Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8221357/Gau-31810.inp" -scrdir="/scratch/8221357/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 31815. 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 27-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-avtz-16ooh-15-p014.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.91413 -1.5622 -1.76447 6 0.97886 -1.84819 -0.71056 1 0.24703 -2.64167 -0.52922 1 1.97796 -2.25607 -0.51524 6 0.71055 -0.65665 0.21137 6 -0.61588 0.06258 -0.14938 1 -0.52738 0.482 -1.1594 6 -1.83799 -0.7881 -0.05179 1 -1.85573 -1.61501 0.6542 6 -3.12754 -0.33941 -0.65248 1 -2.96984 0.19149 -1.59999 1 -3.65666 0.36222 0.01446 1 -3.80317 -1.18421 -0.8327 6 0.78423 -1.05329 1.69005 1 0.02485 -1.80811 1.91677 1 0.612 -0.18801 2.33521 1 1.76684 -1.47994 1.91598 8 1.80132 0.31389 0.12388 8 1.98781 0.73274 -1.26438 1 2.87799 0.37405 -1.43211 8 -0.83892 1.19286 0.74377 8 -0.16653 2.37352 0.21726 1 0.76926 2.15972 0.40904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0967 estimate D2E/DX2 ! ! R4 R(2,5) 1.5303 estimate D2E/DX2 ! ! R5 R(5,6) 1.5514 estimate D2E/DX2 ! ! R6 R(5,14) 1.5327 estimate D2E/DX2 ! ! R7 R(5,18) 1.4627 estimate D2E/DX2 ! ! R8 R(6,7) 1.0972 estimate D2E/DX2 ! ! R9 R(6,8) 1.4922 estimate D2E/DX2 ! ! R10 R(6,21) 1.4577 estimate D2E/DX2 ! ! R11 R(8,9) 1.0874 estimate D2E/DX2 ! ! R12 R(8,10) 1.4917 estimate D2E/DX2 ! ! R13 R(10,11) 1.0975 estimate D2E/DX2 ! ! R14 R(10,12) 1.1032 estimate D2E/DX2 ! ! R15 R(10,13) 1.0966 estimate D2E/DX2 ! ! R16 R(14,15) 1.0944 estimate D2E/DX2 ! ! R17 R(14,16) 1.093 estimate D2E/DX2 ! ! R18 R(14,17) 1.0948 estimate D2E/DX2 ! ! R19 R(18,19) 1.462 estimate D2E/DX2 ! ! R20 R(19,20) 0.9743 estimate D2E/DX2 ! ! R21 R(21,22) 1.4572 estimate D2E/DX2 ! ! R22 R(22,23) 0.9789 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0331 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8274 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.4992 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0581 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.3294 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0011 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.7653 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.7956 estimate D2E/DX2 ! ! A9 A(2,5,18) 110.4795 estimate D2E/DX2 ! ! A10 A(6,5,14) 112.6688 estimate D2E/DX2 ! ! A11 A(6,5,18) 108.4253 estimate D2E/DX2 ! ! A12 A(14,5,18) 101.161 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.8024 estimate D2E/DX2 ! ! A14 A(5,6,8) 114.8806 estimate D2E/DX2 ! ! A15 A(5,6,21) 110.3533 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.1314 estimate D2E/DX2 ! ! A17 A(7,6,21) 106.2576 estimate D2E/DX2 ! ! A18 A(8,6,21) 106.0596 estimate D2E/DX2 ! ! A19 A(6,8,9) 119.2951 estimate D2E/DX2 ! ! A20 A(6,8,10) 120.6775 estimate D2E/DX2 ! ! A21 A(9,8,10) 118.4293 estimate D2E/DX2 ! ! A22 A(8,10,11) 111.6501 estimate D2E/DX2 ! ! A23 A(8,10,12) 111.2528 estimate D2E/DX2 ! ! A24 A(8,10,13) 111.5351 estimate D2E/DX2 ! ! A25 A(11,10,12) 106.4511 estimate D2E/DX2 ! ! A26 A(11,10,13) 108.6202 estimate D2E/DX2 ! ! A27 A(12,10,13) 107.0856 estimate D2E/DX2 ! ! A28 A(5,14,15) 110.1798 estimate D2E/DX2 ! ! A29 A(5,14,16) 110.9175 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.0651 estimate D2E/DX2 ! ! A31 A(15,14,16) 108.3235 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.133 estimate D2E/DX2 ! ! A33 A(16,14,17) 109.1555 estimate D2E/DX2 ! ! A34 A(5,18,19) 110.0001 estimate D2E/DX2 ! ! A35 A(18,19,20) 100.0522 estimate D2E/DX2 ! ! A36 A(6,21,22) 109.6486 estimate D2E/DX2 ! ! A37 A(21,22,23) 101.1495 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 52.0239 estimate D2E/DX2 ! ! D2 D(1,2,5,14) 179.3679 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -68.8005 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -68.0259 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 59.3181 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 171.1497 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 172.8536 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -59.8024 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 52.0292 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -63.6222 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 60.342 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -179.837 estimate D2E/DX2 ! ! D13 D(14,5,6,7) 169.5056 estimate D2E/DX2 ! ! D14 D(14,5,6,8) -66.5301 estimate D2E/DX2 ! ! D15 D(14,5,6,21) 53.2908 estimate D2E/DX2 ! ! D16 D(18,5,6,7) 58.39 estimate D2E/DX2 ! ! D17 D(18,5,6,8) -177.6457 estimate D2E/DX2 ! ! D18 D(18,5,6,21) -57.8248 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -61.2911 estimate D2E/DX2 ! ! D20 D(2,5,14,16) 178.7719 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 57.8686 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 65.5648 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -54.3722 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -175.2754 estimate D2E/DX2 ! ! D25 D(18,5,14,15) -178.87 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 61.193 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -59.7102 estimate D2E/DX2 ! ! D28 D(2,5,18,19) 56.0964 estimate D2E/DX2 ! ! D29 D(6,5,18,19) -66.6984 estimate D2E/DX2 ! ! D30 D(14,5,18,19) 174.63 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 28.4801 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -166.1565 estimate D2E/DX2 ! ! D33 D(7,6,8,9) 151.7376 estimate D2E/DX2 ! ! D34 D(7,6,8,10) -42.899 estimate D2E/DX2 ! ! D35 D(21,6,8,9) -93.6923 estimate D2E/DX2 ! ! D36 D(21,6,8,10) 71.6711 estimate D2E/DX2 ! ! D37 D(5,6,21,22) 86.6352 estimate D2E/DX2 ! ! D38 D(7,6,21,22) -31.1571 estimate D2E/DX2 ! ! D39 D(8,6,21,22) -148.3519 estimate D2E/DX2 ! ! D40 D(6,8,10,11) 37.0317 estimate D2E/DX2 ! ! D41 D(6,8,10,12) -81.7392 estimate D2E/DX2 ! ! D42 D(6,8,10,13) 158.7639 estimate D2E/DX2 ! ! D43 D(9,8,10,11) -157.4808 estimate D2E/DX2 ! ! D44 D(9,8,10,12) 83.7482 estimate D2E/DX2 ! ! D45 D(9,8,10,13) -35.7487 estimate D2E/DX2 ! ! D46 D(5,18,19,20) -114.7712 estimate D2E/DX2 ! ! D47 D(6,21,22,23) -73.6183 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.914129 -1.562204 -1.764473 2 6 0 0.978860 -1.848186 -0.710562 3 1 0 0.247032 -2.641667 -0.529218 4 1 0 1.977961 -2.256072 -0.515244 5 6 0 0.710546 -0.656654 0.211367 6 6 0 -0.615882 0.062581 -0.149379 7 1 0 -0.527382 0.482004 -1.159400 8 6 0 -1.837994 -0.788095 -0.051791 9 1 0 -1.855725 -1.615006 0.654200 10 6 0 -3.127544 -0.339410 -0.652480 11 1 0 -2.969835 0.191487 -1.599988 12 1 0 -3.656658 0.362220 0.014458 13 1 0 -3.803174 -1.184206 -0.832702 14 6 0 0.784232 -1.053289 1.690050 15 1 0 0.024852 -1.808107 1.916770 16 1 0 0.611998 -0.188014 2.335209 17 1 0 1.766840 -1.479935 1.915984 18 8 0 1.801318 0.313892 0.123875 19 8 0 1.987806 0.732740 -1.264377 20 1 0 2.877985 0.374053 -1.432105 21 8 0 -0.838922 1.192857 0.743773 22 8 0 -0.166526 2.373517 0.217259 23 1 0 0.769259 2.159717 0.409044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093940 0.000000 3 H 1.770908 1.094564 0.000000 4 H 1.781506 1.096687 1.773413 0.000000 5 C 2.182982 1.530259 2.168776 2.166205 0.000000 6 C 2.754884 2.551305 2.863888 3.498290 1.551402 7 H 2.573491 2.810695 3.279355 3.766794 2.169795 8 C 3.332672 3.080980 2.830371 4.114761 2.565460 9 H 3.677616 3.154651 2.622231 4.059029 2.774939 10 C 4.366563 4.375195 4.086972 5.455145 3.946873 11 H 4.264700 4.532498 4.418319 5.625647 4.188741 12 H 5.268785 5.186480 4.955574 6.235781 4.488803 13 H 4.823280 4.829455 4.315144 5.888225 4.662838 14 C 3.494223 2.536273 2.781489 2.781186 1.532727 15 H 3.795106 2.795463 2.593654 3.151190 2.168967 16 H 4.334406 3.488191 3.789268 3.777274 2.177163 17 H 3.778842 2.766815 3.104585 2.560826 2.167779 18 O 2.805833 2.459127 3.402597 2.654127 1.462668 19 O 2.582566 2.825927 3.867477 3.081281 2.395752 20 H 2.777821 3.010921 4.102644 2.927155 2.908805 21 O 4.117626 3.829800 4.183704 4.627641 2.470829 22 O 4.537067 4.471637 5.087271 5.154462 3.154556 23 H 4.312524 4.166622 4.919994 4.670595 2.823910 6 7 8 9 10 6 C 0.000000 7 H 1.097219 0.000000 8 C 1.492223 2.134866 0.000000 9 H 2.235453 3.074263 1.087437 0.000000 10 C 2.592904 2.773541 1.491672 2.225327 0.000000 11 H 2.768028 2.498819 2.153499 3.096130 1.097495 12 H 3.059893 3.344347 2.152940 2.749919 1.103201 13 H 3.490020 3.689688 2.151432 2.487775 1.096648 14 C 2.566902 3.492395 3.159178 2.891001 4.615091 15 H 2.859893 3.874583 2.895834 2.273311 4.323854 16 H 2.782744 3.736228 3.472798 3.309343 4.788881 17 H 3.510334 4.309367 4.164806 3.838401 5.643828 18 O 2.445543 2.664188 3.806550 4.168436 5.032217 19 O 2.910588 2.529834 4.291859 4.895465 5.262198 20 H 3.734904 3.417974 5.049387 5.542295 6.097805 21 O 1.457735 2.055343 2.356955 2.987642 3.087905 22 O 2.382597 2.367114 3.586361 4.353461 4.109020 23 H 2.574574 2.637426 3.962289 4.604256 4.749478 11 12 13 14 15 11 H 0.000000 12 H 1.762757 0.000000 13 H 1.782053 1.769345 0.000000 14 C 5.144593 4.953057 5.236956 0.000000 15 H 5.033300 4.677887 4.754223 1.094445 0.000000 16 H 5.334728 4.889792 5.524654 1.092976 1.773283 17 H 6.131215 6.035202 6.218343 1.094802 1.772631 18 O 5.074504 5.459287 5.879598 2.314423 3.297451 19 O 4.998379 5.799369 6.115266 3.656108 4.519822 20 H 5.853077 6.692850 6.886606 4.021064 4.910922 21 O 3.322160 3.026796 4.113696 2.928351 3.335838 22 O 3.990261 4.033295 5.194711 3.849163 4.517847 23 H 4.678778 4.793270 5.799215 3.458989 4.309409 16 17 18 19 20 16 H 0.000000 17 H 1.782826 0.000000 18 O 2.560545 2.535874 0.000000 19 O 3.962027 3.880651 1.462004 0.000000 20 H 4.432073 3.985174 1.893120 0.974273 0.000000 21 O 2.558250 3.912530 2.850916 3.497823 4.384094 22 O 3.413686 4.633860 2.850120 3.086833 3.998413 23 H 3.040836 4.063632 2.133902 2.514251 3.320414 21 22 23 21 O 0.000000 22 O 1.457152 0.000000 23 H 1.906071 0.978869 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.914129 -1.562204 -1.764473 2 6 0 0.978860 -1.848186 -0.710562 3 1 0 0.247032 -2.641667 -0.529218 4 1 0 1.977961 -2.256072 -0.515244 5 6 0 0.710546 -0.656654 0.211367 6 6 0 -0.615882 0.062581 -0.149379 7 1 0 -0.527382 0.482004 -1.159400 8 6 0 -1.837994 -0.788095 -0.051791 9 1 0 -1.855725 -1.615006 0.654200 10 6 0 -3.127544 -0.339410 -0.652480 11 1 0 -2.969835 0.191487 -1.599988 12 1 0 -3.656658 0.362220 0.014458 13 1 0 -3.803174 -1.184206 -0.832702 14 6 0 0.784232 -1.053289 1.690050 15 1 0 0.024852 -1.808107 1.916770 16 1 0 0.611998 -0.188014 2.335209 17 1 0 1.766840 -1.479935 1.915984 18 8 0 1.801318 0.313892 0.123875 19 8 0 1.987806 0.732740 -1.264377 20 1 0 2.877985 0.374053 -1.432105 21 8 0 -0.838922 1.192857 0.743773 22 8 0 -0.166526 2.373517 0.217259 23 1 0 0.769259 2.159717 0.409044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5514382 1.0579785 0.8528689 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 610.7484849932 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 = 610.7330924734 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.45D-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) = -537.153784159 A.U. after 17 cycles NFock= 17 Conv=0.92D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32681 -19.32238 -19.30274 -19.29076 -10.36504 Alpha occ. eigenvalues -- -10.34505 -10.31100 -10.29007 -10.28734 -10.28597 Alpha occ. eigenvalues -- -1.23075 -1.20207 -1.03457 -1.00134 -0.89545 Alpha occ. eigenvalues -- -0.86753 -0.80281 -0.78350 -0.70220 -0.66105 Alpha occ. eigenvalues -- -0.62410 -0.61733 -0.58115 -0.56809 -0.54466 Alpha occ. eigenvalues -- -0.53865 -0.52749 -0.49866 -0.49519 -0.48945 Alpha occ. eigenvalues -- -0.48521 -0.47196 -0.46902 -0.45278 -0.44410 Alpha occ. eigenvalues -- -0.42691 -0.41215 -0.38487 -0.36660 -0.34593 Alpha occ. eigenvalues -- -0.29182 Alpha virt. eigenvalues -- 0.02473 0.03120 0.03428 0.04123 0.05004 Alpha virt. eigenvalues -- 0.05223 0.05613 0.05989 0.06185 0.07208 Alpha