0.29967 Alpha virt. eigenvalues -- 0.30188 0.30475 0.30977 0.32366 0.32444 Alpha virt. eigenvalues -- 0.32564 0.33397 0.33726 0.34465 0.35013 Alpha virt. eigenvalues -- 0.35222 0.35469 0.36103 0.36508 0.36918 Alpha virt. eigenvalues -- 0.36954 0.37668 0.37934 0.38348 0.38761 Alpha virt. eigenvalues -- 0.38912 0.39454 0.39939 0.40342 0.40672 Alpha virt. eigenvalues -- 0.40974 0.41313 0.41603 0.42226 0.42461 Alpha virt. eigenvalues -- 0.43038 0.43128 0.43308 0.43788 0.44210 Alpha virt. eigenvalues -- 0.44568 0.45189 0.45556 0.46130 0.46869 Alpha virt. eigenvalues -- 0.47589 0.47889 0.48207 0.48383 0.48971 Alpha virt. eigenvalues -- 0.50045 0.50250 0.50577 0.50822 0.51369 Alpha virt. eigenvalues -- 0.51547 0.52416 0.52614 0.52835 0.53446 Alpha virt. eigenvalues -- 0.54421 0.54820 0.55109 0.55807 0.55962 Alpha virt. eigenvalues -- 0.56819 0.57218 0.57743 0.58175 0.58933 Alpha virt. eigenvalues -- 0.59545 0.59817 0.60644 0.60894 0.61473 Alpha virt. eigenvalues -- 0.62024 0.62803 0.63261 0.63278 0.64277 Alpha virt. eigenvalues -- 0.64973 0.65769 0.66448 0.66681 0.67060 Alpha virt. eigenvalues -- 0.67826 0.68663 0.69961 0.70634 0.71270 Alpha virt. eigenvalues -- 0.71973 0.72729 0.73243 0.73410 0.74889 Alpha virt. eigenvalues -- 0.75312 0.75656 0.76353 0.77532 0.78024 Alpha virt. eigenvalues -- 0.78737 0.78862 0.79263 0.80125 0.80484 Alpha virt. eigenvalues -- 0.81393 0.81841 0.82163 0.82568 0.83389 Alpha virt. eigenvalues -- 0.83517 0.84210 0.85015 0.86367 0.86495 Alpha virt. eigenvalues -- 0.87104 0.87281 0.87521 0.88558 0.89217 Alpha virt. eigenvalues -- 0.89586 0.89878 0.90794 0.91011 0.91789 Alpha virt. eigenvalues -- 0.92567 0.92867 0.93145 0.93562 0.94103 Alpha virt. eigenvalues -- 0.94522 0.95466 0.95991 0.96532 0.96817 Alpha virt. eigenvalues -- 0.98008 0.98276 0.98457 0.99020 0.99654 Alpha virt. eigenvalues -- 1.00505 1.00962 1.01014 1.01462 1.01767 Alpha virt. eigenvalues -- 1.02911 1.03010 1.03729 1.04773 1.05186 Alpha virt. eigenvalues -- 1.06104 1.06738 1.06812 1.07679 1.08328 Alpha virt. eigenvalues -- 1.09376 1.10099 1.10338 1.10597 1.11471 Alpha virt. eigenvalues -- 1.12292 1.13463 1.13628 1.13901 1.14333 Alpha virt. eigenvalues -- 1.14659 1.15183 1.16881 1.17144 1.17644 Alpha virt. eigenvalues -- 1.18096 1.18358 1.19253 1.20445 1.20873 Alpha virt. eigenvalues -- 1.21527 1.22227 1.23425 1.24039 1.24299 Alpha virt. eigenvalues -- 1.25138 1.25439 1.26379 1.27179 1.27679 Alpha virt. eigenvalues -- 1.28766 1.29024 1.29549 1.31033 1.31548 Alpha virt. eigenvalues -- 1.32351 1.32835 1.34123 1.34417 1.35694 Alpha virt. eigenvalues -- 1.36457 1.37597 1.37860 1.38852 1.39270 Alpha virt. eigenvalues -- 1.40097 1.40441 1.41268 1.41938 1.42302 Alpha virt. eigenvalues -- 1.43123 1.43652 1.44519 1.44917 1.45764 Alpha virt. eigenvalues -- 1.46448 1.47019 1.48378 1.48781 1.49631 Alpha virt. eigenvalues -- 1.50336 1.51122 1.51362 1.52336 1.52748 Alpha virt. eigenvalues -- 1.53206 1.53744 1.54016 1.54838 1.56150 Alpha virt. eigenvalues -- 1.56843 1.57443 1.57550 1.58006 1.58129 Alpha virt. eigenvalues -- 1.59579 1.60166 1.60472 1.61741 1.61869 Alpha virt. eigenvalues -- 1.62761 1.63107 1.63626 1.64192 1.64676 Alpha virt. eigenvalues -- 1.65011 1.65608 1.66451 1.67142 1.67205 Alpha virt. eigenvalues -- 1.67486 1.68516 1.69430 1.70100 1.70448 Alpha virt. eigenvalues -- 1.71444 1.72560 1.73470 1.73786 1.74808 Alpha virt. eigenvalues -- 1.75129 1.75266 1.76591 1.77147 1.77909 Alpha virt. eigenvalues -- 1.78904 1.79928 1.80403 1.80757 1.81093 Alpha virt. eigenvalues -- 1.81556 1.82587 1.84617 1.85123 1.85810 Alpha virt. eigenvalues -- 1.86707 1.88336 1.88630 1.89479 1.90448 Alpha virt. eigenvalues -- 1.90681 1.91085 1.92303 1.92767 1.93632 Alpha virt. eigenvalues -- 1.94408 1.95756 1.96512 1.96719 1.98659 Alpha virt. eigenvalues -- 1.98723 1.99296 1.99896 2.02201 2.02502 Alpha virt. eigenvalues -- 2.03695 2.04407 2.05527 2.06802 2.07131 Alpha virt. eigenvalues -- 2.08602 2.09646 2.09984 2.10812 2.11240 Alpha virt. eigenvalues -- 2.11641 2.12757 2.14166 2.14744 2.15167 Alpha virt. eigenvalues -- 2.16455 2.17078 2.18556 2.18955 2.19966 Alpha virt. eigenvalues -- 2.21259 2.22213 2.22499 2.23016 2.25411 Alpha virt. eigenvalues -- 2.25871 2.26798 2.27600 2.29123 2.29500 Alpha virt. eigenvalues -- 2.30028 2.32587 2.34006 2.34263 2.35048 Alpha virt. eigenvalues -- 2.35675 2.38498 2.39402 2.40023 2.41487 Alpha virt. eigenvalues -- 2.43098 2.43813 2.45085 2.45646 2.48062 Alpha virt. eigenvalues -- 2.48228 2.50560 2.51303 2.52272 2.52976 Alpha virt. eigenvalues -- 2.55313 2.56143 2.58021 2.59710 2.61456 Alpha virt. eigenvalues -- 2.62934 2.64241 2.65820 2.66825 2.67843 Alpha virt. eigenvalues -- 2.69804 2.70703 2.71901 2.72603 2.73577 Alpha virt. eigenvalues -- 2.76230 2.76452 2.78815 2.81516 2.83232 Alpha virt. eigenvalues -- 2.84866 2.85405 2.86704 2.88135 2.88859 Alpha virt. eigenvalues -- 2.91891 2.94489 2.95977 2.97775 3.00123 Alpha virt. eigenvalues -- 3.01767 3.03702 3.05179 3.05650 3.06204 Alpha virt. eigenvalues -- 3.07636 3.12654 3.13512 3.14462 3.16611 Alpha virt. eigenvalues -- 3.17810 3.19220 3.20947 3.23515 3.24042 Alpha virt. eigenvalues -- 3.25420 3.27734 3.28145 3.30683 3.32051 Alpha virt. eigenvalues -- 3.33187 3.34635 3.35346 3.36609 3.38428 Alpha virt. eigenvalues -- 3.39201 3.39622 3.41941 3.43523 3.44472 Alpha virt. eigenvalues -- 3.44576 3.46424 3.48392 3.49207 3.49852 Alpha virt. eigenvalues -- 3.51147 3.51910 3.52846 3.53975 3.54627 Alpha virt. eigenvalues -- 3.54754 3.56872 3.57400 3.58357 3.59240 Alpha virt. eigenvalues -- 3.60192 3.61317 3.62304 3.64206 3.64618 Alpha virt. eigenvalues -- 3.65453 3.66284 3.66958 3.68452 3.68847 Alpha virt. eigenvalues -- 3.69021 3.70238 3.71024 3.72690 3.74016 Alpha virt. eigenvalues -- 3.75585 3.76011 3.76934 3.77599 3.78907 Alpha virt. eigenvalues -- 3.79540 3.81122 3.82336 3.84615 3.85675 Alpha virt. eigenvalues -- 3.86651 3.86933 3.88618 3.90211 3.91118 Alpha virt. eigenvalues -- 3.92255 3.92556 3.93210 3.94540 3.95876 Alpha virt. eigenvalues -- 3.96288 3.98882 3.99507 3.99997 4.01498 Alpha virt. eigenvalues -- 4.02519 4.03382 4.03794 4.05077 4.06782 Alpha virt. eigenvalues -- 4.07464 4.08657 4.10959 4.11898 4.12828 Alpha virt. eigenvalues -- 4.13767 4.14981 4.16412 4.17317 4.19190 Alpha virt. eigenvalues -- 4.19890 4.21200 4.21790 4.22436 4.24483 Alpha virt. eigenvalues -- 4.24980 4.26655 4.27422 4.27471 4.28872 Alpha virt. eigenvalues -- 4.32563 4.33212 4.34386 4.35484 4.37497 Alpha virt. eigenvalues -- 4.38534 4.40382 4.41457 4.42002 4.44233 Alpha virt. eigenvalues -- 4.46222 4.47579 4.49015 4.49926 4.51492 Alpha virt. eigenvalues -- 4.52388 4.53799 4.54429 4.55519 4.56776 Alpha virt. eigenvalues -- 4.58442 4.59079 4.61202 4.61334 4.61955 Alpha virt. eigenvalues -- 4.62702 4.64111 4.64211 4.65708 4.67717 Alpha virt. eigenvalues -- 4.68683 4.69782 4.70290 4.73111 4.73808 Alpha virt. eigenvalues -- 4.75085 4.75889 4.77932 4.79133 4.79982 Alpha virt. eigenvalues -- 4.83143 4.83483 4.86572 4.87402 4.89420 Alpha virt. eigenvalues -- 4.91782 4.93054 4.93787 4.94541 4.96786 Alpha virt. eigenvalues -- 4.98759 4.99447 5.01185 5.01794 5.03360 Alpha virt. eigenvalues -- 5.05257 5.06369 5.07477 5.08085 5.09581 Alpha virt. eigenvalues -- 5.10187 5.11922 5.12309 5.14080 5.15406 Alpha virt. eigenvalues -- 5.18049 5.18338 5.18755 5.21637 5.23155 Alpha virt. eigenvalues -- 5.23671 5.25547 5.25937 5.27871 5.28488 Alpha virt. eigenvalues -- 5.31679 5.33451 5.33767 5.34815 5.36537 Alpha virt. eigenvalues -- 5.38993 5.40258 5.41299 5.42729 5.46053 Alpha virt. eigenvalues -- 5.47939 5.48617 5.50053 5.52117 5.52970 Alpha virt. eigenvalues -- 5.55210 5.58230 5.59699 5.61768 5.66030 Alpha virt. eigenvalues -- 5.68642 5.69454 5.74734 5.78625 5.80321 Alpha virt. eigenvalues -- 5.82488 5.84067 5.86229 5.88776 5.90812 Alpha virt. eigenvalues -- 5.91566 5.93462 5.96412 5.97421 6.02693 Alpha virt. eigenvalues -- 6.04941 6.06440 6.09043 6.10312 6.10814 Alpha virt. eigenvalues -- 6.16299 6.28198 6.28533 6.32837 6.36659 Alpha virt. eigenvalues -- 6.39187 6.40724 6.44958 6.49283 6.52635 Alpha virt. eigenvalues -- 6.55315 6.57965 6.59059 6.59761 6.61222 Alpha virt. eigenvalues -- 6.62703 6.65455 6.68498 6.69352 6.71475 Alpha virt. eigenvalues -- 6.73275 6.74765 6.76741 6.79982 6.80336 Alpha virt. eigenvalues -- 6.83503 6.87162 6.89425 6.93538 6.94093 Alpha virt. eigenvalues -- 6.98085 6.99206 7.01007 7.03175 7.05341 Alpha virt. eigenvalues -- 7.08491 7.08959 7.12705 7.15044 7.17086 Alpha virt. eigenvalues -- 7.18945 7.22796 7.29987 7.32455 7.39733 Alpha virt. eigenvalues -- 7.44191 7.48079 7.53182 7.58233 7.60837 Alpha virt. eigenvalues -- 7.68090 7.79785 7.83498 7.99821 8.01646 Alpha virt. eigenvalues -- 8.17318 8.34431 8.46439 14.35200 14.94087 Alpha virt. eigenvalues -- 15.59437 15.75405 17.10446 17.41579 17.90555 Alpha virt. eigenvalues -- 18.31725 19.02074 19.52953 Beta occ. eigenvalues -- -19.34378 -19.32951 -19.30814 -19.28849 -10.36602 Beta occ. eigenvalues -- -10.36303 -10.30978 -10.29527 -10.28799 -10.27951 Beta occ. eigenvalues -- -1.24385 -1.20644 -1.04445 -0.97723 -0.89438 Beta occ. eigenvalues -- -0.85414 -0.80589 -0.79639 -0.69110 -0.67106 Beta occ. eigenvalues -- -0.62351 -0.60646 -0.57515 -0.56104 -0.55241 Beta occ. eigenvalues -- -0.53448 -0.52453 -0.50320 -0.49626 -0.49162 Beta occ. eigenvalues -- -0.48228 -0.46651 -0.46377 -0.45695 -0.43665 Beta occ. eigenvalues -- -0.42616 -0.40983 -0.40294 -0.37280 -0.32874 Beta virt. eigenvalues -- -0.03887 0.03006 0.03323 0.03664 0.04366 Beta virt. eigenvalues -- 0.04890 0.05233 0.05746 0.06367 0.06618 Beta virt. eigenvalues -- 0.07385 0.07569 0.07975 0.08289 0.08909 Beta virt. eigenvalues -- 0.09905 0.10881 0.10998 0.11330 0.11792 Beta virt. eigenvalues -- 0.12332 0.12988 0.13207 0.13431 0.13903 Beta virt. eigenvalues -- 0.14363 0.14537 0.14708 0.15037 0.15379 Beta virt. eigenvalues -- 0.16169 0.16431 0.16635 0.17298 0.17812 Beta virt. eigenvalues -- 0.17982 0.18571 0.19301 0.20361 0.20712 Beta virt. eigenvalues -- 0.20806 0.21013 0.21786 0.21990 0.22855 Beta virt. eigenvalues -- 0.23322 0.23545 0.24351 0.24812 0.24957 Beta virt. eigenvalues -- 0.25335 0.25595 0.25778 0.26810 0.27096 Beta virt. eigenvalues -- 0.27402 0.28164 0.28804 0.29249 0.29517 Beta virt. eigenvalues -- 0.30108 0.30376 0.30797 0.31132 0.32586 Beta virt. eigenvalues -- 0.32669 0.32815 0.33582 0.33889 0.34599 Beta virt. eigenvalues -- 0.35223 0.35371 0.35694 0.36327 0.36675 Beta virt. eigenvalues -- 0.37000 0.37087 0.37869 0.38129 0.38458 Beta virt. eigenvalues -- 0.38956 0.39109 0.39541 0.40142 0.40448 Beta virt. eigenvalues -- 0.41079 0.41144 0.41518 0.41758 0.42395 Beta virt. eigenvalues -- 0.42700 0.43172 0.43314 0.43510 0.43865 Beta virt. eigenvalues -- 0.44331 0.44808 0.45285 0.45657 0.46231 Beta virt. eigenvalues -- 0.47188 0.47755 0.48018 0.48317 0.48637 Beta virt. eigenvalues -- 0.49085 0.50167 0.50452 0.50718 0.50888 Beta virt. eigenvalues -- 0.51522 0.51712 0.52519 0.52730 0.53034 Beta virt. eigenvalues -- 0.53570 0.54763 0.55003 0.55216 0.55883 Beta virt. eigenvalues -- 0.56074 0.57179 0.57340 0.57816 0.58307 Beta virt. eigenvalues -- 0.59104 0.59641 0.59882 0.60726 0.60980 Beta virt. eigenvalues -- 0.61641 0.62117 0.62883 0.63383 0.63459 Beta virt. eigenvalues -- 0.64376 0.65064 0.65899 0.66537 0.66884 Beta virt. eigenvalues -- 0.67136 0.67881 0.68757 0.70071 0.70797 Beta virt. eigenvalues -- 0.71370 0.72025 0.72840 0.73361 0.73554 Beta virt. eigenvalues -- 0.74981 0.75380 0.75758 0.76439 0.77637 Beta virt. eigenvalues -- 0.78143 0.78817 0.78991 0.79369 0.80183 Beta virt. eigenvalues -- 0.80560 0.81446 0.81931 0.82256 0.82636 Beta virt. eigenvalues -- 0.83512 0.83616 0.84307 0.85134 0.86423 Beta virt. eigenvalues -- 0.86538 0.87180 0.87369 0.87614 0.88611 Beta virt. eigenvalues -- 0.89303 0.89640 0.90008 0.90899 0.91142 Beta virt. eigenvalues -- 0.91828 0.92708 0.92925 0.93259 0.93778 Beta virt. eigenvalues -- 0.94160 0.94620 0.95543 0.96115 0.96635 Beta virt. eigenvalues -- 0.96882 0.98051 0.98363 0.98575 0.99187 Beta virt. eigenvalues -- 0.99765 1.00558 1.01044 1.01103 1.01580 Beta virt. eigenvalues -- 1.01858 1.03013 1.03134 1.03794 1.04873 Beta virt. eigenvalues -- 1.05290 1.06354 1.06805 1.06980 1.07769 Beta virt. eigenvalues -- 1.08386 1.09462 1.10200 1.10402 1.10657 Beta virt. eigenvalues -- 1.11562 1.12355 1.13576 1.13687 1.14028 Beta virt. eigenvalues -- 1.14376 1.14710 1.15277 1.16989 1.17306 Beta virt. eigenvalues -- 1.17734 1.18228 1.18433 1.19308 1.20513 Beta virt. eigenvalues -- 1.20957 1.21605 1.22281 1.23535 1.24134 Beta virt. eigenvalues -- 1.24373 1.25176 1.25551 1.26427 1.27269 Beta virt. eigenvalues -- 1.27829 1.28835 1.29132 1.29648 1.31065 Beta virt. eigenvalues -- 1.31722 1.32420 1.32963 1.34184 1.34461 Beta virt. eigenvalues -- 1.35778 1.36539 1.37644 1.37908 1.38912 Beta virt. eigenvalues -- 1.39408 1.40166 1.40474 1.41320 1.42012 Beta virt. eigenvalues -- 1.42357 1.43232 1.43720 1.44588 1.45027 Beta virt. eigenvalues -- 1.45920 1.46571 1.47145 1.48483 1.48847 Beta virt. eigenvalues -- 1.49763 1.50625 1.51177 1.51539 1.52406 Beta virt. eigenvalues -- 1.52863 1.53301 1.53818 1.54075 1.54920 Beta virt. eigenvalues -- 1.56203 1.56949 1.57530 1.57781 1.58104 Beta virt. eigenvalues -- 1.58207 1.59648 1.60315 1.60635 1.61855 Beta virt. eigenvalues -- 1.61987 1.62830 1.63186 1.63759 1.64311 Beta virt. eigenvalues -- 1.64833 1.65164 1.65713 1.66632 1.67248 Beta virt. eigenvalues -- 1.67300 1.67615 1.68741 1.69705 1.70247 Beta virt. eigenvalues -- 1.70620 1.71608 1.72693 1.73593 1.73899 Beta virt. eigenvalues -- 1.74992 1.75205 1.75329 1.76685 1.77258 Beta virt. eigenvalues -- 1.78121 1.79042 1.80055 1.80553 1.80866 Beta virt. eigenvalues -- 1.81176 1.81681 1.82678 1.84722 1.85280 Beta virt. eigenvalues -- 1.85955 1.86909 1.88465 1.88809 1.89612 Beta virt. eigenvalues -- 1.90584 1.90836 1.91192 1.92471 1.92914 Beta virt. eigenvalues -- 1.93725 1.94526 1.95926 1.96654 1.96891 Beta virt. eigenvalues -- 1.98824 1.98845 1.99413 2.00021 2.02403 Beta virt. eigenvalues -- 2.02594 2.03812 2.04586 2.05686 2.06990 Beta virt. eigenvalues -- 2.07316 2.08727 2.09722 2.10165 2.10875 Beta virt. eigenvalues -- 2.11331 2.11737 2.12887 2.14502 2.14895 Beta virt. eigenvalues -- 2.15262 2.16602 2.17234 2.18720 2.19066 Beta virt. eigenvalues -- 2.20062 2.21468 2.22340 2.22675 2.23193 Beta virt. eigenvalues -- 2.25597 2.26010 2.26918 2.27776 2.29436 Beta virt. eigenvalues -- 2.29692 2.30147 2.32736 2.34219 2.34407 Beta virt. eigenvalues -- 2.35200 2.35899 2.38847 2.39676 2.40254 Beta virt. eigenvalues -- 2.41624 2.43302 2.44010 2.45386 2.45905 Beta virt. eigenvalues -- 2.48210 2.48439 2.50875 2.51536 2.52566 Beta virt. eigenvalues -- 2.53217 2.55520 2.56431 2.58310 2.60138 Beta virt. eigenvalues -- 2.61674 2.63175 2.64438 2.66008 2.67120 Beta virt. eigenvalues -- 2.68063 2.70100 2.70978 2.72092 2.72866 Beta virt. eigenvalues -- 2.74029 2.76380 2.76642 2.79011 2.81747 Beta virt. eigenvalues -- 2.83527 2.85199 2.85717 2.86943 2.88354 Beta virt. eigenvalues -- 2.89246 2.92229 2.94782 2.96166 2.98136 Beta virt. eigenvalues -- 3.00453 3.02005 3.04082 3.05638 3.05913 Beta virt. eigenvalues -- 3.06395 3.07817 3.12874 3.13918 3.14710 Beta virt. eigenvalues -- 3.16937 3.18026 3.19482 3.21197 3.23759 Beta virt. eigenvalues -- 3.24249 3.25582 3.28079 3.28384 3.30966 Beta virt. eigenvalues -- 3.32227 3.33432 3.35006 3.35526 3.36868 Beta virt. eigenvalues -- 3.38670 3.39402 3.39989 3.42167 3.43676 Beta virt. eigenvalues -- 3.44605 3.44950 3.46611 3.48547 3.49381 Beta virt. eigenvalues -- 3.50140 3.51386 3.52214 3.53190 3.54354 Beta virt. eigenvalues -- 3.54733 3.54923 3.57121 3.57524 3.58615 Beta virt. eigenvalues -- 3.59479 3.60394 3.61731 3.62477 3.64374 Beta virt. eigenvalues -- 3.65072 3.65616 3.66622 3.67117 3.68632 Beta virt. eigenvalues -- 3.69078 3.69392 3.70402 3.71278 3.72904 Beta virt. eigenvalues -- 3.74304 3.75738 3.76306 3.77168 3.77775 Beta virt. eigenvalues -- 3.79172 3.79711 3.81390 3.82517 3.84817 Beta virt. eigenvalues -- 3.85838 3.86956 3.87259 3.88810 3.90606 Beta virt. eigenvalues -- 3.91236 3.92408 3.92780 3.93534 3.94738 Beta virt. eigenvalues -- 3.96102 3.96439 3.99095 3.99849 4.00287 Beta virt. eigenvalues -- 4.02223 4.02868 4.03592 4.04302 4.05252 Beta virt. eigenvalues -- 4.06927 4.07696 4.08918 4.11127 4.12222 Beta virt. eigenvalues -- 4.12997 4.14037 4.15285 4.16788 4.17555 Beta virt. eigenvalues -- 4.19535 4.20045 4.21456 4.22059 4.22676 Beta virt. eigenvalues -- 4.24824 4.25234 4.27160 4.27636 4.27872 Beta virt. eigenvalues -- 4.29073 4.32804 4.33314 4.34635 4.35710 Beta virt. eigenvalues -- 4.37727 4.38706 4.40539 4.41673 4.42201 Beta virt. eigenvalues -- 4.44388 4.46523 4.47750 4.49166 4.50134 Beta virt. eigenvalues -- 4.51575 4.52681 4.53991 4.54735 4.55775 Beta virt. eigenvalues -- 4.57029 4.58701 4.59280 4.61496 4.61579 Beta virt. eigenvalues -- 4.62124 4.63043 4.64229 4.64507 4.65854 Beta virt. eigenvalues -- 4.67853 4.68882 4.69977 4.70458 4.73329 Beta virt. eigenvalues -- 4.73918 4.75224 4.76077 4.78199 4.79480 Beta virt. eigenvalues -- 4.80207 4.83334 4.83650 4.86967 4.87655 Beta virt. eigenvalues -- 4.89527 4.91913 4.93359 4.93968 4.94807 Beta virt. eigenvalues -- 4.97114 4.99016 4.99597 5.01423 5.01992 Beta virt. eigenvalues -- 5.03511 5.05535 5.06630 5.07678 5.08308 Beta virt. eigenvalues -- 5.09750 5.10397 5.12022 5.12421 5.14233 Beta virt. eigenvalues -- 5.15618 5.18270 5.18519 5.18930 5.21831 Beta virt. eigenvalues -- 5.23433 5.23942 5.25675 5.26165 5.27984 Beta virt. eigenvalues -- 5.28760 5.31906 5.33548 5.34042 5.35007 Beta virt. eigenvalues -- 5.36625 5.39260 5.40357 5.41444 5.42871 Beta virt. eigenvalues -- 5.46402 5.48079 5.48790 5.50180 5.52286 Beta virt. eigenvalues -- 5.53129 5.55328 5.58426 5.59941 5.61961 Beta virt. eigenvalues -- 5.66260 5.69230 5.69890 5.75259 5.78757 Beta virt. eigenvalues -- 5.81037 5.82804 5.84143 5.86564 5.88936 Beta virt. eigenvalues -- 5.90959 5.91730 5.93595 5.96552 5.97604 Beta virt. eigenvalues -- 6.02762 6.05090 6.06609 6.09146 6.10665 Beta virt. eigenvalues -- 6.11017 6.16596 6.28577 6.28861 6.33306 Beta virt. eigenvalues -- 6.37358 6.40022 6.41009 6.45099 6.49493 Beta virt. eigenvalues -- 6.53284 6.55518 6.58371 6.59272 6.60045 Beta virt. eigenvalues -- 6.61343 6.63219 6.65898 6.68992 6.69631 Beta virt. eigenvalues -- 6.72558 6.73780 6.75237 6.77087 6.80284 Beta virt. eigenvalues -- 6.80767 6.83879 6.87464 6.89681 6.94100 Beta virt. eigenvalues -- 6.94505 6.98769 6.99635 7.01388 7.03652 Beta virt. eigenvalues -- 7.06471 7.09139 7.09757 7.13883 7.15720 Beta virt. eigenvalues -- 7.17621 7.19863 7.23552 7.31958 7.32980 Beta virt. eigenvalues -- 7.41159 7.45252 7.48628 7.54172 7.58868 Beta virt. eigenvalues -- 7.62547 7.68416 7.80140 7.84596 8.01671 Beta virt. eigenvalues -- 8.03138 8.17512 8.34627 8.46896 14.36410 Beta virt. eigenvalues -- 14.94300 15.59628 15.75649 17.11081 17.41641 Beta virt. eigenvalues -- 17.90561 18.31760 19.02613 19.52998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.723954 0.350011 0.418996 0.481689 -0.470517 -0.000887 2 H 0.350011 0.378109 -0.026924 0.013850 0.068086 -0.000287 3 H 0.418996 -0.026924 0.403758 -0.012764 -0.152244 -0.048809 4 H 0.481689 0.013850 -0.012764 0.388880 -0.055153 0.022820 5 C -0.470517 0.068086 -0.152244 -0.055153 6.514246 -0.499023 6 C -0.000887 -0.000287 -0.048809 0.022820 -0.499023 7.066487 7 H 0.029002 0.004503 -0.003343 0.001580 -0.127299 0.582920 8 H 0.008442 -0.015274 0.011147 -0.002780 0.067360 0.083724 9 C -0.073221 0.010749 0.002281 -0.004183 0.211184 -0.427032 10 H -0.024969 0.002502 -0.002287 -0.001419 0.004369 -0.089509 11 C -0.001082 0.000002 -0.002237 0.000213 -0.039327 -0.108629 12 H 0.000012 -0.000084 -0.000213 -0.000043 0.002915 -0.034132 13 H 0.001360 -0.000057 0.000268 0.000066 -0.012366 0.000962 14 H 0.000033 -0.000019 0.000064 -0.000031 -0.003847 -0.011706 15 C -0.111590 -0.023487 0.023637 -0.034918 -0.839277 0.056616 16 H 0.005889 -0.001339 0.003167 -0.002878 -0.091546 -0.036393 17 H -0.010962 -0.000222 -0.001803 0.000596 -0.049778 -0.003460 18 H -0.029317 -0.005608 0.003734 -0.011542 -0.062046 0.001219 19 O 0.081163 -0.010484 0.016459 -0.019964 -0.613830 0.141713 20 O -0.019332 -0.003866 0.017027 0.006678 -0.044517 0.106357 21 H 0.000834 0.000317 0.001078 -0.000080 -0.001251 0.000843 22 O 0.004673 -0.002488 -0.012294 0.000247 0.014899 0.131479 23 O 0.004467 0.000096 -0.001346 0.000699 -0.003066 -0.008035 7 8 9 10 11 12 1 C 0.029002 0.008442 -0.073221 -0.024969 -0.001082 0.000012 2 H 0.004503 -0.015274 0.010749 0.002502 0.000002 -0.000084 3 H -0.003343 0.011147 0.002281 -0.002287 -0.002237 -0.000213 4 H 0.001580 -0.002780 -0.004183 -0.001419 0.000213 -0.000043 5 C -0.127299 0.067360 0.211184 0.004369 -0.039327 0.002915 6 C 0.582920 0.083724 -0.427032 -0.089509 -0.108629 -0.034132 7 H 0.541993 -0.039125 -0.108943 0.016629 -0.039736 -0.018765 8 H -0.039125 0.523135 -0.006847 0.015257 -0.017224 -0.001651 9 C -0.108943 -0.006847 6.368993 0.143255 -0.448419 0.003434 10 H 0.016629 0.015257 0.143255 0.570931 -0.079109 -0.016445 11 C -0.039736 -0.017224 -0.448419 -0.079109 6.571190 0.442809 12 H -0.018765 -0.001651 0.003434 -0.016445 0.442809 0.365182 13 H -0.000822 -0.002971 -0.078954 -0.023498 0.452572 0.007453 14 H -0.002938 0.003711 -0.033658 0.001203 0.414235 0.009066 15 C -0.087886 0.023375 -0.090206 -0.006572 0.000106 -0.000133 16 H -0.025872 0.005017 0.002332 -0.000674 -0.002477 0.000152 17 H -0.005141 -0.006362 -0.000575 0.001002 0.001855 -0.000010 18 H -0.003551 0.002869 0.002958 -0.001422 -0.000918 0.000294 19 O 0.016711 -0.002786 0.078861 0.088364 -0.009089 0.000444 20 O 0.015442 -0.009256 -0.241192 -0.019994 -0.014386 -0.007434 21 H 0.000144 0.001025 0.003073 0.021755 -0.009095 -0.001139 22 O 0.012152 -0.017062 -0.255175 0.004913 -0.021469 -0.007117 23 O -0.000289 -0.011663 -0.156393 0.031447 0.011584 0.001167 13 14 15 16 17 18 1 C 0.001360 0.000033 -0.111590 0.005889 -0.010962 -0.029317 2 H -0.000057 -0.000019 -0.023487 -0.001339 -0.000222 -0.005608 3 H 0.000268 0.000064 0.023637 0.003167 -0.001803 0.003734 4 H 0.000066 -0.000031 -0.034918 -0.002878 0.000596 -0.011542 5 C -0.012366 -0.003847 -0.839277 -0.091546 -0.049778 -0.062046 6 C 0.000962 -0.011706 0.056616 -0.036393 -0.003460 0.001219 7 H -0.000822 -0.002938 -0.087886 -0.025872 -0.005141 -0.003551 8 H -0.002971 0.003711 0.023375 0.005017 -0.006362 0.002869 9 C -0.078954 -0.033658 -0.090206 0.002332 -0.000575 0.002958 10 H -0.023498 0.001203 -0.006572 -0.000674 0.001002 -0.001422 11 C 0.452572 0.414235 0.000106 -0.002477 0.001855 -0.000918 12 H 0.007453 0.009066 -0.000133 0.000152 -0.000010 0.000294 13 H 0.386189 -0.000986 0.001653 -0.000130 0.000107 -0.000005 14 H -0.000986 0.356735 -0.000115 -0.000284 -0.000009 0.000005 15 C 0.001653 -0.000115 7.142617 0.481645 0.429764 0.429634 16 H -0.000130 -0.000284 0.481645 0.391631 -0.004892 0.002744 17 H 0.000107 -0.000009 0.429764 -0.004892 0.377957 -0.008216 18 H -0.000005 0.000005 0.429634 0.002744 -0.008216 0.388811 19 O -0.000572 0.000588 0.052315 0.016858 -0.002350 0.014095 20 O 0.000061 -0.001339 0.002771 -0.002867 0.001607 -0.002222 21 H -0.001438 0.000701 0.000052 0.000015 -0.000018 -0.000048 22 O 0.008532 -0.019887 -0.005925 0.000268 -0.000042 -0.000981 23 O -0.020987 -0.002106 0.001436 0.000043 0.000125 -0.000084 19 20 21 22 23 1 C 0.081163 -0.019332 0.000834 0.004673 0.004467 2 H -0.010484 -0.003866 0.000317 -0.002488 0.000096 3 H 0.016459 0.017027 0.001078 -0.012294 -0.001346 4 H -0.019964 0.006678 -0.000080 0.000247 0.000699 5 C -0.613830 -0.044517 -0.001251 0.014899 -0.003066 6 C 0.141713 0.106357 0.000843 0.131479 -0.008035 7 H 0.016711 0.015442 0.000144 0.012152 -0.000289 8 H -0.002786 -0.009256 0.001025 -0.017062 -0.011663 9 C 0.078861 -0.241192 0.003073 -0.255175 -0.156393 10 H 0.088364 -0.019994 0.021755 0.004913 0.031447 11 C -0.009089 -0.014386 -0.009095 -0.021469 0.011584 12 H 0.000444 -0.007434 -0.001139 -0.007117 0.001167 13 H -0.000572 0.000061 -0.001438 0.008532 -0.020987 14 H 0.000588 -0.001339 0.000701 -0.019887 -0.002106 15 C 0.052315 0.002771 0.000052 -0.005925 0.001436 16 H 0.016858 -0.002867 0.000015 0.000268 0.000043 17 H -0.002350 0.001607 -0.000018 -0.000042 0.000125 18 H 0.014095 -0.002222 -0.000048 -0.000981 -0.000084 19 O 9.002497 -0.222904 0.000333 0.001861 -0.000785 20 O -0.222904 9.006095 0.001033 0.010703 0.003142 21 H 0.000333 0.001033 0.561743 0.011644 0.204141 22 O 0.001861 0.010703 0.011644 8.828520 -0.113775 23 O -0.000785 0.003142 0.204141 -0.113775 8.412925 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001681 0.000633 -0.000847 0.000137 -0.003876 0.013038 2 H 0.000633 -0.000297 0.000059 0.000381 0.000018 0.000011 3 H -0.000847 0.000059 0.002021 -0.000954 -0.002033 -0.000860 4 H 0.000137 0.000381 -0.000954 0.001402 0.000226 0.000613 5 C -0.003876 0.000018 -0.002033 0.000226 0.098494 -0.026306 6 C 0.013038 0.000011 -0.000860 0.000613 -0.026306 0.023726 7 H 0.001535 -0.000072 0.000062 0.000130 -0.017854 0.013843 8 H -0.003344 -0.000014 0.000329 -0.000213 0.008696 -0.002246 9 C -0.017754 0.000014 0.003577 -0.000106 0.030845 -0.090354 10 H -0.001070 -0.000138 -0.000853 -0.000336 -0.009016 -0.002361 11 C 0.000719 -0.000075 0.000168 -0.000063 0.007947 0.006990 12 H 0.000016 0.000005 -0.000002 -0.000014 0.000767 0.000909 13 H 0.000215 -0.000005 0.000047 0.000001 0.000264 -0.000241 14 H -0.000146 0.000002 -0.000018 -0.000005 0.000520 0.000794 15 C 0.000887 -0.000682 0.000736 -0.000360 -0.026164 0.003144 16 H 0.000147 0.000067 0.000027 0.000025 -0.003268 0.001138 17 H 0.000123 -0.000162 0.000113 -0.000030 0.004099 -0.001567 18 H -0.000515 -0.000104 0.000062 -0.000347 -0.006131 0.001474 19 O -0.004912 -0.000346 0.001252 -0.001368 -0.009636 -0.010404 20 O 0.008142 0.000266 -0.002523 0.000822 -0.008281 0.033648 21 H -0.000041 0.000010 0.000023 -0.000018 -0.000075 0.000309 22 O 0.005042 -0.000040 -0.001424 0.000188 -0.007237 0.016087 23 O 0.000436 -0.000033 0.000031 -0.000020 0.000095 -0.002066 7 8 9 10 11 12 1 C 0.001535 -0.003344 -0.017754 -0.001070 0.000719 0.000016 2 H -0.000072 -0.000014 0.000014 -0.000138 -0.000075 0.000005 3 H 0.000062 0.000329 0.003577 -0.000853 0.000168 -0.000002 4 H 0.000130 -0.000213 -0.000106 -0.000336 -0.000063 -0.000014 5 C -0.017854 0.008696 0.030845 -0.009016 0.007947 0.000767 6 C 0.013843 -0.002246 -0.090354 -0.002361 0.006990 0.000909 7 H 0.007176 -0.005207 -0.012209 -0.000743 -0.000844 -0.000050 8 H -0.005207 0.013207 0.003430 -0.001414 0.005317 0.000205 9 C -0.012209 0.003430 0.800748 0.018691 0.008978 -0.003120 10 H -0.000743 -0.001414 0.018691 -0.080673 0.010794 0.001368 11 C -0.000844 0.005317 0.008978 0.010794 -0.003030 -0.002418 12 H -0.000050 0.000205 -0.003120 0.001368 -0.002418 0.000976 13 H -0.000112 0.000011 0.002136 0.000274 -0.005366 0.001562 14 H -0.000297 0.000781 -0.005090 -0.000418 0.012465 0.000356 15 C 0.002044 -0.001948 -0.008316 0.000110 -0.000371 0.000027 16 H 0.000331 -0.000425 -0.001364 -0.000082 0.000180 -0.000035 17 H -0.000706 0.000600 0.000232 -0.000100 -0.000102 0.000018 18 H 0.000387 -0.000116 -0.000516 0.000066 -0.000044 -0.000022 19 O -0.001701 0.000642 0.038320 0.001526 -0.000675 -0.000200 20 O 0.006895 -0.001874 -0.156076 -0.040830 -0.002264 0.000206 21 H -0.000043 -0.000003 0.002410 -0.000086 0.000031 0.000019 22 O 0.002146 -0.001849 -0.058974 0.004414 -0.004815 0.000138 23 O -0.000023 -0.000174 -0.010071 0.000496 0.000642 0.000143 13 14 15 16 17 18 1 C 0.000215 -0.000146 0.000887 0.000147 0.000123 -0.000515 2 H -0.000005 0.000002 -0.000682 0.000067 -0.000162 -0.000104 3 H 0.000047 -0.000018 0.000736 0.000027 0.000113 0.000062 4 H 0.000001 -0.000005 -0.000360 0.000025 -0.000030 -0.000347 5 C 0.000264 0.000520 -0.026164 -0.003268 0.004099 -0.006131 6 C -0.000241 0.000794 0.003144 0.001138 -0.001567 0.001474 7 H -0.000112 -0.000297 0.002044 0.000331 -0.000706 0.000387 8 H 0.000011 0.000781 -0.001948 -0.000425 0.000600 -0.000116 9 C 0.002136 -0.005090 -0.008316 -0.001364 0.000232 -0.000516 10 H 0.000274 -0.000418 0.000110 -0.000082 -0.000100 0.000066 11 C -0.005366 0.012465 -0.000371 0.000180 -0.000102 -0.000044 12 H 0.001562 0.000356 0.000027 -0.000035 0.000018 -0.000022 13 H 0.004160 -0.002367 0.000080 0.000028 -0.000006 0.000006 14 H -0.002367 0.013363 -0.000217 -0.000027 -0.000009 -0.000012 15 C 0.000080 -0.000217 0.014802 0.000959 -0.002174 0.003142 16 H 0.000028 -0.000027 0.000959 0.000688 0.000288 -0.000843 17 H -0.000006 -0.000009 -0.002174 0.000288 -0.000004 -0.000609 18 H 0.000006 -0.000012 0.003142 -0.000843 -0.000609 0.001650 19 O -0.000497 0.000164 0.004643 0.000160 -0.000331 0.001723 20 O 0.001110 -0.000409 0.006469 0.000633 -0.000175 0.000391 21 H -0.000009 0.000022 -0.000018 -0.000004 0.000004 -0.000004 22 O -0.001359 0.000855 0.001250 0.000127 -0.000057 0.000034 23 O 0.001447 -0.000850 0.000191 0.000016 0.000004 0.000008 19 20 21 22 23 1 C -0.004912 0.008142 -0.000041 0.005042 0.000436 2 H -0.000346 0.000266 0.000010 -0.000040 -0.000033 3 H 0.001252 -0.002523 0.000023 -0.001424 0.000031 4 H -0.001368 0.000822 -0.000018 0.000188 -0.000020 5 C -0.009636 -0.008281 -0.000075 -0.007237 0.000095 6 C -0.010404 0.033648 0.000309 0.016087 -0.002066 7 H -0.001701 0.006895 -0.000043 0.002146 -0.000023 8 H 0.000642 -0.001874 -0.000003 -0.001849 -0.000174 9 C 0.038320 -0.156076 0.002410 -0.058974 -0.010071 10 H 0.001526 -0.040830 -0.000086 0.004414 0.000496 11 C -0.000675 -0.002264 0.000031 -0.004815 0.000642 12 H -0.000200 0.000206 0.000019 0.000138 0.000143 13 H -0.000497 0.001110 -0.000009 -0.001359 0.001447 14 H 0.000164 -0.000409 0.000022 0.000855 -0.000850 15 C 0.004643 0.006469 -0.000018 0.001250 0.000191 16 H 0.000160 0.000633 -0.000004 0.000127 0.000016 17 H -0.000331 -0.000175 0.000004 -0.000057 0.000004 18 H 0.001723 0.000391 -0.000004 0.000034 0.000008 19 O 0.071146 -0.040800 0.000209 -0.002030 -0.000612 20 O -0.040800 0.548706 -0.000948 0.012179 0.002266 21 H 0.000209 -0.000948 0.001138 0.000395 -0.000811 22 O -0.002030 0.012179 0.000395 0.114107 -0.007060 23 O -0.000612 0.002266 -0.000811 -0.007060 0.014504 Mulliken charges and spin densities: 1 2 1 C -1.368646 -0.003114 2 H 0.261913 -0.000501 3 H 0.362649 -0.001008 4 H 0.228437 0.000092 5 C 2.182027 0.032094 6 C -0.927235 -0.020679 7 H 0.242636 -0.005312 8 H 0.387935 0.014387 9 C 1.097679 0.545431 10 H 0.364272 -0.100380 11 C -1.101366 0.034164 12 H 0.254239 0.000856 13 H 0.283562 0.001379 14 H 0.290584 0.019457 15 C -1.445511 -0.001768 16 H 0.259589 -0.001236 17 H 0.280825 -0.000552 18 H 0.279596 -0.000320 19 O -0.629499 0.046274 20 O -0.581607 0.367551 21 H 0.204338 0.002509 22 O -0.573676 0.072117 23 O -0.352742 -0.001442 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.515648 -0.004531 5 C 2.182027 0.032094 6 C -0.296664 -0.011604 9 C 1.097679 0.545431 11 C -0.272981 0.055855 15 C -0.625500 -0.003876 19 O -0.629499 0.046274 20 O -0.217335 0.267171 22 O -0.573676 0.072117 23 O -0.148403 0.001068 APT charges: 1 1 C -2.136022 2 H 0.669290 3 H 0.355601 4 H 0.823273 5 C 1.946204 6 C -1.564909 7 H 0.621060 8 H 0.661608 9 C 0.838128 10 H 0.348620 11 C -2.312142 12 H 0.531706 13 H 0.740765 14 H 0.773896 15 C -3.003940 16 H 0.604889 17 H 0.666894 18 H 0.859990 19 O -0.489688 20 O -0.512648 21 H 0.640416 22 O -0.166703 23 O -0.896285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.287858 5 C 1.946204 6 C -0.282242 9 C 0.838128 11 C -0.265775 15 C -0.872167 19 O -0.489688 20 O -0.164029 22 O -0.166703 23 O -0.255869 Electronic spatial extent (au): = 1618.5247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1001 Y= 0.5667 Z= -2.2065 Tot= 2.2804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.3105 YY= -55.7230 ZZ= -67.2676 XY= -0.6400 XZ= 6.2698 YZ= -1.1401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1232 YY= 5.7107 ZZ= -5.8339 XY= -0.6400 XZ= 6.2698 YZ= -1.1401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4249 YYY= -13.9430 ZZZ= -6.4604 XYY= 15.2801 XXY= -5.8738 XXZ= 7.2494 XZZ= 5.9999 YZZ= 0.3034 YYZ= 4.8761 XYZ= -3.7574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1294.4875 YYYY= -424.5641 ZZZZ= -346.8560 XXXY= -14.9306 XXXZ= 10.5322 YYYX= -43.5565 YYYZ= -3.9499 ZZZX= -0.5458 ZZZY= 1.3019 XXYY= -256.2471 XXZZ= -274.0876 YYZZ= -132.9978 XXYZ= -14.4460 YYXZ= 0.6714 ZZXY= -2.2816 N-N= 6.103367836638D+02 E-N=-2.478436787246D+03 KE= 5.336694349349D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.647 -3.093 102.088 -2.427 -6.466 108.350 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00031 0.34867 0.12441 0.11630 2 H(1) -0.00011 -0.47589 -0.16981 -0.15874 3 H(1) -0.00002 -0.08976 -0.03203 -0.02994 4 H(1) 0.00046 2.07081 0.73892 0.69075 5 C(13) 0.00136 1.52876 0.54550 0.50994 6 C(13) 0.00295 3.31136 1.18158 1.10455 7 H(1) 0.00035 1.55244 0.55395 0.51784 8 H(1) 0.01125 50.27266 17.93853 16.76915 9 C(13) 0.09885 111.13177 39.65458 37.06957 10 H(1) -0.01988 -88.85998 -31.70745 -29.64050 11 C(13) 0.01469 16.51211 5.89193 5.50785 12 H(1) 0.00078 3.50005 1.24891 1.16749 13 H(1) 0.00188 8.39060 2.99398 2.79880 14 H(1) 0.01464 65.45721 23.35676 21.83417 15 C(13) -0.00179 -2.01221 -0.71801 -0.67120 16 H(1) -0.00001 -0.05544 -0.01978 -0.01849 17 H(1) -0.00019 -0.86406 -0.30832 -0.28822 18 H(1) 0.00000 -0.02066 -0.00737 -0.00689 19 O(17) 0.01662 -10.07493 -3.59499 -3.36064 20 O(17) 0.03697 -22.41124 -7.99689 -7.47559 21 H(1) 0.00075 3.37015 1.20255 1.12416 22 O(17) 0.01490 -9.03078 -3.22241 -3.01234 23 O(17) 0.02262 -13.71277 -4.89306 -4.57409 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001431 0.001847 -0.000416 2 Atom -0.000083 -0.000685 0.000768 3 Atom -0.002719 0.003240 -0.000521 4 Atom 0.001136 -0.000086 -0.001051 5 Atom 0.013251 -0.015900 0.002648 6 Atom -0.006541 -0.005236 0.011777 7 Atom 0.000738 0.001243 -0.001980 8 Atom -0.001294 -0.003962 0.005255 9 Atom -0.279849 -0.158890 0.438739 10 Atom -0.007271 -0.061216 0.068487 11 Atom 0.001940 0.023393 -0.025333 12 Atom -0.007544 0.011641 -0.004098 13 Atom 0.009901 -0.004953 -0.004947 14 Atom -0.002688 0.002321 0.000368 15 Atom 0.002247 -0.001811 -0.000436 16 Atom 0.002296 -0.000802 -0.001494 17 Atom 0.001959 -0.001763 -0.000196 18 Atom 0.003194 -0.002076 -0.001118 19 Atom 0.082544 -0.007222 -0.075322 20 Atom 0.143914 -0.151090 0.007177 21 Atom 0.000732 0.002826 -0.003558 22 Atom 0.096690 -0.179528 0.082838 23 Atom -0.027911 0.004475 0.023436 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005065 0.003339 0.004614 2 Atom 0.002255 0.002131 0.002038 3 Atom 0.004315 0.000836 0.004864 4 Atom 0.003388 0.001749 0.001808 5 Atom 0.017771 -0.020115 -0.017753 6 Atom -0.000275 0.004814 -0.017385 7 Atom -0.007154 0.003250 -0.005168 8 Atom -0.001621 0.005921 -0.000237 9 Atom 0.104100 -0.211950 -0.387590 10 Atom 0.069323 -0.125852 -0.096039 11 Atom 0.036486 -0.004122 -0.005524 12 Atom 0.004060 -0.000066 0.006690 13 Atom 0.007822 0.005545 0.001768 14 Atom 0.006847 -0.002162 -0.003411 15 Atom -0.001362 0.002152 -0.001245 16 Atom -0.002550 0.001145 -0.001178 17 Atom -0.000627 0.002085 -0.000653 18 Atom -0.000385 0.001568 -0.000206 19 Atom 0.242134 -0.130358 -0.086072 20 Atom 0.810436 -0.918823 -0.773181 21 Atom -0.006341 0.000522 -0.001243 22 Atom 0.158686 -0.321235 -0.158940 23 Atom -0.012045 0.021091 -0.021296 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.686 -0.245 -0.229 0.8061 -0.5918 0.0082 1 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 -0.3124 -0.4136 0.8552 Bcc 0.0090 1.205 0.430 0.402 0.5027 0.6919 0.5183 Baa -0.0027 -1.425 -0.508 -0.475 -0.6145 0.7844 -0.0842 2 H(1) Bbb -0.0017 -0.885 -0.316 -0.295 -0.5436 -0.3437 0.7658 Bcc 0.0043 2.310 0.824 0.770 0.5718 0.5163 0.6376 Baa -0.0057 -3.042 -1.086 -1.015 0.7060 -0.5696 0.4208 3 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.6123 -0.1925 0.7668 Bcc 0.0081 4.328 1.544 1.444 0.3558 0.7991 0.4846 Baa -0.0030 -1.593 -0.568 -0.531 -0.5502 0.7974 -0.2480 4 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 -0.4543 -0.0366 0.8901 Bcc 0.0050 2.669 0.953 0.890 0.7007 0.6024 0.3824 Baa -0.0276 -3.705 -1.322 -1.236 -0.1948 0.8970 0.3968 5 C(13) Bbb -0.0123 -1.651 -0.589 -0.551 0.6794 -0.1684 0.7142 Bcc 0.0399 5.356 1.911 1.786 0.7075 0.4087 -0.5766 Baa -0.0166 -2.233 -0.797 -0.745 -0.2334 0.8114 0.5359 6 C(13) Bbb -0.0066 -0.884 -0.315 -0.295 0.9621 0.2728 0.0060 Bcc 0.0232 3.117 1.112 1.040 0.1413 -0.5170 0.8443 Baa -0.0068 -3.633 -1.296 -1.212 0.5055 0.7370 0.4486 7 H(1) Bbb -0.0041 -2.200 -0.785 -0.734 -0.6132 -0.0589 0.7877 Bcc 0.0109 5.833 2.081 1.946 -0.6070 0.6733 -0.4222 Baa -0.0057 -3.063 -1.093 -1.022 0.7106 0.5985 -0.3698 8 H(1) Bbb -0.0031 -1.649 -0.588 -0.550 -0.4817 0.7970 0.3644 Bcc 0.0088 4.712 1.681 1.572 0.5128 -0.0808 0.8547 Baa -0.3495 -46.897 -16.734 -15.643 0.0086 0.8964 0.4431 9 C(13) Bbb -0.3375 -45.292 -16.161 -15.108 0.9714 -0.1126 0.2090 Bcc 0.6870 92.189 32.895 30.751 -0.2373 -0.4286 0.8718 Baa -0.1125 -60.043 -21.425 -20.028 -0.1309 0.9106 0.3921 10 H(1) Bbb -0.1006 -53.688 -19.157 -17.909 0.8275 -0.1175 0.5491 Bcc 0.2132 113.732 40.582 37.937 -0.5460 -0.3963 0.7381 Baa -0.0260 -3.483 -1.243 -1.162 0.0405 0.0816 0.9958 11 C(13) Bbb -0.0254 -3.404 -1.214 -1.135 0.8014 -0.5979 0.0164 Bcc 0.0513 6.886 2.457 2.297 0.5967 0.7974 -0.0896 Baa -0.0090 -4.818 -1.719 -1.607 0.8522 -0.3050 0.4251 12 H(1) Bbb -0.0057 -3.051 -1.089 -1.018 -0.4954 -0.2091 0.8432 Bcc 0.0147 7.868 2.808 2.625 0.1683 0.9291 0.3292 Baa -0.0085 -4.521 -1.613 -1.508 -0.4454 0.8527 0.2729 13 H(1) Bbb -0.0065 -3.454 -1.233 -1.152 -0.1368 -0.3660 0.9205 Bcc 0.0149 7.975 2.846 2.660 0.8848 0.3726 0.2797 Baa -0.0075 -3.991 -1.424 -1.331 0.8150 -0.5788 -0.0271 14 H(1) Bbb -0.0015 -0.808 -0.288 -0.270 0.2654 0.3314 0.9054 Bcc 0.0090 4.799 1.712 1.601 0.5151 0.7451 -0.4237 Baa -0.0025 -0.342 -0.122 -0.114 0.0317 0.8749 0.4833 15 C(13) Bbb -0.0015 -0.195 -0.069 -0.065 -0.5660 -0.3828 0.7302 Bcc 0.0040 0.537 0.191 0.179 0.8238 -0.2966 0.4830 Baa -0.0026 -1.366 -0.487 -0.456 0.2756 0.7782 0.5643 16 H(1) Bbb -0.0016 -0.860 -0.307 -0.287 -0.4857 -0.3939 0.7804 Bcc 0.0042 2.226 0.794 0.742 0.8296 -0.4892 0.2694 Baa -0.0020 -1.071 -0.382 -0.357 -0.0721 0.9090 0.4104 17 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 -0.5412 -0.3813 0.7495 Bcc 0.0034 1.802 0.643 0.601 0.8378 -0.1681 0.5194 Baa -0.0021 -1.131 -0.404 -0.377 0.0216 0.9854 0.1687 18 H(1) Bbb -0.0016 -0.862 -0.308 -0.288 -0.3173 -0.1533 0.9358 Bcc 0.0037 1.993 0.711 0.665 0.9481 -0.0737 0.3094 Baa -0.2120 15.337 5.472 5.116 -0.6725 0.7150 -0.1912 19 O(17) Bbb -0.1298 9.395 3.352 3.134 0.1367 0.3739 0.9173 Bcc 0.3418 -24.732 -8.825 -8.250 0.7274 0.5907 -0.3492 Baa -0.8547 61.846 22.068 20.630 0.3488 0.4817 0.8039 20 O(17) Bbb -0.8267 59.822 21.346 19.955 -0.7000 0.7043 -0.1183 Bcc 1.6814 -121.668 -43.414 -40.584 0.6232 0.5215 -0.5828 Baa -0.0048 -2.559 -0.913 -0.854 0.6938 0.6332 0.3432 21 H(1) Bbb -0.0035 -1.893 -0.676 -0.632 -0.3290 -0.1453 0.9331 Bcc 0.0083 4.452 1.589 1.485 -0.6406 0.7603 -0.1075 Baa -0.2555 18.486 6.596 6.166 -0.1554 0.9427 0.2954 22 O(17) Bbb -0.2313 16.736 5.972 5.583 0.7199 -0.0967 0.6873 Bcc 0.4868 -35.222 -12.568 -11.749 0.6764 0.3194 -0.6636 Baa -0.0360 2.605 0.930 0.869 0.9482 0.1296 -0.2900 23 O(17) Bbb -0.0093 0.672 0.240 0.224 0.0443 0.8502 0.5246 Bcc 0.0453 -3.278 -1.170 -1.093 0.3145 -0.5103 0.8004 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205896 0.001212380 -0.000096165 2 1 0.000526760 0.000905390 0.003698046 3 1 -0.002417141 0.002306710 -0.000496256 4 1 0.002772015 0.002278581 -0.001582628 5 6 0.001586120 0.001289833 0.006500879 6 6 -0.000419527 -0.000543559 0.001302324 7 1 0.000517559 -0.003674108 0.000109710 8 1 0.000256076 0.000310844 0.004026604 9 6 0.002191207 -0.002705435 -0.008519180 10 1 -0.008146929 -0.004824161 0.007092986 11 6 -0.000560485 -0.000259941 0.000294811 12 1 0.001290292 -0.003076259 -0.002245674 13 1 -0.003418580 0.000718277 -0.001656298 14 1 -0.001749854 -0.002598310 0.003314448 15 6 0.001112459 -0.000543685 -0.000261011 16 1 0.000711004 -0.003606132 -0.001142983 17 1 0.000949165 -0.000383845 0.003673185 18 1 0.003341028 0.001485506 -0.001303772 19 8 0.011627566 -0.007949955 -0.004432496 20 8 -0.004661207 0.011851562 -0.012857075 21 1 0.003023744 0.010994098 -0.003948030 22 8 0.009694346 0.001486057 0.012468024 23 8 -0.018019721 -0.004673846 -0.003939448 ------------------------------------------------------------------- Cartesian Forces: Max 0.018019721 RMS 0.005035766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018037801 RMS 0.003847756 Search for a saddle point. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17903 0.00139 0.00255 0.00261 0.00341 Eigenvalues --- 0.00439 0.01124 0.01654 0.02810 0.03501 Eigenvalues --- 0.03737 0.04145 0.04321 0.04431 0.04464 Eigenvalues --- 0.04541 0.04749 0.05607 0.05646 0.07304 Eigenvalues --- 0.07443 0.07727 0.10582 0.11562 0.12026 Eigenvalues --- 0.12081 0.12387 0.13137 0.13930 0.14203 Eigenvalues --- 0.14548 0.14854 0.15306 0.16499 0.17423 Eigenvalues --- 0.18750 0.19003 0.21851 0.22716 0.23322 Eigenvalues --- 0.25590 0.26072 0.27520 0.27708 0.29094 Eigenvalues --- 0.31027 0.31451 0.32088 0.32398 0.32977 Eigenvalues --- 0.33094 0.33155 0.33283 0.33406 0.33598 Eigenvalues --- 0.33761 0.34227 0.34562 0.41968 0.48114 Eigenvalues --- 0.61165 0.72100 1.38343 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94218 0.16140 0.10089 -0.08615 0.07392 D44 A34 D33 A18 A19 1 -0.06564 0.06121 0.05680 -0.04971 0.04881 RFO step: Lambda0=4.848941305D-04 Lambda=-4.74031443D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04072227 RMS(Int)= 0.00153246 Iteration 2 RMS(Cart)= 0.00159973 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07147 -0.00380 0.00000 -0.01169 -0.01169 2.05978 R2 2.06178 -0.00325 0.00000 -0.01008 -0.01008 2.05170 R3 2.06972 -0.00389 0.00000 -0.01103 -0.01103 2.05870 R4 2.89404 -0.00687 0.00000 -0.01801 -0.01801 2.87602 R5 2.95238 -0.00803 0.00000 -0.02179 -0.02179 2.93059 R6 2.89167 -0.00687 0.00000 -0.02076 -0.02076 2.87091 R7 2.73809 -0.01029 0.00000 -0.03159 -0.03159 2.70649 R8 2.06939 -0.00368 0.00000 -0.01094 -0.01094 2.05845 R9 2.07713 -0.00399 0.00000 -0.01199 -0.01199 2.06514 R10 2.87661 -0.00847 0.00000 -0.02487 -0.02487 2.85174 R11 2.85914 -0.00676 0.00000 -0.01502 -0.01502 2.84412 R12 2.64679 -0.01044 0.00000 -0.01544 -0.01544 2.63134 R13 2.25247 -0.01183 0.00000 0.04013 0.04013 2.29260 R14 2.06841 -0.00395 0.00000 -0.01122 -0.01122 2.05719 R15 2.06384 -0.00383 0.00000 -0.01100 -0.01100 2.05284 R16 2.08066 -0.00447 0.00000 -0.01362 -0.01362 2.06705 R17 2.06967 -0.00379 0.00000 -0.01086 -0.01086 2.05881 R18 2.07057 -0.00377 0.00000 -0.01142 -0.01142 2.05915 R19 2.06886 -0.00383 0.00000 -0.01086 -0.01086 2.05800 R20 2.68699 -0.01570 0.00000 -0.07049 -0.07049 2.61651 R21 1.84466 -0.01204 0.00000 -0.02422 -0.02422 1.82044 R22 2.75585 -0.01804 0.00000 -0.07321 -0.07321 2.68264 A1 1.88980 0.00077 0.00000 0.00133 0.00131 1.89112 A2 1.89507 0.00056 0.00000 0.00266 0.00266 1.89773 A3 1.91738 -0.00054 0.00000 -0.00429 -0.00430 1.91308 A4 1.89285 0.00079 0.00000 0.00394 0.00394 1.89679 A5 1.95392 -0.00111 0.00000 -0.00286 -0.00287 1.95105 A6 1.91369 -0.00040 0.00000 -0.00049 -0.00049 1.91320 A7 1.97377 -0.00084 0.00000 -0.00671 -0.00672 1.96705 A8 1.94119 0.00060 0.00000 -0.00154 -0.00158 1.93962 A9 1.94566 -0.00009 0.00000 0.00289 0.00288 1.94854 A10 1.92473 -0.00018 0.00000 -0.00100 -0.00102 1.92371 A11 1.86392 0.00071 0.00000 -0.00183 -0.00183 1.86209 A12 1.80591 -0.00013 0.00000 0.00963 0.00963 1.81554 A13 1.88555 0.00041 0.00000 0.00041 0.00043 1.88599 A14 1.90302 0.00112 0.00000 0.00071 0.00067 1.90370 A15 1.99418 -0.00284 0.00000 -0.01218 -0.01220 1.98198 A16 1.87806 -0.00004 0.00000 0.00480 0.00479 1.88284 A17 1.88212 0.00128 0.00000 0.00812 0.00811 1.89023 A18 1.91722 0.00021 0.00000 -0.00079 -0.00083 1.91639 A19 2.06483 -0.00027 0.00000 -0.00896 -0.00896 2.05588 A20 1.87690 0.00017 0.00000 0.00751 0.00751 1.88441 A21 2.01930 0.00062 0.00000 0.00055 0.00056 2.01986 A22 1.91644 -0.00084 0.00000 -0.00599 -0.00600 1.91044 A23 1.94046 -0.00028 0.00000 -0.00045 -0.00045 1.94001 A24 1.92334 -0.00104 0.00000 -0.00303 -0.00303 1.92030 A25 1.89898 0.00057 0.00000 0.00125 0.00124 1.90023 A26 1.89236 0.00083 0.00000 0.00326 0.00325 1.89560 A27 1.89134 0.00082 0.00000 0.00525 0.00525 1.89659 A28 1.93462 -0.00066 0.00000 -0.00322 -0.00323 1.93140 A29 1.92169 -0.00058 0.00000 -0.00344 -0.00345 1.91824 A30 1.92738 -0.00062 0.00000 -0.00118 -0.00118 1.92620 A31 1.89411 0.00062 0.00000 0.00230 0.00229 1.89640 A32 1.89313 0.00070 0.00000 0.00326 0.00326 1.89640 A33 1.89191 0.00060 0.00000 0.00256 0.00255 1.89447 A34 1.91619 -0.00097 0.00000 0.00463 0.00463 1.92083 A35 1.74250 0.00013 0.00000 0.00638 0.00638 1.74888 A36 1.91633 -0.00339 0.00000 0.00080 0.00080 1.91713 A37 1.74548 -0.00108 0.00000 0.02037 0.02037 1.76585 D1 -1.12484 0.00029 0.00000 0.00064 0.00063 -1.12422 D2 1.05212 -0.00012 0.00000 -0.00707 -0.00707 1.04506 D3 3.05784 0.00003 0.00000 0.00565 0.00565 3.06349 D4 0.97542 0.00017 0.00000 -0.00248 -0.00248 0.97294 D5 -3.13080 -0.00024 0.00000 -0.01018 -0.01017 -3.14097 D6 -1.12508 -0.00009 0.00000 0.00254 0.00255 -1.12254 D7 3.07702 0.00017 0.00000 0.00030 0.00029 3.07731 D8 -1.02920 -0.00024 0.00000 -0.00741 -0.00740 -1.03660 D9 0.97652 -0.00008 0.00000 0.00531 0.00531 0.98183 D10 2.88094 0.00051 0.00000 0.00268 0.00267 2.88361 D11 0.84471 -0.00027 0.00000 -0.00362 -0.00361 0.84110 D12 -1.30778 0.00062 0.00000 0.00551 0.00551 -1.30227 D13 0.69506 0.00050 0.00000 0.01056 0.01055 0.70561 D14 -1.34116 -0.00029 0.00000 0.00426 0.00427 -1.33689 D15 2.78953 0.00060 0.00000 0.01339 0.01339 2.80292 D16 -1.25574 0.00036 0.00000 0.00076 0.00076 -1.25498 D17 2.99122 -0.00042 0.00000 -0.00554 -0.00553 2.98569 D18 0.83872 0.00047 0.00000 0.00359 0.00359 0.84232 D19 3.03271 0.00032 0.00000 0.00535 0.00535 3.03806 D20 -1.15447 0.00029 0.00000 0.00390 0.00391 -1.15056 D21 0.93419 0.00028 0.00000 0.00413 0.00414 0.93833 D22 -1.04618 -0.00047 0.00000 -0.00532 -0.00532 -1.05151 D23 1.04982 -0.00050 0.00000 -0.00676 -0.00676 1.04306 D24 3.13848 -0.00051 0.00000 -0.00653 -0.00653 3.13195 D25 0.94188 0.00020 0.00000 -0.00293 -0.00294 0.93894 D26 3.03788 0.00017 0.00000 -0.00438 -0.00438 3.03351 D27 -1.15664 0.00016 0.00000 -0.00415 -0.00415 -1.16079 D28 0.99714 -0.00051 0.00000 -0.01410 -0.01411 0.98303 D29 -1.16677 0.00011 0.00000 -0.00632 -0.00632 -1.17309 D30 3.08492 0.00008 0.00000 -0.00881 -0.00880 3.07612 D31 -2.37891 0.00049 0.00000 -0.00353 -0.00351 -2.38242 D32 1.57650 -0.00034 0.00000 -0.00368 -0.00365 1.57285 D33 -0.28251 0.00012 0.00000 -0.00498 -0.00500 -0.28752 D34 -2.61029 -0.00071 0.00000 -0.00514 -0.00515 -2.61544 D35 1.75947 0.00091 0.00000 0.00494 0.00493 1.76440 D36 -0.56831 0.00008 0.00000 0.00478 0.00478 -0.56352 D37 0.99648 -0.00038 0.00000 0.00076 0.00076 0.99724 D38 3.09890 -0.00040 0.00000 -0.00193 -0.00193 3.09698 D39 -1.08688 -0.00023 0.00000 0.00236 0.00236 -1.08452 D40 -3.02269 0.00027 0.00000 0.00348 0.00348 -3.01921 D41 -0.92027 0.00025 0.00000 0.00079 0.00080 -0.91947 D42 1.17714 0.00041 0.00000 0.00508 0.00508 1.18221 D43 -3.00807 0.00034 0.00000 0.02636 0.02636 -2.98171 D44 0.92336 -0.00001 0.00000 0.03134 0.03134 0.95469 D45 0.93588 0.00055 0.00000 0.00173 0.00173 0.93761 D46 1.91451 -0.00117 0.00000 -0.14174 -0.14174 1.77277 Item Value Threshold Converged? Maximum Force 0.018038 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.210652 0.001800 NO RMS Displacement 0.040241 0.001200 NO Predicted change in Energy=-2.219283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464847 -1.479500 -0.586196 2 1 0 -1.621310 -1.556392 -1.662154 3 1 0 -0.527132 -1.968853 -0.341269 4 1 0 -2.274177 -2.001340 -0.076791 5 6 0 -1.462063 -0.014509 -0.173821 6 6 0 -0.279328 0.778103 -0.788555 7 1 0 -0.488276 1.840814 -0.672222 8 1 0 -0.222624 0.562472 -1.858394 9 6 0 1.048927 0.482115 -0.136302 10 1 0 0.614127 -0.007029 1.007214 11 6 0 1.956375 1.643977 0.166646 12 1 0 1.434218 2.355381 0.804099 13 1 0 2.859042 1.314654 0.673423 14 1 0 2.240227 2.149357 -0.760981 15 6 0 -2.780461 0.655098 -0.522368 16 1 0 -2.810403 1.671663 -0.131662 17 1 0 -2.902225 0.693861 -1.604503 18 1 0 -3.613358 0.094864 -0.099939 19 8 0 -1.362379 0.134070 1.247174 20 8 0 -0.231450 -0.514021 1.714168 21 1 0 2.437373 -1.817903 0.321429 22 8 0 1.635098 -0.580860 -0.818501 23 8 0 2.782571 -1.031205 -0.114416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089990 0.000000 3 H 1.085710 1.764112 0.000000 4 H 1.089415 1.771324 1.767249 0.000000 5 C 1.521926 2.148930 2.172924 2.148591 0.000000 6 C 2.557963 2.830893 2.794144 3.494472 1.550804 7 H 3.462019 3.715473 3.824213 4.278566 2.153808 8 H 2.707629 2.546452 2.966816 3.735787 2.169539 9 C 3.220156 3.689703 2.921168 4.148989 2.559905 10 H 3.004873 3.810936 2.640007 3.673506 2.388611 11 C 4.693362 5.136799 4.413426 5.589737 3.814735 12 H 5.004380 5.542619 4.884441 5.788711 3.867964 13 H 5.299996 5.811315 4.824644 6.156993 4.599613 14 H 5.189097 5.427353 4.979366 6.170595 4.328282 15 C 2.508271 2.744710 3.463439 2.740716 1.519222 16 H 3.456436 3.765194 4.302398 3.712345 2.159393 17 H 2.797588 2.589923 3.785086 3.161085 2.150049 18 H 2.707613 3.022485 3.720479 2.487572 2.155341 19 O 2.444454 3.374744 2.764612 2.672870 1.432215 20 O 2.783001 3.797078 2.535505 3.097157 2.308337 21 H 4.020649 4.525030 3.041421 4.731905 4.324707 22 O 3.235921 3.502515 2.613334 4.224965 3.213841 23 O 4.296988 4.697391 3.447431 5.149104 4.365102 6 7 8 9 10 6 C 0.000000 7 H 1.089287 0.000000 8 H 1.092825 1.764010 0.000000 9 C 1.509074 2.120440 2.142172 0.000000 10 H 2.153945 2.729527 3.039110 1.317551 0.000000 11 C 2.580797 2.592057 3.165198 1.505045 2.287794 12 H 2.821453 2.477960 3.612274 2.131180 2.508941 13 H 3.503518 3.645839 4.058638 2.150649 2.626386 14 H 2.868668 2.747326 3.128603 2.142222 3.228113 15 C 2.518264 2.585052 2.887226 3.852686 3.781701 16 H 2.763385 2.390208 3.302803 4.038499 3.980258 17 H 2.748173 2.830513 2.694807 4.220433 4.435882 18 H 3.472285 3.625188 3.848103 4.678482 4.371247 19 O 2.394154 2.713138 3.335734 2.801703 1.996013 20 O 2.817002 3.362449 3.731235 2.460873 1.213189 21 H 3.918134 4.788838 4.182511 2.725322 2.659660 22 O 2.347915 3.224069 2.416551 1.392447 2.169078 23 O 3.619846 4.388402 3.822625 2.301334 2.647477 11 12 13 14 15 11 C 0.000000 12 H 1.088619 0.000000 13 H 1.086317 1.769270 0.000000 14 H 1.093834 1.772449 1.771208 0.000000 15 C 4.887764 4.734342 5.802493 5.243764 0.000000 16 H 4.776183 4.399992 5.737441 5.112054 1.089474 17 H 5.257916 5.231324 6.226277 5.410620 1.089654 18 H 5.787291 5.604038 6.631586 6.238780 1.089048 19 O 3.802826 3.598818 4.420788 4.590516 2.326737 20 O 3.440692 3.440370 3.738763 4.396491 3.586975 21 H 3.498561 4.319212 3.180348 4.116993 5.835539 22 O 2.454310 3.360759 2.704967 2.797066 4.594829 23 O 2.813929 3.759081 2.475801 3.290617 5.827295 16 17 18 19 20 16 H 0.000000 17 H 1.770251 0.000000 18 H 1.769757 1.768677 0.000000 19 O 2.522332 3.288853 2.623577 0.000000 20 O 3.851662 4.427821 3.885747 1.384596 0.000000 21 H 6.318347 6.207211 6.359840 4.370963 3.280617 22 O 5.030715 4.778077 5.340340 3.709853 3.146885 23 O 6.211856 6.124795 6.494317 4.515795 3.563078 21 22 23 21 H 0.000000 22 O 1.863695 0.000000 23 O 0.963336 1.419591 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459609 -1.482114 -0.575490 2 1 0 -1.614566 -1.564650 -1.651248 3 1 0 -0.521428 -1.968726 -0.326914 4 1 0 -2.268757 -2.002692 -0.064508 5 6 0 -1.459698 -0.015071 -0.170464 6 6 0 -0.277443 0.776347 -0.787656 7 1 0 -0.488239 1.839291 -0.676921 8 1 0 -0.219019 0.555446 -1.856326 9 6 0 1.050444 0.485767 -0.132229 10 1 0 0.614957 0.001665 1.013169 11 6 0 1.955642 1.650589 0.166046 12 1 0 1.431528 2.364341 0.799256 13 1 0 2.858183 1.325260 0.675622 14 1 0 2.239878 2.151767 -0.763741 15 6 0 -2.778717 0.650662 -0.524050 16 1 0 -2.810787 1.669124 -0.138487 17 1 0 -2.899151 0.683803 -1.606521 18 1 0 -3.611259 0.091217 -0.099881 19 8 0 -1.362079 0.140791 1.249893 20 8 0 -0.230717 -0.503134 1.721577 21 1 0 2.441977 -1.809695 0.338806 22 8 0 1.639191 -0.579673 -0.808338 23 8 0 2.786476 -1.024639 -0.100538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0743642 0.8835240 0.8494320 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.4886839628 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.4730793608 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.80D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001802 -0.000455 0.000449 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148127299 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044596 -0.000122624 0.000038317 2 1 0.000002138 0.000017415 0.000004702 3 1 -0.000002805 -0.000014372 -0.000070536 4 1 -0.000024279 -0.000005169 -0.000000016 5 6 -0.000263817 -0.000028437 -0.000378330 6 6 -0.000135662 0.000098088 -0.000107094 7 1 -0.000004159 0.000013185 0.000036323 8 1 -0.000026098 -0.000018205 0.000003002 9 6 0.000173197 0.000221089 -0.000150343 10 1 0.000174672 -0.000005259 0.000063883 11 6 0.000098727 0.000158833 -0.000277353 12 1 -0.000002996 -0.000004976 0.000028283 13 1 0.000014446 -0.000021774 0.000020940 14 1 0.000030919 0.000063832 -0.000000215 15 6 -0.000111212 0.000006429 -0.000108632 16 1 0.000001892 0.000011790 0.000005005 17 1 0.000016971 0.000016791 -0.000002305 18 1 -0.000018215 -0.000011924 -0.000015645 19 8 -0.000772274 0.000701718 -0.000042058 20 8 0.000433335 -0.001054856 0.001166378 21 1 -0.000125692 -0.000277780 0.000543090 22 8 -0.001179398 0.000968103 -0.001309710 23 8 0.001675713 -0.000711896 0.000552313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675713 RMS 0.000423301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111314 RMS 0.000475599 Search for a saddle point. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.17768 -0.00017 0.00139 0.00257 0.00282 Eigenvalues --- 0.00370 0.01112 0.01649 0.02807 0.03503 Eigenvalues --- 0.03728 0.04145 0.04321 0.04431 0.04464 Eigenvalues --- 0.04541 0.04745 0.05605 0.05646 0.07307 Eigenvalues --- 0.07445 0.07726 0.10583 0.11561 0.12025 Eigenvalues --- 0.12081 0.12386 0.13135 0.13932 0.14203 Eigenvalues --- 0.14549 0.14855 0.15306 0.16631 0.17564 Eigenvalues --- 0.18758 0.19011 0.21863 0.22717 0.23420 Eigenvalues --- 0.25639 0.26183 0.27602 0.27800 0.29285 Eigenvalues --- 0.31015 0.31567 0.32089 0.32391 0.32977 Eigenvalues --- 0.33094 0.33155 0.33285 0.33412 0.33594 Eigenvalues --- 0.33770 0.34271 0.34560 0.42247 0.48183 Eigenvalues --- 0.61180 0.72161 1.39033 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94347 0.15608 0.09871 -0.08654 0.07344 D44 A34 D33 A18 A19 1 -0.06572 0.06034 0.05712 -0.04901 0.04868 RFO step: Lambda0=3.740627795D-06 Lambda=-7.82404300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10253451 RMS(Int)= 0.07112575 Iteration 2 RMS(Cart)= 0.03393026 RMS(Int)= 0.05137162 Iteration 3 RMS(Cart)= 0.03287714 RMS(Int)= 0.03193942 Iteration 4 RMS(Cart)= 0.03304029 RMS(Int)= 0.01272024 Iteration 5 RMS(Cart)= 0.02115269 RMS(Int)= 0.00139658 Iteration 6 RMS(Cart)= 0.00133944 RMS(Int)= 0.00001504 Iteration 7 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001491 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 -0.00001 0.00000 -0.00074 -0.00074 2.05905 R2 2.05170 -0.00001 0.00000 -0.00206 -0.00206 2.04964 R3 2.05870 0.00002 0.00000 -0.00048 -0.00048 2.05821 R4 2.87602 0.00013 0.00000 0.00006 0.00006 2.87609 R5 2.93059 0.00091 0.00000 0.00414 0.00414 2.93473 R6 2.87091 0.00013 0.00000 0.00070 0.00070 2.87161 R7 2.70649 0.00113 0.00000 0.00602 0.00602 2.71251 R8 2.05845 0.00002 0.00000 -0.00040 -0.00040 2.05806 R9 2.06514 0.00000 0.00000 0.00075 0.00075 2.06589 R10 2.85174 0.00027 0.00000 -0.00332 -0.00332 2.84842 R11 2.84412 0.00019 0.00000 -0.00004 -0.00004 2.84409 R12 2.63134 0.00027 0.00000 0.00537 0.00537 2.63671 R13 2.29260 0.00008 0.00000 0.00148 0.00148 2.29407 R14 2.05719 0.00002 0.00000 0.00012 0.00012 2.05732 R15 2.05284 0.00003 0.00000 0.00034 0.00034 2.05319 R16 2.06705 0.00004 0.00000 -0.00068 -0.00068 2.06637 R17 2.05881 0.00001 0.00000 -0.00048 -0.00048 2.05832 R18 2.05915 0.00000 0.00000 -0.00081 -0.00081 2.05834 R19 2.05800 0.00001 0.00000 -0.00058 -0.00058 2.05742 R20 2.61651 0.00141 0.00000 0.01263 0.01263 2.62914 R21 1.82044 0.00052 0.00000 0.01055 0.01055 1.83100 R22 2.68264 0.00211 0.00000 0.01598 0.01598 2.69862 A1 1.89112 -0.00003 0.00000 -0.00705 -0.00704 1.88408 A2 1.89773 0.00001 0.00000 -0.00039 -0.00041 1.89733 A3 1.91308 -0.00005 0.00000 -0.00452 -0.00452 1.90856 A4 1.89679 0.00000 0.00000 0.00460 0.00458 1.90137 A5 1.95105 0.00007 0.00000 0.00879 0.00878 1.95983 A6 1.91320 0.00000 0.00000 -0.00160 -0.00162 1.91158 A7 1.96705 0.00000 0.00000 0.00376 0.00374 1.97079 A8 1.93962 0.00029 0.00000 -0.00400 -0.00399 1.93562 A9 1.94854 -0.00029 0.00000 0.00331 0.00331 1.95185 A10 1.92371 -0.00057 0.00000 -0.00429 -0.00428 1.91942 A11 1.86209 0.00082 0.00000 -0.00137 -0.00138 1.86071 A12 1.81554 -0.00026 0.00000 0.00253 0.00253 1.81807 A13 1.88599 -0.00047 0.00000 0.00084 0.00083 1.88682 A14 1.90370 -0.00062 0.00000 -0.00693 -0.00693 1.89677 A15 1.98198 0.00191 0.00000 0.00448 0.00448 1.98646 A16 1.88284 0.00026 0.00000 0.00424 0.00424 1.88708 A17 1.89023 -0.00050 0.00000 0.00045 0.00044 1.89067 A18 1.91639 -0.00063 0.00000 -0.00285 -0.00285 1.91354 A19 2.05588 -0.00009 0.00000 0.00704 0.00702 2.06290 A20 1.88441 0.00009 0.00000 0.00938 0.00937 1.89378 A21 2.01986 -0.00007 0.00000 -0.00594 -0.00601 2.01385 A22 1.91044 -0.00002 0.00000 0.01135 0.01137 1.92180 A23 1.94001 -0.00004 0.00000 -0.00876 -0.00878 1.93123 A24 1.92030 0.00010 0.00000 -0.00485 -0.00487 1.91543 A25 1.90023 0.00000 0.00000 0.00289 0.00291 1.90314 A26 1.89560 -0.00002 0.00000 -0.00146 -0.00145 1.89415 A27 1.89659 -0.00001 0.00000 0.00095 0.00090 1.89749 A28 1.93140 0.00000 0.00000 0.00014 0.00013 1.93153 A29 1.91824 -0.00002 0.00000 -0.00395 -0.00395 1.91428 A30 1.92620 0.00002 0.00000 0.00216 0.00216 1.92836 A31 1.89640 0.00000 0.00000 -0.00031 -0.00032 1.89608 A32 1.89640 0.00000 0.00000 0.00162 0.00162 1.89802 A33 1.89447 0.00000 0.00000 0.00038 0.00038 1.89485 A34 1.92083 0.00210 0.00000 0.00251 0.00251 1.92333 A35 1.74888 0.00035 0.00000 -0.01342 -0.01342 1.73546 A36 1.91713 0.00027 0.00000 0.00967 0.00967 1.92680 A37 1.76585 0.00029 0.00000 0.02972 0.02972 1.79556 D1 -1.12422 0.00045 0.00000 -0.01769 -0.01768 -1.14190 D2 1.04506 -0.00008 0.00000 -0.02360 -0.02359 1.02146 D3 3.06349 -0.00040 0.00000 -0.02091 -0.02091 3.04258 D4 0.97294 0.00043 0.00000 -0.02391 -0.02391 0.94903 D5 -3.14097 -0.00010 0.00000 -0.02982 -0.02983 3.11238 D6 -1.12254 -0.00042 0.00000 -0.02713 -0.02715 -1.14968 D7 3.07731 0.00047 0.00000 -0.01349 -0.01348 3.06383 D8 -1.03660 -0.00006 0.00000 -0.01940 -0.01939 -1.05600 D9 0.98183 -0.00038 0.00000 -0.01671 -0.01671 0.96512 D10 2.88361 -0.00021 0.00000 0.01347 0.01346 2.89707 D11 0.84110 0.00008 0.00000 0.01172 0.01172 0.85282 D12 -1.30227 0.00003 0.00000 0.01744 0.01745 -1.28483 D13 0.70561 -0.00016 0.00000 0.01922 0.01922 0.72483 D14 -1.33689 0.00014 0.00000 0.01747 0.01747 -1.31942 D15 2.80292 0.00009 0.00000 0.02319 0.02320 2.82612 D16 -1.25498 -0.00001 0.00000 0.01902 0.01902 -1.23597 D17 2.98569 0.00028 0.00000 0.01727 0.01727 3.00296 D18 0.84232 0.00023 0.00000 0.02300 0.02300 0.86531 D19 3.03806 -0.00005 0.00000 -0.01879 -0.01880 3.01926 D20 -1.15056 -0.00006 0.00000 -0.02164 -0.02165 -1.17221 D21 0.93833 -0.00006 0.00000 -0.02233 -0.02233 0.91599 D22 -1.05151 -0.00026 0.00000 -0.02001 -0.02001 -1.07151 D23 1.04306 -0.00027 0.00000 -0.02286 -0.02285 1.02021 D24 3.13195 -0.00027 0.00000 -0.02355 -0.02354 3.10841 D25 0.93894 0.00030 0.00000 -0.02217 -0.02217 0.91677 D26 3.03351 0.00029 0.00000 -0.02502 -0.02502 3.00849 D27 -1.16079 0.00029 0.00000 -0.02570 -0.02571 -1.18650 D28 0.98303 -0.00055 0.00000 0.00731 0.00730 0.99033 D29 -1.17309 -0.00092 0.00000 0.00151 0.00151 -1.17158 D30 3.07612 -0.00051 0.00000 0.00577 0.00578 3.08190 D31 -2.38242 -0.00016 0.00000 -0.07565 -0.07562 -2.45803 D32 1.57285 -0.00007 0.00000 -0.08322 -0.08326 1.48959 D33 -0.28752 0.00011 0.00000 -0.07144 -0.07140 -0.35892 D34 -2.61544 0.00020 0.00000 -0.07901 -0.07904 -2.69448 D35 1.76440 -0.00022 0.00000 -0.06768 -0.06765 1.69675 D36 -0.56352 -0.00014 0.00000 -0.07525 -0.07529 -0.63881 D37 0.99724 0.00004 0.00000 0.05472 0.05474 1.05199 D38 3.09698 0.00000 0.00000 0.06019 0.06018 -3.12602 D39 -1.08452 0.00002 0.00000 0.05247 0.05251 -1.03201 D40 -3.01921 0.00002 0.00000 0.07036 0.07035 -2.94886 D41 -0.91947 -0.00003 0.00000 0.07583 0.07579 -0.84369 D42 1.18221 0.00000 0.00000 0.06811 0.06811 1.25033 D43 -2.98171 0.00014 0.00000 0.20494 0.20492 -2.77678 D44 0.95469 0.00023 0.00000 0.19095 0.19097 1.14566 D45 0.93761 0.00014 0.00000 0.02071 0.02071 0.95832 D46 1.77277 -0.00055 0.00000 -0.92129 -0.92129 0.85148 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.896992 0.001800 NO RMS Displacement 0.161867 0.001200 NO Predicted change in Energy=-7.778226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432779 -1.482148 -0.663841 2 1 0 -1.620753 -1.504702 -1.736868 3 1 0 -0.480696 -1.968467 -0.480982 4 1 0 -2.218727 -2.042783 -0.159619 5 6 0 -1.446419 -0.039326 -0.179646 6 6 0 -0.284391 0.806842 -0.767420 7 1 0 -0.503414 1.857471 -0.582226 8 1 0 -0.250910 0.652009 -1.849105 9 6 0 1.062217 0.490674 -0.168507 10 1 0 0.640110 -0.017116 0.999684 11 6 0 2.007560 1.631107 0.097656 12 1 0 1.558906 2.333572 0.798003 13 1 0 2.942461 1.264933 0.512818 14 1 0 2.221106 2.159442 -0.835588 15 6 0 -2.778682 0.623423 -0.487867 16 1 0 -2.830821 1.611694 -0.032898 17 1 0 -2.894810 0.729820 -1.565645 18 1 0 -3.601427 0.019681 -0.108474 19 8 0 -1.333999 0.045455 1.248832 20 8 0 -0.179420 -0.600715 1.679029 21 1 0 2.171032 -1.343235 0.790761 22 8 0 1.610041 -0.592073 -0.857253 23 8 0 2.611736 -1.230743 -0.064770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 H 1.084622 1.758424 0.000000 4 H 1.089158 1.770542 1.769052 0.000000 5 C 1.521961 2.145380 2.178303 2.147254 0.000000 6 C 2.563006 2.840586 2.796949 3.497348 1.552993 7 H 3.467482 3.726372 3.827345 4.281691 2.156193 8 H 2.712248 2.557433 2.965039 3.740129 2.166628 9 C 3.219066 3.693184 2.919862 4.145248 2.564035 10 H 3.034881 3.848783 2.693761 3.690563 2.396855 11 C 4.701932 5.134533 4.413975 5.605815 3.846715 12 H 5.064276 5.591793 4.929840 5.860037 3.952015 13 H 5.298463 5.792658 4.812538 6.166929 4.630644 14 H 5.161546 5.384992 4.946223 6.150427 4.326151 15 C 2.505165 2.725751 3.463911 2.744076 1.519593 16 H 3.453182 3.752293 4.305975 3.707549 2.159623 17 H 2.800641 2.577911 3.779576 3.181404 2.147188 18 H 2.695729 2.983032 3.718932 2.483593 2.156991 19 O 2.449825 3.376331 2.788595 2.669684 1.435400 20 O 2.799441 3.816147 2.574327 3.101445 2.318429 21 H 3.888781 4.559891 3.006644 4.545610 3.965831 22 O 3.176224 3.470540 2.531250 4.153398 3.179092 23 O 4.096363 4.559049 3.206338 4.899160 4.230991 6 7 8 9 10 6 C 0.000000 7 H 1.089077 0.000000 8 H 1.093223 1.766884 0.000000 9 C 1.507319 2.119079 2.138864 0.000000 10 H 2.157838 2.706319 3.058961 1.341900 0.000000 11 C 2.584726 2.611220 3.138343 1.505026 2.323836 12 H 2.859929 2.526830 3.620811 2.139419 2.531915 13 H 3.501632 3.663915 4.018952 2.144528 2.679834 14 H 2.848103 2.752887 3.067644 2.138413 3.256559 15 C 2.516601 2.590101 2.871135 3.856439 3.783020 16 H 2.769768 2.403953 3.297809 4.053495 3.970719 17 H 2.730822 2.820902 2.660190 4.203243 4.431082 18 H 3.472256 3.633125 3.828263 4.687752 4.384063 19 O 2.397219 2.706667 3.337394 2.819383 1.990752 20 O 2.824419 3.355729 3.744617 2.479149 1.213971 21 H 3.616609 4.391158 4.100694 2.347954 2.036164 22 O 2.356673 3.246937 2.448398 1.395286 2.172454 23 O 3.610127 4.416898 3.863075 2.318415 2.548188 11 12 13 14 15 11 C 0.000000 12 H 1.088685 0.000000 13 H 1.086500 1.771311 0.000000 14 H 1.093474 1.771285 1.771637 0.000000 15 C 4.926092 4.836605 5.843320 5.241961 0.000000 16 H 4.840181 4.525617 5.809374 5.144542 1.089218 17 H 5.254724 5.290978 6.219332 5.361847 1.089225 18 H 5.839514 5.727550 6.690226 6.245732 1.088739 19 O 3.873695 3.715861 4.507433 4.631687 2.331797 20 O 3.502092 3.522502 3.819270 4.438951 3.598627 21 H 3.058403 3.727420 2.734026 3.862158 5.477436 22 O 2.452019 3.361828 2.664753 2.818636 4.568892 23 O 2.929436 3.815386 2.582903 3.498587 5.716078 16 17 18 19 20 16 H 0.000000 17 H 1.769495 0.000000 18 H 1.770326 1.768319 0.000000 19 O 2.517223 3.290253 2.642759 0.000000 20 O 3.854267 4.435265 3.910267 1.391279 0.000000 21 H 5.867584 5.959275 5.998953 3.797832 2.620110 22 O 5.025675 4.747937 5.300407 3.675514 3.104025 23 O 6.140186 6.034773 6.337891 4.350063 3.350868 21 22 23 21 H 0.000000 22 O 1.896023 0.000000 23 O 0.968921 1.428048 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434569 -1.379875 -0.762552 2 1 0 -1.628796 -1.309286 -1.832375 3 1 0 -0.482611 -1.881965 -0.628069 4 1 0 -2.218927 -1.980497 -0.303965 5 6 0 -1.441961 0.015742 -0.155459 6 6 0 -0.281331 0.907340 -0.674862 7 1 0 -0.496768 1.938450 -0.398300 8 1 0 -0.254474 0.846475 -1.766059 9 6 0 1.067956 0.538077 -0.113543 10 1 0 0.651396 -0.067946 1.008915 11 6 0 2.017545 1.649469 0.244496 12 1 0 1.574627 2.289644 1.005570 13 1 0 2.953952 1.247038 0.620891 14 1 0 2.226956 2.256054 -0.640877 15 6 0 -2.774396 0.705148 -0.397325 16 1 0 -2.821542 1.650513 0.141617 17 1 0 -2.896498 0.904481 -1.461171 18 1 0 -3.596375 0.072435 -0.066602 19 8 0 -1.321084 -0.023420 1.274307 20 8 0 -0.165586 -0.706512 1.640183 21 1 0 2.177911 -1.373935 0.677090 22 8 0 1.609201 -0.482146 -0.896500 23 8 0 2.613930 -1.188780 -0.168139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0221672 0.9120770 0.8647819 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.8357759137 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.8198988550 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998607 -0.051955 -0.005667 0.007204 Ang= -6.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.144220625 A.U. after 18 cycles NFock= 18 Conv=0.68D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211344 0.000032777 0.000125899 2 1 -0.000274437 0.000007264 -0.000308038 3 1 0.000535024 -0.000032566 0.000553200 4 1 -0.000163018 -0.000021636 0.000028023 5 6 0.001044765 -0.000378268 0.000034155 6 6 0.000088108 -0.000687129 0.000250263 7 1 0.000026528 0.000346897 -0.000172296 8 1 0.000052462 0.000227468 -0.000058840 9 6 0.001355100 -0.003458873 -0.002401311 10 1 -0.001736783 0.000054619 -0.000935603 11 6 -0.000254542 -0.000239471 0.001045151 12 1 0.000082283 0.000044659 0.000129530 13 1 0.000738477 0.000378452 0.000105204 14 1 0.000259970 -0.000166403 0.000024641 15 6 0.000341396 0.000318730 0.000764760 16 1 -0.000128792 0.000228416 0.000062576 17 1 -0.000143060 -0.000049243 -0.000179086 18 1 -0.000056972 -0.000042399 0.000121242 19 8 0.001968432 -0.001514087 0.000386770 20 8 -0.001340997 0.003697024 -0.002532864 21 1 -0.000525723 -0.004100232 -0.003070505 22 8 -0.003979248 -0.000595144 0.005213278 23 8 0.001899683 0.005949147 0.000813851 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949147 RMS 0.001555878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008465797 RMS 0.001689860 Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.17760 0.00139 0.00250 0.00261 0.00355 Eigenvalues --- 0.00912 0.01174 0.01650 0.02810 0.03511 Eigenvalues --- 0.03733 0.04146 0.04321 0.04431 0.04464 Eigenvalues --- 0.04541 0.04746 0.05606 0.05646 0.07307 Eigenvalues --- 0.07449 0.07733 0.10587 0.11563 0.12026 Eigenvalues --- 0.12081 0.12386 0.13135 0.13932 0.14203 Eigenvalues --- 0.14548 0.14856 0.15306 0.16631 0.17568 Eigenvalues --- 0.18758 0.19011 0.21864 0.22720 0.23421 Eigenvalues --- 0.25640 0.26277 0.27607 0.27801 0.29290 Eigenvalues --- 0.31031 0.31568 0.32091 0.32393 0.32978 Eigenvalues --- 0.33094 0.33155 0.33285 0.33412 0.33594 Eigenvalues --- 0.33770 0.34271 0.34561 0.42247 0.48197 Eigenvalues --- 0.61253 0.72160 1.39480 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 0.94348 -0.15557 -0.09865 0.08691 -0.07329 D44 A34 D33 A18 A19 1 0.06748 -0.06021 -0.05806 0.04871 -0.04833 RFO step: Lambda0=1.717590072D-05 Lambda=-5.51238219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05599554 RMS(Int)= 0.03393680 Iteration 2 RMS(Cart)= 0.03241949 RMS(Int)= 0.01472167 Iteration 3 RMS(Cart)= 0.02430911 RMS(Int)= 0.00186583 Iteration 4 RMS(Cart)= 0.00179707 RMS(Int)= 0.00000870 Iteration 5 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000800 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00035 0.00000 0.00084 0.00084 2.05989 R2 2.04964 0.00058 0.00000 0.00168 0.00168 2.05132 R3 2.05821 0.00014 0.00000 0.00045 0.00045 2.05866 R4 2.87609 -0.00011 0.00000 -0.00031 -0.00031 2.87577 R5 2.93473 -0.00216 0.00000 -0.00415 -0.00415 2.93058 R6 2.87161 0.00003 0.00000 -0.00004 -0.00004 2.87157 R7 2.71251 -0.00302 0.00000 -0.00304 -0.00304 2.70947 R8 2.05806 0.00030 0.00000 0.00076 0.00076 2.05882 R9 2.06589 0.00003 0.00000 -0.00041 -0.00041 2.06548 R10 2.84842 0.00082 0.00000 0.00293 0.00293 2.85135 R11 2.84409 0.00076 0.00000 0.00203 0.00203 2.84612 R12 2.63671 -0.00346 0.00000 -0.00861 -0.00861 2.62810 R13 2.29407 -0.00062 0.00000 -0.00286 -0.00286 2.29121 R14 2.05732 0.00008 0.00000 0.00012 0.00012 2.05744 R15 2.05319 0.00055 0.00000 0.00052 0.00052 2.05370 R16 2.06637 -0.00005 0.00000 0.00039 0.00039 2.06676 R17 2.05832 0.00024 0.00000 0.00053 0.00053 2.05885 R18 2.05834 0.00019 0.00000 0.00073 0.00073 2.05907 R19 2.05742 0.00011 0.00000 0.00051 0.00051 2.05793 R20 2.62914 -0.00537 0.00000 -0.00957 -0.00957 2.61957 R21 1.83100 -0.00199 0.00000 -0.00724 -0.00724 1.82376 R22 2.69862 -0.00111 0.00000 -0.00670 -0.00670 2.69192 A1 1.88408 0.00036 0.00000 0.00510 0.00510 1.88918 A2 1.89733 -0.00006 0.00000 -0.00010 -0.00010 1.89722 A3 1.90856 0.00010 0.00000 0.00251 0.00251 1.91107 A4 1.90137 0.00016 0.00000 -0.00231 -0.00232 1.89904 A5 1.95983 -0.00053 0.00000 -0.00528 -0.00529 1.95454 A6 1.91158 -0.00002 0.00000 0.00026 0.00026 1.91184 A7 1.97079 -0.00022 0.00000 0.00040 0.00039 1.97118 A8 1.93562 -0.00043 0.00000 0.00408 0.00407 1.93969 A9 1.95185 0.00132 0.00000 -0.00167 -0.00167 1.95018 A10 1.91942 0.00180 0.00000 0.00247 0.00246 1.92188 A11 1.86071 -0.00248 0.00000 -0.00261 -0.00261 1.85810 A12 1.81807 0.00000 0.00000 -0.00315 -0.00314 1.81493 A13 1.88682 0.00026 0.00000 -0.00335 -0.00335 1.88346 A14 1.89677 0.00210 0.00000 0.00812 0.00812 1.90489 A15 1.98646 -0.00386 0.00000 -0.00317 -0.00318 1.98329 A16 1.88708 -0.00063 0.00000 -0.00293 -0.00292 1.88417 A17 1.89067 0.00163 0.00000 -0.00102 -0.00104 1.88964 A18 1.91354 0.00060 0.00000 0.00213 0.00213 1.91567 A19 2.06290 0.00062 0.00000 -0.00549 -0.00550 2.05740 A20 1.89378 -0.00053 0.00000 -0.00598 -0.00600 1.88779 A21 2.01385 -0.00043 0.00000 0.00249 0.00244 2.01629 A22 1.92180 0.00002 0.00000 -0.00548 -0.00547 1.91633 A23 1.93123 0.00083 0.00000 0.00592 0.00591 1.93714 A24 1.91543 -0.00010 0.00000 0.00281 0.00281 1.91824 A25 1.90314 -0.00034 0.00000 -0.00247 -0.00246 1.90068 A26 1.89415 0.00005 0.00000 0.00090 0.00090 1.89505 A27 1.89749 -0.00049 0.00000 -0.00176 -0.00177 1.89572 A28 1.93153 0.00018 0.00000 -0.00025 -0.00025 1.93127 A29 1.91428 0.00011 0.00000 0.00298 0.00298 1.91727 A30 1.92836 -0.00012 0.00000 -0.00132 -0.00132 1.92704 A31 1.89608 -0.00007 0.00000 0.00015 0.00014 1.89623 A32 1.89802 -0.00007 0.00000 -0.00108 -0.00108 1.89694 A33 1.89485 -0.00003 0.00000 -0.00049 -0.00049 1.89435 A34 1.92333 -0.00700 0.00000 -0.00160 -0.00160 1.92173 A35 1.73546 -0.00385 0.00000 0.00984 0.00984 1.74530 A36 1.92680 0.00346 0.00000 0.00003 0.00003 1.92683 A37 1.79556 0.00039 0.00000 -0.01643 -0.01643 1.77913 D1 -1.14190 -0.00146 0.00000 0.00054 0.00054 -1.14136 D2 1.02146 0.00042 0.00000 0.00721 0.00722 1.02868 D3 3.04258 0.00096 0.00000 0.00484 0.00484 3.04742 D4 0.94903 -0.00128 0.00000 0.00525 0.00524 0.95427 D5 3.11238 0.00060 0.00000 0.01192 0.01192 3.12430 D6 -1.14968 0.00114 0.00000 0.00955 0.00955 -1.14014 D7 3.06383 -0.00144 0.00000 -0.00100 -0.00100 3.06283 D8 -1.05600 0.00044 0.00000 0.00568 0.00568 -1.05032 D9 0.96512 0.00098 0.00000 0.00330 0.00331 0.96842 D10 2.89707 0.00095 0.00000 0.01151 0.01150 2.90857 D11 0.85282 0.00042 0.00000 0.01242 0.01242 0.86524 D12 -1.28483 0.00073 0.00000 0.00584 0.00584 -1.27899 D13 0.72483 0.00030 0.00000 0.00399 0.00399 0.72882 D14 -1.31942 -0.00023 0.00000 0.00491 0.00491 -1.31451 D15 2.82612 0.00008 0.00000 -0.00168 -0.00167 2.82444 D16 -1.23597 0.00073 0.00000 0.00784 0.00783 -1.22814 D17 3.00296 0.00020 0.00000 0.00875 0.00876 3.01172 D18 0.86531 0.00051 0.00000 0.00217 0.00217 0.86748 D19 3.01926 0.00020 0.00000 0.00106 0.00105 