virt. eigenvalues -- 0.07607 0.07667 0.07853 0.09017 0.09987 Alpha virt. eigenvalues -- 0.10450 0.11308 0.11462 0.11600 0.11768 Alpha virt. eigenvalues -- 0.12085 0.12329 0.13344 0.13569 0.14052 Alpha virt. eigenvalues -- 0.14305 0.14455 0.14968 0.15399 0.15948 Alpha virt. eigenvalues -- 0.16407 0.17050 0.17724 0.17865 0.18418 Alpha virt. eigenvalues -- 0.19013 0.19589 0.20048 0.20306 0.20998 Alpha virt. eigenvalues -- 0.21589 0.21873 0.21894 0.22521 0.22869 Alpha virt. eigenvalues -- 0.23658 0.23867 0.24457 0.24872 0.25709 Alpha virt. eigenvalues -- 0.25933 0.26331 0.26579 0.26769 0.27793 Alpha virt. eigenvalues -- 0.27811 0.28398 0.29160 0.29287 0.29976 Alpha virt. eigenvalues -- 0.30209 0.30437 0.31180 0.31605 0.31920 Alpha virt. eigenvalues -- 0.32316 0.32791 0.33394 0.33946 0.34657 Alpha virt. eigenvalues -- 0.34769 0.35405 0.35494 0.36220 0.36961 Alpha virt. eigenvalues -- 0.37036 0.37263 0.37919 0.38144 0.38933 Alpha virt. eigenvalues -- 0.39193 0.39804 0.40284 0.40395 0.40752 Alpha virt. eigenvalues -- 0.41012 0.41528 0.41584 0.41856 0.42929 Alpha virt. eigenvalues -- 0.43415 0.44087 0.44425 0.44641 0.44962 Alpha virt. eigenvalues -- 0.45149 0.45497 0.46046 0.46445 0.47167 Alpha virt. eigenvalues -- 0.47336 0.48076 0.48126 0.48432 0.49004 Alpha virt. eigenvalues -- 0.49156 0.49788 0.50564 0.50669 0.51415 Alpha virt. eigenvalues -- 0.51871 0.52136 0.52724 0.52967 0.53603 Alpha virt. eigenvalues -- 0.53902 0.54445 0.55104 0.55346 0.55819 Alpha virt. eigenvalues -- 0.56566 0.57111 0.57656 0.58123 0.58664 Alpha virt. eigenvalues -- 0.58958 0.59527 0.60235 0.60685 0.61772 Alpha virt. eigenvalues -- 0.61943 0.62528 0.63107 0.63974 0.65121 Alpha virt. eigenvalues -- 0.65172 0.65549 0.66264 0.67181 0.67676 Alpha virt. eigenvalues -- 0.68334 0.69051 0.70092 0.70393 0.70936 Alpha virt. eigenvalues -- 0.72066 0.72997 0.73264 0.74194 0.75004 Alpha virt. eigenvalues -- 0.75099 0.75324 0.76098 0.76821 0.77075 Alpha virt. eigenvalues -- 0.77551 0.78144 0.79120 0.79549 0.80375 Alpha virt. eigenvalues -- 0.80948 0.81709 0.82225 0.82504 0.83033 Alpha virt. eigenvalues -- 0.83872 0.84434 0.85281 0.85900 0.86272 Alpha virt. eigenvalues -- 0.86505 0.87174 0.87684 0.88174 0.88971 Alpha virt. eigenvalues -- 0.89204 0.89811 0.90179 0.90957 0.91252 Alpha virt. eigenvalues -- 0.91864 0.92276 0.92670 0.92831 0.93188 Alpha virt. eigenvalues -- 0.93866 0.94592 0.95851 0.96455 0.96617 Alpha virt. eigenvalues -- 0.97473 0.98008 0.98337 0.98842 0.99575 Alpha virt. eigenvalues -- 1.00611 1.01044 1.01332 1.01993 1.02688 Alpha virt. eigenvalues -- 1.03157 1.03975 1.04311 1.04397 1.05477 Alpha virt. eigenvalues -- 1.06128 1.07068 1.07203 1.07743 1.08085 Alpha virt. eigenvalues -- 1.08565 1.09154 1.10319 1.11033 1.11347 Alpha virt. eigenvalues -- 1.12003 1.13075 1.13142 1.13792 1.14499 Alpha virt. eigenvalues -- 1.14693 1.15175 1.16023 1.16608 1.16835 Alpha virt. eigenvalues -- 1.17482 1.18071 1.18745 1.19887 1.20393 Alpha virt. eigenvalues -- 1.21182 1.21569 1.22614 1.23323 1.23595 Alpha virt. eigenvalues -- 1.24136 1.25141 1.25483 1.25932 1.26954 Alpha virt. eigenvalues -- 1.27096 1.27561 1.28413 1.28990 1.29934 Alpha virt. eigenvalues -- 1.31411 1.31934 1.32661 1.33413 1.34131 Alpha virt. eigenvalues -- 1.34449 1.35512 1.36312 1.36985 1.38025 Alpha virt. eigenvalues -- 1.38097 1.38485 1.39373 1.40398 1.41107 Alpha virt. eigenvalues -- 1.41419 1.41674 1.43128 1.44211 1.44737 Alpha virt. eigenvalues -- 1.45900 1.46188 1.46698 1.47394 1.48211 Alpha virt. eigenvalues -- 1.48925 1.49299 1.49933 1.50576 1.51110 Alpha virt. eigenvalues -- 1.51802 1.52007 1.53925 1.54191 1.55170 Alpha virt. eigenvalues -- 1.56114 1.56894 1.57000 1.57730 1.57949 Alpha virt. eigenvalues -- 1.58260 1.58881 1.59294 1.60143 1.60622 Alpha virt. eigenvalues -- 1.61381 1.61881 1.62888 1.63502 1.63702 Alpha virt. eigenvalues -- 1.63973 1.65172 1.65671 1.66724 1.67180 Alpha virt. eigenvalues -- 1.67885 1.68584 1.69389 1.69872 1.70757 Alpha virt. eigenvalues -- 1.71044 1.71718 1.72889 1.73641 1.74409 Alpha virt. eigenvalues -- 1.74792 1.76143 1.76548 1.77108 1.77590 Alpha virt. eigenvalues -- 1.78361 1.79352 1.79696 1.79868 1.81222 Alpha virt. eigenvalues -- 1.81921 1.82812 1.83683 1.84030 1.84314 Alpha virt. eigenvalues -- 1.85831 1.86434 1.87496 1.87852 1.88718 Alpha virt. eigenvalues -- 1.89475 1.90084 1.90674 1.92063 1.92757 Alpha virt. eigenvalues -- 1.93456 1.94471 1.95655 1.95809 1.97000 Alpha virt. eigenvalues -- 1.98265 1.99453 1.99628 2.01096 2.01853 Alpha virt. eigenvalues -- 2.03181 2.03556 2.03931 2.05495 2.05663 Alpha virt. eigenvalues -- 2.06960 2.08506 2.09538 2.10280 2.10750 Alpha virt. eigenvalues -- 2.12801 2.13625 2.14167 2.15413 2.16424 Alpha virt. eigenvalues -- 2.17503 2.17604 2.17969 2.18516 2.19135 Alpha virt. eigenvalues -- 2.20393 2.21213 2.22832 2.23069 2.23909 Alpha virt. eigenvalues -- 2.26134 2.26935 2.27266 2.28618 2.28793 Alpha virt. eigenvalues -- 2.29968 2.30734 2.32170 2.32350 2.33258 Alpha virt. eigenvalues -- 2.34856 2.35913 2.36393 2.37766 2.39577 Alpha virt. eigenvalues -- 2.40787 2.40958 2.42364 2.42586 2.45043 Alpha virt. eigenvalues -- 2.46083 2.47455 2.48343 2.49307 2.51155 Alpha virt. eigenvalues -- 2.52842 2.55978 2.56572 2.57877 2.58882 Alpha virt. eigenvalues -- 2.60063 2.61103 2.61721 2.64319 2.65543 Alpha virt. eigenvalues -- 2.68179 2.70967 2.71790 2.72820 2.73519 Alpha virt. eigenvalues -- 2.75589 2.75971 2.77876 2.79723 2.80780 Alpha virt. eigenvalues -- 2.82979 2.84846 2.85375 2.87882 2.88646 Alpha virt. eigenvalues -- 2.90316 2.90914 2.93586 2.95593 2.96454 Alpha virt. eigenvalues -- 2.98525 3.01178 3.02046 3.05072 3.05266 Alpha virt. eigenvalues -- 3.06815 3.09423 3.10330 3.12011 3.14540 Alpha virt. eigenvalues -- 3.17496 3.17883 3.18853 3.20274 3.20627 Alpha virt. eigenvalues -- 3.22091 3.23745 3.24464 3.26220 3.27803 Alpha virt. eigenvalues -- 3.29359 3.30988 3.32449 3.33638 3.35223 Alpha virt. eigenvalues -- 3.36827 3.38765 3.39460 3.41185 3.41949 Alpha virt. eigenvalues -- 3.44045 3.44416 3.44521 3.46866 3.47491 Alpha virt. eigenvalues -- 3.47661 3.48322 3.49396 3.50766 3.51978 Alpha virt. eigenvalues -- 3.53818 3.54734 3.55772 3.56917 3.57645 Alpha virt. eigenvalues -- 3.58109 3.58657 3.60843 3.62078 3.63298 Alpha virt. eigenvalues -- 3.63953 3.64897 3.66252 3.67117 3.68977 Alpha virt. eigenvalues -- 3.69799 3.69918 3.71244 3.73760 3.74982 Alpha virt. eigenvalues -- 3.76003 3.76601 3.77659 3.78104 3.78383 Alpha virt. eigenvalues -- 3.80345 3.81156 3.82346 3.83232 3.83979 Alpha virt. eigenvalues -- 3.85029 3.87049 3.87308 3.87909 3.89048 Alpha virt. eigenvalues -- 3.90728 3.91937 3.93217 3.94190 3.95195 Alpha virt. eigenvalues -- 3.96122 3.97031 3.97374 3.98971 4.00815 Alpha virt. eigenvalues -- 4.01877 4.03838 4.04185 4.05377 4.06940 Alpha virt. eigenvalues -- 4.07237 4.08658 4.09398 4.09997 4.10819 Alpha virt. eigenvalues -- 4.12765 4.13831 4.14053 4.15288 4.15962 Alpha virt. eigenvalues -- 4.18645 4.18936 4.20320 4.21341 4.22002 Alpha virt. eigenvalues -- 4.24460 4.25204 4.25782 4.27196 4.29466 Alpha virt. eigenvalues -- 4.30401 4.32156 4.32768 4.33154 4.34516 Alpha virt. eigenvalues -- 4.35805 4.36855 4.39570 4.41563 4.42079 Alpha virt. eigenvalues -- 4.42813 4.43643 4.45172 4.46981 4.47157 Alpha virt. eigenvalues -- 4.49212 4.50461 4.51230 4.52902 4.54044 Alpha virt. eigenvalues -- 4.57152 4.58110 4.58995 4.59885 4.60463 Alpha virt. eigenvalues -- 4.60921 4.62385 4.63190 4.63747 4.65542 Alpha virt. eigenvalues -- 4.66442 4.67960 4.68535 4.69425 4.71516 Alpha virt. eigenvalues -- 4.72097 4.74448 4.75200 4.76251 4.78560 Alpha virt. eigenvalues -- 4.79773 4.81190 4.82827 4.86380 4.86556 Alpha virt. eigenvalues -- 4.87969 4.88864 4.89515 4.92161 4.93440 Alpha virt. eigenvalues -- 4.94038 4.96129 4.99108 4.99599 5.01887 Alpha virt. eigenvalues -- 5.02735 5.02884 5.04746 5.05949 5.06834 Alpha virt. eigenvalues -- 5.08855 5.10563 5.11554 5.12290 5.13900 Alpha virt. eigenvalues -- 5.16180 5.16312 5.17266 5.19311 5.20172 Alpha virt. eigenvalues -- 5.21629 5.24163 5.24627 5.25045 5.25415 Alpha virt. eigenvalues -- 5.26962 5.28455 5.29407 5.31523 5.33139 Alpha virt. eigenvalues -- 5.33277 5.36244 5.39110 5.41490 5.41875 Alpha virt. eigenvalues -- 5.42855 5.45958 5.46761 5.48766 5.51111 Alpha virt. eigenvalues -- 5.52102 5.55366 5.57681 5.59146 5.60580 Alpha virt. eigenvalues -- 5.64685 5.67060 5.68694 5.74559 5.77859 Alpha virt. eigenvalues -- 5.82297 5.83861 5.86574 5.87652 5.90209 Alpha virt. eigenvalues -- 5.91516 5.93162 5.95376 5.96126 5.99633 Alpha virt. eigenvalues -- 6.01928 6.03947 6.05331 6.08422 6.15961 Alpha virt. eigenvalues -- 6.17212 6.20826 6.32382 6.33622 6.37795 Alpha virt. eigenvalues -- 6.41534 6.43870 6.46979 6.49450 6.51648 Alpha virt. eigenvalues -- 6.53896 6.56695 6.58132 6.59891 6.62807 Alpha virt. eigenvalues -- 6.63786 6.64951 6.67719 6.69897 6.71805 Alpha virt. eigenvalues -- 6.75537 6.76614 6.77939 6.80618 6.82305 Alpha virt. eigenvalues -- 6.83538 6.88838 6.89691 6.91564 6.94599 Alpha virt. eigenvalues -- 6.97617 6.98147 7.01436 7.02170 7.03234 Alpha virt. eigenvalues -- 7.06286 7.10656 7.10864 7.12880 7.17532 Alpha virt. eigenvalues -- 7.17970 7.20282 7.26062 7.31766 7.38265 Alpha virt. eigenvalues -- 7.42119 7.46020 7.52789 7.61950 7.67603 Alpha virt. eigenvalues -- 7.71085 7.74705 7.81997 7.90403 8.13340 Alpha virt. eigenvalues -- 8.16999 8.34093 8.37418 14.91402 15.41545 Alpha virt. eigenvalues -- 15.52424 15.86738 16.41785 17.06515 17.59999 Alpha virt. eigenvalues -- 17.99150 18.84517 19.70562 Beta occ. eigenvalues -- -19.32682 -19.32237 -19.30115 -19.29031 -10.36501 Beta occ. eigenvalues -- -10.34584 -10.30000 -10.28998 -10.28733 -10.28663 Beta occ. eigenvalues -- -1.23061 -1.19932 -1.03419 -0.99725 -0.88901 Beta occ. eigenvalues -- -0.85426 -0.80255 -0.78080 -0.69018 -0.65349 Beta occ. eigenvalues -- -0.62158 -0.61419 -0.57884 -0.56529 -0.54401 Beta occ. eigenvalues -- -0.53436 -0.52147 -0.49419 -0.48817 -0.48566 Beta occ. eigenvalues -- -0.48072 -0.47129 -0.46624 -0.45150 -0.44177 Beta occ. eigenvalues -- -0.42340 -0.41120 -0.38445 -0.36389 -0.34294 Beta virt. eigenvalues -- -0.00449 0.02519 0.03263 0.03546 0.04259 Beta virt. eigenvalues -- 0.05140 0.05347 0.05890 0.06094 0.06283 Beta virt. eigenvalues -- 0.07347 0.07725 0.07781 0.07989 0.09126 Beta virt. eigenvalues -- 0.10030 0.10631 0.11481 0.11631 0.11675 Beta virt. eigenvalues -- 0.12066 0.12335 0.12444 0.13460 0.13826 Beta virt. eigenvalues -- 0.14153 0.14433 0.14639 0.15077 0.15454 Beta virt. eigenvalues -- 0.16225 0.16582 0.17121 0.17848 0.18078 Beta virt. eigenvalues -- 0.18487 0.19095 0.19710 0.20227 0.20377 Beta virt. eigenvalues -- 0.21085 0.21702 0.21964 0.22098 0.22751 Beta virt. eigenvalues -- 0.22998 0.23775 0.23940 0.24566 0.25096 Beta virt. eigenvalues -- 0.25815 0.26095 0.26449 0.26663 0.26867 Beta virt. eigenvalues -- 0.27921 0.28050 0.28476 0.29220 0.29383 Beta virt. eigenvalues -- 0.30057 0.30390 0.30842 0.31216 0.31671 Beta virt. eigenvalues -- 0.32033 0.32414 0.32917 0.33366 0.34080 Beta virt. eigenvalues -- 0.34815 0.34963 0.35627 0.35908 0.36291 Beta virt. eigenvalues -- 0.37083 0.37113 0.37350 0.37991 0.38222 Beta virt. eigenvalues -- 0.38962 0.39317 0.40007 0.40372 0.40451 Beta virt. eigenvalues -- 0.40884 0.41139 0.41625 0.41882 0.42152 Beta virt. eigenvalues -- 0.42952 0.43480 0.44186 0.44421 0.44817 Beta virt. eigenvalues -- 0.45145 0.45184 0.45534 0.46087 0.46589 Beta virt. eigenvalues -- 0.47169 0.47490 0.48122 0.48222 0.48603 Beta virt. eigenvalues -- 0.49192 0.49244 0.49864 0.50605 0.50725 Beta virt. eigenvalues -- 0.51447 0.51930 0.52222 0.52769 0.52983 Beta virt. eigenvalues -- 0.53652 0.54024 0.54490 0.55148 0.55328 Beta virt. eigenvalues -- 0.55956 0.56713 0.57272 0.57710 0.58269 Beta virt. eigenvalues -- 0.58789 0.59123 0.59489 0.60352 0.60719 Beta virt. eigenvalues -- 0.61874 0.62010 0.62523 0.63078 0.63975 