3.02031 D20 -1.17221 0.00029 0.00000 0.00299 0.00298 -1.16923 D21 0.91599 0.00025 0.00000 0.00344 0.00343 0.91943 D22 -1.07151 0.00092 0.00000 0.00632 0.00632 -1.06519 D23 1.02021 0.00102 0.00000 0.00825 0.00825 1.02846 D24 3.10841 0.00097 0.00000 0.00870 0.00870 3.11711 D25 0.91677 -0.00115 0.00000 0.00279 0.00279 0.91956 D26 3.00849 -0.00105 0.00000 0.00472 0.00472 3.01321 D27 -1.18650 -0.00110 0.00000 0.00518 0.00518 -1.18132 D28 0.99033 0.00187 0.00000 -0.00541 -0.00541 0.98492 D29 -1.17158 0.00301 0.00000 -0.00308 -0.00308 -1.17466 D30 3.08190 0.00204 0.00000 -0.00331 -0.00331 3.07858 D31 -2.45803 0.00113 0.00000 0.04192 0.04194 -2.41610 D32 1.48959 0.00172 0.00000 0.04993 0.04991 1.53950 D33 -0.35892 0.00013 0.00000 0.03493 0.03495 -0.32397 D34 -2.69448 0.00072 0.00000 0.04294 0.04292 -2.65156 D35 1.69675 0.00065 0.00000 0.03202 0.03204 1.72879 D36 -0.63881 0.00125 0.00000 0.04003 0.04001 -0.59880 D37 1.05199 0.00027 0.00000 -0.00476 -0.00475 1.04724 D38 -3.12602 0.00039 0.00000 -0.00759 -0.00759 -3.13362 D39 -1.03201 0.00025 0.00000 -0.00423 -0.00421 -1.03622 D40 -2.94886 -0.00037 0.00000 -0.01736 -0.01736 -2.96623 D41 -0.84369 -0.00024 0.00000 -0.02019 -0.02021 -0.86390 D42 1.25033 -0.00039 0.00000 -0.01683 -0.01683 1.23350 D43 -2.77678 -0.00182 0.00000 -0.12213 -0.12213 -2.89892 D44 1.14566 -0.00178 0.00000 -0.11043 -0.11042 1.03524 D45 0.95832 -0.00189 0.00000 -0.02668 -0.02668 0.93164 D46 0.85148 0.00847 0.00000 0.54244 0.54244 1.39393 Item Value Threshold Converged? Maximum Force 0.008466 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.612829 0.001800 NO RMS Displacement 0.095617 0.001200 NO Predicted change in Energy=-3.671651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438500 -1.482675 -0.613289 2 1 0 -1.611356 -1.543775 -1.687806 3 1 0 -0.489742 -1.962338 -0.393930 4 1 0 -2.232619 -2.024050 -0.100378 5 6 0 -1.453620 -0.024378 -0.178551 6 6 0 -0.282635 0.797134 -0.777621 7 1 0 -0.498384 1.853150 -0.618733 8 1 0 -0.235929 0.621222 -1.855366 9 6 0 1.055203 0.488348 -0.151900 10 1 0 0.620585 -0.006723 0.998079 11 6 0 1.978562 1.641510 0.141290 12 1 0 1.498345 2.331825 0.832833 13 1 0 2.909168 1.292940 0.581228 14 1 0 2.209003 2.178423 -0.783244 15 6 0 -2.780676 0.634352 -0.516327 16 1 0 -2.829943 1.637764 -0.094738 17 1 0 -2.894106 0.704882 -1.597723 18 1 0 -3.607807 0.047938 -0.118944 19 8 0 -1.354545 0.106140 1.245847 20 8 0 -0.212837 -0.532313 1.704628 21 1 0 2.274059 -1.667530 0.534749 22 8 0 1.624269 -0.573232 -0.847132 23 8 0 2.721427 -1.113797 -0.116896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090045 0.000000 3 H 1.085512 1.762761 0.000000 4 H 1.089398 1.771032 1.768502 0.000000 5 C 1.521794 2.147394 2.175118 2.147473 0.000000 6 C 2.561359 2.841442 2.793707 3.495736 1.550797 7 H 3.465773 3.731049 3.822115 4.278895 2.152057 8 H 2.723108 2.570426 2.979094 3.750229 2.170548 9 C 3.211910 3.687691 2.907111 4.138184 2.560818 10 H 3.002461 3.815504 2.644797 3.662921 2.384763 11 C 4.691081 5.136064 4.400763 5.588272 3.828492 12 H 5.026604 5.571727 4.888485 5.810734 3.910075 13 H 5.294632 5.799191 4.806284 6.156703 4.620228 14 H 5.170764 5.410004 4.957892 6.152649 4.316571 15 C 2.508514 2.735674 3.464991 2.745994 1.519571 16 H 3.455742 3.760986 4.304276 3.710217 2.159631 17 H 2.805941 2.590371 3.787367 3.182243 2.149621 18 H 2.700564 2.996781 3.720101 2.486890 2.156225 19 O 2.446992 3.375573 2.777653 2.668528 1.433792 20 O 2.788938 3.806247 2.554524 3.092385 2.311688 21 H 3.890405 4.477892 2.930521 4.565155 4.135738 22 O 3.203486 3.481086 2.569835 4.187852 3.197130 23 O 4.205647 4.628785 3.332924 5.037004 4.315281 6 7 8 9 10 6 C 0.000000 7 H 1.089478 0.000000 8 H 1.093005 1.765160 0.000000 9 C 1.508870 2.119965 2.141605 0.000000 10 H 2.148279 2.706529 3.044680 1.325307 0.000000 11 C 2.582709 2.599555 3.151443 1.506100 2.301056 12 H 2.849690 2.514577 3.627710 2.136465 2.503313 13 H 3.504270 3.655838 4.034828 2.149892 2.664676 14 H 2.848904 2.731814 3.090633 2.141543 3.235899 15 C 2.516939 2.589366 2.875576 3.855917 3.777960 16 H 2.767989 2.399402 3.295766 4.052010 3.975516 17 H 2.738769 2.831330 2.671944 4.211215 4.426920 18 H 3.471587 3.630027 3.835802 4.683878 4.373789 19 O 2.391838 2.694758 3.336785 2.811880 1.993807 20 O 2.816711 3.342151 3.742289 2.469082 1.212456 21 H 3.785970 4.627326 4.153441 2.570001 2.388918 22 O 2.349260 3.231896 2.429731 1.390732 2.175573 23 O 3.621134 4.407017 3.844285 2.311795 2.623418 11 12 13 14 15 11 C 0.000000 12 H 1.088749 0.000000 13 H 1.086773 1.770031 0.000000 14 H 1.093682 1.772081 1.770902 0.000000 15 C 4.908887 4.797048 5.832040 5.229942 0.000000 16 H 4.814296 4.480646 5.789061 5.114424 1.089496 17 H 5.257788 5.277137 6.226687 5.373679 1.089613 18 H 5.815042 5.674047 6.671674 6.230212 1.089009 19 O 3.832364 3.641874 4.475430 4.594611 2.327685 20 O 3.460023 3.448399 3.786884 4.404872 3.589922 21 H 3.345426 4.084780 3.028186 4.066041 5.652766 22 O 2.451038 3.358199 2.678391 2.813823 4.579436 23 O 2.865350 3.777596 2.512968 3.397839 5.786943 16 17 18 19 20 16 H 0.000000 17 H 1.770127 0.000000 18 H 1.770087 1.768539 0.000000 19 O 2.513930 3.288560 2.635001 0.000000 20 O 3.846582 4.430053 3.897169 1.386217 0.000000 21 H 6.113269 6.073360 6.161695 4.101016 2.973548 22 O 5.029375 4.755279 5.318903 3.703437 3.144537 23 O 6.195909 6.085611 6.434970 4.467535 3.502282 21 22 23 21 H 0.000000 22 O 1.878646 0.000000 23 O 0.965090 1.424504 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435733 -1.455791 -0.633032 2 1 0 -1.607435 -1.494493 -1.708773 3 1 0 -0.487298 -1.940101 -0.422672 4 1 0 -2.230503 -2.007559 -0.132351 5 6 0 -1.451067 -0.006848 -0.168071 6 6 0 -0.279290 0.826714 -0.748659 7 1 0 -0.495024 1.879240 -0.568073 8 1 0 -0.231446 0.673248 -1.829778 9 6 0 1.057815 0.504714 -0.128051 10 1 0 0.621864 -0.014083 1.010911 11 6 0 1.981059 1.651345 0.190059 12 1 0 1.500214 2.327222 0.895292 13 1 0 2.911126 1.293515 0.623657 14 1 0 2.212596 2.207326 -0.722857 15 6 0 -2.777641 0.659028 -0.493506 16 1 0 -2.827188 1.653464 -0.051190 17 1 0 -2.889886 0.752058 -1.573322 18 1 0 -3.605305 0.064639 -0.109300 19 8 0 -1.353515 0.093993 1.258840 20 8 0 -0.212417 -0.554090 1.705474 21 1 0 2.275546 -1.665222 0.514923 22 8 0 1.627448 -0.542288 -0.844599 23 8 0 2.723718 -1.098143 -0.124579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0505462 0.8938230 0.8560393 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.9688544700 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.9530673316 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.75D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999322 0.036227 0.004385 -0.004805 Ang= 4.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.147754897 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064362 0.000052260 -0.000028068 2 1 0.000092332 -0.000025008 0.000023735 3 1 -0.000027868 -0.000018002 -0.000032964 4 1 -0.000007166 -0.000004710 -0.000012093 5 6 -0.000082608 0.000250526 0.000050111 6 6 0.000158650 0.000141016 -0.000064046 7 1 0.000140893 0.000016044 -0.000148287 8 1 -0.000100191 -0.000155625 -0.000009476 9 6 0.000818970 0.001407084 -0.000214574 10 1 0.000202390 -0.000134959 0.000288085 11 6 -0.000097518 -0.000145498 0.000480747 12 1 -0.000037654 0.000067592 -0.000079015 13 1 -0.000139763 -0.000090315 0.000046912 14 1 0.000019052 -0.000054759 -0.000041585 15 6 -0.000012356 -0.000058710 0.000010564 16 1 0.000023295 0.000001308 -0.000029543 17 1 -0.000028860 -0.000044963 0.000006737 18 1 -0.000005956 0.000032590 0.000051433 19 8 -0.000176182 -0.000103869 -0.000051826 20 8 0.000489616 -0.000044918 -0.000271061 21 1 -0.000580536 -0.001366338 -0.000666914 22 8 -0.000392847 -0.002867427 0.000666186 23 8 -0.000191329 0.003146683 0.000024943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146683 RMS 0.000603667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600272 RMS 0.000420786 Search for a saddle point. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.17752 0.00140 0.00252 0.00261 0.00354 Eigenvalues --- 0.00854 0.01318 0.01657 0.02809 0.03539 Eigenvalues --- 0.03734 0.04148 0.04321 0.04431 0.04464 Eigenvalues --- 0.04541 0.04746 0.05606 0.05646 0.07307 Eigenvalues --- 0.07454 0.07739 0.10592 0.11566 0.12026 Eigenvalues --- 0.12082 0.12387 0.13137 0.13933 0.14204 Eigenvalues --- 0.14549 0.14857 0.15307 0.16630 0.17570 Eigenvalues --- 0.18760 0.19012 0.21865 0.22720 0.23421 Eigenvalues --- 0.25641 0.26322 0.27610 0.27803 0.29291 Eigenvalues --- 0.31079 0.31565 0.32099 0.32401 0.32977 Eigenvalues --- 0.33095 0.33155 0.33285 0.33411 0.33597 Eigenvalues --- 0.33769 0.34268 0.34561 0.42271 0.48215 Eigenvalues --- 0.61270 0.72197 1.39538 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94353 0.15523 0.09863 -0.08716 0.07319 D44 A34 D33 A18 A19 1 -0.06759 0.06019 0.05790 -0.04919 0.04859 RFO step: Lambda0=7.578246086D-10 Lambda=-8.62764639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02973895 RMS(Int)= 0.00827282 Iteration 2 RMS(Cart)= 0.01335783 RMS(Int)= 0.00056063 Iteration 3 RMS(Cart)= 0.00055296 RMS(Int)= 0.00000172 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 -0.00004 0.00000 -0.00012 -0.00012 2.05977 R2 2.05132 -0.00002 0.00000 -0.00012 -0.00012 2.05120 R3 2.05866 0.00000 0.00000 -0.00001 -0.00001 2.05866 R4 2.87577 0.00001 0.00000 0.00050 0.00050 2.87628 R5 2.93058 -0.00025 0.00000 0.00153 0.00153 2.93212 R6 2.87157 -0.00002 0.00000 -0.00016 -0.00016 2.87141 R7 2.70947 -0.00002 0.00000 -0.00117 -0.00117 2.70831 R8 2.05882 -0.00003 0.00000 -0.00030 -0.00030 2.05851 R9 2.06548 0.00003 0.00000 0.00021 0.00021 2.06569 R10 2.85135 -0.00046 0.00000 -0.00169 -0.00169 2.84966 R11 2.84612 -0.00025 0.00000 -0.00268 -0.00268 2.84344 R12 2.62810 0.00034 0.00000 0.00616 0.00616 2.63426 R13 2.29121 -0.00009 0.00000 0.00416 0.00416 2.29537 R14 2.05744 0.00001 0.00000 -0.00011 -0.00011 2.05732 R15 2.05370 -0.00007 0.00000 -0.00080 -0.00080 2.05290 R16 2.06676 0.00001 0.00000 0.00031 0.00031 2.06707 R17 2.05885 -0.00001 0.00000 -0.00006 -0.00006 2.05878 R18 2.05907 -0.00001 0.00000 -0.00001 -0.00001 2.05907 R19 2.05793 0.00000 0.00000 0.00005 0.00005 2.05798 R20 2.61957 0.00066 0.00000 0.00098 0.00098 2.62055 R21 1.82376 0.00060 0.00000 0.00010 0.00010 1.82385 R22 2.69192 -0.00160 0.00000 -0.00688 -0.00688 2.68504 A1 1.88918 -0.00006 0.00000 -0.00044 -0.00044 1.88874 A2 1.89722 0.00000 0.00000 0.00034 0.00034 1.89756 A3 1.91107 0.00003 0.00000 0.00109 0.00109 1.91216 A4 1.89904 -0.00002 0.00000 -0.00041 -0.00041 1.89863 A5 1.95454 0.00004 0.00000 -0.00135 -0.00135 1.95319 A6 1.91184 0.00001 0.00000 0.00079 0.00079 1.91263 A7 1.97118 0.00001 0.00000 -0.00252 -0.00252 1.96866 A8 1.93969 -0.00010 0.00000 -0.00146 -0.00146 1.93823 A9 1.95018 -0.00009 0.00000 -0.00160 -0.00160 1.94858 A10 1.92188 0.00013 0.00000 0.00110 0.00109 1.92297 A11 1.85810 -0.00014 0.00000 0.00435 0.00434 1.86245 A12 1.81493 0.00020 0.00000 0.00065 0.00064 1.81557 A13 1.88346 0.00052 0.00000 0.00328 0.00328 1.88674 A14 1.90489 0.00012 0.00000 -0.00285 -0.00284 1.90205 A15 1.98329 -0.00112 0.00000 -0.00083 -0.00083 1.98245 A16 1.88417 -0.00015 0.00000 -0.00113 -0.00113 1.88304 A17 1.88964 0.00007 0.00000 -0.00039 -0.00039 1.88925 A18 1.91567 0.00060 0.00000 0.00193 0.00193 1.91761 A19 2.05740 0.00018 0.00000 0.00238 0.00238 2.05977 A20 1.88779 -0.00009 0.00000 0.00016 0.00015 1.88794 A21 2.01629 0.00013 0.00000 0.00160 0.00159 2.01788 A22 1.91633 0.00006 0.00000 -0.00223 -0.00223 1.91410 A23 1.93714 -0.00018 0.00000 -0.00086 -0.00087 1.93628 A24 1.91824 -0.00004 0.00000 0.00147 0.00147 1.91971 A25 1.90068 0.00007 0.00000 0.00029 0.00029 1.90096 A26 1.89505 0.00000 0.00000 -0.00017 -0.00017 1.89489 A27 1.89572 0.00010 0.00000 0.00154 0.00154 1.89726 A28 1.93127 -0.00002 0.00000 0.00002 0.00002 1.93129 A29 1.91727 0.00001 0.00000 0.00017 0.00017 1.91744 A30 1.92704 0.00001 0.00000 -0.00014 -0.00014 1.92690 A31 1.89623 0.00001 0.00000 0.00011 0.00011 1.89634 A32 1.89694 -0.00001 0.00000 -0.00024 -0.00024 1.89669 A33 1.89435 -0.00001 0.00000 0.00009 0.00009 1.89444 A34 1.92173 0.00002 0.00000 -0.00023 -0.00023 1.92150 A35 1.74530 0.00079 0.00000 0.00061 0.00061 1.74591 A36 1.92683 -0.00187 0.00000 -0.01697 -0.01697 1.90985 A37 1.77913 -0.00074 0.00000 -0.01302 -0.01302 1.76612 D1 -1.14136 -0.00007 0.00000 0.00855 0.00855 -1.13281 D2 1.02868 0.00003 0.00000 0.00696 0.00696 1.03564 D3 3.04742 0.00016 0.00000 0.00585 0.00585 3.05327 D4 0.95427 -0.00011 0.00000 0.00786 0.00786 0.96213 D5 3.12430 -0.00001 0.00000 0.00627 0.00627 3.13058 D6 -1.14014 0.00012 0.00000 0.00516 0.00516 -1.13497 D7 3.06283 -0.00010 0.00000 0.00700 0.00700 3.06983 D8 -1.05032 0.00000 0.00000 0.00541 0.00541 -1.04491 D9 0.96842 0.00013 0.00000 0.00430 0.00430 0.97272 D10 2.90857 0.00004 0.00000 -0.02508 -0.02508 2.88349 D11 0.86524 -0.00013 0.00000 -0.02402 -0.02402 0.84122 D12 -1.27899 -0.00022 0.00000 -0.02383 -0.02383 -1.30282 D13 0.72882 0.00006 0.00000 -0.02214 -0.02214 0.70668 D14 -1.31451 -0.00011 0.00000 -0.02108 -0.02108 -1.33558 D15 2.82444 -0.00020 0.00000 -0.02088 -0.02088 2.80356 D16 -1.22814 -0.00015 0.00000 -0.02565 -0.02565 -1.25379 D17 3.01172 -0.00033 0.00000 -0.02458 -0.02459 2.98713 D18 0.86748 -0.00041 0.00000 -0.02439 -0.02439 0.84309 D19 3.02031 0.00000 0.00000 0.01013 0.01013 3.03044 D20 -1.16923 0.00001 0.00000 0.01039 0.01039 -1.15884 D21 0.91943 0.00001 0.00000 0.01052 0.01052 0.92994 D22 -1.06519 0.00004 0.00000 0.00660 0.00660 -1.05859 D23 1.02846 0.00004 0.00000 0.00686 0.00686 1.03532 D24 3.11711 0.00005 0.00000 0.00699 0.00699 3.12410 D25 0.91956 0.00004 0.00000 0.01240 0.01240 0.93196 D26 3.01321 0.00004 0.00000 0.01266 0.01266 3.02587 D27 -1.18132 0.00005 0.00000 0.01279 0.01279 -1.16853 D28 0.98492 -0.00002 0.00000 0.00553 0.00553 0.99045 D29 -1.17466 0.00011 0.00000 0.00672 0.00672 -1.16794 D30 3.07858 -0.00006 0.00000 0.00335 0.00335 3.08193 D31 -2.41610 0.00007 0.00000 -0.00012 -0.00012 -2.41621 D32 1.53950 -0.00022 0.00000 -0.00490 -0.00490 1.53460 D33 -0.32397 0.00005 0.00000 0.00322 0.00322 -0.32075 D34 -2.65156 -0.00023 0.00000 -0.00157 -0.00157 -2.65313 D35 1.72879 0.00025 0.00000 0.00272 0.00272 1.73151 D36 -0.59880 -0.00003 0.00000 -0.00207 -0.00206 -0.60087 D37 1.04724 -0.00018 0.00000 -0.03141 -0.03142 1.01582 D38 -3.13362 -0.00018 0.00000 -0.03307 -0.03307 3.11649 D39 -1.03622 -0.00020 0.00000 -0.03074 -0.03074 -1.06696 D40 -2.96623 0.00002 0.00000 -0.02688 -0.02688 -2.99311 D41 -0.86390 0.00003 0.00000 -0.02854 -0.02854 -0.89244 D42 1.23350 0.00001 0.00000 -0.02621 -0.02621 1.20729 D43 -2.89892 -0.00020 0.00000 -0.02624 -0.02624 -2.92516 D44 1.03524 -0.00050 0.00000 -0.03133 -0.03133 1.00391 D45 0.93164 0.00028 0.00000 0.02036 0.02036 0.95200 D46 1.39393 0.00260 0.00000 0.27652 0.27652 1.67045 Item Value Threshold Converged? Maximum Force 0.002600 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.221634 0.001800 NO RMS Displacement 0.039537 0.001200 NO Predicted change in Energy=-4.705950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447517 -1.480848 -0.615779 2 1 0 -1.616471 -1.539109 -1.691010 3 1 0 -0.501941 -1.965566 -0.394114 4 1 0 -2.245767 -2.019730 -0.106678 5 6 0 -1.455243 -0.023425 -0.177001 6 6 0 -0.281846 0.792496 -0.781072 7 1 0 -0.499905 1.850972 -0.644345 8 1 0 -0.228519 0.596646 -1.855179 9 6 0 1.050815 0.498288 -0.139632 10 1 0 0.626936 0.007943 1.010133 11 6 0 1.970054 1.655537 0.142931 12 1 0 1.469727 2.370487 0.793901 13 1 0 2.882408 1.317642 0.626248 14 1 0 2.233991 2.160156 -0.790985 15 6 0 -2.781077 0.639898 -0.510173 16 1 0 -2.822320 1.646306 -0.095000 17 1 0 -2.901772 0.703666 -1.591199 18 1 0 -3.608400 0.060540 -0.102888 19 8 0 -1.353118 0.100440 1.247155 20 8 0 -0.209367 -0.539540 1.700247 21 1 0 2.325641 -1.784814 0.432232 22 8 0 1.627285 -0.579614 -0.809723 23 8 0 2.734332 -1.063554 -0.061991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089983 0.000000 3 H 1.085450 1.762380 0.000000 4 H 1.089394 1.771191 1.768186 0.000000 5 C 1.522061 2.148376 2.174358 2.148280 0.000000 6 C 2.560119 2.836476 2.793758 3.495770 1.551609 7 H 3.464075 3.719527 3.824733 4.280123 2.155098 8 H 2.708884 2.552413 2.962161 3.737909 2.169244 9 C 3.222633 3.697591 2.923421 4.148368 2.560060 10 H 3.027118 3.836981 2.672267 3.689328 2.397027 11 C 4.700250 5.141232 4.417189 5.598485 3.828045 12 H 5.032921 5.566358 4.909196 5.821507 3.902424 13 H 5.303058 5.811249 4.824355 6.162256 4.610735 14 H 5.180841 5.414856 4.966328 6.165059 4.330756 15 C 2.507409 2.738386 3.463579 2.742807 1.519487 16 H 3.455487 3.761408 4.303400 3.711115 2.159543 17 H 2.799715 2.586890 3.783781 3.170336 2.149667 18 H 2.703396 3.008121 3.720216 2.486827 2.156068 19 O 2.445385 3.374950 2.772481 2.669233 1.433175 20 O 2.789812 3.805221 2.550587 3.098848 2.311415 21 H 3.927779 4.484281 2.951396 4.609054 4.215298 22 O 3.210023 3.495604 2.574334 4.191507 3.195569 23 O 4.238948 4.670047 3.376002 5.071257 4.318290 6 7 8 9 10 6 C 0.000000 7 H 1.089319 0.000000 8 H 1.093118 1.764399 0.000000 9 C 1.507975 2.118779 2.142305 0.000000 10 H 2.156346 2.720998 3.047686 1.319877 0.000000 11 C 2.582572 2.599750 3.153953 1.504682 2.295773 12 H 2.835243 2.493572 3.612226 2.133565 2.517672 13 H 3.502689 3.652245 4.044154 2.147707 2.636254 14 H 2.863569 2.755229 3.105001 2.141488 3.233988 15 C 2.518497 2.586203 2.885561 3.852370 3.784871 16 H 2.766531 2.395262 3.305726 4.039940 3.975289 17 H 2.743758 2.825209 2.688386 4.215705 4.438777 18 H 3.472990 3.627887 3.844676 4.679878 4.379458 19 O 2.395886 2.714794 3.336977 2.803633 1.996334 20 O 2.817183 3.360964 3.732605 2.459736 1.214659 21 H 3.861816 4.728813 4.174606 2.676708 2.536443 22 O 2.351231 3.234199 2.433223 1.393992 2.158194 23 O 3.613769 4.392481 3.840608 2.297740 2.595895 11 12 13 14 15 11 C 0.000000 12 H 1.088689 0.000000 13 H 1.086350 1.769819 0.000000 14 H 1.093848 1.772061 1.771673 0.000000 15 C 4.902175 4.771256 5.815999 5.247947 0.000000 16 H 4.798286 4.442550 5.759526 5.129787 1.089461 17 H 5.258133 5.251381 6.225012 5.397941 1.089610 18 H 5.807202 5.650439 6.651506 6.246231 1.089037 19 O 3.831594 3.650618 4.450482 4.611268 2.327720 20 O 3.463159 3.479811 3.763199 4.411870 3.590366 21 H 3.470756 4.257924 3.157984 4.131277 5.731136 22 O 2.453761 3.361478 2.690154 2.806205 4.583732 23 O 2.831884 3.758246 2.483081 3.342766 5.789849 16 17 18 19 20 16 H 0.000000 17 H 1.770168 0.000000 18 H 1.769926 1.768617 0.000000 19 O 2.519848 3.289143 2.628783 0.000000 20 O 3.850761 4.430375 3.894203 1.386736 0.000000 21 H 6.209031 6.132915 6.237349 4.213259 3.095938 22 O 5.026384 4.771778 5.321824 3.684566 3.110441 23 O 6.182298 6.101411 6.441701 4.447021 3.470653 21 22 23 21 H 0.000000 22 O 1.866189 0.000000 23 O 0.965142 1.420864 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456009 -1.437719 -0.665204 2 1 0 -1.632366 -1.448842 -1.740768 3 1 0 -0.511119 -1.935426 -0.471114 4 1 0 -2.253215 -1.994783 -0.174367 5 6 0 -1.454409 -0.000564 -0.163954 6 6 0 -0.281482 0.835836 -0.740292 7 1 0 -0.493972 1.888314 -0.556568 8 1 0 -0.236162 0.686292 -1.822183 9 6 0 1.054111 0.508760 -0.121258 10 1 0 0.635738 -0.028991 1.009168 11 6 0 1.980287 1.648957 0.204649 12 1 0 1.487449 2.337204 0.889243 13 1 0 2.894342 1.286782 0.666700 14 1 0 2.240221 2.192312 -0.708424 15 6 0 -2.779502 0.681952 -0.459146 16 1 0 -2.813558 1.669671 -0.000695 17 1 0 -2.907104 0.792796 -1.535567 18 1 0 -3.606636 0.088962 -0.071574 19 8 0 -1.342270 0.061321 1.263486 20 8 0 -0.198354 -0.602301 1.680735 21 1 0 2.322664 -1.802102 0.342910 22 8 0 1.621367 -0.541585 -0.841125 23 8 0 2.731225 -1.061875 -0.122538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0631193 0.8944653 0.8547541 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.1696987824 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.1540149452 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.76D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009967 -0.001638 0.000311 Ang= -1.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148127632 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055638 -0.000061331 -0.000045943 2 1 -0.000049643 0.000023952 -0.000032879 3 1 0.000053985 0.000028027 0.000115295 4 1 -0.000024742 0.000003776 -0.000013089 5 6 0.000112258 -0.000062215 -0.000069767 6 6 -0.000251395 0.000024720 0.000079486 7 1 -0.000051083 0.000044645 -0.000022227 8 1 0.000048152 0.000011290 0.000027251 9 6 -0.000128867 -0.000971046 -0.000207560 10 1 -0.000270556 0.000205014 -0.000390422 11 6 0.000029125 0.000092624 -0.000178280 12 1 -0.000017702 -0.000022036 0.000005639 13 1 0.000089337 0.000089545 0.000063278 14 1 0.000064070 0.000008238 0.000018039 15 6 0.000003078 0.000052897 0.000063505 16 1 -0.000005675 0.000026015 -0.000006312 17 1 -0.000009262 -0.000007209 -0.000014395 18 1 0.000001249 -0.000002377 0.000009938 19 8 0.000243381 -0.000077139 0.000099233 20 8 -0.000563140 0.000155439 0.000303577 21 1 0.000561568 0.000433054 -0.000209096 22 8 -0.000722076 0.001590168 -0.000127142 23 8 0.000832302 -0.001586054 0.000531870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590168 RMS 0.000362918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124892 RMS 0.000367057 Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17733 0.00140 0.00225 0.00259 0.00336 Eigenvalues --- 0.00912 0.01115 0.01661 0.02812 0.03502 Eigenvalues --- 0.03727 0.04140 0.04322 0.04430 0.04464 Eigenvalues --- 0.04541 0.04744 0.05606 0.05646 0.07307 Eigenvalues --- 0.07433 0.07729 0.10590 0.11558 0.12024 Eigenvalues --- 0.12082 0.12387 0.13137 0.13934 0.14202 Eigenvalues --- 0.14549 0.14854 0.15307 0.16626 0.17591 Eigenvalues --- 0.18761 0.19012 0.21866 0.22718 0.23412 Eigenvalues --- 0.25642 0.26298 0.27616 0.27756 0.29294 Eigenvalues --- 0.31085 0.31527 0.32086 0.32407 0.32977 Eigenvalues --- 0.33095 0.33155 0.33284 0.33412 0.33597 Eigenvalues --- 0.33770 0.34261 0.34561 0.42223 0.48224 Eigenvalues --- 0.61383 0.72152 1.39588 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94362 0.15423 0.09888 -0.08811 0.07308 D44 A34 D33 A18 A19 1 -0.06796 0.06015 0.05838 -0.04950 0.04817 RFO step: Lambda0=4.249689389D-08 Lambda=-1.06788955D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02916180 RMS(Int)= 0.00025489 Iteration 2 RMS(Cart)= 0.00040354 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00004 0.00000 0.00000 0.00000 2.05977 R2 2.05120 0.00006 0.00000 0.00042 0.00042 2.05162 R3 2.05866 0.00001 0.00000 0.00003 0.00003 2.05869 R4 2.87628 0.00000 0.00000 -0.00002 -0.00002 2.87625 R5 2.93212 0.00020 0.00000 -0.00089 -0.00089 2.93123 R6 2.87141 0.00003 0.00000 -0.00015 -0.00015 2.87126 R7 2.70831 -0.00001 0.00000 -0.00012 -0.00012 2.70819 R8 2.05851 0.00005 0.00000 -0.00004 -0.00004 2.05847 R9 2.06569 -0.00003 0.00000 -0.00048 -0.00048 2.06521 R10 2.84966 0.00066 0.00000 0.00317 0.00317 2.85282 R11 2.84344 0.00021 0.00000 0.00118 0.00118 2.84461 R12 2.63426 -0.00015 0.00000 -0.00285 -0.00285 2.63141 R13 2.29537 0.00013 0.00000 0.00054 0.00054 2.29591 R14 2.05732 0.00000 0.00000 -0.00011 -0.00011 2.05721 R15 2.05290 0.00008 0.00000 0.00025 0.00025 2.05315 R16 2.06707 0.00000 0.00000 -0.00011 -0.00011 2.06696 R17 2.05878 0.00002 0.00000 0.00004 0.00004 2.05883 R18 2.05907 0.00002 0.00000 0.00005 0.00005 2.05911 R19 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R20 2.62055 -0.00088 0.00000 -0.00033 -0.00033 2.62022 R21 1.82385 -0.00067 0.00000 -0.00164 -0.00164 1.82221 R22 2.68504 0.00165 0.00000 0.00549 0.00549 2.69053 A1 1.88874 0.00009 0.00000 0.00144 0.00144 1.89018 A2 1.89756 0.00000 0.00000 0.00011 0.00011 1.89767 A3 1.91216 -0.00001 0.00000 -0.00001 -0.00001 1.91215 A4 1.89863 0.00003 0.00000 -0.00078 -0.00078 1.89785 A5 1.95319 -0.00011 0.00000 -0.00136 -0.00136 1.95183 A6 1.91263 0.00001 0.00000 0.00064 0.00064 1.91327 A7 1.96866 -0.00009 0.00000 -0.00169 -0.00169 1.96697 A8 1.93823 0.00011 0.00000 0.00131 0.00131 1.93955 A9 1.94858 0.00014 0.00000 0.00057 0.00057 1.94915 A10 1.92297 -0.00002 0.00000 0.00030 0.00030 1.92327 A11 1.86245 0.00010 0.00000 -0.00050 -0.00050 1.86194 A12 1.81557 -0.00025 0.00000 0.00010 0.00010 1.81567 A13 1.88674 -0.00051 0.00000 -0.00024 -0.00024 1.88650 A14 1.90205 -0.00006 0.00000 0.00029 0.00029 1.90233 A15 1.98245 0.00105 0.00000 0.00041 0.00041 1.98286 A16 1.88304 0.00012 0.00000 0.00038 0.00038 1.88342 A17 1.88925 -0.00002 0.00000 0.00120 0.00120 1.89045 A18 1.91761 -0.00061 0.00000 -0.00200 -0.00200 1.91561 A19 2.05977 -0.00018 0.00000 -0.00290 -0.00291 2.05686 A20 1.88794 0.00002 0.00000 -0.00316 -0.00316 1.88477 A21 2.01788 -0.00012 0.00000 0.00064 0.00062 2.01850 A22 1.91410 -0.00008 0.00000 -0.00237 -0.00237 1.91174 A23 1.93628 0.00016 0.00000 0.00245 0.00245 1.93873 A24 1.91971 0.00006 0.00000 0.00033 0.00033 1.92004 A25 1.90096 -0.00006 0.00000 -0.00064 -0.00064 1.90032 A26 1.89489 0.00000 0.00000 0.00109 0.00109 1.89598 A27 1.89726 -0.00009 0.00000 -0.00087 -0.00088 1.89638 A28 1.93129 0.00002 0.00000 0.00021 0.00021 1.93150 A29 1.91744 0.00000 0.00000 0.00026 0.00026 1.91769 A30 1.92690 -0.00001 0.00000 -0.00047 -0.00047 1.92643 A31 1.89634 -0.00001 0.00000 -0.00005 -0.00005 1.89629 A32 1.89669 0.00000 0.00000 -0.00003 -0.00003 1.89666 A33 1.89444 0.00000 0.00000 0.00010 0.00010 1.89454 A34 1.92150 -0.00016 0.00000 -0.00023 -0.00023 1.92127 A35 1.74591 -0.00109 0.00000 0.00018 0.00018 1.74609 A36 1.90985 0.00212 0.00000 0.00854 0.00854 1.91839 A37 1.76612 0.00057 0.00000 0.00169 0.00169 1.76780 D1 -1.13281 0.00006 0.00000 0.00618 0.00618 -1.12663 D2 1.03564 0.00005 0.00000 0.00632 0.00631 1.04195 D3 3.05327 -0.00011 0.00000 0.00761 0.00761 3.06089 D4 0.96213 0.00009 0.00000 0.00710 0.00710 0.96923 D5 3.13058 0.00008 0.00000 0.00723 0.00723 3.13781 D6 -1.13497 -0.00007 0.00000 0.00853 0.00853 -1.12644 D7 3.06983 0.00006 0.00000 0.00567 0.00567 3.07549 D8 -1.04491 0.00006 0.00000 0.00580 0.00580 -1.03911 D9 0.97272 -0.00010 0.00000 0.00710 0.00710 0.97982 D10 2.88349 0.00000 0.00000 0.00198 0.00198 2.88547 D11 0.84122 0.00017 0.00000 0.00150 0.00150 0.84273 D12 -1.30282 0.00028 0.00000 0.00358 0.00358 -1.29923 D13 0.70668 -0.00007 0.00000 0.00128 0.00128 0.70796 D14 -1.33558 0.00010 0.00000 0.00080 0.00080 -1.33478 D15 2.80356 0.00021 0.00000 0.00288 0.00288 2.80644 D16 -1.25379 0.00018 0.00000 0.00128 0.00128 -1.25251 D17 2.98713 0.00035 0.00000 0.00081 0.00081 2.98794 D18 0.84309 0.00046 0.00000 0.00289 0.00289 0.84598 D19 3.03044 0.00005 0.00000 0.00751 0.00751 3.03795 D20 -1.15884 0.00005 0.00000 0.00774 0.00774 -1.15110 D21 0.92994 0.00005 0.00000 0.00773 0.00773 0.93767 D22 -1.05859 0.00000 0.00000 0.00650 0.00650 -1.05209 D23 1.03532 0.00000 0.00000 0.00673 0.00673 1.04205 D24 3.12410 -0.00001 0.00000 0.00671 0.00671 3.13082 D25 0.93196 -0.00003 0.00000 0.00610 0.00610 0.93806 D26 3.02587 -0.00002 0.00000 0.00633 0.00633 3.03220 D27 -1.16853 -0.00003 0.00000 0.00631 0.00631 -1.16222 D28 0.99045 0.00012 0.00000 -0.00855 -0.00855 0.98190 D29 -1.16794 0.00008 0.00000 -0.00646 -0.00646 -1.17440 D30 3.08193 0.00018 0.00000 -0.00663 -0.00663 3.07530 D31 -2.41621 0.00012 0.00000 0.02800 0.02800 -2.38821 D32 1.53460 0.00045 0.00000 0.03315 0.03315 1.56774 D33 -0.32075 0.00013 0.00000 0.02879 0.02879 -0.29196 D34 -2.65313 0.00045 0.00000 0.03394 0.03394 -2.61919 D35 1.73151 -0.00008 0.00000 0.02882 0.02883 1.76034 D36 -0.60087 0.00025 0.00000 0.03398 0.03397 -0.56689 D37 1.01582 0.00013 0.00000 -0.02072 -0.02072 0.99510 D38 3.11649 0.00010 0.00000 -0.02150 -0.02150 3.09499 D39 -1.06696 0.00014 0.00000 -0.02080 -0.02080 -1.08776 D40 -2.99311 -0.00016 0.00000 -0.02810 -0.02810 -3.02121 D41 -0.89244 -0.00019 0.00000 -0.02887 -0.02888 -0.92131 D42 1.20729 -0.00015 0.00000 -0.02817 -0.02817 1.17912 D43 -2.92516 -0.00039 0.00000 -0.03345 -0.03345 -2.95861 D44 1.00391 -0.00004 0.00000 -0.02666 -0.02665 0.97726 D45 0.95200 -0.00036 0.00000 -0.01442 -0.01442 0.93758 D46 1.67045 0.00001 0.00000 0.00922 0.00922 1.67967 Item Value Threshold Converged? Maximum Force 0.002125 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.129339 0.001800 NO RMS Displacement 0.029172 0.001200 NO Predicted change in Energy=-5.406418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456685 -1.480808 -0.597419 2 1 0 -1.616284 -1.550226 -1.673418 3 1 0 -0.515581 -1.967415 -0.360310 4 1 0 -2.262077 -2.010097 -0.089470 5 6 0 -1.459962 -0.018518 -0.175131 6 6 0 -0.280984 0.783491 -0.785727 7 1 0 -0.493049 1.844598 -0.660628 8 1 0 -0.226538 0.575653 -1.857262 9 6 0 1.050903 0.486560 -0.140009 10 1 0 0.617471 -0.009604 1.004520 11 6 0 1.959394 1.647645 0.164075 12 1 0 1.440059 2.358089 0.804915 13 1 0 2.863052 1.315379 0.667505 14 1 0 2.241699 2.154797 -0.763005 15 6 0 -2.781446 0.647863 -0.518955 16 1 0 -2.815786 1.661625 -0.121362 17 1 0 -2.902837 0.693599 -1.600841 18 1 0 -3.612035 0.081056 -0.100800 19 8 0 -1.359868 0.121864 1.247573 20 8 0 -0.225083 -0.526093 1.711224 21 1 0 2.394084 -1.785745 0.374438 22 8 0 1.636271 -0.572532 -0.828982 23 8 0 2.773204 -1.046362 -0.114852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089983 0.000000 3 H 1.085672 1.763476 0.000000 4 H 1.089410 1.771276 1.767886 0.000000 5 C 1.522048 2.148355 2.173556 2.148747 0.000000 6 C 2.558278 2.831476 2.793474 3.494801 1.551140 7 H 3.462790 3.716481 3.823891 4.279528 2.154491 8 H 2.707305 2.546479 2.965065 3.735587 2.168857 9 C 3.219900 3.689678 2.919657 4.148697 2.561402 10 H 3.005457 3.812418 2.641892 3.672953 2.389013 11 C 4.694326 5.136948 4.412385 5.591438 3.818790 12 H 5.009471 5.546015 4.887971 5.795410 3.875419 13 H 5.298945 5.809996 4.821649 6.156196 4.601930 14 H 5.188746 5.425871 4.975680 6.171223 4.332573 15 C 2.508463 2.742622 3.463955 2.742071 1.519407 16 H 3.456686 3.763465 4.303251 3.713376 2.159637 17 H 2.797545 2.587515 3.784033 3.163035 2.149802 18 H 2.707690 3.019475 3.721774 2.489064 2.155658 19 O 2.445798 3.375474 2.768247 2.673373 1.433113 20 O 2.785347 3.800011 2.540285 3.097436 2.311037 21 H 3.983205 4.509128 3.006495 4.684590 4.275370 22 O 3.231867 3.499725 2.606879 4.220259 3.212648 23 O 4.279436 4.685148 3.424134 5.126742 4.356580 6 7 8 9 10 6 C 0.000000 7 H 1.089298 0.000000 8 H 1.092862 1.764421 0.000000 9 C 1.509650 2.121108 2.142137 0.000000 10 H 2.154346 2.728376 3.040505 1.320602 0.000000 11 C 2.582282 2.594880 3.164375 1.505305 2.292069 12 H 2.823382 2.479595 3.611344 2.132357 2.514451 13 H 3.504247 3.647934 4.057981 2.150094 2.629029 14 H 2.871398 2.754188 3.127824 2.142227 3.232166 15 C 2.518307 2.586312 2.885105 3.854415 3.782310 16 H 2.763643 2.391526 3.301043 4.041338 3.980938 17 H 2.747108 2.831232 2.691140 4.220065 4.435647 18 H 3.472527 3.626509 3.845956 4.680701 4.372490 19 O 2.395005 2.713010 3.336220 2.805388 1.996554 20 O 2.820089 3.364174 3.734694 2.465901 1.214943 21 H 3.886251 4.752504 4.174248 2.689268 2.589988 22 O 2.348730 3.225656 2.417798 1.392484 2.171767 23 O 3.623051 4.395899 3.829540 2.305819 2.641031 11 12 13 14 15 11 C 0.000000 12 H 1.088630 0.000000 13 H 1.086480 1.769473 0.000000 14 H 1.093790 1.772662 1.771175 0.000000 15 C 4.893022 4.743269 5.806343 5.249990 0.000000 16 H 4.783724 4.410812 5.743814 5.121824 1.089484 17 H 5.259888 5.236308 6.227156 5.413253 1.089635 18 H 5.793547 5.615056 6.636309 6.245408 1.089037 19 O 3.810443 3.610573 4.426512 4.598535 2.327699 20 O 3.448296 3.451463 3.743921 4.403861 3.589827 21 H 3.467186 4.273972 3.150046 4.104250 5.788498 22 O 2.453519 3.361049 2.703455 2.794498 4.593658 23 O 2.828032 3.770084 2.489573 3.309081 5.821325 16 17 18 19 20 16 H 0.000000 17 H 1.770172 0.000000 18 H 1.769925 1.768698 0.000000 19 O 2.522806 3.289544 2.625269 0.000000 20 O 3.854378 4.430326 3.888896 1.386563 0.000000 21 H 6.266812 6.173026 6.307477 4.300406 3.199024 22 O 5.031202 4.775181 5.338740 3.710945 3.149514 23 O 6.210479 6.119891 6.484022 4.505911 3.548937 21 22 23 21 H 0.000000 22 O 1.869329 0.000000 23 O 0.964274 1.423768 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455438 -1.472943 -0.596699 2 1 0 -1.613987 -1.538700 -1.673082 3 1 0 -0.514781 -1.960745 -0.360272 4 1 0 -2.261565 -2.003576 -0.091326 5 6 0 -1.458511 -0.012069 -0.169536 6 6 0 -0.278577 0.791463 -0.776271 7 1 0 -0.490311 1.852239 -0.647844 8 1 0 -0.223145 0.587179 -1.848439 9 6 0 1.052534 0.491803 -0.130214 10 1 0 0.617742 -0.007989 1.012218 11 6 0 1.961218 1.651475 0.178653 12 1 0 1.441545 2.360000 0.821340 13 1 0 2.864228 1.317139 0.681876 14 1 0 2.244670 2.161595 -0.746447 15 6 0 -2.779363 0.656027 -0.512458 16 1 0 -2.813667 1.668472 -0.111518 17 1 0 -2.899649 0.705426 -1.594306 18 1 0 -3.610614 0.088187 -0.097029 19 8 0 -1.359783 0.123522 1.253728 20 8 0 -0.225742 -0.526470 1.716350 21 1 0 2.394224 -1.782786 0.377992 22 8 0 1.638138 -0.565236 -0.822131 23 8 0 2.774151 -1.041939 -0.108448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0665344 0.8850895 0.8502777 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.2990604923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.2834101477 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.79D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.019532 0.002672 -0.002216 Ang= 2.