Beta virt. eigenvalues -- 0.65200 0.65380 0.65626 0.66296 0.67115 Beta virt. eigenvalues -- 0.67720 0.68318 0.69022 0.70036 0.70443 Beta virt. eigenvalues -- 0.71003 0.72091 0.73021 0.73241 0.74225 Beta virt. eigenvalues -- 0.75120 0.75205 0.75310 0.76167 0.76886 Beta virt. eigenvalues -- 0.77097 0.77616 0.78413 0.79274 0.79556 Beta virt. eigenvalues -- 0.80384 0.80916 0.81817 0.82299 0.82510 Beta virt. eigenvalues -- 0.83015 0.84014 0.84436 0.85356 0.85944 Beta virt. eigenvalues -- 0.86379 0.86612 0.87250 0.87684 0.88389 Beta virt. eigenvalues -- 0.88992 0.89286 0.89805 0.90271 0.91009 Beta virt. eigenvalues -- 0.91335 0.91860 0.92304 0.92720 0.92807 Beta virt. eigenvalues -- 0.93300 0.93947 0.94696 0.95901 0.96600 Beta virt. eigenvalues -- 0.96673 0.97532 0.98018 0.98454 0.98844 Beta virt. eigenvalues -- 0.99594 1.00662 1.01094 1.01362 1.01973 Beta virt. eigenvalues -- 1.02708 1.03166 1.03911 1.04391 1.04439 Beta virt. eigenvalues -- 1.05536 1.06192 1.07055 1.07208 1.07818 Beta virt. eigenvalues -- 1.08114 1.08557 1.09271 1.10384 1.11039 Beta virt. eigenvalues -- 1.11484 1.12016 1.13086 1.13205 1.13808 Beta virt. eigenvalues -- 1.14524 1.14701 1.15265 1.16077 1.16783 Beta virt. eigenvalues -- 1.16813 1.17545 1.18047 1.18728 1.19888 Beta virt. eigenvalues -- 1.20414 1.21247 1.21550 1.22669 1.23369 Beta virt. eigenvalues -- 1.23542 1.24103 1.25253 1.25477 1.26009 Beta virt. eigenvalues -- 1.26980 1.27121 1.27555 1.28424 1.29038 Beta virt. eigenvalues -- 1.30008 1.31342 1.32012 1.32682 1.33436 Beta virt. eigenvalues -- 1.34158 1.34588 1.35556 1.36408 1.37086 Beta virt. eigenvalues -- 1.38018 1.38122 1.38527 1.39380 1.40468 Beta virt. eigenvalues -- 1.41102 1.41442 1.41726 1.43139 1.44310 Beta virt. eigenvalues -- 1.44740 1.45962 1.46168 1.46686 1.47391 Beta virt. eigenvalues -- 1.48246 1.48990 1.49383 1.49942 1.50687 Beta virt. eigenvalues -- 1.51231 1.51927 1.52077 1.54036 1.54306 Beta virt. eigenvalues -- 1.55267 1.56203 1.57013 1.57046 1.57816 Beta virt. eigenvalues -- 1.58045 1.58285 1.58955 1.59397 1.60287 Beta virt. eigenvalues -- 1.60697 1.61550 1.61926 1.63030 1.63640 Beta virt. eigenvalues -- 1.63806 1.64161 1.65339 1.65870 1.66720 Beta virt. eigenvalues -- 1.67352 1.68016 1.68670 1.69431 1.70012 Beta virt. eigenvalues -- 1.70785 1.71065 1.71767 1.72958 1.73823 Beta virt. eigenvalues -- 1.74605 1.74982 1.76428 1.76636 1.77174 Beta virt. eigenvalues -- 1.77642 1.78522 1.79455 1.79773 1.79964 Beta virt. eigenvalues -- 1.81331 1.82106 1.82895 1.83705 1.84134 Beta virt. eigenvalues -- 1.84347 1.86103 1.86604 1.87604 1.88009 Beta virt. eigenvalues -- 1.89016 1.89569 1.90174 1.90770 1.92236 Beta virt. eigenvalues -- 1.92905 1.93600 1.94621 1.95690 1.95854 Beta virt. eigenvalues -- 1.97168 1.98297 1.99593 1.99640 2.01139 Beta virt. eigenvalues -- 2.02149 2.03278 2.03662 2.04039 2.05724 Beta virt. eigenvalues -- 2.05998 2.07098 2.08581 2.09786 2.10434 Beta virt. eigenvalues -- 2.10963 2.12944 2.13817 2.14299 2.15484 Beta virt. eigenvalues -- 2.16464 2.17625 2.17849 2.18125 2.18628 Beta virt. eigenvalues -- 2.19402 2.20437 2.21365 2.22930 2.23145 Beta virt. eigenvalues -- 2.24050 2.26167 2.26956 2.27302 2.28774 Beta virt. eigenvalues -- 2.28953 2.30062 2.30885 2.32280 2.32607 Beta virt. eigenvalues -- 2.33319 2.34994 2.36095 2.36557 2.37963 Beta virt. eigenvalues -- 2.39631 2.41011 2.41078 2.42443 2.42857 Beta virt. eigenvalues -- 2.45287 2.46171 2.47760 2.48467 2.49369 Beta virt. eigenvalues -- 2.51259 2.53021 2.56109 2.56687 2.57940 Beta virt. eigenvalues -- 2.58945 2.60243 2.61309 2.61887 2.64424 Beta virt. eigenvalues -- 2.65723 2.68205 2.71016 2.71898 2.72930 Beta virt. eigenvalues -- 2.73659 2.75793 2.76292 2.78059 2.79876 Beta virt. eigenvalues -- 2.80901 2.83110 2.85013 2.85644 2.87978 Beta virt. eigenvalues -- 2.88886 2.90487 2.90965 2.93834 2.95797 Beta virt. eigenvalues -- 2.96801 2.98688 3.01363 3.02268 3.05314 Beta virt. eigenvalues -- 3.05794 3.07218 3.09689 3.10636 3.12228 Beta virt. eigenvalues -- 3.14990 3.17639 3.17972 3.19138 3.20804 Beta virt. eigenvalues -- 3.21066 3.22708 3.24377 3.25139 3.26565 Beta virt. eigenvalues -- 3.27937 3.29765 3.31463 3.33088 3.33958 Beta virt. eigenvalues -- 3.35373 3.37431 3.39110 3.40170 3.41567 Beta virt. eigenvalues -- 3.42332 3.44333 3.44550 3.45349 3.46932 Beta virt. eigenvalues -- 3.47658 3.48025 3.48549 3.49651 3.51056 Beta virt. eigenvalues -- 3.52534 3.53933 3.55022 3.56077 3.57348 Beta virt. eigenvalues -- 3.58210 3.58588 3.59526 3.61149 3.62544 Beta virt. eigenvalues -- 3.63484 3.64199 3.65260 3.66422 3.67289 Beta virt. eigenvalues -- 3.69204 3.69991 3.70401 3.71613 3.74259 Beta virt. eigenvalues -- 3.75413 3.76183 3.76790 3.78117 3.78377 Beta virt. eigenvalues -- 3.78852 3.81168 3.81392 3.82927 3.83893 Beta virt. eigenvalues -- 3.84340 3.86031 3.87464 3.87794 3.88288 Beta virt. eigenvalues -- 3.89384 3.91081 3.92134 3.93446 3.94450 Beta virt. eigenvalues -- 3.95639 3.96426 3.97352 3.97953 3.99368 Beta virt. eigenvalues -- 4.01052 4.02256 4.04046 4.04508 4.05603 Beta virt. eigenvalues -- 4.07178 4.07550 4.08955 4.09585 4.10295 Beta virt. eigenvalues -- 4.11071 4.12995 4.14015 4.14348 4.15673 Beta virt. eigenvalues -- 4.16359 4.19077 4.19291 4.20461 4.21825 Beta virt. eigenvalues -- 4.22452 4.24567 4.25417 4.25927 4.27421 Beta virt. eigenvalues -- 4.29800 4.30659 4.32551 4.32939 4.33489 Beta virt. eigenvalues -- 4.34886 4.36123 4.37125 4.39951 4.41974 Beta virt. eigenvalues -- 4.42370 4.42981 4.43872 4.45513 4.47188 Beta virt. eigenvalues -- 4.47452 4.49357 4.50633 4.51467 4.53352 Beta virt. eigenvalues -- 4.54351 4.57273 4.58360 4.59240 4.60165 Beta virt. eigenvalues -- 4.60625 4.61190 4.62582 4.63438 4.63830 Beta virt. eigenvalues -- 4.65836 4.66661 4.68093 4.68760 4.69730 Beta virt. eigenvalues -- 4.71832 4.72171 4.74536 4.75423 4.76411 Beta virt. eigenvalues -- 4.78736 4.79910 4.81333 4.83027 4.86546 Beta virt. eigenvalues -- 4.86777 4.88267 4.89102 