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148169531 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015540 0.000023465 0.000028550 2 1 -0.000012664 -0.000007404 -0.000003372 3 1 -0.000022480 -0.000021326 0.000002312 4 1 0.000014523 -0.000009712 0.000019500 5 6 0.000012202 -0.000000078 0.000002329 6 6 0.000127458 -0.000039591 -0.000052634 7 1 0.000002741 -0.000009709 0.000037316 8 1 -0.000018824 0.000040037 -0.000022051 9 6 -0.000049621 0.000154443 0.000059333 10 1 0.000109336 -0.000031499 -0.000010988 11 6 0.000015049 -0.000042233 0.000017858 12 1 0.000010233 -0.000004526 0.000029028 13 1 0.000008908 0.000009997 -0.000041932 14 1 -0.000030296 0.000024554 -0.000008573 15 6 0.000006425 -0.000004741 -0.000009293 16 1 -0.000007654 -0.000006696 0.000016039 17 1 0.000004139 0.000011689 -0.000005497 18 1 -0.000007177 -0.000010532 -0.000008128 19 8 0.000070656 -0.000024022 0.000010869 20 8 -0.000089581 0.000024572 -0.000096527 21 1 -0.000046900 -0.000042442 -0.000024726 22 8 0.000339806 -0.000400163 0.000261762 23 8 -0.000451819 0.000365918 -0.000201174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451819 RMS 0.000109656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618566 RMS 0.000087850 Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17729 0.00140 0.00237 0.00258 0.00335 Eigenvalues --- 0.00822 0.01141 0.01674 0.02814 0.03519 Eigenvalues --- 0.03728 0.04141 0.04322 0.04430 0.04464 Eigenvalues --- 0.04541 0.04744 0.05605 0.05647 0.07308 Eigenvalues --- 0.07434 0.07733 0.10591 0.11558 0.12024 Eigenvalues --- 0.12083 0.12388 0.13137 0.13934 0.14203 Eigenvalues --- 0.14549 0.14854 0.15308 0.16658 0.17617 Eigenvalues --- 0.18761 0.19014 0.21868 0.22717 0.23430 Eigenvalues --- 0.25644 0.26305 0.27620 0.27810 0.29342 Eigenvalues --- 0.31112 0.31558 0.32101 0.32414 0.32977 Eigenvalues --- 0.33095 0.33155 0.33284 0.33413 0.33604 Eigenvalues --- 0.33771 0.34267 0.34561 0.42364 0.48221 Eigenvalues --- 0.61422 0.72146 1.39691 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94372 0.15383 0.09843 -0.08822 0.07291 D44 A34 D33 A18 D41 1 -0.06758 0.06005 0.05709 -0.04915 0.04880 RFO step: Lambda0=9.543955191D-08 Lambda=-6.75817466D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00556547 RMS(Int)= 0.00002207 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00001 0.00000 0.00004 0.00004 2.05981 R2 2.05162 -0.00001 0.00000 -0.00008 -0.00008 2.05154 R3 2.05869 0.00000 0.00000 0.00002 0.00002 2.05871 R4 2.87625 0.00000 0.00000 -0.00003 -0.00003 2.87623 R5 2.93123 -0.00006 0.00000 -0.00010 -0.00010 2.93113 R6 2.87126 0.00000 0.00000 0.00006 0.00006 2.87132 R7 2.70819 -0.00009 0.00000 0.00006 0.00006 2.70825 R8 2.05847 -0.00001 0.00000 0.00007 0.00007 2.05854 R9 2.06521 0.00001 0.00000 0.00010 0.00010 2.06531 R10 2.85282 -0.00015 0.00000 -0.00063 -0.00063 2.85219 R11 2.84461 -0.00001 0.00000 -0.00010 -0.00010 2.84452 R12 2.63141 -0.00003 0.00000 0.00029 0.00029 2.63171 R13 2.29591 0.00007 0.00000 -0.00054 -0.00054 2.29537 R14 2.05721 0.00001 0.00000 0.00009 0.00009 2.05730 R15 2.05315 -0.00001 0.00000 -0.00008 -0.00008 2.05307 R16 2.06696 0.00001 0.00000 0.00007 0.00007 2.06703 R17 2.05883 0.00000 0.00000 0.00002 0.00002 2.05884 R18 2.05911 0.00001 0.00000 0.00002 0.00002 2.05914 R19 2.05798 0.00001 0.00000 0.00002 0.00002 2.05800 R20 2.62022 -0.00002 0.00000 -0.00016 -0.00016 2.62006 R21 1.82221 0.00004 0.00000 0.00009 0.00009 1.82231 R22 2.69053 -0.00062 0.00000 -0.00172 -0.00172 2.68881 A1 1.89018 -0.00001 0.00000 -0.00002 -0.00002 1.89016 A2 1.89767 0.00000 0.00000 -0.00005 -0.00005 1.89763 A3 1.91215 0.00001 0.00000 0.00009 0.00009 1.91224 A4 1.89785 -0.00003 0.00000 -0.00013 -0.00013 1.89772 A5 1.95183 0.00003 0.00000 0.00040 0.00040 1.95223 A6 1.91327 -0.00001 0.00000 -0.00030 -0.00030 1.91297 A7 1.96697 0.00007 0.00000 0.00081 0.00081 1.96779 A8 1.93955 -0.00004 0.00000 -0.00016 -0.00016 1.93939 A9 1.94915 -0.00004 0.00000 -0.00023 -0.00023 1.94892 A10 1.92327 0.00000 0.00000 -0.00009 -0.00009 1.92318 A11 1.86194 -0.00007 0.00000 -0.00044 -0.00044 1.86150 A12 1.81567 0.00008 0.00000 0.00003 0.00003 1.81569 A13 1.88650 0.00008 0.00000 -0.00051 -0.00051 1.88599 A14 1.90233 0.00003 0.00000 0.00057 0.00057 1.90291 A15 1.98286 -0.00021 0.00000 -0.00007 -0.00007 1.98279 A16 1.88342 -0.00003 0.00000 -0.00013 -0.00013 1.88329 A17 1.89045 0.00000 0.00000 -0.00059 -0.00059 1.88985 A18 1.91561 0.00013 0.00000 0.00069 0.00069 1.91630 A19 2.05686 -0.00002 0.00000 -0.00020 -0.00020 2.05667 A20 1.88477 0.00000 0.00000 0.00055 0.00055 1.88532 A21 2.01850 0.00005 0.00000 0.00015 0.00015 2.01865 A22 1.91174 0.00001 0.00000 0.00030 0.00030 1.91203 A23 1.93873 0.00002 0.00000 -0.00017 -0.00017 1.93856 A24 1.92004 -0.00001 0.00000 0.00001 0.00001 1.92005 A25 1.90032 0.00000 0.00000 0.00004 0.00004 1.90036 A26 1.89598 0.00000 0.00000 -0.00047 -0.00047 1.89551 A27 1.89638 0.00000 0.00000 0.00028 0.00028 1.89667 A28 1.93150 0.00000 0.00000 -0.00016 -0.00016 1.93134 A29 1.91769 0.00000 0.00000 0.00002 0.00002 1.91771 A30 1.92643 0.00000 0.00000 0.00019 0.00019 1.92661 A31 1.89629 0.00000 0.00000 0.00000 0.00000 1.89628 A32 1.89666 0.00000 0.00000 -0.00002 -0.00002 1.89665 A33 1.89454 0.00000 0.00000 -0.00002 -0.00002 1.89451 A34 1.92127 -0.00016 0.00000 -0.00012 -0.00012 1.92116 A35 1.74609 0.00021 0.00000 0.00042 0.00042 1.74651 A36 1.91839 -0.00036 0.00000 -0.00096 -0.00096 1.91743 A37 1.76780 -0.00008 0.00000 -0.00010 -0.00010 1.76770 D1 -1.12663 -0.00004 0.00000 -0.00251 -0.00251 -1.12913 D2 1.04195 -0.00002 0.00000 -0.00214 -0.00214 1.03982 D3 3.06089 0.00003 0.00000 -0.00235 -0.00235 3.05854 D4 0.96923 -0.00003 0.00000 -0.00221 -0.00221 0.96702 D5 3.13781 0.00000 0.00000 -0.00184 -0.00184 3.13597 D6 -1.12644 0.00005 0.00000 -0.00205 -0.00205 -1.12849 D7 3.07549 -0.00004 0.00000 -0.00232 -0.00232 3.07317 D8 -1.03911 -0.00002 0.00000 -0.00195 -0.00195 -1.04106 D9 0.97982 0.00003 0.00000 -0.00216 -0.00216 0.97766 D10 2.88547 0.00002 0.00000 0.00259 0.00259 2.88806 D11 0.84273 -0.00001 0.00000 0.00271 0.00271 0.84543 D12 -1.29923 -0.00006 0.00000 0.00144 0.00144 -1.29779 D13 0.70796 0.00002 0.00000 0.00226 0.00226 0.71023 D14 -1.33478 -0.00001 0.00000 0.00239 0.00239 -1.33240 D15 2.80644 -0.00006 0.00000 0.00112 0.00112 2.80756 D16 -1.25251 -0.00003 0.00000 0.00251 0.00251 -1.25000 D17 2.98794 -0.00006 0.00000 0.00263 0.00263 2.99056 D18 0.84598 -0.00011 0.00000 0.00136 0.00136 0.84734 D19 3.03795 -0.00004 0.00000 -0.00443 -0.00443 3.03352 D20 -1.15110 -0.00004 0.00000 -0.00453 -0.00453 -1.15562 D21 0.93767 -0.00004 0.00000 -0.00443 -0.00443 0.93324 D22 -1.05209 0.00002 0.00000 -0.00356 -0.00356 -1.05565 D23 1.04205 0.00003 0.00000 -0.00366 -0.00366 1.03839 D24 3.13082 0.00003 0.00000 -0.00356 -0.00356 3.12726 D25 0.93806 -0.00002 0.00000 -0.00409 -0.00409 0.93397 D26 3.03220 -0.00002 0.00000 -0.00419 -0.00419 3.02801 D27 -1.16222 -0.00002 0.00000 -0.00409 -0.00409 -1.16631 D28 0.98190 -0.00003 0.00000 0.00081 0.00081 0.98271 D29 -1.17440 -0.00005 0.00000 0.00024 0.00024 -1.17417 D30 3.07530 -0.00005 0.00000 0.00051 0.00051 3.07582 D31 -2.38821 -0.00002 0.00000 -0.00525 -0.00525 -2.39346 D32 1.56774 -0.00007 0.00000 -0.00585 -0.00585 1.56189 D33 -0.29196 -0.00005 0.00000 -0.00635 -0.00635 -0.29831 D34 -2.61919 -0.00010 0.00000 -0.00695 -0.00695 -2.62614 D35 1.76034 -0.00001 0.00000 -0.00646 -0.00646 1.75388 D36 -0.56689 -0.00006 0.00000 -0.00706 -0.00706 -0.57395 D37 0.99510 0.00001 0.00000 0.01236 0.01236 1.00746 D38 3.09499 0.00002 0.00000 0.01249 0.01249 3.10749 D39 -1.08776 0.00002 0.00000 0.01274 0.01274 -1.07502 D40 -3.02121 0.00004 0.00000 0.01317 0.01317 -3.00803 D41 -0.92131 0.00005 0.00000 0.01330 0.01330 -0.90801 D42 1.17912 0.00005 0.00000 0.01355 0.01355 1.19267 D43 -2.95861 0.00001 0.00000 0.00291 0.00291 -2.95570 D44 0.97726 0.00000 0.00000 0.00251 0.00251 0.97977 D45 0.93758 -0.00004 0.00000 0.00142 0.00142 0.93900 D46 1.67967 0.00006 0.00000 0.00367 0.00367 1.68334 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.027287 0.001800 NO RMS Displacement 0.005565 0.001200 NO Predicted change in Energy=-3.336519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454959 -1.480959 -0.598497 2 1 0 -1.616302 -1.550305 -1.674262 3 1 0 -0.513114 -1.966857 -0.363076 4 1 0 -2.259011 -2.011154 -0.089349 5 6 0 -1.459407 -0.018837 -0.175689 6 6 0 -0.280925 0.785109 -0.784561 7 1 0 -0.493655 1.845726 -0.656158 8 1 0 -0.226497 0.580741 -1.856817 9 6 0 1.050727 0.487836 -0.139301 10 1 0 0.617757 -0.006867 1.006287 11 6 0 1.961118 1.648414 0.160760 12 1 0 1.447988 2.355520 0.810311 13 1 0 2.870257 1.314582 0.653065 14 1 0 2.232960 2.160455 -0.766803 15 6 0 -2.781347 0.646546 -0.519832 16 1 0 -2.818332 1.658569 -0.118045 17 1 0 -2.900278 0.696653 -1.601811 18 1 0 -3.611993 0.076606 -0.106048 19 8 0 -1.360169 0.120776 1.247182 20 8 0 -0.224707 -0.525863 1.710763 21 1 0 2.386149 -1.788211 0.380419 22 8 0 1.634121 -0.574662 -0.825008 23 8 0 2.767543 -1.048999 -0.107456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090005 0.000000 3 H 1.085630 1.763448 0.000000 4 H 1.089421 1.771273 1.767780 0.000000 5 C 1.522035 2.148425 2.173792 2.148523 0.000000 6 C 2.558915 2.833542 2.793722 3.495030 1.551088 7 H 3.463274 3.718857 3.823881 4.279401 2.154094 8 H 2.709815 2.550733 2.967097 3.738044 2.169274 9 C 3.219546 3.690957 2.919108 4.147507 2.561018 10 H 3.007396 3.815569 2.644917 3.673333 2.389942 11 C 4.694574 5.137805 4.412076 5.591465 3.820067 12 H 5.013025 5.551437 4.889346 5.798196 3.881071 13 H 5.299901 5.809754 4.821575 6.158010 4.605521 14 H 5.185458 5.423103 4.973794 6.167583 4.328083 15 C 2.508340 2.741567 3.464005 2.742539 1.519438 16 H 3.456336 3.763450 4.303230 3.712214 2.159558 17 H 2.799568 2.588950 3.785143 3.167173 2.149851 18 H 2.705793 3.014783 3.720868 2.487887 2.155827 19 O 2.445623 3.375344 2.769232 2.671957 1.433144 20 O 2.785392 3.800580 2.541742 3.095946 2.310901 21 H 3.975775 4.505322 2.998404 4.674174 4.269455 22 O 3.227243 3.498337 2.600424 4.214402 3.209434 23 O 4.272849 4.682338 3.416214 5.117843 4.351207 6 7 8 9 10 6 C 0.000000 7 H 1.089334 0.000000 8 H 1.092914 1.764409 0.000000 9 C 1.509314 2.120406 2.142380 0.000000 10 H 2.154529 2.725998 3.042271 1.320820 0.000000 11 C 2.581798 2.594647 3.161677 1.505254 2.293358 12 H 2.828241 2.486041 3.614874 2.132563 2.511686 13 H 3.503863 3.648573 4.053137 2.149894 2.635289 14 H 2.865573 2.746949 3.119705 2.142216 3.232649 15 C 2.518212 2.586532 2.884287 3.854190 3.782842 16 H 2.765070 2.393474 3.301916 4.042361 3.980516 17 H 2.745311 2.829569 2.688414 4.218173 4.435503 18 H 3.472517 3.627181 3.844597 4.680938 4.374362 19 O 2.394595 2.710904 3.336403 2.805260 1.996625 20 O 2.819300 3.361411 3.735264 2.465168 1.214656 21 H 3.884899 4.751133 4.176491 2.689582 2.586911 22 O 2.349045 3.227107 2.421050 1.392639 2.170030 23 O 3.621544 4.394988 3.831527 2.304416 2.635914 11 12 13 14 15 11 C 0.000000 12 H 1.088677 0.000000 13 H 1.086436 1.769499 0.000000 14 H 1.093827 1.772434 1.771349 0.000000 15 C 4.894682 4.751542 5.810558 5.243681 0.000000 16 H 4.787585 4.421434 5.750912 5.117453 1.089492 17 H 5.257915 5.241908 6.226185 5.402785 1.089648 18 H 5.796666 5.624640 6.642922 6.240393 1.089047 19 O 3.813782 3.615340 4.435611 4.596412 2.327772 20 O 3.450771 3.451245 3.752967 4.403949 3.589778 21 H 3.469769 4.270300 3.152146 4.114797 5.782863 22 O 2.453718 3.360786 2.698514 2.800511 4.591387 23 O 2.828127 3.764874 2.485047 3.319807 5.816795 16 17 18 19 20 16 H 0.000000 17 H 1.770186 0.000000 18 H 1.769929 1.768701 0.000000 19 O 2.520891 3.289427 2.627526 0.000000 20 O 3.852684 4.430166 3.890691 1.386479 0.000000 21 H 6.262219 6.168476 6.300151 4.293065 3.190596 22 O 5.031049 4.772886 5.335051 3.707206 3.144480 23 O 6.207499 6.115930 6.478077 4.499047 3.540219 21 22 23 21 H 0.000000 22 O 1.868503 0.000000 23 O 0.964323 1.422858 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454386 -1.469097 -0.604637 2 1 0 -1.615928 -1.528987 -1.680941 3 1 0 -0.512857 -1.957694 -0.373579 4 1 0 -2.258748 -2.003117 -0.099995 5 6 0 -1.457729 -0.010697 -0.169153 6 6 0 -0.278756 0.797662 -0.771193 7 1 0 -0.490709 1.857275 -0.633558 8 1 0 -0.224623 0.602570 -1.845190 9 6 0 1.052772 0.493846 -0.128730 10 1 0 0.619606 -0.010473 1.012583 11 6 0 1.964034 1.651125 0.181263 12 1 0 1.451501 2.352933 0.837001 13 1 0 2.873003 1.312382 0.670521 14 1 0 2.236116 2.171005 -0.741860 15 6 0 -2.779240 0.658593 -0.507317 16 1 0 -2.815445 1.667116 -0.096755 17 1 0 -2.898285 0.718175 -1.588803 18 1 0 -3.610237 0.085676 -0.098375 19 8 0 -1.358195 0.116488 1.254862 20 8 0 -0.223132 -0.534962 1.712649 21 1 0 2.386636 -1.787580 0.371021 22 8 0 1.635310 -0.563076 -0.823718 23 8 0 2.768492 -1.044434 -0.110474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0660756 0.8863857 0.8509314 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.4381762877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.4225237874 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.79D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002363 -0.000302 0.000261 Ang= -0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148172908 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000299 0.000001007 -0.000003309 2 1 -0.000001426 0.000001323 0.000000728 3 1 0.000005674 0.000005926 0.000004075 4 1 0.000002728 0.000000932 0.000001485 5 6 -0.000007031 -0.000000833 0.000014273 6 6 0.000014394 0.000006916 -0.000001183 7 1 -0.000001814 -0.000003881 0.000001240 8 1 0.000000496 -0.000001613 0.000001267 9 6 -0.000013253 0.000009002 0.000017042 10 1 0.000038022 0.000008799 -0.000022001 11 6 -0.000002103 0.000002944 -0.000011707 12 1 -0.000000189 -0.000001695 -0.000003524 13 1 -0.000002165 0.000000745 0.000002667 14 1 0.000002433 -0.000002673 0.000001531 15 6 0.000000512 -0.000000235 -0.000003376 16 1 0.000000430 -0.000002625 0.000000061 17 1 0.000000269 -0.000000740 0.000002413 18 1 0.000001471 0.000000469 0.000000691 19 8 0.000022504 -0.000003518 -0.000001136 20 8 -0.000040934 -0.000012596 -0.000002741 21 1 0.000012736 0.000005347 -0.000009945 22 8 0.000003012 -0.000021318 0.000010044 23 8 -0.000035467 0.000008315 0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040934 RMS 0.000010745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047208 RMS 0.000011874 Search for a saddle point. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17719 0.00140 0.00257 0.00279 0.00333 Eigenvalues --- 0.00819 0.01127 0.01683 0.02812 0.03521 Eigenvalues --- 0.03730 0.04142 0.04321 0.04430 0.04464 Eigenvalues --- 0.04541 0.04744 0.05605 0.05647 0.07308 Eigenvalues --- 0.07435 0.07732 0.10592 0.11558 0.12025 Eigenvalues --- 0.12083 0.12388 0.13136 0.13934 0.14203 Eigenvalues --- 0.14550 0.14854 0.15309 0.16661 0.17609 Eigenvalues --- 0.18761 0.19015 0.21870 0.22717 0.23438 Eigenvalues --- 0.25644 0.26308 0.27622 0.27834 0.29353 Eigenvalues --- 0.31128 0.31566 0.32109 0.32419 0.32977 Eigenvalues --- 0.33095 0.33155 0.33283 0.33413 0.33607 Eigenvalues --- 0.33771 0.34265 0.34562 0.42406 0.48219 Eigenvalues --- 0.61402 0.72141 1.39791 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94388 0.15354 0.09811 -0.08814 0.07301 D44 A34 D33 A18 A19 1 -0.06768 0.05998 0.05786 -0.04922 0.04881 RFO step: Lambda0=1.754864884D-08 Lambda=-8.54086996D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048588 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R2 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.87623 -0.00001 0.00000 -0.00001 -0.00001 2.87622 R5 2.93113 -0.00002 0.00000 0.00001 0.00001 2.93114 R6 2.87132 0.00000 0.00000 -0.00002 -0.00002 2.87131 R7 2.70825 -0.00003 0.00000 -0.00006 -0.00006 2.70819 R8 2.05854 0.00000 0.00000 -0.00001 -0.00001 2.05853 R9 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R10 2.85219 -0.00003 0.00000 -0.00007 -0.00007 2.85212 R11 2.84452 0.00000 0.00000 -0.00004 -0.00004 2.84448 R12 2.63171 0.00000 0.00000 0.00001 0.00001 2.63171 R13 2.29537 0.00004 0.00000 -0.00028 -0.00028 2.29509 R14 2.05730 0.00000 0.00000 -0.00001 -0.00001 2.05729 R15 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R16 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 R17 2.05884 0.00000 0.00000 -0.00001 -0.00001 2.05884 R18 2.05914 0.00000 0.00000 -0.00001 -0.00001 2.05913 R19 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R20 2.62006 -0.00001 0.00000 -0.00001 -0.00001 2.62005 R21 1.82231 -0.00001 0.00000 -0.00004 -0.00004 1.82227 R22 2.68881 -0.00003 0.00000 -0.00011 -0.00011 2.68870 A1 1.89016 0.00001 0.00000 0.00004 0.00004 1.89020 A2 1.89763 0.00000 0.00000 0.00002 0.00002 1.89765 A3 1.91224 0.00000 0.00000 0.00001 0.00001 1.91224 A4 1.89772 0.00000 0.00000 0.00001 0.00001 1.89773 A5 1.95223 -0.00001 0.00000 -0.00007 -0.00007 1.95216 A6 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A7 1.96779 0.00000 0.00000 -0.00005 -0.00005 1.96773 A8 1.93939 0.00000 0.00000 0.00001 0.00001 1.93939 A9 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94891 A10 1.92318 0.00000 0.00000 0.00001 0.00001 1.92319 A11 1.86150 -0.00001 0.00000 0.00000 0.00000 1.86150 A12 1.81569 0.00001 0.00000 0.00006 0.00006 1.81575 A13 1.88599 0.00002 0.00000 -0.00001 -0.00001 1.88599 A14 1.90291 0.00001 0.00000 0.00000 0.00000 1.90291 A15 1.98279 -0.00005 0.00000 -0.00003 -0.00003 1.98276 A16 1.88329 0.00000 0.00000 0.00002 0.00002 1.88331 A17 1.88985 0.00001 0.00000 0.00002 0.00002 1.88987 A18 1.91630 0.00002 0.00000 0.00000 0.00000 1.91630 A19 2.05667 0.00000 0.00000 0.00003 0.00003 2.05670 A20 1.88532 0.00000 0.00000 -0.00001 -0.00001 1.88532 A21 2.01865 0.00001 0.00000 0.00002 0.00002 2.01866 A22 1.91203 0.00000 0.00000 -0.00003 -0.00003 1.91200 A23 1.93856 0.00000 0.00000 0.00005 0.00005 1.93860 A24 1.92005 0.00000 0.00000 0.00000 0.00000 1.92005 A25 1.90036 0.00000 0.00000 -0.00002 -0.00002 1.90034 A26 1.89551 0.00000 0.00000 0.00002 0.00002 1.89554 A27 1.89667 0.00000 0.00000 -0.00002 -0.00002 1.89664 A28 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A29 1.91771 0.00000 0.00000 0.00000 0.00000 1.91771 A30 1.92661 0.00000 0.00000 -0.00001 -0.00001 1.92661 A31 1.89628 0.00000 0.00000 0.00001 0.00001 1.89629 A32 1.89665 0.00000 0.00000 0.00000 0.00000 1.89664 A33 1.89451 0.00000 0.00000 0.00000 0.00000 1.89452 A34 1.92116 -0.00005 0.00000 -0.00004 -0.00004 1.92111 A35 1.74651 0.00003 0.00000 0.00002 0.00002 1.74653 A36 1.91743 -0.00002 0.00000 -0.00006 -0.00006 1.91736 A37 1.76770 0.00001 0.00000 0.00003 0.00003 1.76774 D1 -1.12913 -0.00001 0.00000 -0.00020 -0.00020 -1.12934 D2 1.03982 0.00000 0.00000 -0.00022 -0.00022 1.03959 D3 3.05854 0.00001 0.00000 -0.00016 -0.00016 3.05838 D4 0.96702 -0.00001 0.00000 -0.00020 -0.00020 0.96682 D5 3.13597 0.00000 0.00000 -0.00021 -0.00021 3.13575 D6 -1.12849 0.00001 0.00000 -0.00015 -0.00015 -1.12864 D7 3.07317 -0.00001 0.00000 -0.00024 -0.00024 3.07294 D8 -1.04106 -0.00001 0.00000 -0.00025 -0.00025 -1.04132 D9 0.97766 0.00001 0.00000 -0.00019 -0.00019 0.97747 D10 2.88806 0.00000 0.00000 0.00007 0.00007 2.88813 D11 0.84543 0.00000 0.00000 0.00006 0.00006 0.84549 D12 -1.29779 0.00000 0.00000 0.00007 0.00007 -1.29772 D13 0.71023 0.00000 0.00000 0.00009 0.00009 0.71032 D14 -1.33240 -0.00001 0.00000 0.00008 0.00008 -1.33232 D15 2.80756 -0.00001 0.00000 0.00009 0.00009 2.80766 D16 -1.25000 -0.00001 0.00000 0.00003 0.00003 -1.24997 D17 2.99056 -0.00002 0.00000 0.00001 0.00001 2.99057 D18 0.84734 -0.00002 0.00000 0.00003 0.00003 0.84736 D19 3.03352 0.00000 0.00000 -0.00005 -0.00005 3.03347 D20 -1.15562 0.00000 0.00000 -0.00004 -0.00004 -1.15567 D21 0.93324 0.00000 0.00000 -0.00005 -0.00005 0.93320 D22 -1.05565 0.00000 0.00000 -0.00010 -0.00010 -1.05576 D23 1.03839 0.00000 0.00000 -0.00010 -0.00010 1.03829 D24 3.12726 0.00000 0.00000 -0.00010 -0.00010 3.12716 D25 0.93397 0.00000 0.00000 -0.00008 -0.00008 0.93389 D26 3.02801 0.00000 0.00000 -0.00007 -0.00007 3.02794 D27 -1.16631 0.00000 0.00000 -0.00007 -0.00007 -1.16638 D28 0.98271 -0.00002 0.00000 -0.00017 -0.00017 0.98254 D29 -1.17417 0.00000 0.00000 -0.00010 -0.00010 -1.17426 D30 3.07582 -0.00001 0.00000 -0.00013 -0.00013 3.07569 D31 -2.39346 -0.00001 0.00000 -0.00047 -0.00047 -2.39393 D32 1.56189 -0.00001 0.00000 -0.00051 -0.00051 1.56138 D33 -0.29831 -0.00001 0.00000 -0.00048 -0.00048 -0.29879 D34 -2.62614 -0.00002 0.00000 -0.00053 -0.00053 -2.62667 D35 1.75388 0.00000 0.00000 -0.00045 -0.00045 1.75343 D36 -0.57395 0.00000 0.00000 -0.00049 -0.00049 -0.57444 D37 1.00746 0.00000 0.00000 -0.00102 -0.00102 1.00644 D38 3.10749 0.00000 0.00000 -0.00103 -0.00103 3.10646 D39 -1.07502 0.00000 0.00000 -0.00103 -0.00103 -1.07605 D40 -3.00803 0.00000 0.00000 -0.00098 -0.00098 -3.00902 D41 -0.90801 0.00000 0.00000 -0.00100 -0.00100 -0.90901 D42 1.19267 0.00000 0.00000 -0.00099 -0.00099 1.19168 D43 -2.95570 0.00000 0.00000 -0.00038 -0.00038 -2.95608 D44 0.97977 0.00000 0.00000 -0.00043 -0.00043 0.97934 D45 0.93900 -0.00001 0.00000 0.00037 0.00037 0.93937 D46 1.68334 0.00001 0.00000 0.00142 0.00142 1.68476 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002265 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-3.393002D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454828 -1.480870 -0.598621 2 1 0 -1.616322 -1.550115 -1.674369 3 1 0 -0.512843 -1.966573 -0.363367 4 1 0 -2.258692 -2.011269 -0.089395 5 6 0 -1.459458 -0.018805 -0.175633 6 6 0 -0.281009 0.785286 -0.784389 7 1 0 -0.493790 1.845865 -0.655822 8 1 0 -0.226567 0.581067 -1.856675 9 6 0 1.050605 0.487949 -0.139167 10 1 0 0.617641 -0.006833 1.006662 11 6 0 1.961239 1.648401 0.160541 12 1 0 1.447905 2.356248 0.809113 13 1 0 2.869902 1.314677 0.653797 14 1 0 2.233959 2.159529 -0.767266 15 6 0 -2.781436 0.646485 -0.519770 16 1 0 -2.818570 1.658433 -0.117813 17 1 0 -2.900282 0.696757 -1.601747 18 1 0 -3.612049 0.076381 -0.106145 19 8 0 -1.360237 0.120626 1.247228 20 8 0 -0.224801 -0.526131 1.710687 21 1 0 2.386474 -1.788609 0.380101 22 8 0 1.633727 -0.574866 -0.824619 23 8 0 2.767355 -1.048815 -0.107252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090004 0.000000 3 H 1.085628 1.763471 0.000000 4 H 1.089418 1.771284 1.767780 0.000000 5 C 1.522030 2.148425 2.173735 2.148517 0.000000 6 C 2.558871 2.833588 2.793516 3.494992 1.551093 7 H 3.463240 3.718898 3.823687 4.279393 2.154087 8 H 2.709780 2.550802 2.966883 3.738050 2.169279 9 C 3.219400 3.690941 2.918786 4.147290 2.560966 10 H 3.007465 3.815788 2.644911 3.673200 2.390043 11 C 4.694484 5.137737 4.411757 5.591375 3.820177 12 H 5.013088 5.551292 4.889379 5.798395 3.881154 13 H 5.299709 5.809784 4.821222 6.157655 4.605375 14 H 5.185373 5.423003 4.973205 6.167575 4.328567 15 C 2.508335 2.741468 3.463964 2.742652 1.519430 16 H 3.456326 3.763382 4.303178 3.712274 2.159549 17 H 2.799582 2.588873 3.785073 3.167373 2.149838 18 H 2.705765 3.014588 3.720874 2.487999 2.155814 19 O 2.445587 3.375306 2.769204 2.671846 1.433115 20 O 2.785210 3.800458 2.541562 3.095584 2.310835 21 H 3.975953 4.505564 2.998409 4.674139 4.269923 22 O 3.226622 3.498000 2.599493 4.213637 3.209078 23 O 4.272580 4.682284 3.415783 5.117400 4.351039 6 7 8 9 10 6 C 0.000000 7 H 1.089327 0.000000 8 H 1.092916 1.764418 0.000000 9 C 1.509277 2.120383 2.142352 0.000000 10 H 2.154736 2.726100 3.042534 1.321057 0.000000 11 C 2.581770 2.594726 3.161464 1.505234 2.293682 12 H 2.827776 2.485297 3.614076 2.132516 2.512472 13 H 3.503837 3.648518 4.053242 2.149910 2.635067 14 H 2.865991 2.747984 3.119702 2.142199 3.233021 15 C 2.518219 2.586571 2.884259 3.854158 3.782928 16 H 2.765126 2.393572 3.301944 4.042400 3.980590 17 H 2.745269 2.829564 2.688331 4.218086 4.435608 18 H 3.472518 3.627224 3.844548 4.680899 4.374419 19 O 2.394572 2.710863 3.336379 2.805205 1.996527 20 O 2.819287 3.361411 3.735233 2.465153 1.214509 21 H 3.885414 4.751680 4.176903 2.690149 2.587678 22 O 2.349010 3.227191 2.421160 1.392642 2.169950 23 O 3.621459 4.394902 3.831522 2.304320 2.635868 11 12 13 14 15 11 C 0.000000 12 H 1.088671 0.000000 13 H 1.086435 1.769483 0.000000 14 H 1.093825 1.772442 1.771332 0.000000 15 C 4.894857 4.751478 5.810452 5.244497 0.000000 16 H 4.787917 4.421419 5.750848 5.118685 1.089489 17 H 5.257915 5.241459 6.226100 5.403378 1.089645 18 H 5.796887 5.624822 6.642783 6.241185 1.089046 19 O 3.814077 3.616021 4.435311 4.597124 2.327792 20 O 3.451133 3.452375 3.752703 4.404376 3.589756 21 H 3.470169 4.271394 3.152617 4.114305 5.783316 22 O 2.453716 3.360810 2.698928 2.800086 4.591111 23 O 2.827810 3.764987 2.485116 3.318674 5.816639 16 17 18 19 20 16 H 0.000000 17 H 1.770185 0.000000 18 H 1.769924 1.768700 0.000000 19 O 2.520897 3.289426 2.627591 0.000000 20 O 3.852709 4.430110 3.890674 1.386472 0.000000 21 H 6.262787 6.168837 6.300547 4.293592 3.191092 22 O 5.030919 4.772650 5.334650 3.706762 3.143928 23 O 6.207403 6.115770 6.477874 4.498802 3.539929 21 22 23 21 H 0.000000 22 O 1.868462 0.000000 23 O 0.964302 1.422798 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454239 -1.468730 -0.605317 2 1 0 -1.615963 -1.528116 -1.681620 3 1 0 -0.512574 -1.957238 -0.374631 4 1 0 -2.258411 -2.003121 -0.100773 5 6 0 -1.457715 -0.010550 -0.169112 6 6 0 -0.278772 0.798147 -0.770770 7 1 0 -0.490746 1.857676 -0.632571 8 1 0 -0.224660 0.603601 -1.844870 9 6 0 1.052728 0.493997 -0.128496 10 1 0 0.619589 -0.010815 1.012883 11 6 0 1.964272 1.651016 0.181545 12 1 0 1.451570 2.353343 0.836586 13 1 0 2.872769 1.312169 0.671603 14 1 0 2.237216 2.170319 -0.741645 15 6 0 -2.779257 0.658805 -0.506985 16 1 0 -2.815575 1.667100 -0.095879 17 1 0 -2.898246 0.718955 -1.588442 18 1 0 -3.610223 0.085595 -0.098393 19 8 0 -1.358154 0.115924 1.254935 20 8 0 -0.223121 -0.535841 1.712325 21 1 0 2.386997 -1.788154 0.369915 22 8 0 1.634949 -0.563001 -0.823641 23 8 0 2.768345 -1.044260 -0.110789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0661993 0.8864509 0.8509612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.4505147567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.4348627089 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.79D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 -0.000007 0.000011 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148172940 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000741 -0.000001657 0.000000428 2 1 -0.000000611 0.000000072 0.000000318 3 1 0.000002954 0.000002216 -0.000000647 4 1 -0.000000386 0.000000452 0.000000409 5 6 -0.000001394 -0.000001187 0.000001159 6 6 0.000000252 -0.000000156 0.000000430 7 1 -0.000000361 -0.000000223 -0.000000115 8 1 0.000000043 -0.000000269 0.000000214 9 6 -0.000001840 -0.000007910 0.000001912 10 1 -0.000000024 0.000002903 -0.000003845 11 6 0.000000738 -0.000000751 0.000001776 12 1 0.000000379 -0.000000170 -0.000000636 13 1 0.000000187 0.000000778 -0.000001003 14 1 -0.000000680 -0.000000596 -0.000000907 15 6 0.000000070 0.000000575 0.000000412 16 1 0.000000052 0.000000105 0.000000443 17 1 -0.000000503 -0.000000237 0.000000745 18 1 0.000000297 0.000000122 0.000000984 19 8 -0.000004714 0.000002194 -0.000001493 20 8 0.000009153 0.000001176 -0.000001427 21 1 0.000000228 -0.000001872 -0.000000793 22 8 -0.000009579 0.000006651 -0.000002018 23 8 0.000006482 -0.000002217 0.000003656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009579 RMS 0.000002549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023866 RMS 0.000004669 Search for a saddle point. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17665 0.00131 0.00254 0.00281 0.00301 Eigenvalues --- 0.00770 0.01100 0.01691 0.02828 0.03526 Eigenvalues --- 0.03731 0.04140 0.04325 0.04431 0.04463 Eigenvalues --- 0.04541 0.04741 0.05605 0.05647 0.07306 Eigenvalues --- 0.07434 0.07738 0.10592 0.11557 0.12025 Eigenvalues --- 0.12082 0.12387 0.13135 0.13934 0.14203 Eigenvalues --- 0.14546 0.14854 0.15308 0.16674 0.17620 Eigenvalues --- 0.18760 0.19014 0.21870 0.22715 0.23449 Eigenvalues --- 0.25646 0.26311 0.27622 0.27852 0.29373 Eigenvalues --- 0.31137 0.31579 0.32117 0.32423 0.32977 Eigenvalues --- 0.33095 0.33155 0.33283 0.33412 0.33611 Eigenvalues --- 0.33771 0.34266 0.34562 0.42443 0.48215 Eigenvalues --- 0.61414 0.72130 1.39877 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94406 0.15393 0.09742 -0.08853 0.07309 D44 A34 D33 D41 A19 1 -0.06412 0.05992 0.05991 0.05089 0.04921 RFO step: Lambda0=5.519025376D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012913 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R2 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 R3 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.87622 0.00000 0.00000 0.00000 0.00000 2.87622 R5 2.93114 -0.00001 0.00000 0.00000 0.00000 2.93114 R6 2.87131 0.00000 0.00000 0.00000 0.00000 2.87131 R7 2.70819 -0.00001 0.00000 0.00000 0.00000 2.70819 R8 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R9 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R10 2.85212 0.00000 0.00000 0.00000 0.00000 2.85212 R11 2.84448 0.00000 0.00000 0.00000 0.00000 2.84448 R12 2.63171 0.00000 0.00000 -0.00003 -0.00003 2.63169 R13 2.29509 0.00000 0.00000 -0.00006 -0.00006 2.29503 R14 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R15 2.05307 0.00000 0.00000 0.00000 0.00000 2.05306 R16 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 R17 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R18 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R19 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R20 2.62005 0.00000 0.00000 0.00003 0.00003 2.62008 R21 1.82227 0.00000 0.00000 0.00000 0.00000 1.82227 R22 2.68870 0.00001 0.00000 0.00005 0.00005 2.68875 A1 1.89020 0.00000 0.00000 -0.00001 -0.00001 1.89019 A2 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A3 1.91224 0.00000 0.00000 -0.00001 -0.00001 1.91223 A4 1.89773 0.00000 0.00000 0.00003 0.00003 1.89776 A5 1.95216 0.00000 0.00000 -0.00002 -0.00002 1.95214 A6 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A7 1.96773 0.00000 0.00000 -0.00002 -0.00002 1.96772 A8 1.93939 0.00000 0.00000 0.00001 0.00001 1.93940 A9 1.94891 0.00001 0.00000 0.00001 0.00001 1.94892 A10 1.92319 0.00001 0.00000 0.00001 0.00001 1.92320 A11 1.86150 -0.00001 0.00000 -0.00001 -0.00001 1.86149 A12 1.81575 0.00000 0.00000 0.00000 0.00000 1.81574 A13 1.88599 0.00001 0.00000 0.00000 0.00000 1.88599 A14 1.90291 0.00001 0.00000 0.00001 0.00001 1.90292 A15 1.98276 -0.00002 0.00000 -0.00002 -0.00002 1.98274 A16 1.88331 0.00000 0.00000 0.00000 0.00000 1.88332 A17 1.88987 0.00001 0.00000 0.00001 0.00001 1.88988 A18 1.91630 0.00001 0.00000 0.00000 0.00000 1.91631 A19 2.05670 0.00000 0.00000 0.00002 0.00002 2.05671 A20 1.88532 0.00000 0.00000 0.00000 0.00000 1.88532 A21 2.01866 0.00000 0.00000 0.00000 0.00000 2.01867 A22 1.91200 0.00000 0.00000 0.00000 0.00000 1.91200 A23 1.93860 0.00000 0.00000 0.00001 0.00001 1.93861 A24 1.92005 0.00000 0.00000 -0.00001 -0.00001 1.92004 A25 1.90034 0.00000 0.00000 0.00000 0.00000 1.90034 A26 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A27 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A28 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A29 1.91771 0.00000 0.00000 0.00000 0.00000 1.91771 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A31 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A32 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A33 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A34 1.92111 -0.00002 0.00000 0.00000 0.00000 1.92111 A35 1.74653 -0.00001 0.00000 0.00000 0.00000 1.74653 A36 1.91736 0.00000 0.00000 -0.00001 -0.00001 1.91736 A37 1.76774 0.00000 0.00000 -0.00002 -0.00002 1.76771 D1 -1.12934 -0.00001 0.00000 -0.00024 -0.00024 -1.12958 D2 1.03959 0.00000 0.00000 -0.00024 -0.00024 1.03936 D3 3.05838 0.00001 0.00000 -0.00023 -0.00023 3.05815 D4 0.96682 -0.00001 0.00000 -0.00027 -0.00027 0.96655 D5 3.13575 0.00000 0.00000 -0.00026 -0.00026 3.13549 D6 -1.12864 0.00000 0.00000 -0.00025 -0.00025 -1.12890 D7 3.07294 -0.00001 0.00000 -0.00024 -0.00024 3.07269 D8 -1.04132 0.00000 0.00000 -0.00024 -0.00024 -1.04155 D9 0.97747 0.00000 0.00000 -0.00023 -0.00023 0.97725 D10 2.88813 0.00000 0.00000 0.00008 0.00008 2.88821 D11 0.84549 0.00000 0.00000 0.00007 0.00007 0.84556 D12 -1.29772 0.00000 0.00000 0.00007 0.00007 -1.29765 D13 0.71032 0.00000 0.00000 0.00007 0.00007 0.71039 D14 -1.33232 0.00000 0.00000 0.00006 0.00006 -1.33226 D15 2.80766 0.00000 0.00000 0.00007 0.00007 2.80772 D16 -1.24997 0.00000 0.00000 0.00007 0.00007 -1.24990 D17 2.99057 0.00000 0.00000 0.00006 0.00006 2.99064 D18 0.84736 0.00000 0.00000 0.00007 0.00007 0.84743 D19 3.03347 0.00000 0.00000 0.00000 0.00000 3.03347 D20 -1.15567 0.00000 0.00000 0.00001 0.00001 -1.15566 D21 0.93320 0.00000 0.00000 0.00000 0.00000 0.93320 D22 -1.05576 0.00000 0.00000 -0.00001 -0.00001 -1.05576 D23 1.03829 0.00000 0.00000 0.00000 0.00000 1.03829 D24 3.12716 0.00000 0.00000 0.00000 0.00000 3.12715 D25 0.93389 0.00000 0.00000 -0.00001 -0.00001 0.93388 D26 3.02794 0.00000 0.00000 -0.00001 -0.00001 3.02794 D27 -1.16638 0.00000 0.00000 -0.00001 -0.00001 -1.16639 D28 0.98254 0.00001 0.00000 0.00001 0.00001 0.98255 D29 -1.17426 0.00001 0.00000 0.00003 0.00003 -1.17423 D30 3.07569 0.00001 0.00000 0.00002 0.00002 3.07571 D31 -2.39393 0.00000 0.00000 -0.00006 -0.00006 -2.39399 D32 1.56138 0.00000 0.00000 -0.00008 -0.00008 1.56131 D33 -0.29879 0.00000 0.00000 -0.00007 -0.00007 -0.29886 D34 -2.62667 0.00000 0.00000 -0.00008 -0.00008 -2.62675 D35 1.75343 0.00000 0.00000 -0.00006 -0.00006 1.75338 D36 -0.57444 0.00000 0.00000 -0.00007 -0.00007 -0.57452 D37 1.00644 0.00000 0.00000 -0.00010 -0.00010 1.00634 D38 3.10646 0.00000 0.00000 -0.00009 -0.00009 3.10636 D39 -1.07605 0.00000 0.00000 -0.00010 -0.00010 -1.07615 D40 -3.00902 0.00000 0.00000 -0.00008 -0.00008 -3.00910 D41 -0.90901 0.00000 0.00000 -0.00007 -0.00007 -0.90908 D42 1.19168 0.00000 0.00000 -0.00008 -0.00008 1.19160 D43 -2.95608 0.00000 0.00000 0.00006 0.00006 -2.95602 D44 0.97934 0.00000 0.00000 0.00003 0.00003 0.97938 D45 0.93937 0.00000 0.00000 -0.00005 -0.00005 0.93932 D46 1.68476 0.00000 0.00000 0.00032 0.00032 1.68507 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.321638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5511 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5194 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4331 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0893 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5093 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5052 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3926 -DE/DX = 0.0 ! ! R13 R(10,20) 1.2145 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0864 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3865 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9643 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4228 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7272 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.5634 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7319 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.8504 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.605 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.7429 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.119 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.6645 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.1908 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6559 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.0346 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.059 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0286 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.6038 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9058 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2817 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.796 -DE/DX = 0.0 ! ! A19 A(6,9,11) 117.84 -DE/DX = 0.0 ! ! A20 A(6,9,22) 108.0207 -DE/DX = 0.0 ! ! A21 A(11,9,22) 115.6609 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.5495 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.0738 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.0108 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8816 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.6063 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6697 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.6577 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.8764 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.3864 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6493 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6696 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.5479 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0716 -DE/DX = 0.0 ! ! A35 A(10,20,19) 100.0687 -DE/DX = 0.0 ! ! A36 A(9,22,23) 109.8569 -DE/DX = 0.0 ! ! A37 A(21,23,22) 101.2838 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.7063 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 59.5643 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 175.2325 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.3948 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.6654 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -64.6664 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 176.0663 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -59.6631 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 56.0051 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 165.4776 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 48.443 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -74.3538 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 40.6983 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -76.3363 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 160.8668 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -71.6182 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 171.3472 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 48.5503 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.8049 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.2149 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.4683 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.4904 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.4898 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.173 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 53.508 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 173.4883 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.8286 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 56.2955 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.2803 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 176.2239 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -137.1619 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 89.4606 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -17.1195 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -150.497 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 100.4644 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -32.9132 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 57.665 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 177.9869 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -61.653 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -172.4041 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -52.0822 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 68.278 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -169.3708 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 56.1122 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 53.8218 -DE/DX = 0.0 ! ! D46 D(9,22,23,21) 96.