4.89747 4.92316 Beta virt. eigenvalues -- 4.93612 4.94169 4.96386 4.99562 4.99822 Beta virt. eigenvalues -- 5.02292 5.02997 5.03049 5.04936 5.06260 Beta virt. eigenvalues -- 5.06959 5.09022 5.10639 5.11979 5.12521 Beta virt. eigenvalues -- 5.14090 5.16418 5.16685 5.17513 5.19443 Beta virt. eigenvalues -- 5.20406 5.21829 5.24386 5.24804 5.25206 Beta virt. eigenvalues -- 5.25570 5.27109 5.28563 5.29466 5.31648 Beta virt. eigenvalues -- 5.33301 5.33436 5.36445 5.39239 5.41641 Beta virt. eigenvalues -- 5.42010 5.42888 5.46290 5.47098 5.48905 Beta virt. eigenvalues -- 5.51347 5.52179 5.55592 5.57738 5.59241 Beta virt. eigenvalues -- 5.60679 5.64790 5.67249 5.68853 5.74801 Beta virt. eigenvalues -- 5.78237 5.82564 5.84088 5.86666 5.87709 Beta virt. eigenvalues -- 5.90421 5.91671 5.93275 5.95516 5.96470 Beta virt. eigenvalues -- 5.99861 6.02032 6.04134 6.05552 6.08573 Beta virt. eigenvalues -- 6.16053 6.17347 6.20848 6.32794 6.33728 Beta virt. eigenvalues -- 6.37907 6.41562 6.43981 6.47011 6.49636 Beta virt. eigenvalues -- 6.51710 6.54035 6.56809 6.58243 6.59943 Beta virt. eigenvalues -- 6.62904 6.63820 6.65066 6.67729 6.69941 Beta virt. eigenvalues -- 6.71877 6.75588 6.76779 6.78035 6.80663 Beta virt. eigenvalues -- 6.82455 6.83565 6.88880 6.89703 6.91693 Beta virt. eigenvalues -- 6.94737 6.97655 6.98240 7.01469 7.02228 Beta virt. eigenvalues -- 7.03314 7.06474 7.10801 7.10993 7.12912 Beta virt. eigenvalues -- 7.17705 7.18041 7.20340 7.26178 7.31788 Beta virt. eigenvalues -- 7.38393 7.42241 7.46398 7.52807 7.61999 Beta virt. eigenvalues -- 7.67762 7.71162 7.74811 7.82212 7.90457 Beta virt. eigenvalues -- 8.13501 8.17037 8.34214 8.37450 14.91659 Beta virt. eigenvalues -- 15.41558 15.52560 15.86735 16.43219 17.06511 Beta virt. eigenvalues -- 17.60014 17.99158 18.84727 19.70839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.394715 0.424115 -0.003569 -0.042513 -0.028224 -0.042086 2 C 0.424115 6.929863 0.424058 0.458882 -0.452722 0.011546 3 H -0.003569 0.424058 0.417697 -0.016126 -0.059186 -0.002629 4 H -0.042513 0.458882 -0.016126 0.521344 -0.108409 0.024727 5 C -0.028224 -0.452722 -0.059186 -0.108409 6.831265 -0.553998 6 C -0.042086 0.011546 -0.002629 0.024727 -0.553998 6.725964 7 H -0.017093 -0.042640 0.009402 -0.004903 -0.130171 0.345165 8 C -0.023330 -0.078566 -0.026548 0.031733 -0.028856 -0.827850 9 H 0.000189 0.006746 -0.007336 0.003241 0.057306 -0.072116 10 C -0.001736 -0.017108 0.000655 -0.002167 -0.080875 0.052831 11 H 0.000922 -0.001095 -0.000264 -0.000006 0.014562 -0.019332 12 H 0.000103 -0.001613 -0.000349 -0.000086 -0.002960 0.003977 13 H -0.000229 0.001676 0.000453 -0.000247 -0.004051 -0.021760 14 C 0.028627 -0.121350 -0.017196 -0.043370 -0.633498 -0.349036 15 H -0.002812 -0.034312 0.006762 0.000987 -0.142925 0.026674 16 H 0.003602 0.022154 0.001555 -0.004241 -0.035545 -0.118708 17 H 0.003611 -0.043486 -0.004120 -0.020693 -0.077900 -0.016212 18 O -0.008229 -0.013449 0.002583 -0.017465 -0.497459 0.070745 19 O 0.024434 -0.026524 -0.004286 -0.001865 -0.138573 0.066204 20 H 0.002840 0.001432 0.000419 -0.001671 -0.002192 0.009873 21 O 0.005084 0.010312 0.000644 -0.002720 0.069582 -0.217256 22 O -0.001661 -0.007899 -0.000317 0.000925 -0.011389 -0.048724 23 H -0.000666 0.002421 0.000207 0.000571 -0.045629 0.009550 7 8 9 10 11 12 1 H -0.017093 -0.023330 0.000189 -0.001736 0.000922 0.000103 2 C -0.042640 -0.078566 0.006746 -0.017108 -0.001095 -0.001613 3 H 0.009402 -0.026548 -0.007336 0.000655 -0.000264 -0.000349 4 H -0.004903 0.031733 0.003241 -0.002167 -0.000006 -0.000086 5 C -0.130171 -0.028856 0.057306 -0.080875 0.014562 -0.002960 6 C 0.345165 -0.827850 -0.072116 0.052831 -0.019332 0.003977 7 H 0.908969 -0.391925 -0.012177 0.033054 0.007421 -0.003132 8 C -0.391925 8.194860 0.221337 -0.208288 -0.007412 -0.033005 9 H -0.012177 0.221337 0.560780 -0.071280 0.000626 -0.006480 10 C 0.033054 -0.208288 -0.071280 6.204143 0.378295 0.390458 11 H 0.007421 -0.007412 0.000626 0.378295 0.359379 0.014033 12 H -0.003132 -0.033005 -0.006480 0.390458 0.014033 0.340830 13 H -0.009348 0.000340 -0.012558 0.394639 -0.018392 -0.005595 14 C 0.038610 -0.047455 -0.033804 -0.000021 0.001617 0.001093 15 H 0.015875 -0.006589 -0.010594 0.006186 0.000033 0.000523 16 H 0.000507 -0.017636 -0.004869 0.000266 0.000418 0.000057 17 H -0.002971 -0.005521 -0.000042 -0.000709 0.000126 -0.000012 18 O 0.066320 -0.019706 -0.001357 0.010542 -0.001150 0.000292 19 O -0.048236 0.002029 -0.001089 -0.004815 0.000287 -0.000191 20 H 0.003597 -0.000115 -0.000345 0.000188 -0.000183 0.000058 21 O -0.117268 0.001762 -0.008219 0.003279 -0.009643 0.008621 22 O 0.015754 -0.018597 0.001881 0.009790 0.000554 -0.001520 23 H -0.016410 0.020108 0.001789 -0.004745 -0.000426 -0.000590 13 14 15 16 17 18 1 H -0.000229 0.028627 -0.002812 0.003602 0.003611 -0.008229 2 C 0.001676 -0.121350 -0.034312 0.022154 -0.043486 -0.013449 3 H 0.000453 -0.017196 0.006762 0.001555 -0.004120 0.002583 4 H -0.000247 -0.043370 0.000987 -0.004241 -0.020693 -0.017465 5 C -0.004051 -0.633498 -0.142925 -0.035545 -0.077900 -0.497459 6 C -0.021760 -0.349036 0.026674 -0.118708 -0.016212 0.070745 7 H -0.009348 0.038610 0.015875 0.000507 -0.002971 0.066320 8 C 0.000340 -0.047455 -0.006589 -0.017636 -0.005521 -0.019706 9 H -0.012558 -0.033804 -0.010594 -0.004869 -0.000042 -0.001357 10 C 0.394639 -0.000021 0.006186 0.000266 -0.000709 0.010542 11 H -0.018392 0.001617 0.000033 0.000418 0.000126 -0.001150 12 H -0.005595 0.001093 0.000523 0.000057 -0.000012 0.000292 13 H 0.393423 -0.001221 -0.000466 -0.000005 0.000031 0.000043 14 C -0.001221 7.119822 0.393366 0.459298 0.496581 0.055576 15 H -0.000466 0.393366 0.477467 -0.015679 -0.031207 0.008492 16 H -0.000005 0.459298 -0.015679 0.399986 0.015391 0.004433 17 H 0.000031 0.496581 -0.031207 0.015391 0.424769 0.025367 18 O 0.000043 0.055576 0.008492 0.004433 0.025367 9.043767 19 O 0.000010 0.013644 0.002641 -0.003431 -0.000546 -0.165819 20 H 0.000053 -0.004232 