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454828 -1.480870 -0.598621 2 1 0 -1.616322 -1.550115 -1.674369 3 1 0 -0.512843 -1.966573 -0.363367 4 1 0 -2.258692 -2.011269 -0.089395 5 6 0 -1.459458 -0.018805 -0.175633 6 6 0 -0.281009 0.785286 -0.784389 7 1 0 -0.493790 1.845865 -0.655822 8 1 0 -0.226567 0.581067 -1.856675 9 6 0 1.050605 0.487949 -0.139167 10 1 0 0.617641 -0.006833 1.006662 11 6 0 1.961239 1.648401 0.160541 12 1 0 1.447905 2.356248 0.809113 13 1 0 2.869902 1.314677 0.653797 14 1 0 2.233959 2.159529 -0.767266 15 6 0 -2.781436 0.646485 -0.519770 16 1 0 -2.818570 1.658433 -0.117813 17 1 0 -2.900282 0.696757 -1.601747 18 1 0 -3.612049 0.076381 -0.106145 19 8 0 -1.360237 0.120626 1.247228 20 8 0 -0.224801 -0.526131 1.710687 21 1 0 2.386474 -1.788609 0.380101 22 8 0 1.633727 -0.574866 -0.824619 23 8 0 2.767355 -1.048815 -0.107252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090004 0.000000 3 H 1.085628 1.763471 0.000000 4 H 1.089418 1.771284 1.767780 0.000000 5 C 1.522030 2.148425 2.173735 2.148517 0.000000 6 C 2.558871 2.833588 2.793516 3.494992 1.551093 7 H 3.463240 3.718898 3.823687 4.279393 2.154087 8 H 2.709780 2.550802 2.966883 3.738050 2.169279 9 C 3.219400 3.690941 2.918786 4.147290 2.560966 10 H 3.007465 3.815788 2.644911 3.673200 2.390043 11 C 4.694484 5.137737 4.411757 5.591375 3.820177 12 H 5.013088 5.551292 4.889379 5.798395 3.881154 13 H 5.299709 5.809784 4.821222 6.157655 4.605375 14 H 5.185373 5.423003 4.973205 6.167575 4.328567 15 C 2.508335 2.741468 3.463964 2.742652 1.519430 16 H 3.456326 3.763382 4.303178 3.712274 2.159549 17 H 2.799582 2.588873 3.785073 3.167373 2.149838 18 H 2.705765 3.014588 3.720874 2.487999 2.155814 19 O 2.445587 3.375306 2.769204 2.671846 1.433115 20 O 2.785210 3.800458 2.541562 3.095584 2.310835 21 H 3.975953 4.505564 2.998409 4.674139 4.269923 22 O 3.226622 3.498000 2.599493 4.213637 3.209078 23 O 4.272580 4.682284 3.415783 5.117400 4.351039 6 7 8 9 10 6 C 0.000000 7 H 1.089327 0.000000 8 H 1.092916 1.764418 0.000000 9 C 1.509277 2.120383 2.142352 0.000000 10 H 2.154736 2.726100 3.042534 1.321057 0.000000 11 C 2.581770 2.594726 3.161464 1.505234 2.293682 12 H 2.827776 2.485297 3.614076 2.132516 2.512472 13 H 3.503837 3.648518 4.053242 2.149910 2.635067 14 H 2.865991 2.747984 3.119702 2.142199 3.233021 15 C 2.518219 2.586571 2.884259 3.854158 3.782928 16 H 2.765126 2.393572 3.301944 4.042400 3.980590 17 H 2.745269 2.829564 2.688331 4.218086 4.435608 18 H 3.472518 3.627224 3.844548 4.680899 4.374419 19 O 2.394572 2.710863 3.336379 2.805205 1.996527 20 O 2.819287 3.361411 3.735233 2.465153 1.214509 21 H 3.885414 4.751680 4.176903 2.690149 2.587678 22 O 2.349010 3.227191 2.421160 1.392642 2.169950 23 O 3.621459 4.394902 3.831522 2.304320 2.635868 11 12 13 14 15 11 C 0.000000 12 H 1.088671 0.000000 13 H 1.086435 1.769483 0.000000 14 H 1.093825 1.772442 1.771332 0.000000 15 C 4.894857 4.751478 5.810452 5.244497 0.000000 16 H 4.787917 4.421419 5.750848 5.118685 1.089489 17 H 5.257915 5.241459 6.226100 5.403378 1.089645 18 H 5.796887 5.624822 6.642783 6.241185 1.089046 19 O 3.814077 3.616021 4.435311 4.597124 2.327792 20 O 3.451133 3.452375 3.752703 4.404376 3.589756 21 H 3.470169 4.271394 3.152617 4.114305 5.783316 22 O 2.453716 3.360810 2.698928 2.800086 4.591111 23 O 2.827810 3.764987 2.485116 3.318674 5.816639 16 17 18 19 20 16 H 0.000000 17 H 1.770185 0.000000 18 H 1.769924 1.768700 0.000000 19 O 2.520897 3.289426 2.627591 0.000000 20 O 3.852709 4.430110 3.890674 1.386472 0.000000 21 H 6.262787 6.168837 6.300547 4.293592 3.191092 22 O 5.030919 4.772650 5.334650 3.706762 3.143928 23 O 6.207403 6.115770 6.477874 4.498802 3.539929 21 22 23 21 H 0.000000 22 O 1.868462 0.000000 23 O 0.964302 1.422798 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454239 -1.468730 -0.605317 2 1 0 -1.615963 -1.528116 -1.681620 3 1 0 -0.512574 -1.957238 -0.374631 4 1 0 -2.258411 -2.003121 -0.100773 5 6 0 -1.457715 -0.010550 -0.169112 6 6 0 -0.278772 0.798147 -0.770770 7 1 0 -0.490746 1.857676 -0.632571 8 1 0 -0.224660 0.603601 -1.844870 9 6 0 1.052728 0.493997 -0.128496 10 1 0 0.619589 -0.010815 1.012883 11 6 0 1.964272 1.651016 0.181545 12 1 0 1.451570 2.353343 0.836586 13 1 0 2.872769 1.312169 0.671603 14 1 0 2.237216 2.170319 -0.741645 15 6 0 -2.779257 0.658805 -0.506985 16 1 0 -2.815575 1.667100 -0.095879 17 1 0 -2.898246 0.718955 -1.588442 18 1 0 -3.610223 0.085595 -0.098393 19 8 0 -1.358154 0.115924 1.254935 20 8 0 -0.223121 -0.535841 1.712325 21 1 0 2.386997 -1.788154 0.369915 22 8 0 1.634949 -0.563001 -0.823641 23 8 0 2.768345 -1.044260 -0.110789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0661993 0.8864509 0.8509612 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34070 -19.32559 -19.31643 -19.30299 -10.36616 Alpha occ. eigenvalues -- -10.36093 -10.30528 -10.29026 -10.28594 -10.27766 Alpha occ. eigenvalues -- -1.26210 -1.24229 -1.04650 -0.99734 -0.90554 Alpha occ. eigenvalues -- -0.86278 -0.80975 -0.80014 -0.71076 -0.68960 Alpha occ. eigenvalues -- -0.63536 -0.61380 -0.59188 -0.57258 -0.56152 Alpha occ. eigenvalues -- -0.54727 -0.53418 -0.51336 -0.50764 -0.49974 Alpha occ. eigenvalues -- -0.48714 -0.47581 -0.47035 -0.46415 -0.44990 Alpha occ. eigenvalues -- -0.43219 -0.41469 -0.40144 -0.39474 -0.34634 Alpha occ. eigenvalues -- -0.29460 Alpha virt. eigenvalues -- 0.02801 0.03401 0.03479 0.04118 0.04869 Alpha virt. eigenvalues -- 0.05234 0.05518 0.06211 0.06443 0.07370 Alpha virt. eigenvalues -- 0.07666 0.08080 0.08603 0.09421 0.09889 Alpha virt. eigenvalues -- 0.10665 0.10893 0.11200 0.11686 0.12185 Alpha virt. eigenvalues -- 0.12930 0.13127 0.13340 0.13899 0.14199 Alpha virt. eigenvalues -- 0.14463 0.14872 0.14964 0.15570 0.16096 Alpha virt. eigenvalues -- 0.16287 0.16582 0.17265 0.17795 0.17935 Alpha virt. eigenvalues -- 0.18638 0.18985 0.20125 0.20837 0.20929 Alpha virt. eigenvalues -- 0.21242 0.21812 0.21917 0.22644 0.23350 Alpha virt. eigenvalues -- 0.23416 0.24214 0.24689 0.25021 0.25217 Alpha virt. eigenvalues -- 0.25693 0.25766 0.26817 0.26970 0.27472 Alpha virt. eigenvalues -- 0.28080 0.28758 0.28988 0.29279 0.30174 Alpha virt. eigenvalues -- 0.30233 0.30612 0.31245 0.32460 0.32552 Alpha virt. eigenvalues -- 0.32706 0.33485 0.33901 0.34671 0.35189 Alpha virt. eigenvalues -- 0.35393 0.35749 0.36192 0.36599 0.36970 Alpha virt. eigenvalues -- 0.37208 0.37800 0.38153 0.38584 0.38980 Alpha virt. eigenvalues -- 0.39170 0.39602 0.40127 0.40639 0.41023 Alpha virt. eigenvalues -- 0.41248 0.41702 0.41807 0.42640 0.42777 Alpha virt. eigenvalues -- 0.43193 0.43288 0.43587 0.44108 0.44380 Alpha virt. eigenvalues -- 0.44979 0.45552 0.45868 0.46492 0.47044 Alpha virt. eigenvalues -- 0.47903 0.48143 0.48320 0.48819 0.49394 Alpha virt. eigenvalues -- 0.50311 0.50491 0.50670 0.51026 0.51440 Alpha virt. eigenvalues -- 0.51916 0.52611 0.52814 0.53116 0.54038 Alpha virt. eigenvalues -- 0.54724 0.55119 0.55217 0.55953 0.56078 Alpha virt. eigenvalues -- 0.56966 0.57287 0.58312 0.58440 0.59155 Alpha virt. eigenvalues -- 0.59906 0.59984 0.60751 0.61214 0.61500 Alpha virt. eigenvalues -- 0.62049 0.63022 0.63458 0.63759 0.64308 Alpha virt. eigenvalues -- 0.65424 0.65883 0.66815 0.67036 0.67560 Alpha virt. eigenvalues -- 0.67895 0.68750 0.70204 0.71052 0.71230 Alpha virt. eigenvalues -- 0.72174 0.73071 0.73476 0.73831 0.74947 Alpha virt. eigenvalues -- 0.75546 0.75741 0.76499 0.77991 0.78134 Alpha virt. eigenvalues -- 0.78766 0.79321 0.79725 0.80560 0.81151 Alpha virt. eigenvalues -- 0.81762 0.82320 0.82350 0.83164 0.83503 Alpha virt. eigenvalues -- 0.83778 0.84819 0.85428 0.86721 0.86828 Alpha virt. eigenvalues -- 0.87406 0.87710 0.88443 0.88980 0.89326 Alpha virt. eigenvalues -- 0.89725 0.90244 0.90940 0.91500 0.91920 Alpha virt. eigenvalues -- 0.92798 0.93184 0.93395 0.94186 0.94676 Alpha virt. eigenvalues -- 0.94733 0.95656 0.96225 0.96701 0.97605 Alpha virt. eigenvalues -- 0.98305 0.98540 0.98757 0.99522 1.00402 Alpha virt. eigenvalues -- 1.00771 1.01400 1.01565 1.01806 1.02605 Alpha virt. eigenvalues -- 1.03501 1.03775 1.04409 1.05011 1.05691 Alpha virt. eigenvalues -- 1.06332 1.07225 1.07358 1.07991 1.08600 Alpha virt. eigenvalues -- 1.09960 1.10748 1.10834 1.11588 1.11870 Alpha virt. eigenvalues -- 1.12699 1.13664 1.13936 1.14633 1.14906 Alpha virt. eigenvalues -- 1.15641 1.16140 1.17725 1.18023 1.18316 Alpha virt. eigenvalues -- 1.18709 1.19056 1.19921 1.20747 1.21511 Alpha virt. eigenvalues -- 1.22221 1.22711 1.23755 1.24862 1.25321 Alpha virt. eigenvalues -- 1.25675 1.26746 1.27165 1.27985 1.28367 Alpha virt. eigenvalues -- 1.29660 1.29987 1.30500 1.30880 1.31874 Alpha virt. eigenvalues -- 1.32674 1.33555 1.34687 1.34950 1.35963 Alpha virt. eigenvalues -- 1.37321 1.37937 1.38191 1.39480 1.40144 Alpha virt. eigenvalues -- 1.40691 1.40920 1.41258 1.42651 1.43408 Alpha virt. eigenvalues -- 1.44072 1.44421 1.45052 1.45764 1.46506 Alpha virt. eigenvalues -- 1.46993 1.47475 1.48386 1.49295 1.50156 Alpha virt. eigenvalues -- 1.51390 1.51637 1.51744 1.52911 1.53325 Alpha virt. eigenvalues -- 1.53713 1.54597 1.55250 1.55712 1.56599 Alpha virt. eigenvalues -- 1.57547 1.58304 1.58507 1.58727 1.59249 Alpha virt. eigenvalues -- 1.60197 1.61087 1.61322 1.61951 1.62461 Alpha virt. eigenvalues -- 1.63489 1.64034 1.64450 1.64706 1.64941 Alpha virt. eigenvalues -- 1.66111 1.66636 1.67099 1.67413 1.67913 Alpha virt. eigenvalues -- 1.68615 1.69630 1.70269 1.70902 1.71097 Alpha virt. eigenvalues -- 1.72291 1.73850 1.74268 1.74962 1.75225 Alpha virt. eigenvalues -- 1.75732 1.75899 1.77491 1.78089 1.79011 Alpha virt. eigenvalues -- 1.79871 1.80345 1.81426 1.81698 1.81832 Alpha virt. eigenvalues -- 1.83199 1.84039 1.85304 1.85835 1.86706 Alpha virt. eigenvalues -- 1.87779 1.88972 1.89864 1.90413 1.91052 Alpha virt. eigenvalues -- 1.91390 1.92307 1.93406 1.93711 1.94299 Alpha virt. eigenvalues -- 1.95784 1.96906 1.97873 1.98319 1.99892 Alpha virt. eigenvalues -- 2.00062 2.00848 2.01290 2.02783 2.03302 Alpha virt. eigenvalues -- 2.05142 2.05597 2.06565 2.07528 2.09124 Alpha virt. eigenvalues -- 2.09468 2.10472 2.10971 2.11790 2.12466 Alpha virt. eigenvalues -- 2.13215 2.13889 2.14737 2.15869 2.16420 Alpha virt. eigenvalues -- 2.17362 2.18377 2.19109 2.19685 2.20862 Alpha virt. eigenvalues -- 2.22024 2.23315 2.23863 2.24907 2.26576 Alpha virt. eigenvalues -- 2.26788 2.28135 2.29300 2.30270 2.31333 Alpha virt. eigenvalues -- 2.32184 2.33045 2.34710 2.36195 2.36549 Alpha virt. eigenvalues -- 2.36871 2.39978 2.40285 2.41521 2.42609 Alpha virt. eigenvalues -- 2.44306 2.44536 2.46187 2.47670 2.49311 Alpha virt. eigenvalues -- 2.49822 2.51989 2.52522 2.54127 2.54474 Alpha virt. eigenvalues -- 2.55930 2.57918 2.59634 2.61422 2.62384 Alpha virt. eigenvalues -- 2.64944 2.66537 2.67247 2.68058 2.68194 Alpha virt. eigenvalues -- 2.71002 2.71839 2.73391 2.75004 2.75785 Alpha virt. eigenvalues -- 2.77493 2.78931 2.80130 2.80853 2.84736 Alpha virt. eigenvalues -- 2.85835 2.87175 2.88293 2.89513 2.90399 Alpha virt. eigenvalues -- 2.93865 2.96405 2.97056 2.99189 3.02278 Alpha virt. eigenvalues -- 3.03404 3.05848 3.06626 3.07717 3.07939 Alpha virt. eigenvalues -- 3.09665 3.15025 3.15845 3.16914 3.17795 Alpha virt. eigenvalues -- 3.20011 3.20673 3.22809 3.24389 3.25325 Alpha virt. eigenvalues -- 3.26382 3.29102 3.29461 3.31924 3.33606 Alpha virt. eigenvalues -- 3.34289 3.35038 3.36408 3.36969 3.39773 Alpha virt. eigenvalues -- 3.40313 3.41025 3.43451 3.44589 3.45474 Alpha virt. eigenvalues -- 3.46520 3.48405 3.48971 3.50325 3.51152 Alpha virt. eigenvalues -- 3.51672 3.52514 3.52947 3.55006 3.55412 Alpha virt. eigenvalues -- 3.56305 3.58057 3.58386 3.59553 3.61000 Alpha virt. eigenvalues -- 3.61479 3.62551 3.63398 3.65023 3.66019 Alpha virt. eigenvalues -- 3.66648 3.67954 3.68738 3.69565 3.70567 Alpha virt. eigenvalues -- 3.71167 3.71365 3.73070 3.74750 3.75304 Alpha virt. eigenvalues -- 3.75822 3.77239 3.77878 3.79645 3.80255 Alpha virt. eigenvalues -- 3.80935 3.83332 3.84243 3.86211 3.86993 Alpha virt. eigenvalues -- 3.88278 3.88991 3.90585 3.92063 3.93238 Alpha virt. eigenvalues -- 3.93943 3.94661 3.94859 3.96798 3.97349 Alpha virt. eigenvalues -- 3.97900 4.00531 4.00919 4.01866 4.03637 Alpha virt. eigenvalues -- 4.04084 4.04549 4.06025 4.06418 4.07714 Alpha virt. eigenvalues -- 4.09199 4.10730 4.12794 4.13429 4.15046 Alpha virt. eigenvalues -- 4.15883 4.16778 4.18470 4.19300 4.20264 Alpha virt. eigenvalues -- 4.21748 4.22933 4.24133 4.24632 4.26295 Alpha virt. eigenvalues -- 4.27001 4.27966 4.28568 4.30032 4.31555 Alpha virt. eigenvalues -- 4.34385 4.36054 4.36277 4.36890 4.40188 Alpha virt. eigenvalues -- 4.40457 4.40894 4.43712 4.44657 4.46609 Alpha virt. eigenvalues -- 4.48998 4.49818 4.51758 4.52745 4.53821 Alpha virt. eigenvalues -- 4.54584 4.56188 4.57026 4.57534 4.59028 Alpha virt. eigenvalues -- 4.60485 4.60700 4.62634 4.63256 4.63939 Alpha virt. eigenvalues -- 4.64551 4.65435 4.66699 4.67583 4.69735 Alpha virt. eigenvalues -- 4.71238 4.71818 4.72395 4.74810 4.76338 Alpha virt. eigenvalues -- 4.77377 4.79052 4.79998 4.81078 4.81793 Alpha virt. eigenvalues -- 4.85390 4.86700 4.88992 4.89591 4.91642 Alpha virt. eigenvalues -- 4.94445 4.95412 4.96074 4.97625 4.99158 Alpha virt. eigenvalues -- 5.01301 5.02287 5.03952 5.04606 5.05692 Alpha virt. eigenvalues -- 5.08666 5.09220 5.09987 5.10514 5.11849 Alpha virt. eigenvalues -- 5.13509 5.13731 5.15709 5.16681 5.17494 Alpha virt. eigenvalues -- 5.19582 5.20296 5.21083 5.24597 5.25734 Alpha virt. eigenvalues -- 5.26820 5.28336 5.28560 5.30851 5.31605 Alpha virt. eigenvalues -- 5.33993 5.35522 5.36786 5.37071 5.38970 Alpha virt. eigenvalues -- 5.42257 5.43057 5.44718 5.46019 5.49915 Alpha virt. eigenvalues -- 5.51376 5.51871 5.52944 5.55545 5.55877 Alpha virt. eigenvalues -- 5.58575 5.61467 5.63399 5.64434 5.70842 Alpha virt. eigenvalues -- 5.73474 5.74962 5.79642 5.81731 5.83643 Alpha virt. eigenvalues -- 5.86134 5.87203 5.90051 5.91702 5.93429 Alpha virt. eigenvalues -- 5.94793 5.96240 5.99377 6.00656 6.05876 Alpha virt. eigenvalues -- 6.08170 6.09424 6.11882 6.13127 6.13674 Alpha virt. eigenvalues -- 6.20015 6.26610 6.31387 6.32724 6.37367 Alpha virt. eigenvalues -- 6.40075 6.42245 6.46745 6.50838 6.51698 Alpha virt. eigenvalues -- 6.55801 6.58126 6.59536 6.60061 6.61706 Alpha virt. eigenvalues -- 6.63115 6.65586 6.69377 6.71457 6.72614 Alpha virt. eigenvalues -- 6.75186 6.75332 6.77644 6.80248 6.83411 Alpha virt. eigenvalues -- 6.85650 6.91483 6.94170 6.94445 6.97557 Alpha virt. eigenvalues -- 7.01220 7.03033 7.04125 7.07536 7.09441 Alpha virt. eigenvalues -- 7.11271 7.12098 7.15334 7.18840 7.19794 Alpha virt. eigenvalues -- 7.21707 7.26239 7.33813 7.36201 7.42990 Alpha virt. eigenvalues -- 7.46785 7.50968 7.57176 7.62024 7.66376 Alpha virt. eigenvalues -- 7.73739 7.81641 7.85077 8.03875 8.08597 Alpha virt. eigenvalues -- 8.26946 8.40467 8.51405 14.52225 15.31639 Alpha virt. eigenvalues -- 15.87613 15.91553 17.44350 17.68459 18.15146 Alpha virt. eigenvalues -- 18.56942 19.28812 19.77361 Beta occ. eigenvalues -- -19.33875 -19.32544 -19.31438 -19.29192 -10.36059 Beta occ. eigenvalues -- -10.35936 -10.30535 -10.28998 -10.28597 -10.27762 Beta occ. eigenvalues -- -1.25842 -1.22906 -1.04187 -0.98129 -0.89735 Beta occ. eigenvalues -- -0.85621 -0.80771 -0.79974 -0.69945 -0.67882 Beta occ. eigenvalues -- -0.62727 -0.60833 -0.58231 -0.56882 -0.55598 Beta occ. eigenvalues -- -0.54147 -0.52634 -0.50484 -0.49898 -0.49202 Beta occ. eigenvalues -- -0.48524 -0.47058 -0.46573 -0.45990 -0.43663 Beta occ. eigenvalues -- -0.42891 -0.40564 -0.39858 -0.37434 -0.32862 Beta virt. eigenvalues -- -0.04010 0.02987 0.03534 0.03650 0.04340 Beta virt. eigenvalues -- 0.04986 0.05302 0.05729 0.06379 0.06671 Beta virt. eigenvalues -- 0.07425 0.07757 0.08295 0.08720 0.09610 Beta virt. eigenvalues -- 0.10148 0.10819 0.11048 0.11385 0.11789 Beta virt. eigenvalues -- 0.12356 0.13056 0.13225 0.13462 0.14024 Beta virt. eigenvalues -- 0.14347 0.14624 0.15068 0.15098 0.15997 Beta virt. eigenvalues -- 0.16220 0.16473 0.16761 0.17439 0.17914 Beta virt. eigenvalues -- 0.18074 0.18724 0.19161 0.20413 0.20985 Beta virt. eigenvalues -- 0.21071 0.21497 0.21932 0.22156 0.22994 Beta virt. eigenvalues -- 0.23544 0.23605 0.24472 0.24861 0.25256 Beta virt. eigenvalues -- 0.25408 0.25902 0.25985 0.26958 0.27129 Beta virt. eigenvalues -- 0.27590 0.28243 0.28870 0.29132 0.29432 Beta virt. eigenvalues -- 0.30376 0.30413 0.30829 0.31375 0.32597 Beta virt. eigenvalues -- 0.32742 0.32991 0.33714 0.34049 0.34796 Beta virt. eigenvalues -- 0.35373 0.35529 0.35925 0.36418 0.36773 Beta virt. eigenvalues -- 0.37091 0.37282 0.37993 0.38328 0.38702 Beta virt. eigenvalues -- 0.39192 0.39318 0.39687 0.40289 0.40736 Beta virt. eigenvalues -- 0.41318 0.41384 0.41902 0.42031 0.42743 Beta virt. eigenvalues -- 0.43006 0.43382 0.43468 0.43754 0.44235 Beta virt. eigenvalues -- 0.44471 0.45228 0.45669 0.45942 0.46582 Beta virt. eigenvalues -- 0.47397 0.48060 0.48249 0.48489 0.48967 Beta virt. eigenvalues -- 0.49520 0.50453 0.50625 0.50818 0.51170 Beta virt. eigenvalues -- 0.51594 0.52101 0.52703 0.52907 0.53355 Beta virt. eigenvalues -- 0.54153 0.55042 0.55236 0.55336 0.56097 Beta virt. eigenvalues -- 0.56174 0.57158 0.57527 0.58438 0.58535 Beta virt. eigenvalues -- 0.59314 0.59980 0.60078 0.60840 0.61294 Beta virt. eigenvalues -- 0.61651 0.62138 0.63100 0.63611 0.63917 Beta virt. eigenvalues -- 0.64415 0.65514 0.66003 0.66906 0.67233 Beta virt. eigenvalues -- 0.67619 0.67973 0.68842 0.70341 0.71178 Beta virt. eigenvalues -- 0.71352 0.72215 0.73184 0.73538 0.74023 Beta virt. eigenvalues -- 0.75040 0.75605 0.75828 0.76596 0.78111 Beta virt. eigenvalues -- 0.78217 0.78905 0.79443 0.79792 0.80624 Beta virt. eigenvalues -- 0.81222 0.81817 0.82412 0.82427 0.83227 Beta virt. eigenvalues -- 0.83634 0.83868 0.84933 0.85543 0.86803 Beta virt. eigenvalues -- 0.86861 0.87434 0.87816 0.88539 0.89053 Beta virt. eigenvalues -- 0.89396 0.89788 0.90383 0.91047 0.91608 Beta virt. eigenvalues -- 0.91978 0.92886 0.93295 0.93485 0.94319 Beta virt. eigenvalues -- 0.94789 0.94823 0.95734 0.96353 0.96777 Beta virt. eigenvalues -- 0.97710 0.98380 0.98639 0.98944 0.99595 Beta virt. eigenvalues -- 1.00469 1.00856 1.01485 1.01630 1.01948 Beta virt. eigenvalues -- 1.02705 1.03653 1.03831 1.04500 1.05059 Beta virt. eigenvalues -- 1.05795 1.06629 1.07291 1.07547 1.08057 Beta virt. eigenvalues -- 1.08646 1.10014 1.10860 1.10893 1.11688 Beta virt. eigenvalues -- 1.11949 1.12747 1.13729 1.14038 1.14700 Beta virt. eigenvalues -- 1.14981 1.15741 1.16194 1.17872 1.18090 Beta virt. eigenvalues -- 1.18384 1.18801 1.19184 1.19971 1.20820 Beta virt. eigenvalues -- 1.21586 1.22348 1.22760 1.23855 1.24944 Beta virt. eigenvalues -- 1.25426 1.25741 1.26852 1.27203 1.28022 Beta virt. eigenvalues -- 1.28575 1.29753 1.30064 1.30554 1.30904 Beta virt. eigenvalues -- 1.31992 1.32759 1.33662 1.34755 1.34998 Beta virt. eigenvalues -- 1.36069 1.37396 1.37992 1.38248 1.39524 Beta virt. eigenvalues -- 1.40222 1.40765 1.40976 1.41354 1.42712 Beta virt. eigenvalues -- 1.43481 1.44127 1.44532 1.45115 1.45847 Beta virt. eigenvalues -- 1.46602 1.47115 1.47584 1.48498 1.49486 Beta virt. eigenvalues -- 1.50307 1.51558 1.51726 1.51865 1.53030 Beta virt. eigenvalues -- 1.53420 1.53776 1.54699 1.55291 1.55803 Beta virt. eigenvalues -- 1.56644 1.57644 1.58389 1.58733 1.58841 Beta virt. eigenvalues -- 1.59339 1.60274 1.61186 1.61425 1.62098 Beta virt. eigenvalues -- 1.62545 1.63568 1.64119 1.64513 1.64839 Beta virt. eigenvalues -- 1.65044 1.66270 1.66722 1.67237 1.67524 Beta virt. eigenvalues -- 1.68023 1.68720 1.69850 1.70534 1.71030 Beta virt. eigenvalues -- 1.71252 1.72419 1.73934 1.74373 1.75112 Beta virt. eigenvalues -- 1.75384 1.75815 1.75999 1.77663 1.78166 Beta virt. eigenvalues -- 1.79126 1.79966 1.80509 1.81496 1.81819 Beta virt. eigenvalues -- 1.81972 1.83325 1.84177 1.85401 1.86047 Beta virt. eigenvalues -- 1.86777 1.87905 1.89162 1.89953 1.90550 Beta virt. eigenvalues -- 1.91204 1.91534 1.92416 1.93579 1.93910 Beta virt. eigenvalues -- 1.94409 1.95889 1.97018 1.97987 1.98481 Beta virt. eigenvalues -- 2.00026 2.00226 2.00977 2.01398 2.02952 Beta virt. eigenvalues -- 2.03426 2.05285 2.05745 2.06781 2.07723 Beta virt. eigenvalues -- 2.09253 2.09609 2.10578 2.11066 2.11867 Beta virt. eigenvalues -- 2.12543 2.13352 2.13976 2.15011 2.16012 Beta virt. eigenvalues -- 2.16500 2.17544 2.18571 2.19280 2.19804 Beta virt. eigenvalues -- 2.20946 2.22252 2.23583 2.23955 2.25021 Beta virt. eigenvalues -- 2.26730 2.27027 2.28267 2.29457 2.30471 Beta virt. eigenvalues -- 2.31499 2.32355 2.33157 2.34926 2.36343 Beta virt. eigenvalues -- 2.36669 2.37099 2.40250 2.40507 2.41838 Beta virt. eigenvalues -- 2.42752 2.44503 2.44770 2.46503 2.47910 Beta virt. eigenvalues -- 2.49567 2.49919 2.52219 2.52866 2.54455 Beta virt. eigenvalues -- 2.54694 2.56141 2.58240 2.59901 2.61845 Beta virt. eigenvalues -- 2.62604 2.65246 2.66806 2.67488 2.68291 Beta virt. eigenvalues -- 2.68379 2.71298 2.72086 2.73540 2.75439 Beta virt. eigenvalues -- 2.76013 2.77688 2.79111 2.80327 2.81019 Beta virt. eigenvalues -- 2.84966 2.86217 2.87565 2.88558 2.89802 Beta virt. eigenvalues -- 2.90705 2.94172 2.96765 2.97258 2.99620 Beta virt. eigenvalues -- 3.02548 3.03653 3.06263 3.07081 3.08003 Beta virt. eigenvalues -- 3.08097 3.09851 3.15202 3.16105 3.17315 Beta virt. eigenvalues -- 3.18138 3.20199 3.20980 3.22968 3.24754 Beta virt. eigenvalues -- 3.25484 3.26532 3.29370 3.29702 3.32154 Beta virt. eigenvalues -- 3.33816 3.34586 3.35393 3.36594 3.37200 Beta virt. eigenvalues -- 3.40003 3.40485 3.41317 3.43728 3.44699 Beta virt. eigenvalues -- 3.45676 3.46861 3.48570 3.49162 3.50432 Beta virt. eigenvalues -- 3.51533 3.51932 3.52719 3.53293 3.55315 Beta virt. eigenvalues -- 3.55683 3.56409 3.58179 3.58529 3.59834 Beta virt. eigenvalues -- 3.61321 3.61678 3.62798 3.63600 3.65203 Beta virt. eigenvalues -- 3.66246 3.66956 3.68216 3.68898 3.69761 Beta virt. eigenvalues -- 3.70954 3.71272 3.71596 3.73276 3.74971 Beta virt. eigenvalues -- 3.75514 3.76131 3.77371 3.78080 3.79869 Beta virt. eigenvalues -- 3.80521 3.81066 3.83561 3.84389 3.86441 Beta virt. eigenvalues -- 3.87121 3.88565 3.89226 3.90909 3.92283 Beta virt. eigenvalues -- 3.93359 3.94151 3.94847 3.95175 3.96973 Beta virt. eigenvalues -- 3.97562 3.98088 4.00650 4.01083 4.02142 Beta virt. eigenvalues -- 4.04071 4.04267 4.05174 4.06433 4.06759 Beta virt. eigenvalues -- 4.07931 4.09440 4.10992 4.12962 4.13599 Beta virt. eigenvalues -- 4.15259 4.16243 4.16950 4.18816 4.19530 Beta virt. eigenvalues -- 4.20490 4.22077 4.23166 4.24369 4.24921 Beta virt. eigenvalues -- 4.26593 4.27193 4.28242 4.28893 4.30393 Beta virt. eigenvalues -- 4.31749 4.34576 4.36282 4.36416 4.37070 Beta virt. eigenvalues -- 4.40364 4.40584 4.41136 4.43945 4.44881 Beta virt. eigenvalues -- 4.46736 4.49238 4.50033 4.51941 4.52879 Beta virt. eigenvalues -- 4.53943 4.54774 4.56343 4.57343 4.57774 Beta virt. eigenvalues -- 4.59327 4.60724 4.60889 4.62850 4.63442 Beta virt. eigenvalues -- 4.64162 4.64844 4.65671 4.66866 4.67755 Beta virt. eigenvalues -- 4.69888 4.71431 4.72010 4.72569 4.75007 Beta virt. eigenvalues -- 4.76465 4.77576 4.79211 4.80243 4.81435 Beta virt. eigenvalues -- 4.81991 4.85555 4.86863 4.89366 4.89838 Beta virt. eigenvalues -- 4.91775 4.94637 4.95543 4.96234 4.97895 Beta virt. eigenvalues -- 4.99434 5.01608 5.02419 5.04143 5.04842 Beta virt. eigenvalues -- 5.05803 5.08832 5.09526 5.10211 5.10707 Beta virt. eigenvalues -- 5.12040 5.13642 5.13858 5.15832 5.16781 Beta virt. eigenvalues -- 5.17730 5.19691 5.20518 5.21244 5.24796 Beta virt. eigenvalues -- 5.25998 5.27028 5.28548 5.28698 5.30975 Beta virt. eigenvalues -- 5.31881 5.34181 5.35694 5.36987 5.37306 Beta virt. eigenvalues -- 5.39076 5.42399 5.43231 5.44858 5.46133 Beta virt. eigenvalues -- 5.50213 5.51514 5.52058 5.53069 5.55700 Beta virt. eigenvalues -- 5.56089 5.58673 5.61669 5.63659 5.64586 Beta virt. eigenvalues -- 5.71028 5.73799 5.75433 5.80259 5.81848 Beta virt. eigenvalues -- 5.84501 5.86375 5.87273 5.90362 5.91848 Beta virt. eigenvalues -- 5.93605 5.95024 5.96366 5.99521 6.00926 Beta virt. eigenvalues -- 6.05969 6.08243 6.09735 6.11994 6.13364 Beta virt. eigenvalues -- 6.13936 6.20350 6.27236 6.31623 6.33048 Beta virt. eigenvalues -- 6.38030 6.41028 6.42522 6.46974 6.51031 Beta virt. eigenvalues -- 6.52543 6.56019 6.58371 6.59833 6.60472 Beta virt. eigenvalues -- 6.61844 6.63606 6.66102 6.70311 6.72261 Beta virt. eigenvalues -- 6.73036 6.75647 6.75786 6.78049 6.80595 Beta virt. eigenvalues -- 6.83797 6.86109 6.91682 6.94475 6.95387 Beta virt. eigenvalues -- 6.98258 7.01866 7.03285 7.04434 7.08825 Beta virt. eigenvalues -- 7.09976 7.12230 7.12790 7.16600 7.19319 Beta virt. eigenvalues -- 7.20785 7.22895 7.27360 7.35582 7.36515 Beta virt. eigenvalues -- 7.44708 7.47955 7.51542 7.58611 7.64007 Beta virt. eigenvalues -- 7.66721 7.74023 7.82061 7.86047 8.05767 Beta virt. eigenvalues -- 8.10354 8.27092 8.40655 8.51908 14.53573 Beta virt. eigenvalues -- 15.31787 15.87903 15.91778 17.44876 17.68522 Beta virt. eigenvalues -- 18.15156 18.56976 19.29324 19.77407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.776093 0.345724 0.421192 0.490566 -0.514275 0.003495 2 H 0.345724 0.390293 -0.039630 0.017772 0.076545 0.001269 3 H 0.421192 -0.039630 0.442859 -0.020903 -0.166566 -0.049852 4 H 0.490566 0.017772 -0.020903 0.400361 -0.062905 0.025020 5 C -0.514275 0.076545 -0.166566 -0.062905 6.638005 -0.564972 6 C 0.003495 0.001269 -0.049852 0.025020 -0.564972 7.253736 7 H 0.029466 0.005069 -0.003616 0.001368 -0.133489 0.577634 8 H 0.014122 -0.017305 0.014870 -0.003007 0.088603 0.063660 9 C -0.071494 0.011590 -0.006634 -0.003935 0.191608 -0.549093 10 H -0.034432 0.003829 -0.005580 -0.001531 0.012537 -0.094684 11 C -0.000340 -0.000969 -0.003170 -0.000120 -0.030070 -0.095317 12 H 0.000264 -0.000115 -0.000213 -0.000111 0.002616 -0.038806 13 H 0.001656 -0.000103 0.000329 0.000084 -0.013411 0.005196 14 H 0.000328 -0.000061 0.000226 -0.000052 -0.004534 -0.019011 15 C -0.113451 -0.022857 0.022888 -0.037893 -0.881212 0.064029 16 H 0.004469 -0.001993 0.004130 -0.003783 -0.093192 -0.033441 17 H -0.013000 -0.000039 -0.003595 0.001281 -0.054528 -0.001990 18 H -0.027909 -0.006618 0.005020 -0.012726 -0.060179 0.000407 19 O 0.087800 -0.011112 0.014892 -0.019902 -0.638019 0.133599 20 O -0.033363 -0.005681 0.031322 0.005413 -0.051904 0.118839 21 H 0.001822 0.000367 0.003147 -0.000182 -0.000845 -0.004033 22 O 0.002122 -0.003635 -0.013943 0.000229 0.012897 0.147301 23 O 0.006169 0.000578 0.001099 0.000710 -0.002484 0.000243 7 8 9 10 11 12 1 C 0.029466 0.014122 -0.071494 -0.034432 -0.000340 0.000264 2 H 0.005069 -0.017305 0.011590 0.003829 -0.000969 -0.000115 3 H -0.003616 0.014870 -0.006634 -0.005580 -0.003170 -0.000213 4 H 0.001368 -0.003007 -0.003935 -0.001531 -0.000120 -0.000111 5 C -0.133489 0.088603 0.191608 0.012537 -0.030070 0.002616 6 C 0.577634 0.063660 -0.549093 -0.094684 -0.095317 -0.038806 7 H 0.559088 -0.044660 -0.114025 0.017823 -0.039173 -0.022340 8 H -0.044660 0.514030 0.001672 0.005810 -0.009332 0.000303 9 C -0.114025 0.001672 6.567186 0.186655 -0.496644 0.016027 10 H 0.017823 0.005810 0.186655 0.562945 -0.086213 -0.015896 11 C -0.039173 -0.009332 -0.496644 -0.086213 6.602743 0.433587 12 H -0.022340 0.000303 0.016027 -0.015896 0.433587 0.370638 13 H -0.000225 -0.003599 -0.095151 -0.027032 0.463388 0.006640 14 H -0.003399 0.004429 -0.027024 -0.001180 0.416706 0.014046 15 C -0.086129 0.016884 -0.099515 -0.007699 0.002837 -0.000256 16 H -0.024694 0.005231 -0.001329 -0.001109 -0.001790 0.000128 17 H -0.007561 -0.005221 -0.000795 0.001323 0.001509 -0.000033 18 H -0.003518 0.002679 0.003690 -0.001625 -0.001063 0.000260 19 O 0.016020 -0.003173 0.093096 0.093541 -0.010227 0.000903 20 O 0.017686 -0.012779 -0.254811 -0.040421 -0.017493 -0.009359 21 H -0.000241 0.001190 0.016594 0.019378 -0.008361 -0.000880 22 O 0.012970 -0.014545 -0.297238 0.008869 -0.023177 -0.010155 23 O 0.000548 -0.011926 -0.193353 0.029776 0.021138 -0.001004 13 14 15 16 17 18 1 C 0.001656 0.000328 -0.113451 0.004469 -0.013000 -0.027909 2 H -0.000103 -0.000061 -0.022857 -0.001993 -0.000039 -0.006618 3 H 0.000329 0.000226 0.022888 0.004130 -0.003595 0.005020 4 H 0.000084 -0.000052 -0.037893 -0.003783 0.001281 -0.012726 5 C -0.013411 -0.004534 -0.881212 -0.093192 -0.054528 -0.060179 6 C 0.005196 -0.019011 0.064029 -0.033441 -0.001990 0.000407 7 H -0.000225 -0.003399 -0.086129 -0.024694 -0.007561 -0.003518 8 H -0.003599 0.004429 0.016884 0.005231 -0.005221 0.002679 9 C -0.095151 -0.027024 -0.099515 -0.001329 -0.000795 0.003690 10 H -0.027032 -0.001180 -0.007699 -0.001109 0.001323 -0.001625 11 C 0.463388 0.416706 0.002837 -0.001790 0.001509 -0.001063 12 H 0.006640 0.014046 -0.000256 0.000128 -0.000033 0.000260 13 H 0.392202 -0.002084 0.001756 -0.000170 0.000110 -0.000004 14 H -0.002084 0.363357 -0.000029 -0.000251 -0.000091 0.000018 15 C 0.001756 -0.000029 7.181401 0.484357 0.441190 0.427373 16 H -0.000170 -0.000251 0.484357 0.393121 -0.001768 0.002922 17 H 0.000110 -0.000091 0.441190 -0.001768 0.376334 -0.006029 18 H -0.000004 0.000018 0.427373 0.002922 -0.006029 0.391268 19 O -0.000427 0.000554 0.047663 0.016521 -0.002527 0.014744 20 O -0.000158 -0.000978 0.006524 -0.002579 0.001688 -0.002134 21 H -0.004394 0.001043 -0.000093 0.000039 -0.000055 -0.000058 22 O 0.009866 -0.024358 -0.006845 0.000229 -0.000248 -0.000953 23 O -0.013717 -0.004164 0.001788 0.000031 0.000177 -0.000062 19 20 21 22 23 1 C 0.087800 -0.033363 0.001822 0.002122 0.006169 2 H -0.011112 -0.005681 0.000367 -0.003635 0.000578 3 H 0.014892 0.031322 0.003147 -0.013943 0.001099 4 H -0.019902 0.005413 -0.000182 0.000229 0.000710 5 C -0.638019 -0.051904 -0.000845 0.012897 -0.002484 6 C 0.133599 0.118839 -0.004033 0.147301 0.000243 7 H 0.016020 0.017686 -0.000241 0.012970 0.000548 8 H -0.003173 -0.012779 0.001190 -0.014545 -0.011926 9 C 0.093096 -0.254811 0.016594 -0.297238 -0.193353 10 H 0.093541 -0.040421 0.019378 0.008869 0.029776 11 C -0.010227 -0.017493 -0.008361 -0.023177 0.021138 12 H 0.000903 -0.009359 -0.000880 -0.010155 -0.001004 13 H -0.000427 -0.000158 -0.004394 0.009866 -0.013717 14 H 0.000554 -0.000978 0.001043 -0.024358 -0.004164 15 C 0.047663 0.006524 -0.000093 -0.006845 0.001788 16 H 0.016521 -0.002579 0.000039 0.000229 0.000031 17 H -0.002527 0.001688 -0.000055 -0.000248 0.000177 18 H 0.014744 -0.002134 -0.000058 -0.000953 -0.000062 19 O 9.076737 -0.282865 -0.000170 0.000518 -0.001977 20 O -0.282865 9.090985 0.003947 0.012701 0.003035 21 H -0.000170 0.003947 0.572577 0.014615 0.196369 22 O 0.000518 0.012701 0.014615 8.947101 -0.175727 23 O -0.001977 0.003035 0.196369 -0.175727 8.488099 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002961 0.000340 0.000444 -0.000148 -0.004800 0.014612 2 H 0.000340 -0.000309 0.000265 0.000499 0.000847 -0.000373 3 H 0.000444 0.000265 0.001734 -0.000861 -0.005696 0.000913 4 H -0.000148 0.000499 -0.000861 0.001260 0.001394 0.000260 5 C -0.004800 0.000847 -0.005696 0.001394 0.110995 -0.021366 6 C 0.014612 -0.000373 0.000913 0.000260 -0.021366 0.016622 7 H 0.001827 -0.000120 0.000168 0.000109 -0.023734 0.016767 8 H -0.003486 -0.000202 0.000155 -0.000218 0.009662 -0.000125 9 C -0.017686 0.000365 0.002118 0.000303 0.023288 -0.081976 10 H -0.000445 -0.000309 -0.000654 -0.000338 -0.010208 -0.006085 11 C 0.000584 -0.000035 0.000156 -0.000061 0.008323 0.009245 12 H -0.000054 0.000018 -0.000025 -0.000011 0.001120 0.000960 13 H 0.000211 -0.000003 0.000062 -0.000001 0.000542 -0.000710 14 H -0.000088 -0.000003 -0.000025 -0.000003 0.000121 0.001380 15 C 0.001203 -0.001103 0.002055 -0.000964 -0.029936 -0.000085 16 H 0.000144 0.000079 0.000063 0.000006 -0.002371 0.000703 17 H 0.000186 -0.000114 0.000102 0.000018 0.004950 -0.001632 18 H -0.000713 -0.000142 0.000144 -0.000444 -0.007309 0.001588 19 O -0.005489 -0.000595 0.002232 -0.001842 -0.015402 -0.010184 20 O 0.008201 0.000559 -0.003646 0.001060 -0.003433 0.031344 21 H -0.000066 0.000024 -0.000102 -0.000014 -0.000070 0.000528 22 O 0.004918 -0.000093 -0.000793 0.000103 -0.007348 0.016134 23 O 0.000421 -0.000066 0.000022 -0.000029 0.000439 -0.002581 7 8 9 10 11 12 1 C 0.001827 -0.003486 -0.017686 -0.000445 0.000584 -0.000054 2 H -0.000120 -0.000202 0.000365 -0.000309 -0.000035 0.000018 3 H 0.000168 0.000155 0.002118 -0.000654 0.000156 -0.000025 4 H 0.000109 -0.000218 0.000303 -0.000338 -0.000061 -0.000011 5 C -0.023734 0.009662 0.023288 -0.010208 0.008323 0.001120 6 C 0.016767 -0.000125 -0.081976 -0.006085 0.009245 0.000960 7 H 0.011160 -0.007464 -0.013541 -0.001178 -0.001216 -0.000064 8 H -0.007464 0.012142 0.001567 -0.001164 0.005350 0.000343 9 C -0.013541 0.001567 0.755022 0.012849 0.003380 -0.000894 10 H -0.001178 -0.001164 0.012849 -0.085326 0.012197 0.002195 11 C -0.001216 0.005350 0.003380 0.012197 0.004122 -0.003560 12 H -0.000064 0.000343 -0.000894 0.002195 -0.003560 0.000292 13 H -0.000195 0.000181 0.004479 0.000563 -0.004797 0.001381 14 H -0.000315 0.000450 -0.005894 -0.000569 0.010881 0.001073 15 C 0.003163 -0.001375 -0.007395 0.000411 -0.000617 -0.000020 16 H 0.000257 -0.000385 -0.001285 -0.000095 0.000117 -0.000042 17 H -0.000846 0.000694 0.000159 -0.000120 -0.000094 0.000027 18 H 0.000501 -0.000112 -0.000403 0.000038 -0.000048 -0.000028 19 O -0.002616 0.000279 0.041181 0.002641 0.000335 0.000012 20 O 0.009091 -0.001734 -0.156235 -0.044925 -0.005377 -0.000251 21 H -0.000059 -0.000035 0.003229 -0.000122 0.000305 0.000033 22 O 0.002578 -0.001351 -0.055555 0.006703 -0.004517 -0.000296 23 O 0.000038 0.000085 -0.011135 0.000984 -0.000469 0.000099 13 14 15 16 17 18 1 C 0.000211 -0.000088 0.001203 0.000144 0.000186 -0.000713 2 H -0.000003 -0.000003 -0.001103 0.000079 -0.000114 -0.000142 3 H 0.000062 -0.000025 0.002055 0.000063 0.000102 0.000144 4 H -0.000001 -0.000003 -0.000964 0.000006 0.000018 -0.000444 5 C 0.000542 0.000121 -0.029936 -0.002371 0.004950 -0.007309 6 C -0.000710 0.001380 -0.000085 0.000703 -0.001632 0.001588 7 H -0.000195 -0.000315 0.003163 0.000257 -0.000846 0.000501 8 H 0.000181 0.000450 -0.001375 -0.000385 0.000694 -0.000112 9 C 0.004479 -0.005894 -0.007395 -0.001285 0.000159 -0.000403 10 H 0.000563 -0.000569 0.000411 -0.000095 -0.000120 0.000038 11 C -0.004797 0.010881 -0.000617 0.000117 -0.000094 -0.000048 12 H 0.001381 0.001073 -0.000020 -0.000042 0.000027 -0.000028 13 H 0.001394 -0.001346 0.000007 0.000019 -0.000012 0.000008 14 H -0.001346 0.009425 -0.000106 -0.000016 -0.000006 -0.000010 15 C 0.000007 -0.000106 0.018010 0.000613 -0.002971 0.003900 16 H 0.000019 -0.000016 0.000613 0.000802 0.000388 -0.001032 17 H -0.000012 -0.000006 -0.002971 0.000388 0.000325 -0.000835 18 H 0.000008 -0.000010 0.003900 -0.001032 -0.000835 0.002001 19 O -0.000352 0.000041 0.006055 -0.000094 -0.000433 0.002249 20 O 0.000114 0.000059 0.006770 0.000652 -0.000189 0.000358 21 H 0.000035 -0.000002 -0.000014 -0.000006 0.000006 -0.000005 22 O -0.001449 0.000905 0.001201 0.000108 -0.000074 0.000034 23 O 0.001093 -0.000497 0.000219 0.000022 0.000003 0.000010 19 20 21 22 23 1 C -0.005489 0.008201 -0.000066 0.004918 0.000421 2 H -0.000595 0.000559 0.000024 -0.000093 -0.000066 3 H 0.002232 -0.003646 -0.000102 -0.000793 0.000022 4 H -0.001842 0.001060 -0.000014 0.000103 -0.000029 5 C -0.015402 -0.003433 -0.000070 -0.007348 0.000439 6 C -0.010184 0.031344 0.000528 0.016134 -0.002581 7 H -0.002616 0.009091 -0.000059 0.002578 0.000038 8 H 0.000279 -0.001734 -0.000035 -0.001351 0.000085 9 C 0.041181 -0.156235 0.003229 -0.055555 -0.011135 10 H 0.002641 -0.044925 -0.000122 0.006703 0.000984 11 C 0.000335 -0.005377 0.000305 -0.004517 -0.000469 12 H 0.000012 -0.000251 0.000033 -0.000296 0.000099 13 H -0.000352 0.000114 0.000035 -0.001449 0.001093 14 H 0.000041 0.000059 -0.000002 0.000905 -0.000497 15 C 0.006055 0.006770 -0.000014 0.001201 0.000219 16 H -0.000094 0.000652 -0.000006 0.000108 0.000022 17 H -0.000433 -0.000189 0.000006 -0.000074 0.000003 18 H 0.002249 0.000358 -0.000005 0.000034 0.000010 19 O 0.110723 -0.056239 0.000360 -0.001700 -0.000791 20 O -0.056239 0.614620 -0.001316 0.011266 0.002725 21 H 0.000360 -0.001316 0.001246 0.000001 -0.000673 22 O -0.001700 0.011266 0.000001 0.098556 -0.006254 23 O -0.000791 0.002725 -0.000673 -0.006254 0.013903 Mulliken charges and spin densities: 1 2 1 C -1.377023 -0.002846 2 H 0.257082 -0.000470 3 H 0.351731 -0.001171 4 H 0.224248 0.000078 5 C 