0.000528 -0.000110 -0.001171 0.020865 21 O 0.006471 0.067358 0.005679 0.023280 0.002785 0.006976 22 O -0.000581 -0.004411 0.001529 0.001539 -0.001093 -0.014854 23 H 0.000002 -0.004131 -0.002286 0.004215 0.000794 0.004190 19 20 21 22 23 1 H 0.024434 0.002840 0.005084 -0.001661 -0.000666 2 C -0.026524 0.001432 0.010312 -0.007899 0.002421 3 H -0.004286 0.000419 0.000644 -0.000317 0.000207 4 H -0.001865 -0.001671 -0.002720 0.000925 0.000571 5 C -0.138573 -0.002192 0.069582 -0.011389 -0.045629 6 C 0.066204 0.009873 -0.217256 -0.048724 0.009550 7 H -0.048236 0.003597 -0.117268 0.015754 -0.016410 8 C 0.002029 -0.000115 0.001762 -0.018597 0.020108 9 H -0.001089 -0.000345 -0.008219 0.001881 0.001789 10 C -0.004815 0.000188 0.003279 0.009790 -0.004745 11 H 0.000287 -0.000183 -0.009643 0.000554 -0.000426 12 H -0.000191 0.000058 0.008621 -0.001520 -0.000590 13 H 0.000010 0.000053 0.006471 -0.000581 0.000002 14 C 0.013644 -0.004232 0.067358 -0.004411 -0.004131 15 H 0.002641 0.000528 0.005679 0.001529 -0.002286 16 H -0.003431 -0.000110 0.023280 0.001539 0.004215 17 H -0.000546 -0.001171 0.002785 -0.001093 0.000794 18 O -0.165819 0.020865 0.006976 -0.014854 0.004190 19 O 8.415532 0.174932 -0.003278 0.007824 0.018462 20 H 0.174932 0.646873 0.000377 -0.001142 -0.004501 21 O -0.003278 0.000377 8.838474 -0.187363 0.025642 22 O 0.007824 -0.001142 -0.187363 8.512957 0.191451 23 H 0.018462 -0.004501 0.025642 0.191451 0.560700 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002190 -0.000073 -0.000118 -0.001457 -0.001737 0.002825 2 C -0.000073 0.049788 0.016808 -0.020894 -0.020172 0.032989 3 H -0.000118 0.016808 0.013204 -0.012064 -0.006766 0.019775 4 H -0.001457 -0.020894 -0.012064 0.027270 -0.000198 -0.013452 5 C -0.001737 -0.020172 -0.006766 -0.000198 0.018690 -0.005409 6 C 0.002825 0.032989 0.019775 -0.013452 -0.005409 -0.016515 7 H 0.000052 0.003800 0.000074 -0.000492 -0.005888 0.017543 8 C 0.004100 -0.022518 -0.027814 0.016619 0.035730 -0.051009 9 H -0.000106 -0.002280 -0.000378 0.000814 0.005162 0.017614 10 C -0.000606 0.001003 0.000861 -0.000983 -0.002412 0.029013 11 H -0.000057 -0.000465 -0.000237 0.000056 0.000746 0.003589 12 H 0.000010 -0.000194 -0.000264 0.000026 0.000129 -0.001738 13 H -0.000036 0.000644 0.000610 -0.000141 -0.000672 0.003943 14 C -0.000808 -0.020120 -0.011179 0.009180 -0.016368 -0.035394 15 H 0.000390 0.000068 -0.001024 0.000271 0.004056 -0.000045 16 H -0.000139 -0.000517 -0.000332 0.000189 -0.001082 0.001624 17 H -0.000189 -0.001119 -0.000424 0.000452 -0.007667 -0.004033 18 O -0.000282 0.001924 0.000573 -0.001407 0.000791 0.010305 19 O 0.000556 -0.001012 -0.000464 0.000393 0.004318 -0.004684 20 H 0.000082 0.000484 0.000127 -0.000177 -0.000752 0.000499 21 O -0.000065 -0.004301 -0.001194 0.000354 0.007367 -0.047342 22 O 0.000028 0.001094 0.000296 -0.000053 -0.001305 0.014609 23 H 0.000064 0.000575 0.000198 -0.000149 0.000499 0.001810 7 8 9 10 11 12 1 H 0.000052 0.004100 -0.000106 -0.000606 -0.000057 0.000010 2 C 0.003800 -0.022518 -0.002280 0.001003 -0.000465 -0.000194 3 H 0.000074 -0.027814 -0.000378 0.000861 -0.000237 -0.000264 4 H -0.000492 0.016619 0.000814 -0.000983 0.000056 0.000026 5 C -0.005888 0.035730 0.005162 -0.002412 0.000746 0.000129 6 C 0.017543 -0.051009 0.017614 0.029013 0.003589 -0.001738 7 H 0.038612 -0.046832 0.000334 -0.000042 0.000655 0.000557 8 C -0.046832 1.345891 -0.057181 -0.084800 -0.009913 -0.008325 9 H 0.000334 -0.057181 -0.082120 0.013975 0.000794 0.000767 10 C -0.000042 -0.084800 0.013975 -0.059386 -0.000658 0.019319 11 H 0.000655 -0.009913 0.000794 -0.000658 -0.002064 0.001908 12 H 0.000557 -0.008325 0.000767 0.019319 0.001908 0.036455 13 H -0.000419 -0.002600 -0.000586 0.007733 0.003475 -0.004984 14 C 0.002210 -0.006108 -0.000716 -0.002056 -0.000063 0.000439 15 H 0.000266 -0.004479 -0.001639 0.000035 0.000007 0.000087 16 H 0.000489 0.001350 0.000109 -0.000348 -0.000003 0.000113 17 H 0.000192 0.002587 0.000779 -0.000201 0.000000 -0.000020 18 O -0.000569 -0.006086 -0.000773 0.000547 -0.000136 0.000012 19 O -0.001155 0.000675 0.000102 -0.000095 0.000029 0.000014 20 H 0.000153 -0.000224 -0.000009 0.000015 -0.000004 -0.000002 21 O -0.005313 -0.003504 -0.000900 0.005030 0.000801 0.000294 22 O -0.001275 -0.000851 -0.000052 -0.000404 -0.000118 -0.000222 23 H -0.000497 -0.000074 0.000008 0.000051 -0.000007 -0.000060 13 14 15 16 17 18 1 H -0.000036 -0.000808 0.000390 -0.000139 -0.000189 -0.000282 2 C 0.000644 -0.020120 0.000068 -0.000517 -0.001119 0.001924 3 H 0.000610 -0.011179 -0.001024 -0.000332 -0.000424 0.000573 4 H -0.000141 0.009180 0.000271 0.000189 0.000452 -0.001407 5 C -0.000672 -0.016368 0.004056 -0.001082 -0.007667 0.000791 6 C 0.003943 -0.035394 -0.000045 0.001624 -0.004033 0.010305 7 H -0.000419 0.002210 0.000266 0.000489 0.000192 -0.000569 8 C -0.002600 -0.006108 -0.004479 0.001350 0.002587 -0.006086 9 H -0.000586 -0.000716 -0.001639 0.000109 0.000779 -0.000773 10 C 0.007733 -0.002056 0.000035 -0.000348 -0.000201 0.000547 11 H 0.003475 -0.000063 0.000007 -0.000003 0.000000 -0.000136 12 H -0.004984 0.000439 0.000087 0.000113 -0.000020 0.000012 13 H 0.009634 -0.000396 -0.000013 -0.000064 -0.000013 0.000080 14 C -0.000396 0.062505 0.001139 -0.001692 0.007801 -0.004271 15 H -0.000013 0.001139 -0.005288 0.001168 0.003065 -0.000327 16 H -0.000064 -0.001692 0.001168 -0.002082 -0.000238 -0.000125 17 H -0.000013 0.007801 0.003065 -0.000238 -0.001508 0.000845 18 O 0.000080 -0.004271 -0.000327 -0.000125 0.000845 0.000554 19 O -0.000024 0.001157 -0.000070 0.000148 0.000137 -0.000468 20 H 0.000003 -0.000280 -0.000008 -0.000006 -0.000006 -0.000008 21 O -0.000377 0.008529 0.000486 -0.001254 0.000465 -0.000389 22 O 0.000069 -0.003179 -0.000058 0.000288 -0.000066 -0.000505 23 H 0.000036 -0.001376 -0.000066 0.000060 -0.000091 0.000051 19 20 21 22 23 1 H 0.000556 0.000082 -0.000065 0.000028 0.000064 2 C -0.001012 0.000484 -0.004301 0.001094 0.000575 3 H -0.000464 0.000127 -0.001194 