2.249773 0.030011 6 C -0.943228 -0.014062 7 H 0.245398 -0.005689 8 H 0.392065 0.013255 9 C 1.122922 0.495940 10 H 0.374915 -0.112959 11 C -1.118449 0.034203 12 H 0.253754 0.002308 13 H 0.279249 0.001222 14 H 0.286511 0.015454 15 C -1.442711 -0.000980 16 H 0.254921 -0.001353 17 H 0.273865 -0.000472 18 H 0.274499 -0.000251 19 O -0.626188 0.070372 20 O -0.577615 0.413476 21 H 0.188225 0.003283 22 O -0.598596 0.063079 23 O -0.345347 -0.002431 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.543963 -0.004408 5 C 2.249773 0.030011 6 C -0.305765 -0.006496 9 C 1.122922 0.495940 11 C -0.298936 0.053188 15 C -0.639426 -0.003056 19 O -0.626188 0.070372 20 O -0.202700 0.300517 22 O -0.598596 0.063079 23 O -0.157122 0.000852 Electronic spatial extent (au): = 1579.7614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5025 Y= 0.7299 Z= -1.8331 Tot= 2.0360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0215 YY= -56.5379 ZZ= -66.5803 XY= 0.1041 XZ= 6.3582 YZ= -1.5233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3083 YY= 5.1753 ZZ= -4.8670 XY= 0.1041 XZ= 6.3582 YZ= -1.5233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2966 YYY= -12.3856 ZZZ= -5.5983 XYY= 11.7914 XXY= -3.0933 XXZ= 7.9214 XZZ= 5.8091 YZZ= -0.0819 YYZ= 5.6557 XYZ= -4.6187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1261.5152 YYYY= -427.2519 ZZZZ= -338.2994 XXXY= -5.0194 XXXZ= 9.9578 YYYX= -36.1913 YYYZ= -5.5285 ZZZX= -0.6842 ZZZY= 0.4493 XXYY= -259.2552 XXZZ= -264.0660 YYZZ= -130.2934 XXYZ= -15.7386 YYXZ= 2.0081 ZZXY= -3.2492 N-N= 6.174348627089D+02 E-N=-2.492787419328D+03 KE= 5.340599514416D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00065 0.73259 0.26141 0.24436 2 H(1) -0.00015 -0.66141 -0.23601 -0.22062 3 H(1) -0.00004 -0.18914 -0.06749 -0.06309 4 H(1) 0.00047 2.11395 0.75431 0.70514 5 C(13) -0.00062 -0.69914 -0.24947 -0.23321 6 C(13) 0.00504 5.66640 2.02191 1.89011 7 H(1) 0.00018 0.78268 0.27928 0.26107 8 H(1) 0.01142 51.05467 18.21757 17.03000 9 C(13) 0.09004 101.22721 36.12038 33.76576 10 H(1) -0.01809 -80.84431 -28.84726 -26.96676 11 C(13) 0.01390 15.62973 5.57708 5.21352 12 H(1) 0.00078 3.48584 1.24384 1.16275 13 H(1) 0.00153 6.82010 2.43358 2.27494 14 H(1) 0.01300 58.11219 20.73587 19.38414 15 C(13) -0.00166 -1.86427 -0.66522 -0.62185 16 H(1) -0.00002 -0.09284 -0.03313 -0.03097 17 H(1) -0.00021 -0.91964 -0.32815 -0.30676 18 H(1) 0.00000 -0.00083 -0.00030 -0.00028 19 O(17) 0.02026 -12.28088 -4.38212 -4.09646 20 O(17) 0.04273 -25.90240 -9.24262 -8.64011 21 H(1) 0.00094 4.22370 1.50712 1.40887 22 O(17) 0.01228 -7.44603 -2.65693 -2.48373 23 O(17) 0.02348 -14.23189 -5.07829 -4.74725 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002669 0.002496 0.000173 2 Atom -0.000427 -0.000836 0.001263 3 Atom -0.003308 0.003015 0.000293 4 Atom 0.000876 0.000025 -0.000901 5 Atom 0.010359 -0.015984 0.005625 6 Atom -0.007801 -0.004429 0.012230 7 Atom -0.000085 0.001972 -0.001887 8 Atom -0.001833 -0.003683 0.005515 9 Atom -0.253227 -0.132749 0.385975 10 Atom -0.007255 -0.059735 0.066991 11 Atom 0.002379 0.021524 -0.023903 12 Atom -0.006892 0.010657 -0.003765 13 Atom 0.009446 -0.004660 -0.004786 14 Atom -0.002500 0.002152 0.000348 15 Atom 0.002276 -0.002025 -0.000251 16 Atom 0.002238 -0.000675 -0.001563 17 Atom 0.001851 -0.001856 0.000006 18 Atom 0.003507 -0.002364 -0.001143 19 Atom 0.097910 0.025009 -0.122919 20 Atom 0.153141 -0.078532 -0.074609 21 Atom 0.001091 0.002710 -0.003801 22 Atom 0.098625 -0.156543 0.057918 23 Atom -0.016051 0.010123 0.005928 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004962 0.003704 0.005741 2 Atom 0.002153 0.002206 0.002176 3 Atom 0.003820 0.000790 0.005636 4 Atom 0.003651 0.002113 0.002320 5 Atom 0.018241 -0.020354 -0.019748 6 Atom 0.001799 0.000325 -0.019307 7 Atom -0.006329 0.002497 -0.005364 8 Atom -0.001473 0.005235 -0.000431 9 Atom 0.096623 -0.189685 -0.359206 10 Atom 0.070136 -0.124526 -0.097554 11 Atom 0.034806 -0.003606 -0.004482 12 Atom 0.004206 -0.000075 0.006280 13 Atom 0.007255 0.004875 0.001351 14 Atom 0.006445 -0.001888 -0.003395 15 Atom -0.001735 0.002706 -0.001577 16 Atom -0.002903 0.001397 -0.001472 17 Atom -0.000718 0.002274 -0.000786 18 Atom -0.000438 0.001989 -0.000251 19 Atom 0.322952 -0.158682 -0.125682 20 Atom 0.971040 -0.988059 -0.873092 21 Atom -0.006918 -0.000198 -0.001368 22 Atom 0.135383 -0.274245 -0.130829 23 Atom -0.015469 0.010275 -0.015966 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -0.765 -0.273 -0.255 0.8823 -0.4580 -0.1087 1 C(13) Bbb -0.0045 -0.600 -0.214 -0.200 -0.1820 -0.5448 0.8186 Bcc 0.0102 1.365 0.487 0.455 0.4341 0.7024 0.5641 Baa -0.0028 -1.495 -0.534 -0.499 -0.6348 0.7697 -0.0675 2 H(1) Bbb -0.0017 -0.904 -0.323 -0.302 -0.5658 -0.4036 0.7190 Bcc 0.0045 2.399 0.856 0.800 0.5261 0.4947 0.6918 Baa -0.0059 -3.161 -1.128 -1.054 0.7026 -0.5694 0.4269 3 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 -0.6505 -0.2707 0.7096 Bcc 0.0085 4.538 1.619 1.514 0.2885 0.7762 0.5605 Baa -0.0033 -1.772 -0.632 -0.591 -0.5455 0.7897 -0.2808 4 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 -0.5130 -0.0497 0.8570 Bcc 0.0056 3.000 1.070 1.001 0.6628 0.6115 0.4322 Baa -0.0289 -3.876 -1.383 -1.293 -0.2171 0.8969 0.3852 5 C(13) Bbb -0.0122 -1.634 -0.583 -0.545 0.7175 -0.1210 0.6860 Bcc 0.0411 5.510 1.966 1.838 0.6619 0.4253 -0.6172 Baa -0.0174 -2.338 -0.834 -0.780 -0.1724 0.8246 0.5388 6 C(13) Bbb -0.0075 -1.009 -0.360 -0.337 0.9848 0.1321 0.1129 Bcc 0.0249 3.347 1.194 1.116 -0.0219 -0.5501 0.8348 Baa -0.0065 -3.489 -1.245 -1.164 0.4675 0.6933 0.5484 7 H(1) Bbb -0.0036 -1.902 -0.679 -0.635 -0.6923 -0.0987 0.7149 Bcc 0.0101 5.392 1.924 1.798 -0.5497 0.7139 -0.4338 Baa -0.0053 -2.847 -1.016 -0.950 0.7450 0.5760 -0.3365 8 H(1) Bbb -0.0030 -1.598 -0.570 -0.533 -0.4771 0.8126 0.3346 Bcc 0.0083 4.445 1.586 1.483 0.4662 -0.0887 0.8802 Baa -0.3165 -42.465 -15.152 -14.165 0.0279 0.8869 0.4611 9 C(13) Bbb -0.3050 -40.931 -14.605 -13.653 0.9712 -0.1332 0.1974 Bcc 0.6215 83.396 29.758 27.818 -0.2365 -0.4423 0.8651 Baa -0.1130 -60.277 -21.508 -20.106 -0.1219 0.9055 0.4065 10 H(1) Bbb -0.0998 -53.248 -19.000 -17.762 0.8297 -0.1318 0.5424 Bcc 0.2128 113.524 40.508 37.868 -0.5447 -0.4034 0.7352 Baa -0.0244 -3.279 -1.170 -1.094 0.4087 -0.2232 0.8850 11 C(13) Bbb -0.0241 -3.230 -1.152 -1.077 0.6839 -0.5672 -0.4589 Bcc 0.0485 6.509 2.323 2.171 0.6044 0.7928 -0.0792 Baa -0.0086 -4.574 -1.632 -1.526 0.8368 -0.3265 0.4396 12 H(1) Bbb -0.0052 -2.765 -0.986 -0.922 -0.5146 -0.1945 0.8351 Bcc 0.0138 7.338 2.619 2.448 0.1872 0.9250 0.3307 Baa -0.0079 -4.240 -1.513 -1.414 -0.4397 0.8395 0.3193 13 H(1) Bbb -0.0059 -3.156 -1.126 -1.053 -0.1006 -0.3993 0.9113 Bcc 0.0139 7.396 2.639 2.467 0.8925 0.3686 0.2600 Baa -0.0071 -3.762 -1.343 -1.255 0.8062 -0.5882 -0.0642 14 H(1) Bbb -0.0015 -0.778 -0.277 -0.259 0.2998 0.3126 0.9013 Bcc 0.0085 4.540 1.620 1.514 0.5101 0.7459 -0.4283 Baa -0.0030 -0.396 -0.141 -0.132 0.0551 0.8855 0.4613 15 C(13) Bbb -0.0018 -0.246 -0.088 -0.082 -0.6129 -0.3348 0.7157 Bcc 0.0048 0.642 0.229 0.214 0.7882 -0.3222 0.5243 Baa -0.0028 -1.516 -0.541 -0.506 0.2792 0.7667 0.5781 16 H(1) Bbb -0.0018 -0.966 -0.345 -0.322 -0.5321 -0.3776 0.7578 Bcc 0.0047 2.482 0.886 0.828 0.7993 -0.5192 0.3026 Baa -0.0022 -1.147 -0.409 -0.383 -0.0635 0.9141 0.4004 17 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 -0.5836 -0.3595 0.7281 Bcc 0.0036 1.910 0.681 0.637 0.8096 -0.1874 0.5563 Baa -0.0024 -1.288 -0.460 -0.430 0.0156 0.9853 0.1703 18 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.3540 -0.1539 0.9225 Bcc 0.0043 2.283 0.815 0.762 0.9351 -0.0747 0.3464 Baa -0.2653 19.200 6.851 6.405 -0.6925 0.7059 -0.1486 19 O(17) Bbb -0.1916 13.861 4.946 4.624 0.1395 0.3332 0.9325 Bcc 0.4569 -33.061 -11.797 -11.028 0.7078 0.6250 -0.3292 Baa -0.9568 69.233 24.704 23.094 0.5141 0.2479 0.8211 20 O(17) Bbb -0.9402 68.034 24.276 22.694 -0.5906 0.7965 0.1292 Bcc 1.8970 -137.266 -48.980 -45.787 0.6220 0.5514 -0.5559 Baa -0.0057 -3.029 -1.081 -1.011 0.6254 0.5976 0.5017 21 H(1) Bbb -0.0033 -1.734 -0.619 -0.578 -0.4176 -0.2867 0.8622 Bcc 0.0089 4.764 1.700 1.589 -0.6591 0.7487 -0.0703 Baa -0.2191 15.852 5.656 5.288 -0.1189 0.9381 0.3254 22 O(17) Bbb -0.1962 14.194 5.065 4.735 0.7094 -0.1490 0.6889 Bcc 0.4152 -30.046 -10.721 -10.022 0.6948 0.3127 -0.6477 Baa -0.0236 1.704 0.608 0.568 0.9227 0.3651 -0.1238 23 O(17) Bbb -0.0078 0.561 0.200 0.187 -0.1294 0.5959 0.7926 Bcc 0.0313 -2.265 -0.808 -0.756 -0.3632 0.7153 -0.5971 --------------------------------------------------------------------------------- 1\1\GINC-NODE038\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.4548280057,-1.48087,-0.5986212576\H,-1.6163219282,-1. 5501151909,-1.67436932\H,-0.5128429764,-1.9665729833,-0.3633665655\H,- 2.2586921716,-2.0112688675,-0.0893946123\C,-1.4594579568,-0.018804653, -0.1756326341\C,-0.2810091343,0.7852858778,-0.7843894028\H,-0.49378965 71,1.8458653144,-0.6558215918\H,-0.2265671138,0.5810670604,-1.85667500 47\C,1.0506049268,0.4879487466,-0.1391672182\H,0.6176410815,-0.0068327 309,1.0066618637\C,1.9612388721,1.6484014637,0.1605406577\H,1.44790504 94,2.3562481806,0.8091126512\H,2.8699016413,1.31467653,0.6537965369\H, 2.2339591071,2.1595287072,-0.7672661791\C,-2.7814361606,0.6464851647,- 0.5197698746\H,-2.8185698331,1.658432618,-0.117813398\H,-2.9002820575, 0.6967567522,-1.6017470659\H,-3.6120485852,0.0763812508,-0.1061454962\ O,-1.3602366937,0.1206262575,1.24722805\O,-0.2248012259,-0.5261314553, 1.7106869832\H,2.3864739263,-1.7886091478,0.3801011376\O,1.6337271826, -0.5748663035,-0.8246193825\O,2.7673547126,-1.0488145914,-0.1072518772 \\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1481729\S2=0.757921\S2-1= 0.\S2A=0.750034\RMSD=4.406e-09\RMSF=2.549e-06\Dipole=-0.1977828,0.2804 922,-0.7237917\Quadrupole=-0.2309553,3.8267953,-3.59584,0.1173761,4.72 77492,-1.1963861\PG=C01 [X(C6H13O4)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 13 days 16 hours 24 minutes 3.4 seconds. File lengths (MBytes): RWF= 1882 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 02:30:47 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.4548280057,-1.48087,-0.5986212576 H,0,-1.6163219282,-1.5501151909,-1.67436932 H,0,-0.5128429764,-1.9665729833,-0.3633665655 H,0,-2.2586921716,-2.0112688675,-0.0893946123 C,0,-1.4594579568,-0.018804653,-0.1756326341 C,0,-0.2810091343,0.7852858778,-0.7843894028 H,0,-0.4937896571,1.8458653144,-0.6558215918 H,0,-0.2265671138,0.5810670604,-1.8566750047 C,0,1.0506049268,0.4879487466,-0.1391672182 H,0,0.6176410815,-0.0068327309,1.0066618637 C,0,1.9612388721,1.6484014637,0.1605406577 H,0,1.4479050494,2.3562481806,0.8091126512 H,0,2.8699016413,1.31467653,0.6537965369 H,0,2.2339591071,2.1595287072,-0.7672661791 C,0,-2.7814361606,0.6464851647,-0.5197698746 H,0,-2.8185698331,1.658432618,-0.117813398 H,0,-2.9002820575,0.6967567522,-1.6017470659 H,0,-3.6120485852,0.0763812508,-0.1061454962 O,0,-1.3602366937,0.1206262575,1.24722805 O,0,-0.2248012259,-0.5261314553,1.7106869832 H,0,2.3864739263,-1.7886091478,0.3801011376 O,0,1.6337271826,-0.5748663035,-0.8246193825 O,0,2.7673547126,-1.0488145914,-0.1072518772 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.522 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5511 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5194 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4331 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5093 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5052 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3926 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.2145 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0864 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3865 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9643 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4228 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3004 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7272 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.5634 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7319 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.8504 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.605 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.7429 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.119 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.6645 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.1908 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.6559 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.0346 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.059 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.0286 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.6038 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.9058 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.2817 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.796 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 117.84 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 108.0207 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 115.6609 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 109.5495 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.0738 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.0108 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.8816 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.6063 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6697 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.6577 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.8764 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.3864 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.6493 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6696 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.5479 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.0716 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 100.0687 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 109.8569 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 101.2838 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.7063 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 59.5643 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 175.2325 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.3948 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.6654 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -64.6664 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.0663 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -59.6631 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 56.0051 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 165.4776 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 48.443 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -74.3538 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 40.6983 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -76.3363 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 160.8668 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -71.6182 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 171.3472 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 48.5503 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.8049 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.2149 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.4683 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.4904 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.4898 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.173 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.508 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 173.4883 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.8286 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 56.2955 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.2803 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 176.2239 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -137.1619 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 89.4606 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -17.1195 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -150.497 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 100.4644 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -32.9132 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 57.665 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 177.9869 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -61.653 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -172.4041 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -52.0822 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 68.278 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -169.3708 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) 56.1122 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) 53.8218 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 96.5294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454828 -1.480870 -0.598621 2 1 0 -1.616322 -1.550115 -1.674369 3 1 0 -0.512843 -1.966573 -0.363367 4 1 0 -2.258692 -2.011269 -0.089395 5 6 0 -1.459458 -0.018805 -0.175633 6 6 0 -0.281009 0.785286 -0.784389 7 1 0 -0.493790 1.845865 -0.655822 8 1 0 -0.226567 0.581067 -1.856675 9 6 0 1.050605 0.487949 -0.139167 10 1 0 0.617641 -0.006833 1.006662 11 6 0 1.961239 1.648401 0.160541 12 1 0 1.447905 2.356248 0.809113 13 1 0 2.869902 1.314677 0.653797 14 1 0 2.233959 2.159529 -0.767266 15 6 0 -2.781436 0.646485 -0.519770 16 1 0 -2.818570 1.658433 -0.117813 17 1 0 -2.900282 0.696757 -1.601747 18 1 0 -3.612049 0.076381 -0.106145 19 8 0 -1.360237 0.120626 1.247228 20 8 0 -0.224801 -0.526131 1.710687 21 1 0 2.386474 -1.788609 0.380101 22 8 0 1.633727 -0.574866 -0.824619 23 8 0 2.767355 -1.048815 -0.107252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090004 0.000000 3 H 1.085628 1.763471 0.000000 4 H 1.089418 1.771284 1.767780 0.000000 5 C 1.522030 2.148425 2.173735 2.148517 0.000000 6 C 2.558871 2.833588 2.793516 3.494992 1.551093 7 H 3.463240 3.718898 3.823687 4.279393 2.154087 8 H 2.709780 2.550802 2.966883 3.738050 2.169279 9 C 3.219400 3.690941 2.918786 4.147290 2.560966 10 H 3.007465 3.815788 2.644911 3.673200 2.390043 11 C 4.694484 5.137737 4.411757 5.591375 3.820177 12 H 5.013088 5.551292 4.889379 5.798395 3.881154 13 H 5.299709 5.809784 4.821222 6.157655 4.605375 14 H 5.185373 5.423003 4.973205 6.167575 4.328567 15 C 2.508335 2.741468 3.463964 2.742652 1.519430 16 H 3.456326 3.763382 4.303178 3.712274 2.159549 17 H 2.799582 2.588873 3.785073 3.167373 2.149838 18 H 2.705765 3.014588 3.720874 2.487999 2.155814 19 O 2.445587 3.375306 2.769204 2.671846 1.433115 20 O 2.785210 3.800458 2.541562 3.095584 2.310835 21 H 3.975953 4.505564 2.998409 4.674139 4.269923 22 O 3.226622 3.498000 2.599493 4.213637 3.209078 23 O 4.272580 4.682284 3.415783 5.117400 4.351039 6 7 8 9 10 6 C 0.000000 7 H 1.089327 0.000000 8 H 1.092916 1.764418 0.000000 9 C 1.509277 2.120383 2.142352 0.000000 10 H 2.154736 2.726100 3.042534 1.321057 0.000000 11 C 2.581770 2.594726 3.161464 1.505234 2.293682 12 H 2.827776 2.485297 3.614076 2.132516 2.512472 13 H 3.503837 3.648518 4.053242 2.149910 2.635067 14 H 2.865991 2.747984 3.119702 2.142199 3.233021 15 C 2.518219 2.586571 2.884259 3.854158 3.782928 16 H 2.765126 2.393572 3.301944 4.042400 3.980590 17 H 2.745269 2.829564 2.688331 4.218086 4.435608 18 H 3.472518 3.627224 3.844548 4.680899 4.374419 19 O 2.394572 2.710863 3.336379 2.805205 1.996527 20 O 2.819287 3.361411 3.735233 2.465153 1.214509 21 H 3.885414 4.751680 4.176903 2.690149 2.587678 22 O 2.349010 3.227191 2.421160 1.392642 2.169950 23 O 3.621459 4.394902 3.831522 2.304320 2.635868 11 12 13 14 15 11 C 0.000000 12 H 1.088671 0.000000 13 H 1.086435 1.769483 0.000000 14 H 1.093825 1.772442 1.771332 0.000000 15 C 4.894857 4.751478 5.810452 5.244497 0.000000 16 H 4.787917 4.421419 5.750848 5.118685 1.089489 17 H 5.257915 5.241459 6.226100 5.403378 1.089645 18 H 5.796887 5.624822 6.642783 6.241185 1.089046 19 O 3.814077 3.616021 4.435311 4.597124 2.327792 20 O 3.451133 3.452375 3.752703 4.404376 3.589756 21 H 3.470169 4.271394 3.152617 4.114305 5.783316 22 O 2.453716 3.360810 2.698928 2.800086 4.591111 23 O 2.827810 3.764987 2.485116 3.318674 5.816639 16 17 18 19 20 16 H 0.000000 17 H 1.770185 0.000000 18 H 1.769924 1.768700 0.000000 19 O 2.520897 3.289426 2.627591 0.000000 20 O 3.852709 4.430110 3.890674 1.386472 0.000000 21 H 6.262787 6.168837 6.300547 4.293592 3.191092 22 O 5.030919 4.772650 5.334650 3.706762 3.143928 23 O 6.207403 6.115770 6.477874 4.498802 3.539929 21 22 23 21 H 0.000000 22 O 1.868462 0.000000 23 O 0.964302 1.422798 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454239 -1.468730 -0.605317 2 1 0 -1.615963 -1.528116 -1.681620 3 1 0 -0.512574 -1.957238 -0.374631 4 1 0 -2.258411 -2.003121 -0.100773 5 6 0 -1.457715 -0.010550 -0.169112 6 6 0 -0.278772 0.798147 -0.770770 7 1 0 -0.490746 1.857676 -0.632571 8 1 0 -0.224660 0.603601 -1.844870 9 6 0 1.052728 0.493997 -0.128496 10 1 0 0.619589 -0.010815 1.012883 11 6 0 1.964272 1.651016 0.181545 12 1 0 1.451570 2.353343 0.836586 13 1 0 2.872769 1.312169 0.671603 14 1 0 2.237216 2.170319 -0.741645 15 6 0 -2.779257 0.658805 -0.506985 16 1 0 -2.815575 1.667100 -0.095879 17 1 0 -2.898246 0.718955 -1.588442 18 1 0 -3.610223 0.085595 -0.098393 19 8 0 -1.358154 0.115924 1.254935 20 8 0 -0.223121 -0.535841 1.712325 21 1 0 2.386997 -1.788154 0.369915 22 8 0 1.634949 -0.563001 -0.823641 23 8 0 2.768345 -1.044260 -0.110789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0661993 0.8864509 0.8509612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.4505147567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.4348627089 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.79D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts63.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 = 0.7579 S= 0.5040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148172940 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11558231D+03 **** Warning!!: The largest beta MO coefficient is 0.11081380D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.41D+01 3.28D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D+01 4.51D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.36D-01 1.22D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.44D-02 1.15D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.25D-04 1.42D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.10D-06 1.21D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.98D-08 1.36D-05. 57 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 4.48D-10 1.51D-06. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 4.70D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 5.38D-14 1.31D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 8.18D-15 5.52D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 4.82D-15 5.34D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 3.79D-15 3.56D-09. 2 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 4.96D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 560 with 72 vectors. Isotropic polarizability for W= 0.000000 102.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34070 -19.32559 -19.31643 -19.30298 -10.36616 Alpha occ. eigenvalues -- -10.36093 -10.30528 -10.29026 -10.28594 -10.27766 Alpha occ. eigenvalues -- -1.26210 -1.24229 -1.04650 -0.99734 -0.90554 Alpha occ. eigenvalues -- -0.86278 -0.80975 -0.80014 -0.71076 -0.68960 Alpha occ. eigenvalues -- -0.63536 -0.61380 -0.59188 -0.57258 -0.56152 Alpha occ. eigenvalues -- -0.54727 -0.53418 -0.51336 -0.50764 -0.49974 Alpha occ. eigenvalues -- -0.48714 -0.47581 -0.47035 -0.46415 -0.44990 Alpha occ. eigenvalues -- -0.43219 -0.41469 -0.40144 -0.39474 -0.34634 Alpha occ. eigenvalues -- -0.29460 Alpha virt. eigenvalues -- 0.02801 0.03401 0.03479 0.04118 0.04869 Alpha virt. eigenvalues -- 0.05234 0.05518 0.06211 0.06443 0.07370 Alpha virt. eigenvalues -- 0.07666 0.08080 0.08603 0.09421 0.09889 Alpha virt. eigenvalues -- 0.10665 0.10893 0.11200 0.11686 0.12185 Alpha virt. eigenvalues -- 0.12930 0.13127 0.13340 0.13899 0.14199 Alpha virt. eigenvalues -- 0.14463 0.14873 0.14964 0.15570 0.16096 Alpha virt. eigenvalues -- 0.16287 0.16582 0.17265 0.17795 0.17935 Alpha virt. eigenvalues -- 0.18638 0.18985 0.20125 0.20837 0.20929 Alpha virt. eigenvalues -- 0.21242 0.21812 0.21917 0.22644 0.23350 Alpha virt. eigenvalues -- 0.23416 0.24214 0.24689 0.25021 0.25217 Alpha virt. eigenvalues -- 0.25693 0.25766 0.26817 0.26970 0.27472 Alpha virt. eigenvalues -- 0.28080 0.28758 0.28988 0.29279 0.30174 Alpha virt. eigenvalues -- 0.30233 0.30612 0.31245 0.32460 0.32552 Alpha virt. eigenvalues -- 0.32706 0.33485 0.33901 0.34671 0.35189 Alpha virt. eigenvalues -- 0.35393 0.35749 0.36192 0.36599 0.36970 Alpha virt. eigenvalues -- 0.37208 0.37800 0.38153 0.38584 0.38980 Alpha virt. eigenvalues -- 0.39170 0.39602 0.40127 0.40639 0.41023 Alpha virt. eigenvalues -- 0.41248 0.41702 0.41807 0.42640 0.42777 Alpha virt. eigenvalues -- 0.43193 0.43288 0.43587 0.44108 0.44380 Alpha virt. eigenvalues -- 0.44979 0.45552 0.45868 0.46492 0.47044 Alpha virt. eigenvalues -- 0.47903 0.48143 0.48320 0.48819 0.49394 Alpha virt. eigenvalues -- 0.50311 0.50491 0.50670 0.51026 0.51440 Alpha virt. eigenvalues -- 0.51916 0.52611 0.52814 0.53116 0.54038 Alpha virt. eigenvalues -- 0.54724 0.55119 0.55217 0.55953 0.56078 Alpha virt. eigenvalues -- 0.56966 0.57287 0.58312 0.58440 0.59155 Alpha virt. eigenvalues -- 0.59906 0.59984 0.60751 0.61214 0.61500 Alpha virt. eigenvalues -- 0.62049 0.63022 0.63458 0.63759 0.64308 Alpha virt. eigenvalues -- 0.65424 0.65883 0.66815 0.67036 0.67560 Alpha virt. eigenvalues -- 0.67895 0.68750 0.70204 0.71052 0.71230 Alpha virt. eigenvalues -- 0.72174 0.73071 0.73476 0.73831 0.74947 Alpha virt. eigenvalues -- 0.75546 0.75741 0.76499 0.77991 0.78134 Alpha virt. eigenvalues -- 0.78766 0.79321 0.79725 0.80560 0.81151 Alpha virt. eigenvalues -- 0.81762 0.82320 0.82350 0.83164 0.83503 Alpha virt. eigenvalues -- 0.83778 0.84819 0.85428 0.86721 0.86828 Alpha virt. eigenvalues -- 0.87406 0.87710 0.88443 0.88980 0.89326 Alpha virt. eigenvalues -- 0.89725 0.90244 0.90940 0.91500 0.91920 Alpha virt. eigenvalues -- 0.92798 0.93184 0.93395 0.94186 0.94676 Alpha virt. eigenvalues -- 0.94733 0.95656 0.96225 0.96701 0.97605 Alpha virt. eigenvalues -- 0.98305 0.98540 0.98757 0.99522 1.00402 Alpha virt. eigenvalues -- 1.00771 1.01400 1.01565 1.01806 1.02605 Alpha virt. eigenvalues -- 1.03501 1.03775 1.04409 1.05011 1.05691 Alpha virt. eigenvalues -- 1.06332 1.07225 1.07358 1.07991 1.08600 Alpha virt. eigenvalues -- 1.09960 1.10748 1.10834 1.11588 1.11870 Alpha virt. eigenvalues -- 1.12699 1.13664 1.13936 1.14633 1.14906 Alpha virt. eigenvalues -- 1.15641 1.16140 1.17725 1.18023 1.18316 Alpha virt. eigenvalues -- 1.18709 1.19056 1.19921 1.20747 1.21511 Alpha virt. eigenvalues -- 1.22221 1.22711 1.23755 1.24862 1.25321 Alpha virt. eigenvalues -- 1.25675 1.26746 1.27165 1.27985 1.28367 Alpha virt. eigenvalues -- 1.29660 1.29987 1.30500 1.30880 1.31874 Alpha virt. eigenvalues -- 1.32674 1.33555 1.34687 1.34950 1.35963 Alpha virt. eigenvalues -- 1.37321 1.37937 1.38191 1.39480 1.40144 Alpha virt. eigenvalues -- 1.40691 1.40920 1.41258 1.42651 1.43408 Alpha virt. eigenvalues -- 1.44072 1.44421 1.45052 1.45764 1.46506 Alpha virt. eigenvalues -- 1.46993 1.47475 1.48386 1.49295 1.50156 Alpha virt. eigenvalues -- 1.51390 1.51637 1.51744 1.52911 1.53325 Alpha virt. eigenvalues -- 1.53713 1.54597 1.55250 1.55712 1.56599 Alpha virt. eigenvalues -- 1.57547 1.58304 1.58507 1.58727 1.59249 Alpha virt. eigenvalues -- 1.60197 1.61087 1.61322 1.61951 1.62461 Alpha virt. eigenvalues -- 1.63489 1.64034 1.64450 1.64706 1.64941 Alpha virt. eigenvalues -- 1.66111 1.66636 1.67099 1.67413 1.67913 Alpha virt. eigenvalues -- 1.68615 1.69630 1.70269 1.70902 1.71097 Alpha virt. eigenvalues -- 1.72291 1.73850 1.74268 1.74962 1.75225 Alpha virt. eigenvalues -- 1.75732 1.75899 1.77491 1.78088 1.79011 Alpha virt. eigenvalues -- 1.79871 1.80345 1.81426 1.81698 1.81832 Alpha virt. eigenvalues -- 1.83199 1.84039 1.85304 1.85835 1.86706 Alpha virt. eigenvalues -- 1.87779 1.88972 1.89864 1.90413 1.91052 Alpha virt. eigenvalues -- 1.91390 1.92307 1.93406 1.93711 1.94299 Alpha virt. eigenvalues -- 1.95784 1.96906 1.97873 1.98319 1.99892 Alpha virt. eigenvalues -- 2.00062 2.00848 2.01290 2.02783 2.03302 Alpha virt. eigenvalues -- 2.05142 2.05597 2.06565 2.07528 2.09124 Alpha virt. eigenvalues -- 2.09468 2.10472 2.10971 2.11790 2.12466 Alpha virt. eigenvalues -- 2.13215 2.13889 2.14737 2.15869 2.16420 Alpha virt. eigenvalues -- 2.17362 2.18377 2.19109 2.19685 2.20862 Alpha virt. eigenvalues -- 2.22024 2.23315 2.23863 2.24907 2.26576 Alpha virt. eigenvalues -- 2.26788 2.28135 2.29300 2.30270 2.31333 Alpha virt. eigenvalues -- 2.32184 2.33045 2.34710 2.36195 2.36549 Alpha virt. eigenvalues -- 2.36871 2.39978 2.40285 2.41521 2.42609 Alpha virt. eigenvalues -- 2.44306 2.44536 2.46187 2.47670 2.49311 Alpha virt. eigenvalues -- 2.49822 2.51989 2.52522 2.54127 2.54474 Alpha virt. eigenvalues -- 2.55930 2.57918 2.59634 2.61422 2.62384 Alpha virt. eigenvalues -- 2.64944 2.66537 2.67247 2.68058 2.68194 Alpha virt. eigenvalues -- 2.71002 2.71839 2.73391 2.75004 2.75785 Alpha virt. eigenvalues -- 2.77493 2.78931 2.80130 2.80853 2.84736 Alpha virt. eigenvalues -- 2.85835 2.87175 2.88293 2.89513 2.90399 Alpha virt. eigenvalues -- 2.93865 2.96405 2.97056 2.99189 3.02278 Alpha virt. eigenvalues -- 3.03404 3.05848 3.06626 3.07717 3.07939 Alpha virt. eigenvalues -- 3.09665 3.15025 3.15845 3.16914 3.17795 Alpha virt. eigenvalues -- 3.20011 3.20673 3.22809 3.24389 3.25325 Alpha virt. eigenvalues -- 3.26382 3.29102 3.29461 3.31924 3.33606 Alpha virt. eigenvalues -- 3.34289 3.35038 3.36408 3.36970 3.39773 Alpha virt. eigenvalues -- 3.40313 3.41025 3.43451 3.44589 3.45474 Alpha virt. eigenvalues -- 3.46520 3.48405 3.48971 3.50325 3.51152 Alpha virt. eigenvalues -- 3.51672 3.52514 3.52947 3.55006 3.55412 Alpha virt. eigenvalues -- 3.56305 3.58057 3.58386 3.59553 3.61000 Alpha virt. eigenvalues -- 3.61479 3.62551 3.63398 3.65023 3.66019 Alpha virt. eigenvalues -- 3.66648 3.67954 3.68738 3.69565 3.70567 Alpha virt. eigenvalues -- 3.71167 3.71365 3.73070 3.74750 3.75304 Alpha virt. eigenvalues -- 3.75822 3.77239 3.77878 3.79645 3.80255 Alpha virt. eigenvalues -- 3.80935 3.83332 3.84243 3.86211 3.86993 Alpha virt. eigenvalues -- 3.88278 3.88991 3.90585 3.92063 3.93238 Alpha virt. eigenvalues -- 3.93943 3.94661 3.94859 3.96798 3.97349 Alpha virt. eigenvalues -- 3.97900 4.00531 4.00919 4.01866 4.03637 Alpha virt. eigenvalues -- 4.04084 4.04549 4.06025 4.06418 4.07714 Alpha virt. eigenvalues -- 4.09199 4.10730 4.12794 4.13429 4.15046 Alpha virt. eigenvalues -- 4.15883 4.16778 4.18470 4.19300 4.20264 Alpha virt. eigenvalues -- 4.21748 4.22933 4.24133 4.24632 4.26295 Alpha virt. eigenvalues -- 4.27001 4.27966 4.28568 4.30032 4.31555 Alpha virt. eigenvalues -- 4.34385 4.36055 4.36277 4.36890 4.40188 Alpha virt. eigenvalues -- 4.40457 4.40894 4.43712 4.44657 4.46609 Alpha virt. eigenvalues -- 4.48998 4.49818 4.51758 4.52745 4.53821 Alpha virt. eigenvalues -- 4.54584 4.56188 4.57026 4.57534 4.59028 Alpha virt. eigenvalues -- 4.60485 4.60700 4.62634 4.63256 4.63939 Alpha virt. eigenvalues -- 4.64551 4.65435 4.66699 4.67583 4.69735 Alpha virt. eigenvalues -- 4.71238 4.71818 4.72395 4.74810 4.76338 Alpha virt. eigenvalues -- 4.77377 4.79052 4.79998 4.81078 4.81793 Alpha virt. eigenvalues -- 4.85390 4.86700 4.88992 4.89591 4.91642 Alpha virt. eigenvalues -- 4.94445 4.95412 4.96074 4.97625 4.99158 Alpha virt. eigenvalues -- 5.01301 5.02287 5.03952 5.04606 5.05692 Alpha virt. eigenvalues -- 5.08666 5.09220 5.09987 5.10514 5.11849 Alpha virt. eigenvalues -- 5.13509 5.13731 5.15709 5.16681 5.17494 Alpha virt. eigenvalues -- 5.19582 5.20296 5.21083 5.24597 5.25734 Alpha virt. eigenvalues -- 5.26820 5.28336 5.28560 5.30851 5.31605 Alpha virt. eigenvalues -- 5.33993 5.35522 5.36786 5.37071 5.38970 Alpha virt. eigenvalues -- 5.42257 5.43057 5.44718 5.46019 5.49915 Alpha virt. eigenvalues -- 5.51376 5.51871 5.52944 5.55545 5.55877 Alpha virt. eigenvalues -- 5.58575 5.61467 5.63399 5.64434 5.70842 Alpha virt. eigenvalues -- 5.73474 5.74962 5.79642 5.81731 5.83643 Alpha virt. eigenvalues -- 5.86134 5.87203 5.90051 5.91702 5.93429 Alpha virt. eigenvalues -- 5.94793 5.96240 5.99377 6.00656 6.05876 Alpha virt. eigenvalues -- 6.08170 6.09424 6.11882 6.13127 6.13674 Alpha virt. eigenvalues -- 6.20015 6.26610 6.31387 6.32724 6.37367 Alpha virt. eigenvalues -- 6.40075 6.42245 6.46745 6.50838 6.51698 Alpha virt. eigenvalues -- 6.55801 6.58126 6.59536 6.60061 6.61706 Alpha virt. eigenvalues -- 6.63115 6.65586 6.69377 6.71457 6.72614 Alpha virt. eigenvalues -- 6.75186 6.75332 6.77644 6.80248 6.83411 Alpha virt. eigenvalues -- 6.85650 6.91483 6.94170 6.94445 6.97557 Alpha virt. eigenvalues -- 7.01220 7.03033 7.04125 7.07536 7.09441 Alpha virt. eigenvalues -- 7.11271 7.12098 7.15334 7.18840 7.19794 Alpha virt. eigenvalues -- 7.21707 7.26239 7.33813 7.36201 7.42990 Alpha virt. eigenvalues -- 7.46785 7.50968 7.57177 7.62024 7.66376 Alpha virt. eigenvalues -- 7.73739 7.81641 7.85077 8.03875 8.08597 Alpha virt. eigenvalues -- 8.26946 8.40467 8.51405 14.52225 15.31639 Alpha virt. eigenvalues -- 15.87613 15.91553 17.44350 17.68459 18.15146 Alpha virt. eigenvalues -- 18.56942 19.28812 19.77361 Beta occ. eigenvalues -- -19.33875 -19.32544 -19.31438 -19.29192 -10.36059 Beta occ. eigenvalues -- -10.35936 -10.30535 -10.28998 -10.28597 -10.27762 Beta occ. eigenvalues -- -1.25842 -1.22906 -1.04187 -0.98129 -0.89735 Beta occ. eigenvalues -- -0.85621 -0.80771 -0.79974 -0.69945 -0.67882 Beta occ. eigenvalues -- -0.62727 -0.60833 -0.58231 -0.56882 -0.55598 Beta occ. eigenvalues -- -0.54147 -0.52634 -0.50484 -0.49898 -0.49202 Beta occ. eigenvalues -- -0.48524 -0.47058 -0.46573 -0.45990 -0.43663 Beta occ. eigenvalues -- -0.42891 -0.40564 -0.39858 -0.37434 -0.32862 Beta virt. eigenvalues -- -0.04010 0.02987 0.03534 0.03650 0.04340 Beta virt. eigenvalues -- 0.04986 0.05302 0.05729 0.06379 0.06671 Beta virt. eigenvalues -- 0.07425 0.07757 0.08295 0.08720 0.09610 Beta virt. eigenvalues -- 0.10148 0.10819 0.11048 0.11385 0.11789 Beta virt. eigenvalues -- 0.12356 0.13056 0.13225 0.13462 0.14024 Beta virt. eigenvalues -- 0.14347 0.14624 0.15068 0.15098 0.15997 Beta virt. eigenvalues -- 0.16220 0.16473 0.16761 0.17439 0.17914 Beta virt. eigenvalues -- 0.18074 0.18724 0.19161 0.20413 0.20985 Beta virt. eigenvalues -- 0.21071 0.21497 0.21932 0.22156 0.22994 Beta virt. eigenvalues -- 0.23544 0.23605 0.24472 0.24861 0.25256 Beta virt. eigenvalues -- 0.25408 0.25902 0.25985 0.26958 0.27129 Beta virt. eigenvalues -- 0.27590 0.28243 0.28870 0.29132 0.29432 Beta virt. eigenvalues -- 0.30376 0.30413 0.30829 0.31375 0.32597 Beta virt. eigenvalues -- 0.32742 0.32991 0.33714 0.34049 0.34796 Beta virt. eigenvalues -- 0.35373 0.35529 0.35925 0.36418 0.36773 Beta virt. eigenvalues -- 0.37091 0.37282 0.37993 0.38328 0.38702 Beta virt. eigenvalues -- 0.39192 0.39318 0.39687 0.40289 0.40736 Beta virt. eigenvalues -- 0.41318 0.41384 0.41902 0.42031 0.42743 Beta virt. eigenvalues -- 0.43006 0.43382 0.43468 0.43754 0.44235 Beta virt. eigenvalues -- 0.44471 0.45228 0.45669 0.45942 0.46582 Beta virt. eigenvalues -- 0.47397 0.48060 0.48249 0.48489 0.48967 Beta virt. eigenvalues -- 0.49520 0.50453 0.50625 0.50818 0.51170 Beta virt. eigenvalues -- 0.51594 0.52101 0.52703 0.52907 0.53355 Beta virt. eigenvalues -- 0.54153 0.55042 0.55236 0.55336 0.56097 Beta virt. eigenvalues -- 0.56174 0.57158 0.57527 0.58438 0.58535 Beta virt. eigenvalues -- 0.59314 0.59980 0.60078 0.60840 0.61294 Beta virt. eigenvalues -- 0.61651 0.62138 0.63100 0.63611 0.63917 Beta virt. eigenvalues -- 0.64415 0.65514 0.66003 0.66906 0.67233 Beta virt. eigenvalues -- 0.67619 0.67973 0.68842 0.70341 0.71178 Beta virt. eigenvalues -- 0.71352 0.72215 0.73184 0.73538 0.74023 Beta virt. eigenvalues -- 0.75040 0.75605 0.75828 0.76596 0.78111 Beta virt. eigenvalues -- 0.78217 0.78905 0.79443 0.79792 0.80624 Beta virt. eigenvalues -- 0.81222 0.81817 0.82412 0.82427 0.83227 Beta virt. eigenvalues -- 0.83634 0.83868 0.84933 0.85543 0.86803 Beta virt. eigenvalues -- 0.86861 0.87434 0.87816 0.88539 0.89053 Beta virt. eigenvalues -- 0.89396 0.89788 0.90383 0.91047 0.91608 Beta virt. eigenvalues -- 0.91978 0.92886 0.93295 0.93485 0.94319 Beta virt. eigenvalues -- 0.94789 0.94823 0.95734 0.96353 0.96777 Beta virt. eigenvalues -- 0.97710 0.98380 0.98639 0.98944 0.99595 Beta virt. eigenvalues -- 1.00469 1.00856 1.01485 1.01630 1.01948 Beta virt. eigenvalues -- 1.02705 1.03653 1.03831 1.04500 1.05059 Beta virt. eigenvalues -- 1.05795 1.06629 1.07291 1.07547 1.08057 Beta virt. eigenvalues -- 1.08646 1.10014 1.10860 1.10893 1.11688 Beta virt. eigenvalues -- 1.11949 1.12747 1.13729 1.14038 1.14700 Beta virt. eigenvalues -- 1.14981 1.15741 1.16194 1.17872 1.18090 Beta virt. eigenvalues -- 1.18384 1.18801 1.19184 1.19971 1.20820 Beta virt. eigenvalues -- 1.21586 1.22348 1.22760 1.23855 1.24944 Beta virt. eigenvalues -- 1.25426 1.25741 1.26852 1.27203 1.28022 Beta virt. eigenvalues -- 1.28575 1.29753 1.30064 1.30554 1.30904 Beta virt. eigenvalues -- 1.31992 1.32759 1.33662 1.34755 1.34998 Beta virt. eigenvalues -- 1.36069 1.37396 1.37992 1.38248 1.39524 Beta virt. eigenvalues -- 1.40222 1.40765 1.40976 1.41354 1.42712 Beta virt. eigenvalues -- 1.43481 1.44127 1.44532 1.45115 1.45847 Beta virt. eigenvalues -- 1.46602 1.47115 1.47584 1.48498 1.49486 Beta virt. eigenvalues -- 1.50307 1.51558 1.51726 1.51865 1.53030 Beta virt. eigenvalues -- 1.53420 1.53776 1.54699 1.55291 1.55803 Beta virt. eigenvalues -- 1.56644 1.57644 1.58389 1.58733 1.58841 Beta virt. eigenvalues -- 1.59339 1.60274 1.61186 1.61425 1.62098 Beta virt. eigenvalues -- 1.62545 1.63568 1.64119 1.64513 1.64839 Beta virt. eigenvalues -- 1.65044 1.66270 1.66722 1.67237 1.67524 Beta virt. eigenvalues -- 1.68023 1.68720 1.69850 1.70534 1.71030 Beta virt. eigenvalues -- 1.71252 1.72419 1.73934 1.74373 1.75112 Beta virt. eigenvalues -- 1.75384 1.75815 1.75999 1.77663 1.78166 Beta virt. eigenvalues -- 1.79126 1.79966 1.80509 1.81496 1.81819 Beta virt. eigenvalues -- 1.81972 1.83325 1.84177 1.85401 1.86047 Beta virt. eigenvalues -- 1.86777 1.87905 1.89162 1.89953 1.90550 Beta virt. eigenvalues -- 1.91204 1.91534 1.92416 1.93579 1.93910 Beta virt. eigenvalues -- 1.94409 1.95889 1.97018 1.97987 1.98481 Beta virt. eigenvalues -- 2.00026 2.00226 2.00977 2.01398 2.02952 Beta virt. eigenvalues -- 2.03426 2.05285 2.05745 2.06781 2.07723 Beta virt. eigenvalues -- 2.09253 2.09609 2.10578 2.11066 2.11867 Beta virt. eigenvalues -- 2.12543 2.13352 2.13976 2.15011 2.16012 Beta virt. eigenvalues -- 2.16500 2.17544 2.18571 2.19280 2.19804 Beta virt. eigenvalues -- 2.20946 2.22252 2.23583 2.23955 2.25021 Beta virt. eigenvalues -- 2.26730 2.27027 2.28267 2.29457 2.30471 Beta virt. eigenvalues -- 2.31499 2.32355 2.33157 2.34926 2.36343 Beta virt. eigenvalues -- 2.36669 2.37099 2.40250 2.40507 2.41838 Beta virt. eigenvalues -- 2.42752 2.44503 2.44770 2.46503 2.47910 Beta virt. eigenvalues -- 2.49567 2.49919 2.52219 2.52866 2.54455 Beta virt. eigenvalues -- 2.54694 2.56141 2.58240 2.59901 2.61845 Beta virt. eigenvalues -- 2.62604 2.65246 2.66806 2.67488 2.68291 Beta virt. eigenvalues -- 2.68379 2.71298 2.72086 2.73540 2.75439 Beta virt. eigenvalues -- 2.76013 2.77688 2.79111 2.80327 2.81019 Beta virt. eigenvalues -- 2.84966 2.86217 2.87565 2.88558 2.89802 Beta virt. eigenvalues -- 2.90705 2.94172 2.96765 2.97258 2.99620 Beta virt. eigenvalues -- 3.02548 3.03653 3.06263 3.07081 3.08003 Beta virt. eigenvalues -- 3.08097 3.09851 3.15202 3.16105 3.17315 Beta virt. eigenvalues -- 3.18138 3.20199 3.20980 3.22968 3.24754 Beta virt. eigenvalues -- 3.25484 3.26532 3.29370 3.29702 3.32154 Beta virt. eigenvalues -- 3.33816 3.34586 3.35393 3.36594 3.37200 Beta virt. eigenvalues -- 3.40003 3.40485 3.41317 3.43728 3.44699 Beta virt. eigenvalues -- 3.45676 3.46861 3.48570 3.49162 3.50432 Beta virt. eigenvalues -- 3.51533 3.51932 3.52719 3.53293 3.55315 Beta virt. eigenvalues -- 3.55683 3.56409 3.58179 3.58529 3.59834 Beta virt. eigenvalues -- 3.61321 3.61678 3.62798 3.63600 3.65203 Beta virt. eigenvalues -- 3.66246 3.66956 3.68216 3.68898 3.69761 Beta virt. eigenvalues -- 3.70954 3.71272 3.71596 3.73276 3.74971 Beta virt. eigenvalues -- 3.75514 3.76131 3.77371 3.78080 3.79869 Beta virt. eigenvalues -- 3.80521 3.81066 3.83561 3.84389 3.86441 Beta virt. eigenvalues -- 3.87121 3.88565 3.89226 3.90909 3.92283 Beta virt. eigenvalues -- 3.93359 3.94151 3.94847 3.95175 3.96973 Beta virt. eigenvalues -- 3.97562 3.98088 4.00650 4.01083 4.02142 Beta virt. eigenvalues -- 4.04071 4.04267 4.05174 4.06433 4.06759 Beta virt. eigenvalues -- 4.07931 4.09440 4.10992 4.12962 4.13599 Beta virt. eigenvalues -- 4.15259 4.16243 4.16950 4.18816 4.19530 Beta virt. eigenvalues -- 4.20490 4.22077 4.23166 4.24369 4.24921 Beta virt. eigenvalues -- 4.26593 4.27193 4.28242 4.28893 4.30393 Beta virt. eigenvalues -- 4.31749 4.34576 4.36282 4.36416 4.37070 Beta virt. eigenvalues -- 4.40364 4.40584 4.41136 4.43945 4.44881 Beta virt. eigenvalues -- 4.46737 4.49238 4.50033 4.51941 4.52879 Beta virt. eigenvalues -- 4.53943 4.54774 4.56343 4.57343 4.57774 Beta virt. eigenvalues -- 4.59327 4.60724 4.60889 4.62850 4.63442 Beta virt. eigenvalues -- 4.64162 4.64844 4.65671 4.66866 4.67755 Beta virt. eigenvalues -- 4.69888 4.71431 4.72010 4.72569 4.75007 Beta virt. eigenvalues -- 4.76465 4.77576 4.79211 4.80243 4.81435 Beta virt. eigenvalues -- 4.81991 4.85555 4.86863 4.89366 4.89838 Beta virt. eigenvalues -- 4.91775 4.94637 4.95543 4.96234 4.97895 Beta virt. eigenvalues -- 4.99434 5.01608 5.02419 5.04143 5.04842 Beta virt. eigenvalues -- 5.05803 5.08832 5.09526 5.10211 5.10707 Beta virt. eigenvalues -- 5.12040 5.13642 5.13858 5.15832 5.16781 Beta virt. eigenvalues -- 5.17730 5.19691 5.20518 5.21244 5.24796 Beta virt. eigenvalues -- 5.25998 5.27028 5.28548 5.28698 5.30975 Beta virt. eigenvalues -- 5.31881 5.34181 5.35694 5.36987 5.37306 Beta virt. eigenvalues -- 5.39076 5.42399 5.43231 5.44858 5.46133 Beta virt. eigenvalues -- 5.50213 5.51514 5.52058 5.53069 5.55700 Beta virt. eigenvalues -- 5.56089 5.58673 5.61669 5.63659 5.64586 Beta virt. eigenvalues -- 5.71028 5.73799 5.75433 5.80259 5.81848 Beta virt. eigenvalues -- 5.84501 5.86375 5.87273 5.90362 5.91848 Beta virt. eigenvalues -- 5.93605 5.95024 5.96366 5.99521 6.00926 Beta virt. eigenvalues -- 6.05969 6.08243 6.09735 6.11994 6.13364 Beta virt. eigenvalues -- 6.13936 6.20350 6.27236 6.31623 6.33048 Beta virt. eigenvalues -- 6.38030 6.41028 6.42522 6.46974 6.51031 Beta virt. eigenvalues -- 6.52543 6.56019 6.58372 6.59833 6.60472 Beta virt. eigenvalues -- 6.61844 6.63606 6.66102 6.70311 6.72261 Beta virt. eigenvalues -- 6.73036 6.75647 6.75786 6.78049 6.80595 Beta virt. eigenvalues -- 6.83797 6.86109 6.91682 6.94475 6.95387 Beta virt. eigenvalues -- 6.98258 7.01866 7.03285 7.04434 7.08825 Beta virt. eigenvalues -- 7.09976 7.12230 7.12790 7.16600 7.19319 Beta virt. eigenvalues -- 7.20785 7.22895 7.27360 7.35582 7.36515 Beta virt. eigenvalues -- 7.44708 7.47955 7.51542 7.58611 7.64007 Beta virt. eigenvalues -- 7.66721 7.74023 7.82061 7.86047 8.05767 Beta virt. eigenvalues -- 8.10354 8.27092 8.40655 8.51908 14.53573 Beta virt. eigenvalues -- 15.31787 15.87903 15.91778 17.44876 17.68522 Beta virt. eigenvalues -- 18.15156 18.56976 19.29324 19.77407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.776093 0.345724 0.421192 0.490566 -0.514275 0.003496 2 H 0.345724 0.390293 -0.039630 0.017772 0.076545 0.001269 3 H 0.421192 -0.039630 0.442859 -0.020903 -0.166566 -0.049852 4 H 0.490566 0.017772 -0.020903 0.400361 -0.062905 0.025020 5 C -0.514275 0.076545 -0.166566 -0.062905 6.638005 -0.564972 6 C 0.003496 0.001269 -0.049852 0.025020 -0.564972 7.253735 7 H 0.029466 0.005069 -0.003616 0.001368 -0.133489 0.577634 8 H 0.014122 -0.017305 0.014870 -0.003007 0.088603 0.063660 9 C -0.071494 0.011590 -0.006634 -0.003935 0.191608 -0.549093 10 H -0.034432 0.003829 -0.005580 -0.001531 0.012537 -0.094683 11 C -0.000340 -0.000969 -0.003170 -0.000120 -0.030070 -0.095317 12 H 0.000264 -0.000115 -0.000213 -0.000111 0.002616 -0.038806 13 H 0.001656 -0.000103 0.000329 0.000084 -0.013411 0.005196 14 H 0.000328 -0.000061 0.000226 -0.000052 -0.004534 -0.019011 15 C -0.113451 -0.022857 0.022888 -0.037893 -0.881212 0.064029 16 H 0.004469 -0.001993 0.004130 -0.003783 -0.093193 -0.033441 17 H -0.013000 -0.000039 -0.003595 0.001281 -0.054528 -0.001990 18 H -0.027909 -0.006618 0.005020 -0.012726 -0.060179 0.000407 19 O 0.087800 -0.011112 0.014892 -0.019902 -0.638019 0.133599 20 O -0.033363 -0.005681 0.031322 0.005413 -0.051904 0.118839 21 H 0.001822 0.000367 0.003147 -0.000182 -0.000845 -0.004033 22 O 0.002122 -0.003635 -0.013943 0.000229 0.012897 0.147301 23 O 0.006169 0.000578 0.001099 0.000710 -0.002484 0.000243 7 8 9 10 11 12 1 C 0.029466 0.014122 -0.071494 -0.034432 -0.000340 0.000264 2 H 0.005069 -0.017305 0.011590 0.003829 -0.000969 -0.000115 3 H -0.003616 0.014870 -0.006634 -0.005580 -0.003170 -0.000213 4 H 0.001368 -0.003007 -0.003935 -0.001531 -0.000120 -0.000111 5 C -0.133489 0.088603 0.191608 0.012537 -0.030070 0.002616 6 C 0.577634 0.063660 -0.549093 -0.094683 -0.095317 -0.038806 7 H 0.559088 -0.044660 -0.114025 0.017823 -0.039173 -0.022340 8 H -0.044660 0.514030 0.001672 0.005810 -0.009332 0.000303 9 C -0.114025 0.001672 6.567186 0.186655 -0.496644 0.016027 10 H 0.017823 0.005810 0.186655 0.562945 -0.086213 -0.015896 11 C -0.039173 -0.009332 -0.496644 -0.086213 6.602743 0.433587 12 H -0.022340 0.000303 0.016027 -0.015896 0.433587 0.370638 13 H -0.000225 -0.003599 -0.095151 -0.027032 0.463388 0.006640 14 H -0.003399 0.004429 -0.027024 -0.001180 0.416706 0.014046 15 C -0.086129 0.016884 -0.099515 -0.007699 0.002837 -0.000256 16 H -0.024694 0.005231 -0.001329 -0.001109 -0.001790 0.000128 17 H -0.007561 -0.005221 -0.000795 0.001323 0.001509 -0.000033 18 H -0.003518 0.002679 0.003690 -0.001625 -0.001063 0.000260 19 O 0.016020 -0.003173 0.093096 0.093541 -0.010227 0.000903 20 O 0.017686 -0.012779 -0.254811 -0.040421 -0.017493 -0.009359 21 H -0.000241 0.001190 0.016594 0.019378 -0.008361 -0.000880 22 O 0.012970 -0.014545 -0.297238 0.008869 -0.023177 -0.010155 23 O 0.000548 -0.011926 -0.193353 0.029776 0.021138 -0.001004 13 14 15 16 17 18 1 C 0.001656 0.000328 -0.113451 0.004469 -0.013000 -0.027909 2 H -0.000103 -0.000061 -0.022857 -0.001993 -0.000039 -0.006618 3 H 0.000329 0.000226 0.022888 0.004130 -0.003595 0.005020 4 H 0.000084 -0.000052 -0.037893 -0.003783 0.001281 -0.012726 5 C -0.013411 -0.004534 -0.881212 -0.093193 -0.054528 -0.060179 6 C 0.005196 -0.019011 0.064029 -0.033441 -0.001990 0.000407 7 H -0.000225 -0.003399 -0.086129 -0.024694 -0.007561 -0.003518 8 H -0.003599 0.004429 0.016884 0.005231 -0.005221 0.002679 9 C -0.095151 -0.027024 -0.099515 -0.001329 -0.000795 0.003690 10 H -0.027032 -0.001180 -0.007699 -0.001109 0.001323 -0.001625 11 C 0.463388 0.416706 0.002837 -0.001790 0.001509 -0.001063 12 H 0.006640 0.014046 -0.000256 0.000128 -0.000033 0.000260 13 H 0.392202 -0.002084 0.001756 -0.000170 0.000110 -0.000004 14 H -0.002084 0.363357 -0.000029 -0.000251 -0.000091 0.000018 15 C 0.001756 -0.000029 7.181401 0.484357 0.441190 0.427373 16 H -0.000170 -0.000251 0.484357 0.393121 -0.001768 0.002922 17 H 0.000110 -0.000091 0.441190 -0.001768 0.376334 -0.006029 18 H -0.000004 0.000018 0.427373 0.002922 -0.006029 0.391268 19 O -0.000427 0.000554 0.047663 0.016521 -0.002527 0.014744 20 O -0.000158 -0.000978 0.006524 -0.002579 0.001688 -0.002134 21 H -0.004394 0.001043 -0.000093 0.000039 -0.000055 -0.000058 22 O 0.009866 -0.024358 -0.006845 0.000229 -0.000248 -0.000953 23 O -0.013717 -0.004164 0.001788 0.000031 0.000177 -0.000062 19 20 21 22 23 1 C 0.087800 -0.033363 0.001822 0.002122 0.006169 2 H -0.011112 -0.005681 0.000367 -0.003635 0.000578 3 H 0.014892 0.031322 0.003147 -0.013943 0.001099 4 H -0.019902 0.005413 -0.000182 0.000229 0.000710 5 C -0.638019 -0.051904 -0.000845 0.012897 -0.002484 6 C 0.133599 0.118839 -0.004033 0.147301 0.000243 7 H 0.016020 0.017686 -0.000241 0.012970 0.000548 8 H -0.003173 -0.012779 0.001190 -0.014545 -0.011926 9 C 0.093096 -0.254811 0.016594 -0.297238 -0.193353 10 H 0.093541 -0.040421 0.019378 0.008869 0.029776 11 C -0.010227 -0.017493 -0.008361 -0.023177 0.021138 12 H 0.000903 -0.009359 -0.000880 -0.010155 -0.001004 13 H -0.000427 -0.000158 -0.004394 0.009866 -0.013717 14 H 0.000554 -0.000978 0.001043 -0.024358 -0.004164 15 C 0.047663 0.006524 -0.000093 -0.006845 0.001788 16 H 0.016521 -0.002579 0.000039 0.000229 0.000031 17 H -0.002527 0.001688 -0.000055 -0.000248 0.000177 18 H 0.014744 -0.002134 -0.000058 -0.000953 -0.000062 19 O 9.076737 -0.282865 -0.000170 0.000518 -0.001977 20 O -0.282865 9.090984 0.003947 0.012701 0.003035 21 H -0.000170 0.003947 0.572577 0.014615 0.196369 22 O 0.000518 0.012701 0.014615 8.947101 -0.175727 23 O -0.001977 0.003035 0.196369 -0.175727 8.488099 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002961 0.000340 0.000444 -0.000148 -0.004800 0.014612 2 H 0.000340 -0.000309 0.000265 0.000499 0.000847 -0.000373 3 H 0.000444 0.000265 0.001734 -0.000861 -0.005696 0.000913 4 H -0.000148 0.000499 -0.000861 0.001260 0.001394 0.000260 5 C -0.004800 0.000847 -0.005696 0.001394 0.110995 -0.021366 6 C 0.014612 -0.000373 0.000913 0.000260 -0.021366 0.016622 7 H 0.001827 -0.000120 0.000168 0.000109 -0.023734 0.016767 8 H -0.003486 -0.000202 0.000155 -0.000218 0.009662 -0.000125 9 C -0.017686 0.000365 0.002118 0.000303 0.023288 -0.081976 10 H -0.000445 -0.000309 -0.000654 -0.000338 -0.010208 -0.006085 11 C 0.000584 -0.000035 0.000156 -0.000061 0.008323 0.009245 12 H -0.000054 0.000018 -0.000025 -0.000011 0.001120 0.000960 13 H 0.000211 -0.000003 0.000062 -0.000001 0.000542 -0.000710 14 H -0.000088 -0.000003 -0.000025 -0.000003 0.000121 0.001380 15 C 0.001203 -0.001103 0.002055 -0.000964 -0.029936 -0.000085 16 H 0.000144 0.000079 0.000063 0.000006 -0.002371 0.000703 17 H 0.000186 -0.000114 0.000102 0.000018 0.004950 -0.001632 18 H -0.000713 -0.000142 0.000144 -0.000444 -0.007309 0.001588 19 O -0.005489 -0.000595 0.002232 -0.001842 -0.015402 -0.010184 20 O 0.008201 0.000559 -0.003646 0.001060 -0.003433 0.031344 21 H -0.000066 0.000024 -0.000102 -0.000014 -0.000070 0.000528 22 O 0.004918 -0.000093 -0.000793 0.000103 -0.007348 0.016134 23 O 0.000421 -0.000066 0.000022 -0.000029 0.000439 -0.002581 7 8 9 10 11 12 1 C 0.001827 -0.003486 -0.017686 -0.000445 0.000584 -0.000054 2 H -0.000120 -0.000202 0.000365 -0.000309 -0.000035 0.000018 3 H 0.000168 0.000155 0.002118 -0.000654 0.000156 -0.000025 4 H 0.000109 -0.000218 0.000303 -0.000338 -0.000061 -0.000011 5 C -0.023734 0.009662 0.023288 -0.010208 0.008323 0.001120 6 C 0.016767 -0.000125 -0.081976 -0.006085 0.009245 0.000960 7 H 0.011160 -0.007464 -0.013541 -0.001178 -0.001216 -0.000064 8 H -0.007464 0.012142 0.001567 -0.001164 0.005350 0.000343 9 C -0.013541 0.001567 0.755022 0.012848 0.003380 -0.000894 10 H -0.001178 -0.001164 0.012848 -0.085326 0.012197 0.002195 11 C -0.001216 0.005350 0.003380 0.012197 0.004122 -0.003560 12 H -0.000064 0.000343 -0.000894 0.002195 -0.003560 0.000293 13 H -0.000195 0.000181 0.004479 0.000563 -0.004797 0.001381 14 H -0.000315 0.000450 -0.005894 -0.000569 0.010881 0.001073 15 C 0.003163 -0.001375 -0.007395 0.000411 -0.000617 -0.000020 16 H 0.000257 -0.000385 -0.001285 -0.000095 0.000117 -0.000042 17 H -0.000846 0.000694 0.000159 -0.000120 -0.000094 0.000027 18 H 0.000501 -0.000112 -0.000403 0.000038 -0.000048 -0.000028 19 O -0.002616 0.000279 0.041181 0.002641 0.000335 0.000012 20 O 0.009091 -0.001734 -0.156235 -0.044925 -0.005377 -0.000251 21 H -0.000059 -0.000035 0.003229 -0.000122 0.000305 0.000033 22 O 0.002578 -0.001351 -0.055555 0.006703 -0.004517 -0.000296 23 O 0.000038 0.000085 -0.011135 0.000984 -0.000469 0.000099 13 14 15 16 17 18 1 C 0.000211 -0.000088 0.001203 0.000144 0.000186 -0.000713 2 H -0.000003 -0.000003 -0.001103 0.000079 -0.000114 -0.000142 3 H 0.000062 -0.000025 0.002055 0.000063 0.000102 0.000144 4 H -0.000001 -0.000003 -0.000964 0.000006 0.000018 -0.000444 5 C 0.000542 0.000121 -0.029936 -0.002371 0.004950 -0.007309 6 C -0.000710 0.001380 -0.000085 0.000703 -0.001632 0.001588 7 H -0.000195 -0.000315 0.003163 0.000257 -0.000846 0.000501 8 H 0.000181 0.000450 -0.001375 -0.000385 0.000694 -0.000112 9 C 0.004479 -0.005894 -0.007395 -0.001285 0.000159 -0.000403 10 H 0.000563 -0.000569 0.000411 -0.000095 -0.000120 0.000038 11 C -0.004797 0.010881 -0.000617 0.000117 -0.000094 -0.000048 12 H 0.001381 0.001073 -0.000020 -0.000042 0.000027 -0.000028 13 H 0.001394 -0.001346 0.000007 0.000019 -0.000012 0.000008 14 H -0.001346 0.009425 -0.000106 -0.000016 -0.000006 -0.000010 15 C 0.000007 -0.000106 0.018010 0.000614 -0.002971 0.003900 16 H 0.000019 -0.000016 0.000614 0.000802 0.000388 -0.001032 17 H -0.000012 -0.000006 -0.002971 0.000388 0.000325 -0.000835 18 H 0.000008 -0.000010 0.003900 -0.001032 -0.000835 0.002001 19 O -0.000352 0.000041 0.006055 -0.000094 -0.000433 0.002249 20 O 0.000114 0.000059 0.006770 0.000652 -0.000189 0.000358 21 H 0.000035 -0.000002 -0.000014 -0.000006 0.000006 -0.000005 22 O -0.001449 0.000905 0.001201 0.000108 -0.000074 0.000034 23 O 0.001093 -0.000497 0.000219 0.000022 0.000003 0.000010 19 20 21 22 23 1 C -0.005489 0.008201 -0.000066 0.004918 0.000421 2 H -0.000595 0.000559 0.000024 -0.000093 -0.000066 3 H 0.002232 -0.003646 -0.000102 -0.000793 0.000022 4 H -0.001842 0.001060 -0.000014 0.000103 -0.000029 5 C -0.015402 -0.003433 -0.000070 -0.007348 0.000439 6 C -0.010184 0.031344 0.000528 0.016134 -0.002581 7 H -0.002616 0.009091 -0.000059 0.002578 0.000038 8 H 0.000279 -0.001734 -0.000035 -0.001351 0.000085 9 C 0.041181 -0.156235 0.003229 -0.055555 -0.011135 10 H 0.002641 -0.044925 -0.000122 0.006703 0.000984 11 C 0.000335 -0.005377 0.000305 -0.004517 -0.000469 12 H 0.000012 -0.000251 0.000033 -0.000296 0.000099 13 H -0.000352 0.000114 0.000035 -0.001449 0.001093 14 H 0.000041 0.000059 -0.000002 0.000905 -0.000497 15 C 0.006055 0.006770 -0.000014 0.001201 0.000219 16 H -0.000094 0.000652 -0.000006 0.000108 0.000022 17 H -0.000433 -0.000189 0.000006 -0.000074 0.000003 18 H 0.002249 0.000358 -0.000005 0.000034 0.000010 19 O 0.110723 -0.056239 0.000360 -0.001700 -0.000791 20 O -0.056239 0.614619 -0.001316 0.011266 0.002725 21 H 0.000360 -0.001316 0.001246 0.000001 -0.000674 22 O -0.001700 0.011266 0.000001 0.098556 -0.006254 23 O -0.000791 0.002725 -0.000674 -0.006254 0.013903 Mulliken charges and spin densities: 1 2 1 C -1.377023 -0.002846 2 H 0.257082 -0.000470 3 H 0.351731 -0.001171 4 H 0.224248 0.000078 5 C 2.249773 0.030011 6 C -0.943228 -0.014062 7 H 0.245398 -0.005689 8 H 0.392065 0.013255 9 C 1.122922 0.495940 10 H 0.374915 -0.112959 11 C -1.118449 0.034203 12 H 0.253754 0.002308 13 H 0.279249 0.001222 14 H 0.286511 0.015454 15 C -1.442711 -0.000980 16 H 0.254921 -0.001353 17 H 0.273865 -0.000472 18 H 0.274499 -0.000251 19 O -0.626188 0.070372 20 O -0.577614 0.413476 21 H 0.188225 0.003283 22 O -0.598595 0.063079 23 O -0.345348 -0.002431 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.543963 -0.004408 5 C 2.249773 0.030011 6 C -0.305765 -0.006496 9 C 1.122922 0.495940 11 C -0.298936 0.053188 15 C -0.639426 -0.003056 19 O -0.626188 0.070372 20 O -0.202699 0.300517 22 O -0.598595 0.063079 23 O -0.157122 0.000852 APT charges: 1 1 C -0.028680 2 H 0.004837 3 H 0.015431 4 H -0.001645 5 C 0.449511 6 C -0.131976 7 H -0.010700 8 H 0.033096 9 C 0.707364 10 H -0.221911 11 C -0.056871 12 H 0.021401 13 H 0.031448 14 H -0.031646 15 C 0.024449 16 H 0.002291 17 H 0.001987 18 H -0.000174 19 O -0.467712 20 O 0.082852 21 H 0.237425 22 O -0.412934 23 O -0.247839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010058 5 C 0.449511 6 C -0.109581 9 C 0.707364 11 C -0.035668 15 C 0.028553 19 O -0.467712 20 O -0.139059 22 O -0.412934 23 O -0.010415 Electronic spatial extent (au): = 1579.7614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5025 Y= 0.7299 Z= -1.8331 Tot= 2.0360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0215 YY= -56.5379 ZZ= -66.5803 XY= 0.1041 XZ= 6.3582 YZ= -1.5233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3083 YY= 5.1753 ZZ= -4.8670 XY= 0.1041 XZ= 6.3582 YZ= -1.5233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2966 YYY= -12.3856 ZZZ= -5.5983 XYY= 11.7914 XXY= -3.0933 XXZ= 7.9214 XZZ= 5.8091 YZZ= -0.0819 YYZ= 5.6557 XYZ= -4.6187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1261.5152 YYYY= -427.2520 ZZZZ= -338.2994 XXXY= -5.0194 XXXZ= 9.9578 YYYX= -36.1913 YYYZ= -5.5284 ZZZX= -0.6842 ZZZY= 0.4493 XXYY= -259.2552 XXZZ= -264.0660 YYZZ= -130.2934 XXYZ= -15.7386 YYXZ= 2.0081 ZZXY= -3.2492 N-N= 6.174348627089D+02 E-N=-2.492787414074D+03 KE= 5.340599496887D+02 Exact polarizability: 123.671 2.775 93.889 -3.293 -4.768 89.690 Approx polarizability: 117.269 -2.081 100.231 -3.788 -6.979 107.163 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00065 0.73258 0.26140 0.24436 2 H(1) -0.00015 -0.66140 -0.23601 -0.22062 3 H(1) -0.00004 -0.18914 -0.06749 -0.06309 4 H(1) 0.00047 2.11395 0.75431 0.70514 5 C(13) -0.00062 -0.69911 -0.24946 -0.23320 6 C(13) 0.00504 5.66635 2.02189 1.89009 7 H(1) 0.00018 0.78271 0.27929 0.26108 8 H(1) 0.01142 51.05459 18.21755 17.02998 9 C(13) 0.09004 101.22731 36.12042 33.76580 10 H(1) -0.01809 -80.84426 -28.84724 -26.96674 11 C(13) 0.01390 15.62970 5.57707 5.21351 12 H(1) 0.00078 3.48587 1.24384 1.16276 13 H(1) 0.00153 6.82007 2.43357 2.27493 14 H(1) 0.01300 58.11217 20.73587 19.38413 15 C(13) -0.00166 -1.86427 -0.66522 -0.62185 16 H(1) -0.00002 -0.09285 -0.03313 -0.03097 17 H(1) -0.00021 -0.91963 -0.32815 -0.30676 18 H(1) 0.00000 -0.00084 -0.00030 -0.00028 19 O(17) 0.02026 -12.28079 -4.38209 -4.09643 20 O(17) 0.04273 -25.90242 -9.24263 -8.64012 21 H(1) 0.00094 4.22371 1.50713 1.40888 22 O(17) 0.01228 -7.44615 -2.65697 -2.48377 23 O(17) 0.02348 -14.23194 -5.07831 -4.74727 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002669 0.002496 0.000173 2 Atom -0.000427 -0.000836 0.001263 3 Atom -0.003308 0.003015 0.000293 4 Atom 0.000876 0.000025 -0.000901 5 Atom 0.010359 -0.015984 0.005625 6 Atom -0.007801 -0.004429 0.012230 7 Atom -0.000085 0.001972 -0.001887 8 Atom -0.001833 -0.003683 0.005515 9 Atom -0.253227 -0.132749 0.385975 10 Atom -0.007255 -0.059735 0.066991 11 Atom 0.002379 0.021524 -0.023903 12 Atom -0.006892 0.010657 -0.003765 13 Atom 0.009446 -0.004660 -0.004786 14 Atom -0.002500 0.002152 0.000348 15 Atom 0.002276 -0.002025 -0.000251 16 Atom 0.002238 -0.000675 -0.001563 17 Atom 0.001851 -0.001856 0.000006 18 Atom 0.003507 -0.002364 -0.001143 19 Atom 0.097910 0.025009 -0.122919 20 Atom 0.153141 -0.078531 -0.074610 21 Atom 0.001091 0.002710 -0.003801 22 Atom 0.098625 -0.156543 0.057918 23 Atom -0.016051 0.010123 0.005928 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004962 0.003704 0.005741 2 Atom 0.002153 0.002206 0.002176 3 Atom 0.003820 0.000790 0.005636 4 Atom 0.003651 0.002113 0.002320 5 Atom 0.018240 -0.020354 -0.019748 6 Atom 0.001799 0.000325 -0.019307 7 Atom -0.006329 0.002497 -0.005364 8 Atom -0.001473 0.005235 -0.000431 9 Atom 0.096623 -0.189685 -0.359206 10 Atom 0.070136 -0.124526 -0.097554 11 Atom 0.034806 -0.003606 -0.004482 12 Atom 0.004206 -0.000075 0.006280 13 Atom 0.007255 0.004875 0.001351 14 Atom 0.006445 -0.001888 -0.003395 15 Atom -0.001735 0.002706 -0.001577 16 Atom -0.002903 0.001397 -0.001472 17 Atom -0.000718 0.002274 -0.000786 18 Atom -0.000438 0.001989 -0.000251 19 Atom 0.322951 -0.158681 -0.125682 20 Atom 0.971040 -0.988058 -0.873091 21 Atom -0.006918 -0.000198 -0.001368 22 Atom 0.135383 -0.274245 -0.130829 23 Atom -0.015469 0.010275 -0.015966 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -0.765 -0.273 -0.255 0.8823 -0.4580 -0.1087 1 C(13) Bbb -0.0045 -0.600 -0.214 -0.200 -0.1820 -0.5448 0.8186 Bcc 0.0102 1.365 0.487 0.455 0.4341 0.7024 0.5641 Baa -0.0028 -1.495 -0.534 -0.499 -0.6348 0.7697 -0.0675 2 H(1) Bbb -0.0017 -0.904 -0.323 -0.302 -0.5658 -0.4036 0.7190 Bcc 0.0045 2.399 0.856 0.800 0.5261 0.4947 0.6918 Baa -0.0059 -3.161 -1.128 -1.054 0.7026 -0.5694 0.4269 3 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 -0.6505 -0.2707 0.7096 Bcc 0.0085 4.538 1.619 1.514 0.2885 0.7762 0.5605 Baa -0.0033 -1.772 -0.632 -0.591 -0.5455 0.7897 -0.2808 4 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 -0.5130 -0.0497 0.8570 Bcc 0.0056 3.000 1.070 1.001 0.6628 0.6115 0.4322 Baa -0.0289 -3.876 -1.383 -1.293 -0.2171 0.8969 0.3852 5 C(13) Bbb -0.0122 -1.634 -0.583 -0.545 0.7175 -0.1210 0.6860 Bcc 0.0411 5.510 1.966 1.838 0.6619 0.4253 -0.6172 Baa -0.0174 -2.338 -0.834 -0.780 -0.1724 0.8246 0.5388 6 C(13) Bbb -0.0075 -1.009 -0.360 -0.337 0.9848 0.1321 0.1129 Bcc 0.0249 3.347 1.194 1.116 -0.0219 -0.5501 0.8348 Baa -0.0065 -3.489 -1.245 -1.164 0.4675 0.6933 0.5484 7 H(1) Bbb -0.0036 -1.902 -0.679 -0.635 -0.6923 -0.0987 0.7149 Bcc 0.0101 5.392 1.924 1.798 -0.5497 0.7139 -0.4338 Baa -0.0053 -2.847 -1.016 -0.950 0.7450 0.5760 -0.3365 8 H(1) Bbb -0.0030 -1.598 -0.570 -0.533 -0.4771 0.8126 0.3346 Bcc 0.0083 4.445 1.586 1.483 0.4662 -0.0887 0.8802 Baa -0.3165 -42.465 -15.152 -14.165 0.0279 0.8869 0.4611 9 C(13) Bbb -0.3050 -40.931 -14.605 -13.653 0.9712 -0.1332 0.1974 Bcc 0.6215 83.396 29.758 27.818 -0.2365 -0.4423 0.8651 Baa -0.1130 -60.277 -21.508 -20.106 -0.1219 0.9055 0.4065 10 H(1) Bbb -0.0998 -53.248 -19.000 -17.762 0.8297 -0.1318 0.5424 Bcc 0.2128 113.524 40.508 37.868 -0.5447 -0.4034 0.7352 Baa -0.0244 -3.279 -1.170 -1.094 0.4087 -0.2232 0.8850 11 C(13) Bbb -0.0241 -3.230 -1.152 -1.077 0.6839 -0.5672 -0.4588 Bcc 0.0485 6.509 2.323 2.171 0.6044 0.7928 -0.0792 Baa -0.0086 -4.574 -1.632 -1.526 0.8368 -0.3265 0.4396 12 H(1) Bbb -0.0052 -2.765 -0.986 -0.922 -0.5146 -0.1945 0.8351 Bcc 0.0138 7.338 2.619 2.448 0.1872 0.9250 0.3307 Baa -0.0079 -4.240 -1.513 -1.414 -0.4397 0.8395 0.3193 13 H(1) Bbb -0.0059 -3.156 -1.126 -1.053 -0.1006 -0.3993 0.9113 Bcc 0.0139 7.396 2.639 2.467 0.8925 0.3686 0.2600 Baa -0.0071 -3.762 -1.343 -1.255 0.8062 -0.5882 -0.0642 14 H(1) Bbb -0.0015 -0.778 -0.277 -0.259 0.2998 0.3126 0.9013 Bcc 0.0085 4.540 1.620 1.514 0.5101 0.7459 -0.4283 Baa -0.0030 -0.396 -0.141 -0.132 0.0551 0.8855 0.4613 15 C(13) Bbb -0.0018 -0.246 -0.088 -0.082 -0.6129 -0.3348 0.7157 Bcc 0.0048 0.642 0.229 0.214 0.7882 -0.3222 0.5243 Baa -0.0028 -1.516 -0.541 -0.506 0.2792 0.7667 0.5781 16 H(1) Bbb -0.0018 -0.966 -0.345 -0.322 -0.5321 -0.3776 0.7578 Bcc 0.0047 2.482 0.886 0.828 0.7993 -0.5192 0.3026 Baa -0.0022 -1.147 -0.409 -0.383 -0.0635 0.9141 0.4004 17 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 -0.5836 -0.3595 0.7281 Bcc 0.0036 1.910 0.681 0.637 0.8096 -0.1874 0.5563 Baa -0.0024 -1.288 -0.460 -0.430 0.0156 0.9853 0.1703 18 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.3540 -0.1539 0.9225 Bcc 0.0043 2.283 0.815 0.762 0.9351 -0.0747 0.3464 Baa -0.2653 19.200 6.851 6.405 -0.6925 0.7059 -0.1486 19 O(17) Bbb -0.1916 13.861 4.946 4.624 0.1395 0.3332 0.9325 Bcc 0.4569 -33.061 -11.797 -11.028 0.7078 0.6250 -0.3292 Baa -0.9568 69.233 24.704 23.094 0.5141 0.2479 0.8211 20 O(17) Bbb -0.9402 68.034 24.276 22.694 -0.5906 0.7965 0.1293 Bcc 1.8970 -137.266 -48.980 -45.787 0.6220 0.5514 -0.5559 Baa -0.0057 -3.029 -1.081 -1.011 0.6254 0.5976 0.5017 21 H(1) Bbb -0.0033 -1.734 -0.619 -0.578 -0.4176 -0.2867 0.8622 Bcc 0.0089 4.764 1.700 1.589 -0.6591 0.7487 -0.0703 Baa -0.2191 15.852 5.656 5.288 -0.1189 0.9381 0.3254 22 O(17) Bbb -0.1962 14.194 5.065 4.735 0.7094 -0.1490 0.6889 Bcc 0.4152 -30.046 -10.721 -10.022 0.6948 0.3127 -0.6477 Baa -0.0236 1.704 0.608 0.568 0.9227 0.3651 -0.1238 23 O(17) Bbb -0.0078 0.561 0.200 0.187 -0.1294 0.5959 0.7926 Bcc 0.0313 -2.265 -0.808 -0.756 -0.3632 0.7153 -0.5971 --------------------------------------------------------------------------------- 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 ----1834.0436 -6.7379 -0.0008 -0.0004 0.0001 1.8113 Low frequencies --- 8.2563 62.3362 91.2756 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 45.5531036 49.1342347 24.0846841 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 -- -1834.0435 62.3051 91.2703 Red. masses -- 1.1219 3.9331 4.1108 Frc consts -- 2.2234 0.0090 0.0202 IR Inten -- 1191.0520 4.0427 2.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.02 -0.11 -0.19 0.02 -0.07 2 1 0.00 0.00 0.00 0.19 0.09 -0.12 -0.33 0.08 -0.05 3 1 0.00 -0.01 0.00 0.17 0.07 -0.11 -0.20 -0.06 -0.20 4 1 0.00 0.00 0.00 0.16 -0.06 -0.18 -0.17 0.06 0.01 5 6 0.00 0.00 0.01 0.04 -0.01 -0.01 -0.03 0.00 -0.01 6 6 0.00 0.00 0.00 -0.02 0.13 0.06 0.00 -0.09 -0.09 7 1 0.01 0.00 0.01 -0.06 0.10 0.20 0.01 -0.07 -0.23 8 1 0.01 0.00 0.00 -0.04 0.26 0.03 0.00 -0.22 -0.06 9 6 0.02 0.02 -0.06 0.00 0.11 -0.01 0.00 0.01 -0.05 10 1 -0.60 -0.42 0.68 0.04 0.15 0.02 0.04 0.00 -0.05 11 6 0.00 -0.01 0.01 0.10 0.06 -0.15 -0.08 0.08 -0.11 12 1 0.00 0.00 0.00 0.21 0.14 -0.14 -0.13 0.09 -0.16 13 1 0.01 0.01 0.00 0.12 0.02 -0.22 -0.06 0.17 -0.08 14 1 -0.01 -0.01 0.00 0.05 -0.01 -0.21 -0.11 0.05 -0.14 15 6 0.00 0.00 0.00 -0.01 -0.08 0.04 0.01 0.14 0.13 16 1 0.00 0.00 0.00 -0.09 -0.11 0.09 0.13 0.11 0.21 17 1 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.07 0.23 0.15 18 1 0.00 0.00 0.00 0.03 -0.17 0.01 -0.02 0.19 0.15 19 8 -0.03 0.01 -0.01 0.02 -0.10 0.00 0.08 -0.07 -0.01 20 8 0.05 0.01 -0.01 0.09 0.01 -0.03 0.08 -0.14 -0.12 21 1 0.00 0.00 0.00 -0.39 0.02 0.23 -0.02 0.11 0.26 22 8 -0.01 0.00 0.01 -0.10 0.02 0.04 0.09 -0.01 0.06 23 8 0.00 0.00 0.00 -0.22 -0.12 0.14 0.03 0.06 0.22 4 5 6 A A A Frequencies -- 122.7717 171.4868 201.9551 Red. masses -- 3.4341 1.1162 1.0949 Frc consts -- 0.0305 0.0193 0.0263 IR Inten -- 9.2470 1.3423 0.3439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.09 -0.04 -0.02 0.00 0.01 0.00 -0.01 2 1 0.21 0.10 -0.13 0.47 -0.01 -0.07 0.08 0.01 -0.02 3 1 -0.12 -0.05 0.10 -0.23 -0.17 0.47 -0.02 -0.01 0.06 4 1 -0.19 0.05 -0.30 -0.36 0.12 -0.38 -0.03 0.01 -0.06 5 6 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.10 0.00 -0.01 0.00 -0.01 0.01 -0.03 7 1 0.01 0.01 0.19 -0.01 -0.01 0.02 -0.01 0.01 -0.05 8 1 0.01 0.12 0.08 0.00 0.00 0.00 -0.01 -0.02 -0.02 9 6 0.01 -0.01 0.07 0.01 0.01 -0.01 -0.01 0.01 -0.02 10 1 -0.03 0.08 0.12 0.02 0.01 -0.01 0.00 0.02 -0.03 11 6 0.10 -0.01 -0.17 -0.02 0.02 0.01 0.02 -0.03 0.04 12 1 0.17 0.16 -0.31 0.00 -0.04 0.09 -0.17 0.23 -0.38 13 1 0.09 0.03 -0.13 0.03 0.02 -0.07 -0.24 -0.01 0.53 14 1 0.11 -0.23 -0.29 -0.09 0.09 0.03 0.50 -0.34 0.00 15 6 0.01 0.04 -0.02 0.02 0.01 0.00 -0.02 -0.02 0.03 16 1 0.02 0.04 0.00 0.11 0.09 -0.18 0.01 0.02 -0.05 17 1 0.03 0.06 -0.02 -0.07 -0.18 0.00 -0.10 -0.11 0.04 18 1 -0.02 0.06 -0.05 0.02 0.13 0.17 0.01 0.02 0.14 19 8 -0.09 -0.09 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 20 8 -0.05 -0.02 0.03 0.03 0.02 0.01 0.02 0.00 -0.01 21 1 0.38 0.14 0.11 -0.06 -0.04 -0.05 0.00 -0.03 -0.05 22 8 -0.10 -0.12 0.15 0.02 0.03 -0.03 -0.01 0.01 -0.01 23 8 0.15 0.13 -0.08 -0.02 -0.02 0.01 -0.02 0.02 0.01 7 8 9 A A A Frequencies -- 229.7211 254.3846 262.8326 Red. masses -- 1.2361 2.0773 1.2369 Frc consts -- 0.0384 0.0792 0.0503 IR Inten -- 0.8071 1.3896 89.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.04 0.07 0.04 -0.11 0.02 0.02 -0.03 2 1 -0.08 0.06 -0.03 0.30 0.14 -0.15 0.04 0.05 -0.03 3 1 0.09 0.09 -0.17 0.04 0.04 0.04 0.03 0.05 -0.03 4 1 0.13 -0.03 0.03 -0.03 -0.02 -0.33 0.03 -0.02 -0.06 5 6 -0.01 0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.00 6 6 0.00 0.02 -0.02 -0.02 -0.01 -0.07 -0.01 0.00 0.01 7 1 0.03 0.03 0.00 0.03 0.00 -0.09 0.02 0.01 0.03 8 1 0.00 0.04 -0.02 -0.04 -0.04 -0.06 -0.02 0.02 0.00 9 6 -0.01 -0.02 -0.01 -0.03 -0.06 -0.06 0.00 -0.02 0.00 10 1 -0.01 -0.01 -0.01 0.00 0.00 -0.07 -0.01 -0.03 0.01 11 6 0.01 -0.04 0.02 -0.05 -0.07 0.05 0.00 -0.01 -0.05 12 1 0.06 -0.11 0.14 -0.08 -0.18 0.14 0.04 0.00 -0.04 13 1 0.06 -0.07 -0.11 -0.05 -0.10 0.01 0.03 -0.01 -0.08 14 1 -0.09 0.06 0.04 -0.07 0.06 0.12 -0.04 -0.03 -0.07 15 6 -0.05 -0.03 0.05 -0.06 -0.02 0.12 -0.04 -0.01 0.03 16 1 0.08 0.14 -0.36 -0.16 -0.16 0.46 -0.06 -0.03 0.08 17 1 -0.35 -0.49 0.05 -0.04 0.33 0.14 -0.05 0.03 0.04 18 1 0.05 0.16 0.52 -0.01 -0.23 -0.08 -0.01 -0.06 0.02 19 8 0.01 0.03 -0.02 0.01 0.04 -0.02 -0.02 0.01 0.00 20 8 -0.01 -0.01 -0.02 0.02 0.11 0.05 -0.02 0.01 0.01 21 1 0.05 0.06 0.10 0.03 0.18 0.27 0.18 -0.59 -0.74 22 8 0.00 -0.04 0.02 0.01 -0.08 -0.01 0.05 0.01 -0.01 23 8 0.03 0.02 0.01 0.03 0.02 0.02 0.01 0.01 0.07 10 11 12 A A A Frequencies -- 284.6208 293.0685 310.4628 Red. masses -- 3.3549 3.3027 3.3183 Frc consts -- 0.1601 0.1671 0.1884 IR Inten -- 0.9939 6.1418 15.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.16 -0.18 -0.04 -0.02 -0.13 -0.08 -0.04 2 1 0.28 -0.12 0.13 -0.32 -0.02 0.00 -0.28 -0.09 -0.02 3 1 -0.07 -0.01 0.47 -0.20 -0.13 -0.14 -0.16 -0.18 -0.14 4 1 -0.13 0.13 0.04 -0.17 0.03 0.07 -0.13 0.03 0.08 5 6 -0.02 0.06 0.00 -0.06 -0.04 0.00 0.04 -0.06 -0.06 6 6 -0.03 0.08 -0.02 -0.01 0.01 0.05 0.01 -0.01 -0.08 7 1 -0.01 0.08 0.05 -0.04 0.00 0.17 -0.09 -0.02 -0.15 8 1 -0.06 0.14 -0.04 -0.06 0.13 0.02 0.10 -0.07 -0.06 9 6 -0.03 0.00 -0.04 0.06 0.03 -0.04 -0.03 0.09 0.03 10 1 0.01 -0.06 -0.07 -0.01 0.05 -0.06 0.09 0.21 -0.01 11 6 0.09 -0.11 0.02 0.21 -0.08 0.01 0.06 0.00 0.13 12 1 0.23 -0.15 0.16 0.38 -0.04 0.10 0.15 -0.12 0.32 13 1 0.10 -0.27 -0.12 0.18 -0.28 -0.08 0.06 -0.17 0.01 14 1 0.06 -0.01 0.06 0.26 -0.07 0.03 0.05 0.19 0.23 15 6 -0.07 -0.06 -0.04 -0.10 -0.08 0.01 0.04 -0.03 -0.01 16 1 -0.25 -0.12 0.10 -0.18 -0.11 0.07 0.07 -0.04 0.02 17 1 0.04 0.07 -0.04 -0.11 -0.04 0.02 0.02 0.00 0.00 18 1 -0.04 -0.23 -0.21 -0.05 -0.17 -0.01 0.04 -0.03 0.00 19 8 0.08 0.10 -0.01 -0.09 -0.05 -0.01 0.08 -0.03 -0.06 20 8 -0.01 -0.17 -0.16 -0.01 0.11 0.02 0.14 0.11 -0.01 21 1 0.07 0.07 0.03 -0.12 0.21 0.21 0.18 -0.29 -0.39 22 8 -0.05 -0.03 0.01 0.15 0.10 -0.09 -0.18 -0.04 0.12 23 8 -0.02 0.14 0.08 0.04 0.02 0.05 -0.05 0.07 -0.02 13 14 15 A A A Frequencies -- 333.7086 366.4145 406.1804 Red. masses -- 3.7759 2.3837 2.3321 Frc consts -- 0.2477 0.1886 0.2267 IR Inten -- 3.5659 1.5407 2.2254 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.01 -0.11 0.07 -0.05 0.03 -0.07 0.10 2 1 -0.02 -0.03 0.02 -0.19 0.21 -0.05 0.02 -0.32 0.12 3 1 0.15 0.07 -0.09 -0.15 -0.06 -0.17 0.06 0.03 0.20 4 1 0.18 -0.11 0.08 -0.14 0.10 -0.07 0.07 -0.01 0.24 5 6 0.01 -0.04 0.04 0.00 0.03 0.04 -0.02 -0.02 -0.08 6 6 -0.07 0.01 0.03 -0.02 0.07 0.10 -0.02 0.09 0.05 7 1 -0.04 -0.01 0.19 0.03 0.04 0.39 -0.02 0.05 0.43 8 1 -0.21 0.14 -0.01 -0.12 0.34 0.05 -0.10 0.47 -0.02 9 6 -0.07 -0.07 -0.12 0.01 -0.06 -0.03 0.03 0.00 -0.06 10 1 0.00 -0.04 -0.13 0.09 -0.03 -0.05 0.01 0.10 -0.10 11 6 -0.03 -0.16 -0.01 -0.11 0.01 0.00 -0.04 0.04 0.03 12 1 0.00 -0.20 0.05 -0.28 -0.04 -0.08 -0.18 -0.04 0.01 13 1 -0.06 -0.26 -0.02 -0.12 0.15 0.12 -0.07 0.10 0.12 14 1 0.02 -0.08 0.05 -0.08 0.03 0.02 0.01 0.12 0.09 15 6 0.14 0.14 -0.08 -0.02 -0.09 -0.12 -0.02 0.07 0.06 16 1 0.34 0.21 -0.23 -0.23 -0.05 -0.23 0.12 0.04 0.16 17 1 0.24 0.02 -0.10 0.14 -0.22 -0.15 -0.16 0.18 0.08 18 1 -0.03 0.39 -0.07 -0.02 -0.17 -0.22 -0.01 0.11 0.12 19 8 -0.03 -0.12 0.06 0.08 0.05 0.05 -0.06 -0.07 -0.08 20 8 0.06 0.05 0.08 0.11 0.02 0.00 0.02 0.07 -0.11 21 1 -0.02 0.08 -0.03 0.06 -0.04 0.02 0.09 -0.08 -0.01 22 8 -0.03 -0.03 -0.13 0.02 -0.08 -0.01 0.02 -0.08 0.02 23 8 -0.08 0.19 0.10 0.04 -0.02 0.02 0.06 -0.06 0.01 16 17 18 A A A Frequencies -- 425.3228 509.9523 550.8733 Red. masses -- 3.1188 3.4001 4.0909 Frc consts -- 0.3324 0.5210 0.7314 IR Inten -- 2.3586 9.5667 3.7293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 -0.05 -0.05 0.13 0.09 0.00 -0.03 -0.03 2 1 -0.13 -0.12 -0.04 -0.17 -0.08 0.12 -0.04 0.31 -0.05 3 1 -0.12 -0.26 -0.08 -0.16 -0.04 0.15 -0.05 -0.20 -0.21 4 1 -0.11 0.02 0.01 -0.13 0.43 0.28 -0.07 -0.10 -0.21 5 6 0.10 -0.08 -0.10 0.14 0.12 -0.06 0.06 -0.06 0.16 6 6 0.04 0.04 0.07 0.14 0.12 -0.11 0.04 -0.05 0.05 7 1 -0.02 -0.02 0.43 0.21 0.14 -0.20 0.00 -0.06 0.03 8 1 0.12 0.41 0.00 0.12 0.00 -0.09 -0.17 -0.10 0.05 9 6 -0.02 -0.06 0.06 0.04 -0.02 -0.06 0.12 0.05 -0.15 10 1 -0.02 -0.20 0.13 -0.05 -0.05 -0.03 -0.05 0.07 -0.14 11 6 -0.04 -0.03 -0.05 -0.03 0.02 -0.01 0.07 0.12 0.03 12 1 -0.04 0.04 -0.13 -0.16 -0.06 -0.03 -0.15 -0.08 0.08 13 1 0.00 0.08 -0.05 0.00 0.15 0.03 0.02 0.17 0.17 14 1 -0.12 -0.15 -0.14 -0.07 0.08 0.01 0.17 0.36 0.20 15 6 0.10 -0.03 0.09 0.05 -0.09 0.03 0.17 -0.09 0.08 16 1 0.22 -0.08 0.21 -0.18 -0.11 0.06 0.19 -0.08 0.08 17 1 -0.08 0.08 0.11 -0.06 -0.11 0.04 0.20 -0.09 0.08 18 1 0.15 -0.03 0.19 0.23 -0.31 0.08 0.15 -0.06 0.07 19 8 0.10 0.14 -0.12 -0.09 -0.17 -0.02 -0.12 0.10 0.08 20 8 -0.11 -0.04 0.09 -0.05 -0.03 0.13 -0.15 0.01 -0.15 21 1 -0.08 0.09 0.03 0.01 0.00 -0.02 0.05 -0.04 -0.05 22 8 -0.02 0.04 -0.05 -0.03 -0.06 -0.05 -0.06 -0.12 -0.05 23 8 -0.06 0.07 0.02 -0.04 0.05 0.01 -0.04 0.05 0.02 19 20 21 A A A Frequencies -- 598.8747 629.7160 789.4045 Red. masses -- 4.3477 4.1823 3.8818 Frc consts -- 0.9187 0.9771 1.4252 IR Inten -- 3.3970 3.4463 1.5188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.02 0.00 0.08 0.03 -0.01 0.26 0.07 2 1 0.04 -0.02 0.02 -0.08 0.18 0.04 0.05 0.20 0.07 3 1 0.04 0.12 0.06 -0.09 -0.12 -0.04 0.05 0.41 0.14 4 1 0.05 0.02 0.05 -0.10 0.22 0.02 0.04 0.23 0.11 5 6 -0.02 0.04 -0.02 0.11 0.03 0.05 -0.01 -0.03 -0.03 6 6 0.17 -0.16 0.19 -0.06 0.04 0.00 -0.16 -0.23 0.11 7 1 0.25 -0.12 -0.03 -0.05 0.05 -0.06 -0.25 -0.27 0.28 8 1 0.38 -0.32 0.23 -0.07 -0.05 0.02 -0.28 -0.05 0.07 9 6 0.10 -0.16 0.17 -0.16 0.00 0.07 -0.01 0.01 -0.03 10 1 0.12 0.00 0.08 -0.07 0.15 -0.04 0.06 -0.02 0.07 11 6 -0.02 -0.04 0.01 -0.15 -0.18 -0.04 0.05 0.08 0.01 12 1 -0.16 -0.03 -0.11 0.12 0.00 -0.03 0.12 0.06 0.09 13 1 0.09 0.28 0.02 -0.14 -0.35 -0.17 -0.02 -0.09 0.04 14 1 -0.23 -0.16 -0.12 -0.16 -0.36 -0.15 0.21 0.16 0.10 15 6 -0.07 0.01 0.00 0.22 -0.10 0.07 0.08 -0.04 0.01 16 1 -0.15 -0.01 0.05 0.17 -0.11 0.07 0.08 -0.05 0.02 17 1 -0.17 0.02 0.01 0.21 -0.12 0.07 0.08 -0.06 0.01 18 1 0.02 -0.09 0.05 0.26 -0.15 0.08 0.11 -0.07 0.03 19 8 -0.05 -0.03 -0.04 -0.08 -0.02 0.00 0.07 -0.05 -0.21 20 8 0.08 0.12 -0.18 0.01 0.09 -0.19 -0.04 0.00 0.05 21 1 -0.10 0.10 -0.01 -0.03 0.01 0.03 0.00 0.00 0.00 22 8 -0.05 0.01 -0.08 0.04 0.12 0.09 -0.01 -0.02 -0.01 23 8 -0.13 0.12 0.00 0.06 -0.06 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 862.3569 890.3256 900.9351 Red. masses -- 2.4813 2.0958 2.6609 Frc consts -- 1.0872 0.9788 1.2725 IR Inten -- 11.0586 4.3383 3.3574 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.03 0.02 0.07 0.02 -0.06 0.00 2 1 -0.04 -0.13 -0.01 0.07 0.33 0.04 -0.03 0.00 0.00 3 1 -0.04 -0.12 0.02 0.06 0.12 -0.07 -0.03 -0.19 -0.04 4 1 -0.03 0.08 0.05 0.02 -0.26 -0.15 -0.02 -0.01 -0.01 5 6 -0.01 0.02 0.02 -0.06 -0.06 0.14 0.04 0.02 0.11 6 6 -0.13 0.16 0.10 0.06 0.06 -0.13 0.08 0.03 0.16 7 1 -0.17 0.23 -0.53 0.07 0.04 0.09 0.11 0.08 -0.19 8 1 0.02 -0.48 0.21 0.05 0.24 -0.15 0.03 -0.34 0.22 9 6 -0.05 0.00 0.09 0.02 -0.04 0.03 0.04 0.10 -0.10 10 1 -0.01 -0.15 0.05 -0.04 -0.06 -0.01 0.04 0.08 0.02 11 6 0.04 0.05 0.06 0.02 -0.01 0.03 -0.08 -0.08 -0.11 12 1 0.09 0.18 -0.04 -0.03 0.05 -0.07 -0.20 -0.32 0.06 13 1 0.14 0.19 -0.03 0.13 0.21 -0.02 -0.26 -0.32 0.07 14 1 -0.12 -0.11 -0.08 -0.18 -0.13 -0.09 0.20 0.23 0.16 15 6 0.03 -0.01 0.03 -0.02 -0.02 0.08 -0.07 0.06 0.03 16 1 0.07 0.01 -0.04 0.02 0.08 -0.17 -0.29 0.12 -0.13 17 1 0.16 -0.05 0.01 0.47 -0.17 0.02 0.12 -0.11 -0.01 18 1 -0.05 0.06 -0.04 -0.30 0.17 -0.22 -0.09 -0.01 -0.10 19 8 0.03 -0.01 -0.08 0.03 -0.05 -0.12 0.06 -0.04 -0.13 20 8 0.00 0.02 -0.01 -0.03 0.03 -0.01 -0.06 0.00 0.03 21 1 0.06 -0.02 0.05 0.00 0.01 0.00 -0.01 -0.01 -0.02 22 8 -0.01 -0.10 -0.14 0.01 0.01 0.02 0.00 0.04 0.05 23 8 0.06 -0.02 0.05 -0.02 0.01 -0.01 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 951.1481 970.7705 972.9673 Red. masses -- 1.4320 1.7520 2.0270 Frc consts -- 0.7633 0.9728 1.1306 IR Inten -- 0.8493 5.2416 8.5223 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.08 0.03 -0.06 0.01 -0.06 0.05 0.04 2 1 -0.16 0.46 0.09 -0.02 0.05 0.01 0.09 0.14 0.01 3 1 -0.10 -0.46 -0.22 -0.02 -0.22 -0.09 0.08 0.30 0.02 4 1 -0.16 0.27 -0.08 -0.03 -0.02 -0.05 0.04 -0.19 -0.07 5 6 0.06 -0.06 0.02 0.08 0.05 0.06 -0.07 -0.07 -0.04 6 6 0.00 0.00 0.00 0.05 -0.08 -0.02 0.14 0.03 0.04 7 1 -0.04 -0.01 0.00 0.10 -0.10 0.22 0.06 0.02 -0.02 8 1 -0.01 -0.01 0.00 -0.08 0.14 -0.07 0.53 0.05 0.05 9 6 0.00 0.00 0.00 -0.09 0.00 0.01 -0.06 0.09 0.01 10 1 0.01 -0.01 -0.01 -0.04 -0.03 -0.01 -0.03 0.03 0.05 11 6 0.00 0.00 0.01 -0.04 0.10 0.06 -0.09 0.03 -0.03 12 1 0.02 0.02 -0.01 0.41 0.39 0.09 0.20 0.11 0.11 13 1 0.01 0.01 -0.01 -0.05 -0.25 -0.15 -0.22 -0.40 -0.07 14 1 -0.02 -0.03 -0.02 0.08 -0.18 -0.07 0.20 0.02 0.05 15 6 -0.10 -0.01 -0.07 -0.03 0.10 0.02 0.01 -0.07 -0.01 16 1 0.27 -0.07 0.11 -0.45 0.13 -0.10 0.29 -0.09 0.07 17 1 -0.27 0.26 -0.03 0.00 -0.14 0.00 -0.01 0.09 0.00 18 1 -0.20 0.23 0.06 0.14 -0.19 -0.04 -0.10 0.12 0.02 19 8 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.00 0.03 20 8 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.03 -0.01 0.02 0.02 -0.01 0.03 22 8 0.00 0.00 -0.01 -0.02 -0.04 -0.06 -0.04 -0.04 -0.09 23 8 0.00 0.00 0.00 0.02 0.00 0.02 0.06 -0.02 0.04 28 29 30 A A A Frequencies -- 1010.3224 1030.6237 1077.0825 Red. masses -- 4.3829 1.5254 7.7151 Frc consts -- 2.6359 0.9546 5.2734 IR Inten -- 3.3312 2.1660 15.1242 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 0.06 0.04 -0.09 -0.03 0.02 0.03 2 1 -0.06 -0.20 -0.02 -0.13 -0.38 -0.03 0.05 0.08 0.01 3 1 -0.05 -0.03 0.09 -0.10 -0.16 0.15 0.04 0.11 -0.04 4 1 -0.01 0.21 0.12 -0.02 0.46 0.24 0.01 -0.10 -0.05 5 6 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.03 -0.04 -0.05 6 6 0.01 0.05 0.05 0.02 -0.05 -0.02 -0.01 0.02 -0.02 7 1 0.09 0.08 -0.08 0.16 -0.04 0.11 -0.20 -0.02 -0.03 8 1 0.04 -0.10 0.08 -0.01 0.07 -0.04 -0.07 0.02 -0.03 9 6 -0.04 0.00 -0.02 0.00 -0.03 0.00 0.01 0.04 0.00 10 1 -0.03 -0.07 -0.02 -0.03 0.01 0.05 -0.32 -0.18 0.27 11 6 -0.07 0.08 0.02 0.00 0.02 -0.01 0.00 -0.03 0.03 12 1 0.36 0.29 0.11 0.03 0.00 0.04 -0.01 0.05 -0.06 13 1 -0.13 -0.33 -0.13 -0.03 -0.05 0.01 0.08 0.12 -0.04 14 1 0.17 -0.09 -0.01 0.08 0.05 0.03 -0.12 -0.09 -0.05 15 6 -0.02 -0.06 0.03 -0.05 -0.05 0.07 -0.01 0.04 -0.09 16 1 0.26 -0.03 -0.02 0.15 0.05 -0.14 -0.13 -0.02 0.06 17 1 0.16 0.03 0.01 0.36 -0.06 0.02 -0.35 0.09 -0.05 18 1 -0.22 0.18 -0.06 -0.37 0.23 -0.19 0.16 -0.09 0.08 19 8 0.01 0.01 0.01 0.03 0.00 0.05 0.39 -0.23 0.22 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.34 0.21 -0.13 21 1 0.13 -0.01 -0.02 -0.03 0.01 0.00 0.04 -0.01 0.00 22 8 0.28 -0.16 0.12 -0.06 0.04 -0.02 0.03 -0.03 0.00 23 8 -0.24 0.09 -0.14 0.04 -0.01 0.03 -0.02 0.01 -0.01 31 32 33 A A A Frequencies -- 1092.5973 1122.7439 1201.9436 Red. masses -- 1.7106 1.7786 1.5813 Frc consts -- 1.2032 1.3210 1.3459 IR Inten -- 10.5336 7.0918 44.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.03 0.04 -0.01 -0.03 0.02 -0.06 2 1 -0.02 0.19 0.03 -0.03 -0.01 0.00 0.03 -0.22 -0.05 3 1 0.00 -0.14 -0.12 -0.02 -0.01 0.03 -0.01 0.15 0.15 4 1 -0.06 -0.02 -0.09 -0.02 0.18 0.07 0.08 0.01 0.11 5 6 0.01 0.02 -0.05 0.04 -0.08 -0.04 0.06 -0.03 0.13 6 6 -0.07 0.01 -0.05 0.00 -0.04 0.00 0.05 0.01 -0.05 7 1 -0.14 -0.02 0.01 -0.57 -0.16 0.04 -0.07 -0.03 0.08 8 1 0.33 0.14 -0.06 0.43 0.12 -0.01 -0.33 0.01 -0.06 9 6 -0.06 -0.06 0.13 0.03 0.17 -0.01 -0.03 0.04 0.07 10 1 0.01 0.11 0.32 -0.01 0.07 -0.07 0.05 0.60 0.50 11 6 0.04 0.03 -0.11 -0.01 -0.09 0.04 0.00 -0.03 -0.01 12 1 -0.14 -0.29 0.11 -0.15 -0.04 -0.13 -0.07 -0.07 -0.01 13 1 -0.15 -0.07 0.20 0.10 0.13 -0.03 -0.02 0.02 0.05 14 1 0.30 0.43 0.21 -0.27 -0.17 -0.10 -0.06 0.03 0.01 15 6 0.01 0.03 0.04 -0.02 0.05 0.05 -0.02 -0.01 -0.05 16 1 -0.15 0.08 -0.09 -0.25 0.11 -0.13 0.03 -0.06 0.09 17 1 0.14 -0.11 0.01 0.13 -0.14 0.01 -0.20 0.13 -0.02 18 1 0.02 -0.06 -0.07 -0.03 -0.05 -0.11 -0.02 0.08 0.08 19 8 -0.01 -0.01 0.02 -0.03 0.02 0.02 0.00 0.01 -0.03 20 8 0.00 0.01 -0.02 0.01 -0.02 0.01 0.00 -0.02 -0.01 21 1 0.00 0.01 0.01 0.05 -0.02 0.01 -0.01 0.01 0.00 22 8 0.05 -0.03 -0.03 0.03 -0.06 -0.02 0.03 -0.04 -0.05 23 8 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1220.7544 1238.3240 1258.2980 Red. masses -- 2.2505 1.6714 2.6135 Frc consts -- 1.9760 1.5101 2.4381 IR Inten -- 25.1051 15.5943 2.6668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.06 0.03 -0.04 0.04 -0.10 -0.03 0.01 2 1 0.11 0.15 0.01 -0.06 0.15 0.04 0.25 -0.06 -0.04 3 1 0.07 0.09 -0.15 0.01 -0.15 -0.13 0.07 0.23 -0.08 4 1 -0.02 -0.24 -0.14 -0.09 -0.01 -0.13 0.09 -0.34 -0.04 5 6 0.10 0.08 -0.14 -0.09 0.09 -0.09 0.23 0.13 -0.02 6 6 -0.05 0.00 0.00 0.00 -0.05 0.05 0.02 -0.06 0.05 7 1 -0.21 -0.02 -0.08 0.43 0.05 0.01 -0.03 -0.08 0.11 8 1 -0.44 -0.05 -0.01 0.09 0.02 0.04 0.00 -0.04 0.05 9 6 0.22 0.00 0.04 -0.09 0.05 -0.09 -0.18 0.05 -0.02 10 1 0.12 0.25 0.26 0.01 0.61 0.32 -0.11 -0.29 -0.26 11 6 -0.10 0.00 0.01 0.03 -0.03 0.05 0.08 -0.01 -0.01 12 1 0.11 0.07 0.08 -0.06 0.06 -0.12 -0.11 -0.06 -0.09 13 1 -0.11 -0.27 -0.14 0.15 0.21 -0.01 0.09 0.22 0.12 14 1 0.04 -0.22 -0.07 -0.19 -0.06 -0.04 -0.09 0.16 0.04 15 6 -0.04 -0.04 0.06 0.02 -0.02 0.03 -0.08 -0.07 0.01 16 1 0.11 0.06 -0.15 0.10 0.00 -0.03 0.20 0.01 -0.11 17 1 0.21 0.02 0.02 0.16 -0.05 0.01 0.08 0.22 0.01 18 1 -0.23 0.12 -0.13 0.02 -0.05 -0.02 -0.32 0.25 -0.05 19 8 -0.02 0.00 0.02 0.02 -0.01 0.00 -0.02 -0.01 0.01 20 8 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.01 -0.01 21 1 -0.04 0.01 -0.02 -0.04 0.00 -0.04 0.05 -0.01 0.03 22 8 -0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.02 0.00 0.01 23 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1280.2286 1299.6090 1370.2440 Red. masses -- 3.3067 1.7552 1.4674 Frc consts -- 3.1932 1.7466 1.6233 IR Inten -- 28.6253 71.3154 11.0807 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.02 -0.03 -0.01 -0.03 -0.03 -0.02 -0.01 2 1 -0.09 -0.18 0.00 0.06 -0.10 -0.03 0.08 0.19 -0.03 3 1 -0.07 -0.29 -0.06 -0.03 0.02 0.06 0.08 0.22 0.07 4 1 -0.01 -0.05 -0.08 0.09 -0.10 0.06 -0.02 0.13 0.15 5 6 -0.14 0.26 0.11 0.08 0.06 0.10 0.07 -0.09 0.00 6 6 -0.05 -0.10 -0.06 -0.13 -0.01 0.00 -0.12 -0.02 -0.01 7 1 0.04 -0.10 0.16 -0.06 0.01 -0.06 0.81 0.18 -0.08 8 1 0.08 0.28 -0.12 0.81 0.17 0.01 0.06 0.14 -0.03 9 6 0.10 0.19 0.13 0.07 -0.09 -0.09 0.04 0.08 0.05 10 1 0.01 -0.39 -0.18 0.12 0.23 0.12 0.02 -0.11 -0.04 11 6 -0.02 -0.04 -0.03 -0.03 0.02 0.03 0.00 -0.01 0.00 12 1 -0.15 -0.15 -0.01 0.10 0.12 0.02 -0.08 -0.08 0.01 13 1 -0.10 -0.15 0.04 0.05 -0.01 -0.12 -0.04 -0.06 0.02 14 1 -0.09 -0.04 -0.04 0.09 -0.09 0.00 -0.06 -0.06 -0.05 15 6 0.03 -0.07 -0.05 -0.02 -0.02 -0.04 0.00 0.02 0.01 16 1 0.32 -0.14 0.16 0.05 -0.04 0.05 -0.10 0.04 -0.05 17 1 0.06 0.14 -0.03 -0.05 0.12 -0.02 -0.12 0.00 0.01 18 1 0.10 0.03 0.22 -0.02 0.08 0.10 -0.04 0.00 -0.10 19 8 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 21 1 0.10 -0.02 0.05 -0.12 0.03 -0.06 0.13 -0.04 0.06 22 8 0.01 -0.05 -0.05 -0.01 0.02 0.03 0.00 -0.01 -0.02 23 8 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1407.9556 1411.4582 1418.3560 Red. masses -- 1.2934 1.3876 1.1335 Frc consts -- 1.5107 1.6287 1.3435 IR Inten -- 13.7234 15.8305 71.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.11 0.03 0.00 0.00 0.00 2 1 0.00 0.03 0.00 0.09 -0.42 0.04 -0.02 0.00 0.00 3 1 0.01 0.03 0.01 -0.16 -0.30 -0.19 0.01 0.01 0.01 4 1 -0.01 0.03 0.02 0.15 -0.33 -0.17 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.04 -0.07 -0.01 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.00 0.02 0.21 0.06 -0.02 -0.08 -0.01 -0.01 8 1 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.03 0.00 0.00 9 6 0.03 0.03 0.02 0.01 0.02 0.01 0.00 -0.03 -0.02 10 1 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 0.08 0.06 11 6 -0.09 -0.12 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 12 1 0.48 0.34 -0.07 0.01 0.00 0.01 -0.03 -0.01 -0.01 13 1 0.14 0.52 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.05 14 1 0.26 0.37 0.33 -0.01 0.00 0.00 0.03 -0.02 0.00 15 6 0.00 0.00 0.00 -0.09 0.06 -0.02 -0.02 0.01 -0.01 16 1 0.01 0.00 0.00 0.31 -0.02 0.19 0.06 -0.01 0.04 17 1 0.00 0.00 0.00 0.31 -0.25 -0.08 0.08 -0.02 -0.02 18 1 0.00 -0.01 0.00 0.20 -0.27 0.10 0.04 -0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.85 -0.25 0.40 22 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.06 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.01 43 44 45 A A A Frequencies -- 1425.8745 1464.8768 1481.8719 Red. masses -- 1.2463 1.0950 1.0487 Frc consts -- 1.4929 1.3844 1.3569 IR Inten -- 6.6171 3.4784 2.5430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 2 1 0.04 0.39 -0.06 -0.16 -0.01 0.03 0.01 -0.01 0.00 3 1 0.13 0.27 0.15 0.04 0.10 0.07 0.00 0.00 -0.02 4 1 -0.07 0.28 0.24 -0.08 0.00 -0.12 -0.01 0.01 0.00 5 6 0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.00 0.00 -0.03 0.05 -0.06 0.01 -0.01 0.01 7 1 -0.11 -0.02 -0.05 0.10 -0.03 0.65 -0.01 0.00 -0.05 8 1 -0.04 0.04 -0.01 0.15 -0.61 0.09 -0.02 0.06 -0.01 9 6 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.02 0.02 -0.01 10 1 -0.01 -0.01 -0.01 -0.06 0.03 -0.04 -0.06 0.04 -0.03 11 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.03 12 1 0.00 -0.01 0.01 0.03 -0.04 0.07 0.11 -0.39 0.52 13 1 -0.01 -0.01 0.01 -0.03 0.02 0.06 0.09 0.42 0.05 14 1 -0.01 0.00 -0.01 -0.03 -0.05 -0.04 0.36 -0.45 -0.17 15 6 -0.09 0.04 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 16 1 0.34 -0.05 0.21 -0.01 0.03 -0.09 0.00 0.00 -0.02 17 1 0.42 -0.18 -0.09 0.12 0.14 -0.01 0.00 0.02 0.00 18 1 0.23 -0.23 0.24 0.07 -0.04 0.12 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1484.1928 1488.0528 1499.0381 Red. masses -- 1.0528 1.0514 1.0508 Frc consts -- 1.3664 1.3716 1.3912 IR Inten -- 2.5022 2.7774 4.4235 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 -0.03 0.01 -0.03 0.01 0.00 0.00 2 1 -0.41 0.10 0.05 0.26 0.31 -0.08 -0.16 0.01 0.02 3 1 -0.10 -0.01 0.42 -0.23 -0.32 0.16 0.00 0.04 0.12 4 1 0.10 -0.23 -0.14 0.38 -0.16 0.44 -0.01 -0.05 -0.09 5 6 0.01 -0.02 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 7 1 0.02 0.03 -0.20 -0.03 -0.02 0.14 -0.03 0.00 -0.07 8 1 -0.06 0.17 -0.02 0.02 -0.13 0.02 0.04 0.06 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 10 1 0.02 -0.03 0.00 -0.02 0.03 0.00 -0.01 0.04 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 12 1 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.39 0.04 0.21 13 1 0.00 0.00 -0.01 -0.02 0.01 0.03 -0.31 0.04 0.59 14 1 0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.45 0.03 -0.14 15 6 -0.03 -0.02 0.01 0.00 0.01 0.03 0.00 0.01 0.00 16 1 0.02 0.15 -0.39 0.23 0.08 -0.16 0.05 -0.03 0.09 17 1 0.15 0.44 0.01 -0.19 0.00 0.04 -0.08 -0.14 0.00 18 1 0.17 -0.17 0.17 0.02 -0.22 -0.26 -0.05 0.01 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 0.03 -0.01 0.01 0.04 -0.01 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 1499.3554 1515.1406 1601.8852 Red. masses -- 1.0553 1.0561 1.0700 Frc consts -- 1.3978 1.4285 1.6177 IR Inten -- 3.0670 9.9630 12.2927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 2 1 0.43 -0.05 -0.05 0.09 -0.21 0.01 0.01 0.01 0.00 3 1 0.00 -0.12 -0.33 0.17 0.17 -0.30 0.00 -0.01 -0.01 4 1 0.03 0.14 0.23 -0.24 0.23 -0.12 0.00 0.00 0.01 5 6 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 0.01 0.01 -0.05 -0.06 -0.01 -0.03 0.00 0.00 0.05 8 1 -0.02 0.03 0.00 0.04 0.04 -0.01 -0.02 -0.05 -0.01 9 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.03 -0.04 10 1 -0.02 0.04 0.00 0.01 0.00 0.01 0.81 -0.39 0.42 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.13 0.03 0.05 0.02 0.01 0.00 0.03 -0.02 0.04 13 1 -0.11 0.00 0.20 -0.02 -0.01 0.02 0.01 0.05 0.03 14 1 -0.17 0.02 -0.04 -0.02 0.01 0.00 -0.02 -0.05 -0.03 15 6 0.00 -0.03 -0.01 -0.02 0.01 0.03 0.00 0.00 0.00 16 1 -0.25 0.05 -0.20 0.38 0.17 -0.35 -0.01 0.00 0.00 17 1 0.27 0.39 -0.01 -0.23 0.17 0.05 0.02 0.00 0.00 18 1 0.13 0.08 0.39 0.12 -0.41 -0.29 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 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 -- 3036.3255 3055.0871 3058.3472 Red. masses -- 1.0456 1.0592 1.0372 Frc consts -- 5.6795 5.8246 5.7156 IR Inten -- 17.9947 8.7055 16.7168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 2 1 0.00 0.00 0.00 -0.01 0.00 -0.08 -0.03 -0.01 -0.20 3 1 0.00 0.00 0.00 0.03 -0.02 0.01 0.10 -0.04 0.03 4 1 0.00 0.00 0.00 -0.05 -0.03 0.03 -0.13 -0.09 0.09 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 0.02 -0.06 0.00 0.01 -0.02 7 1 -0.01 0.04 0.01 0.09 -0.43 -0.07 0.02 -0.12 -0.02 8 1 0.00 -0.01 -0.05 -0.04 0.16 0.81 -0.01 0.05 0.23 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 -0.24 -0.24 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.26 0.11 -0.15 -0.02 0.01 -0.01 -0.01 0.00 0.00 14 1 -0.21 -0.40 0.73 -0.01 -0.03 0.04 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.01 16 1 0.00 0.00 0.00 0.00 0.17 0.07 0.01 -0.50 -0.21 17 1 0.00 0.00 0.00 -0.02 0.01 -0.19 0.05 -0.03 0.53 18 1 0.00 0.00 0.00 -0.13 -0.09 0.07 0.39 0.28 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3065.7594 3119.6863 3124.8078 Red. masses -- 1.0391 1.1007 1.0916 Frc consts -- 5.7540 6.3114 6.2802 IR Inten -- 19.2787 5.6590 10.2819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.09 0.03 0.62 -0.01 0.00 -0.05 0.00 0.00 -0.02 3 1 -0.33 0.16 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.45 0.29 -0.29 0.04 0.02 -0.02 0.02 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.02 -0.07 -0.04 0.01 -0.02 -0.01 7 1 0.02 -0.08 -0.01 -0.17 0.81 0.11 -0.05 0.26 0.03 8 1 -0.01 0.03 0.16 -0.02 0.07 0.43 0.00 0.02 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 -0.01 -0.08 12 1 0.00 0.00 0.00 0.12 -0.17 -0.15 -0.36 0.49 0.44 13 1 0.00 0.00 0.00 -0.08 0.03 -0.03 0.33 -0.12 0.16 14 1 0.00 -0.01 0.01 0.04 0.07 -0.12 -0.11 -0.22 0.37 15 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.14 -0.06 0.00 -0.07 -0.03 0.00 -0.03 -0.01 17 1 0.01 -0.01 0.13 0.00 0.00 -0.04 0.00 0.00 -0.02 18 1 0.10 0.07 -0.05 -0.03 -0.02 0.02 -0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3134.9931 3139.6678 3142.8183 Red. masses -- 1.1028 1.1027 1.1028 Frc consts -- 6.3858 6.4043 6.4176 IR Inten -- 4.1435 20.1002 21.6277 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.07 0.01 0.01 -0.03 -0.01 -0.01 0.03 2 1 0.10 0.03 0.61 0.04 0.01 0.22 -0.04 -0.01 -0.22 3 1 0.05 -0.02 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 4 1 -0.47 -0.31 0.29 -0.16 -0.10 0.10 0.16 0.11 -0.10 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 -0.01 0.00 0.00 0.00 7 1 -0.01 0.04 0.01 -0.02 0.10 0.01 0.00 0.02 0.00 8 1 0.00 0.00 0.03 0.00 0.01 0.07 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.04 -0.01 -0.06 -0.06 -0.04 -0.06 0.05 16 1 0.00 -0.15 -0.05 -0.02 0.67 0.27 -0.02 0.27 0.12 17 1 -0.04 0.02 -0.36 0.06 -0.04 0.57 -0.06 0.01 -0.44 18 1 0.16 0.12 -0.07 0.13 0.08 -0.08 0.59 0.41 -0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3166.8952 3172.7010 3804.9683 Red. masses -- 1.1011 1.0992 1.0684 Frc consts -- 6.5066 6.5191 9.1137 IR Inten -- 5.2991 9.8119 30.6513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.02 -0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.02 0.01 0.22 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.80 -0.41 0.20 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.22 0.15 -0.15 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.22 -0.31 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.72 -0.27 0.39 0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.77 -0.49 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 873.459392035.917772120.82677 X 0.99914 0.02186 0.03525 Y -0.02280 0.99939 0.02647 Z -0.03465 -0.02725 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09916 0.04254 0.04084 Rotational constants (GHZ): 2.06620 0.88645 0.85096 1 imaginary frequencies ignored. Zero-point vibrational energy 492662.4 (Joules/Mol) 117.74913 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.64 131.32 176.64 246.73 290.57 (Kelvin) 330.52 366.00 378.16 409.51 421.66 446.69 480.13 527.19 584.40 611.94 733.71 792.58 861.65 906.02 1135.78 1240.74 1280.98 1296.24 1368.49 1396.72 1399.88 1453.63 1482.84 1549.68 1572.00 1615.38 1729.33 1756.39 1781.67 1810.41 1841.96 1869.85 1971.47 2025.73 2030.77 2040.70 2051.51 2107.63 2132.08 2135.42 2140.97 2156.78 2157.24 2179.95 2304.75 4368.59 4395.58 4400.27 4410.94 4488.53 4495.90 4510.55 4517.28 4521.81 4556.45 4564.80 5474.49 Zero-point correction= 0.187645 (Hartree/Particle) Thermal correction to Energy= 0.199341 Thermal correction to Enthalpy= 0.200285 Thermal correction to Gibbs Free Energy= 0.150366 Sum of electronic and zero-point Energies= -536.960528 Sum of electronic and thermal Energies= -536.948832 Sum of electronic and thermal Enthalpies= -536.947888 Sum of electronic and thermal Free Energies= -536.997807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.088 43.471 105.063 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.713 Vibrational 123.311 37.510 33.065 Vibration 1 0.597 1.972 4.383 Vibration 2 0.602 1.955 3.633 Vibration 3 0.610 1.930 3.056 Vibration 4 0.626 1.878 2.419 Vibration 5 0.639 1.837 2.115 Vibration 6 0.652 1.796 1.881 Vibration 7 0.665 1.755 1.700 Vibration 8 0.670 1.741 1.643 Vibration 9 0.683 1.702 1.506 Vibration 10 0.688 1.687 1.456 Vibration 11 0.699 1.654 1.360 Vibration 12 0.715 1.608 1.242 Vibration 13 0.739 1.541 1.095 Vibration 14 0.771 1.457 0.940 Vibration 15 0.787 1.415 0.874 Vibration 16 0.865 1.228 0.634 Vibration 17 0.906 1.138 0.542 Vibration 18 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.686315D-69 -69.163477 -159.254791 Total V=0 0.140324D+18 17.147133 39.482733 Vib (Bot) 0.689926D-83 -83.161198 -191.485734 Vib (Bot) 1 0.331347D+01 0.520283 1.197997 Vib (Bot) 2 0.225220D+01 0.352608 0.811909 Vib (Bot) 3 0.166345D+01 0.221010 0.508895 Vib (Bot) 4 0.117460D+01 0.069889 0.160925 Vib (Bot) 5 0.986584D+00 -0.005866 -0.013506 Vib (Bot) 6 0.857485D+00 -0.066773 -0.153751 Vib (Bot) 7 0.765626D+00 -0.115983 -0.267062 Vib (Bot) 8 0.737960D+00 -0.131967 -0.303866 Vib (Bot) 9 0.673844D+00 -0.171440 -0.394756 Vib (Bot) 10 0.651425D+00 -0.186136 -0.428593 Vib (Bot) 11 0.608904D+00 -0.215451 -0.496094 Vib (Bot) 12 0.558627D+00 -0.252878 -0.582274 Vib (Bot) 13 0.498079D+00 -0.302702 -0.696998 Vib (Bot) 14 0.436817D+00 -0.359701 -0.828241 Vib (Bot) 15 0.411153D+00 -0.385997 -0.888790 Vib (Bot) 16 0.319434D+00 -0.495620 -1.141206 Vib (Bot) 17 0.284641D+00 -0.545703 -1.256528 Vib (Bot) 18 0.249622D+00 -0.602716 -1.387806 Vib (V=0) 0.141063D+04 3.149412 7.251790 Vib (V=0) 1 0.385099D+01 0.585572 1.348329 Vib (V=0) 2 0.280704D+01 0.448248 1.032130 Vib (V=0) 3 0.223697D+01 0.349661 0.805123 Vib (V=0) 4 0.177659D+01 0.249587 0.574695 Vib (V=0) 5 0.160605D+01 0.205759 0.473778 Vib (V=0) 6 0.149261D+01 0.173947 0.400528 Vib (V=0) 7 0.141443D+01 0.150582 0.346727 Vib (V=0) 8 0.139139D+01 0.143450 0.330307 Vib (V=0) 9 0.133909D+01 0.126809 0.291988 Vib (V=0) 10 0.132119D+01 0.120966 0.278533 Vib (V=0) 11 0.128789D+01 0.109877 0.253002 Vib (V=0) 12 0.124971D+01 0.096809 0.222911 Vib (V=0) 13 0.120575D+01 0.081257 0.187101 Vib (V=0) 14 0.116393D+01 0.065929 0.151806 Vib (V=0) 15 0.114734D+01 0.059691 0.137445 Vib (V=0) 16 0.109333D+01 0.038750 0.089226 Vib (V=0) 17 0.107534D+01 0.031547 0.072640 Vib (V=0) 18 0.105885D+01 0.024834 0.057182 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.695185D+06 5.842100 13.451933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000683 -0.000001688 0.000000435 2 1 -0.000000611 0.000000077 0.000000331 3 1 0.000002914 0.000002240 -0.000000648 4 1 -0.000000379 0.000000465 0.000000404 5 6 -0.000001369 -0.000001147 0.000001165 6 6 0.000000279 -0.000000193 0.000000442 7 1 -0.000000363 -0.000000252 -0.000000114 8 1 0.000000039 -0.000000255 0.000000237 9 6 -0.000001853 -0.000007944 0.000001853 10 1 -0.000000123 0.000002911 -0.000003876 11 6 0.000000733 -0.000000777 0.000001780 12 1 0.000000381 -0.000000156 -0.000000632 13 1 0.000000205 0.000000783 -0.000000999 14 1 -0.000000674 -0.000000585 -0.000000915 15 6 0.000000111 0.000000553 0.000000406 16 1 0.000000042 0.000000152 0.000000454 17 1 -0.000000513 -0.000000231 0.000000715 18 1 0.000000267 0.000000106 0.000000998 19 8 -0.000004675 0.000002183 -0.000001585 20 8 0.000009216 0.000001122 -0.000001303 21 1 0.000000249 -0.000001863 -0.000000792 22 8 -0.000009595 0.000006733 -0.000002033 23 8 0.000006400 -0.000002234 0.000003676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009595 RMS 0.000002554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023889 RMS 0.000004670 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15965 0.00136 0.00266 0.00291 0.00330 Eigenvalues --- 0.00711 0.01189 0.01807 0.03060 0.03711 Eigenvalues --- 0.03964 0.04245 0.04325 0.04438 0.04514 Eigenvalues --- 0.04608 0.04827 0.05669 0.05722 0.07434 Eigenvalues --- 0.07621 0.07833 0.10907 0.11562 0.12240 Eigenvalues --- 0.12298 0.12639 0.13507 0.14168 0.14386 Eigenvalues --- 0.14505 0.15072 0.15695 0.17611 0.18687 Eigenvalues --- 0.19605 0.19852 0.23136 0.23697 0.25887 Eigenvalues --- 0.27691 0.28296 0.29315 0.30182 0.31662 Eigenvalues --- 0.33223 0.33316 0.33597 0.34146 0.34202 Eigenvalues --- 0.34314 0.34386 0.34546 0.34550 0.34872 Eigenvalues --- 0.35191 0.35445 0.35595 0.45049 0.51906 Eigenvalues --- 0.71577 0.82573 1.75027 Eigenvectors required to have negative eigenvalues: R13 R20 R12 D44 A15 1 -0.94812 0.17544 -0.08852 -0.07589 0.06390 D33 A11 D37 D41 A19 1 0.06000 0.05444 -0.05273 0.05268 0.05235 Angle between quadratic step and forces= 83.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012083 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R2 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 R3 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.87622 0.00000 0.00000 0.00000 0.00000 2.87622 R5 2.93114 -0.00001 0.00000 0.00000 0.00000 2.93114 R6 2.87131 0.00000 0.00000 0.00000 0.00000 2.87130 R7 2.70819 -0.00001 0.00000 0.00000 0.00000 2.70819 R8 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R9 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R10 2.85212 0.00000 0.00000 0.00000 0.00000 2.85212 R11 2.84448 0.00000 0.00000 0.00000 0.00000 2.84448 R12 2.63171 0.00000 0.00000 -0.00002 -0.00002 2.63169 R13 2.29509 0.00000 0.00000 -0.00004 -0.00004 2.29505 R14 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R15 2.05307 0.00000 0.00000 0.00000 0.00000 2.05306 R16 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 R17 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R18 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R19 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R20 2.62005 0.00000 0.00000 0.00002 0.00002 2.62007 R21 1.82227 0.00000 0.00000 0.00000 0.00000 1.82227 R22 2.68870 0.00001 0.00000 0.00003 0.00003 2.68873 A1 1.89020 0.00000 0.00000 -0.00001 -0.00001 1.89019 A2 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A3 1.91224 0.00000 0.00000 -0.00001 -0.00001 1.91223 A4 1.89773 0.00000 0.00000 0.00003 0.00003 1.89776 A5 1.95216 0.00000 0.00000 -0.00003 -0.00003 1.95213 A6 1.91297 0.00000 0.00000 0.00001 0.00001 1.91298 A7 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96771 A8 1.93939 0.00000 0.00000 0.00002 0.00002 1.93941 A9 1.94891 0.00001 0.00000 0.00001 0.00001 1.94892 A10 1.92319 0.00001 0.00000 0.00001 0.00001 1.92320 A11 1.86150 -0.00001 0.00000 0.00000 0.00000 1.86149 A12 1.81575 0.00000 0.00000 0.00000 0.00000 1.81574 A13 1.88599 0.00001 0.00000 0.00001 0.00001 1.88599 A14 1.90291 0.00001 0.00000 0.00000 0.00000 1.90291 A15 1.98276 -0.00002 0.00000 -0.00003 -0.00003 1.98273 A16 1.88331 0.00000 0.00000 0.00000 0.00000 1.88332 A17 1.88987 0.00001 0.00000 0.00001 0.00001 1.88988 A18 1.91630 0.00001 0.00000 0.00000 0.00000 1.91630 A19 2.05670 0.00000 0.00000 0.00001 0.00001 2.05671 A20 1.88532 0.00000 0.00000 0.00000 0.00000 1.88531 A21 2.01866 0.00000 0.00000 0.00000 0.00000 2.01867 A22 1.91200 0.00000 0.00000 0.00000 0.00000 1.91200 A23 1.93860 0.00000 0.00000 0.00000 0.00000 1.93861 A24 1.92005 0.00000 0.00000 -0.00001 -0.00001 1.92005 A25 1.90034 0.00000 0.00000 0.00000 0.00000 1.90034 A26 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A27 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A28 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A29 1.91771 0.00000 0.00000 0.00000 0.00000 1.91771 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A31 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A32 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A33 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A34 1.92111 -0.00002 0.00000 0.00000 0.00000 1.92111 A35 1.74653 -0.00001 0.00000 0.00000 0.00000 1.74653 A36 1.91736 0.00000 0.00000 0.00000 0.00000 1.91736 A37 1.76774 0.00000 0.00000 -0.00002 -0.00002 1.76772 D1 -1.12934 -0.00001 0.00000 -0.00024 -0.00024 -1.12958 D2 1.03959 0.00000 0.00000 -0.00024 -0.00024 1.03936 D3 3.05838 0.00001 0.00000 -0.00022 -0.00022 3.05816 D4 0.96682 -0.00001 0.00000 -0.00028 -0.00028 0.96654 D5 3.13575 0.00000 0.00000 -0.00027 -0.00027 3.13548 D6 -1.12864 0.00000 0.00000 -0.00026 -0.00026 -1.12890 D7 3.07294 -0.00001 0.00000 -0.00025 -0.00025 3.07269 D8 -1.04132 0.00000 0.00000 -0.00024 -0.00024 -1.04155 D9 0.97747 0.00000 0.00000 -0.00023 -0.00023 0.97725 D10 2.88813 0.00000 0.00000 0.00006 0.00006 2.88819 D11 0.84549 0.00000 0.00000 0.00005 0.00005 0.84554 D12 -1.29772 0.00000 0.00000 0.00007 0.00007 -1.29765 D13 0.71032 0.00000 0.00000 0.00005 0.00005 0.71037 D14 -1.33232 0.00000 0.00000 0.00004 0.00004 -1.33228 D15 2.80766 0.00000 0.00000 0.00006 0.00006 2.80771 D16 -1.24997 0.00000 0.00000 0.00005 0.00005 -1.24992 D17 2.99057 0.00000 0.00000 0.00004 0.00004 2.99061 D18 0.84736 0.00000 0.00000 0.00006 0.00006 0.84742 D19 3.03347 0.00000 0.00000 0.00002 0.00002 3.03349 D20 -1.15567 0.00000 0.00000 0.00003 0.00003 -1.15564 D21 0.93320 0.00000 0.00000 0.00003 0.00003 0.93322 D22 -1.05576 0.00000 0.00000 0.00001 0.00001 -1.05575 D23 1.03829 0.00000 0.00000 0.00001 0.00001 1.03831 D24 3.12716 0.00000 0.00000 0.00001 0.00001 3.12717 D25 0.93389 0.00000 0.00000 0.00001 0.00001 0.93390 D26 3.02794 0.00000 0.00000 0.00001 0.00001 3.02795 D27 -1.16638 0.00000 0.00000 0.00001 0.00001 -1.16637 D28 0.98254 0.00001 0.00000 -0.00002 -0.00002 0.98252 D29 -1.17426 0.00001 0.00000 0.00001 0.00001 -1.17425 D30 3.07569 0.00001 0.00000 0.00000 0.00000 3.07569 D31 -2.39393 0.00000 0.00000 -0.00004 -0.00004 -2.39397 D32 1.56138 0.00000 0.00000 -0.00006 -0.00006 1.56132 D33 -0.29879 0.00000 0.00000 -0.00004 -0.00004 -0.29883 D34 -2.62667 0.00000 0.00000 -0.00005 -0.00005 -2.62672 D35 1.75343 0.00000 0.00000 -0.00003 -0.00003 1.75341 D36 -0.57444 0.00000 0.00000 -0.00004 -0.00004 -0.57448 D37 1.00644 0.00000 0.00000 0.00000 0.00000 1.00644 D38 3.10646 0.00000 0.00000 0.00000 0.00000 3.10646 D39 -1.07605 0.00000 0.00000 0.00000 0.00000 -1.07605 D40 -3.00902 0.00000 0.00000 0.00001 0.00001 -3.00901 D41 -0.90901 0.00000 0.00000 0.00001 0.00001 -0.90899 D42 1.19168 0.00000 0.00000 0.00001 0.00001 1.19169 D43 -2.95608 0.00000 0.00000 0.00007 0.00007 -2.95601 D44 0.97934 0.00000 0.00000 0.00005 0.00005 0.97939 D45 0.93937 0.00000 0.00000 -0.00004 -0.00004 0.93933 D46 1.68476 0.00000 0.00000 0.00024 0.00024 1.68499 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-2.109310D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5511 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5194 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4331 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0893 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5093 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5052 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3926 -DE/DX = 0.0 ! ! R13 R(10,20) 1.2145 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0864 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3865 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9643 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4228 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7272 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.5634 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7319 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.8504 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.605 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.7429 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.119 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.6645 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.1908 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6559 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.0346 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.059 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0286 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.6038 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9058 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2817 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.796 -DE/DX = 0.0 ! ! A19 A(6,9,11) 117.84 -DE/DX = 0.0 ! ! A20 A(6,9,22) 108.0207 -DE/DX = 0.0 ! ! A21 A(11,9,22) 115.6609 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.5495 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.0738 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.0108 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8816 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.6063 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6697 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.6577 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.8764 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.3864 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6493 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6696 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.5479 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0716 -DE/DX = 0.0 ! ! A35 A(10,20,19) 100.0687 -DE/DX = 0.0 ! ! A36 A(9,22,23) 109.8569 -DE/DX = 0.0 ! ! A37 A(21,23,22) 101.2838 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.7063 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 59.5643 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 175.2325 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.3948 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.6654 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -64.6664 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 176.0663 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -59.6631 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 56.0051 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 165.4776 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 48.443 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -74.3538 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 40.6983 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -76.3363 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 160.8668 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -71.6182 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 171.3472 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 48.5503 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.8049 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.2149 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.4683 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.4904 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.4898 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.173 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 53.508 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 173.4883 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.8286 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 56.2955 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.2803 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 176.2239 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -137.1619 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 89.4606 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -17.1195 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -150.497 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 100.4644 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -32.9132 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 57.665 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 177.9869 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -61.653 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -172.4041 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -52.0822 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 68.278 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -169.3708 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 56.1122 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 53.8218 -DE/DX = 0.0 ! ! 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SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 7 days 18 hours 19 minutes 6.0 seconds. File lengths (MBytes): RWF= 1882 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 18:02:20 2017.