0.000296 0.000198 4 H 0.000393 -0.000177 0.000354 -0.000053 -0.000149 5 C 0.004318 -0.000752 0.007367 -0.001305 0.000499 6 C -0.004684 0.000499 -0.047342 0.014609 0.001810 7 H -0.001155 0.000153 -0.005313 -0.001275 -0.000497 8 C 0.000675 -0.000224 -0.003504 -0.000851 -0.000074 9 H 0.000102 -0.000009 -0.000900 -0.000052 0.000008 10 C -0.000095 0.000015 0.005030 -0.000404 0.000051 11 H 0.000029 -0.000004 0.000801 -0.000118 -0.000007 12 H 0.000014 -0.000002 0.000294 -0.000222 -0.000060 13 H -0.000024 0.000003 -0.000377 0.000069 0.000036 14 C 0.001157 -0.000280 0.008529 -0.003179 -0.001376 15 H -0.000070 -0.000008 0.000486 -0.000058 -0.000066 16 H 0.000148 -0.000006 -0.001254 0.000288 0.000060 17 H 0.000137 -0.000006 0.000465 -0.000066 -0.000091 18 O -0.000468 -0.000008 -0.000389 -0.000505 0.000051 19 O -0.000448 0.000179 0.001172 -0.000521 -0.000303 20 H 0.000179 0.000083 -0.000062 0.000020 0.000036 21 O 0.001172 -0.000062 0.093617 -0.009602 -0.001415 22 O -0.000521 0.000020 -0.009602 0.023252 0.001440 23 H -0.000303 0.000036 -0.001415 0.001440 -0.000290 Mulliken charges and spin densities: 1 2 1 H 0.283905 0.000243 2 C -1.452438 0.015514 3 H 0.277489 -0.009732 4 H 0.224075 0.004157 5 C 2.061846 0.007062 6 C 0.942450 -0.023486 7 H 0.351596 0.002457 8 C -0.730772 1.074631 9 H 0.388371 -0.106280 10 C -1.092582 -0.074410 11 H 0.279634 -0.001661 12 H 0.295488 0.044324 13 H 0.277313 0.015904 14 C -1.415869 -0.011045 15 H 0.300127 -0.001978 16 H 0.263518 -0.002345 17 H 0.236226 0.000746 18 O -0.580704 0.000336 19 O -0.327347 -0.000362 20 H 0.153626 0.000143 21 O -0.530579 0.042397 22 O -0.444653 0.022886 23 H 0.239280 0.000500 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.666969 0.010182 5 C 2.061846 0.007062 6 C 1.294046 -0.021029 8 C -0.342401 0.968351 10 C -0.240147 -0.015844 14 C -0.615998 -0.014622 18 O -0.580704 0.000336 19 O -0.173721 -0.000219 21 O -0.530579 0.042397 22 O -0.205373 0.023386 Electronic spatial extent (au): = 1577.2577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3714 Y= -3.5946 Z= -0.8686 Tot= 3.9442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6085 YY= -65.8401 ZZ= -60.7022 XY= 2.1537 XZ= -1.1964 YZ= -1.2033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4418 YY= -5.7899 ZZ= -0.6519 XY= 2.1537 XZ= -1.1964 YZ= -1.2033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.8517 YYY= 2.6463 ZZZ= -3.4961 XYY= 10.7688 XXY= 2.4733 XXZ= -14.5643 XZZ= 10.5449 YZZ= 3.8626 YYZ= 2.0155 XYZ= 3.6350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -933.4825 YYYY= -650.6216 ZZZZ= -350.6876 XXXY= 6.5713 XXXZ= -56.8272 YYYX= 25.4175 YYYZ= -2.9708 ZZZX= -18.7157 ZZZY= -0.5979 XXYY= -270.0343 XXZZ= -215.1368 YYZZ= -167.3177 XXYZ= -2.5702 YYXZ= 0.5092 ZZXY= 0.8745 N-N= 6.107330924734D+02 E-N=-2.479652671386D+03 KE= 5.336785093352D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05804 0.02071 0.01936 2 C(13) 0.00451 5.06793 1.80837 1.69048 3 H(1) 0.00103 4.58361 1.63555 1.52893 4 H(1) 0.00108 4.82623 1.72212 1.60986 5 C(13) 0.00086 0.96300 0.34362 0.32122 6 C(13) -0.01539 -17.30473 -6.17476 -5.77224 7 H(1) 0.00843 37.68053 13.44535 12.56887 8 C(13) 0.04191 47.12030 16.81369 15.71764 9 H(1) -0.01263 -56.46047 -20.14650 -18.83319 10 C(13) -0.02601 -29.24041 -10.43371 -9.75355 11 H(1) 0.00694 31.02024 11.06879 10.34724 12 H(1) 0.02922 130.59413 46.59923 43.56151 13 H(1) 0.00704 31.46659 11.22806 10.49612 14 C(13) 0.00071 0.79685 0.28433 0.26580 15 H(1) 0.00012 0.51600 0.18412 0.17212 16 H(1) 0.00010 0.45334 0.16176 0.15122 17 H(1) 0.00029 1.31387 0.46882 0.43826 18 O(17) -0.00059 0.35689 0.12735 0.11905 19 O(17) 0.00103 -0.62220 -0.22202 -0.20754 20 H(1) 0.00003 0.13668 0.04877 0.04559 21 O(17) 0.10978 -66.54642 -23.74542 -22.19750 22 O(17) 0.00086 -0.51888 -0.18515 -0.17308 23 H(1) -0.00017 -0.75525 -0.26949 -0.25192 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004672 -0.003660 -0.001012 2 Atom 0.012611 -0.005349 -0.007262 3 Atom 0.005920 0.001700 -0.007620 4 Atom 0.003510 -0.001269 -0.002241 5 Atom 0.012600 -0.007447 -0.005153 6 Atom 0.012186 -0.001400 -0.010786 7 Atom 0.001022 0.002294 -0.003316 8 Atom -0.449007 0.001254 0.447752 9 Atom -0.067846 0.039966 0.027881 10 Atom 0.003931 -0.002291 -0.001641 11 Atom -0.001167 -0.001211 0.002377 12 Atom 0.008841 -0.002295 -0.006546 13 Atom 0.014084 -0.008675 -0.005409 14 Atom 0.004517 -0.003704 -0.000813 15 Atom 0.000819 -0.002701 0.001882 16 Atom 0.001691 -0.002691 0.001000 17 Atom 0.002101 -0.001622 -0.000479 18 Atom 0.003793 -0.001665 -0.002128 19 Atom 0.002931 -0.001238 -0.001692 20 Atom 0.001835 -0.000886 -0.000948 21 Atom -0.121527 -0.033669 0.155196 22 Atom -0.024214 0.092068 -0.067854 23 Atom 0.003827 0.001198 -0.005025 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001869 -0.005100 0.000704 2 Atom -0.000509 -0.003158 0.000148 3 Atom -0.008201 -0.001388 0.000714 4 Atom -0.002253 -0.000197 -0.000007 5 Atom 0.001798 0.003913 0.000893 6 Atom 0.007501 -0.003461 -0.005777 7 Atom 0.011431 -0.009062 -0.005712 8 Atom -0.235370 -0.317043 0.737315 9 Atom -0.007929 -0.016338 -0.036995 10 Atom -0.013142 0.001470 0.009420 11 Atom -0.006242 0.009787 -0.008217 12 Atom -0.011320 -0.000269 0.002061 13 Atom 0.004148 0.007120 0.000816 14 Atom -0.001698 0.004800 -0.000220 15 Atom -0.003680 0.006086 -0.003300 16 Atom 0.000674 0.004582 0.000829 17 Atom -0.000859 0.002260 -0.000386 18 Atom 0.001064 0.000145 0.000424 19 Atom 0.001691 -0.001392 -0.000513 20 Atom 0.000655 -0.000832 -0.000145 21 Atom -0.006807 0.015434 0.121133 22 Atom 0.053324 0.010750 0.011960 23 Atom 0.002579 0.001747 0.000137 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -2.313 -0.826 -0.772 0.4601 0.6890 0.5600 1 H(1) Bbb -0.0037 -1.956 -0.698 -0.652 -0.2481 0.7054 -0.6640 Bcc 0.0080 4.269 1.523 1.424 0.8525 -0.1666 -0.4954 Baa -0.0078 -1.040 -0.371 -0.347 0.1525 -0.0285 0.9879 2 C(13) Bbb -0.0054 -0.719 -0.257 -0.240 0.0325 0.9992 0.0239 Bcc 0.0131 1.760 0.628 0.587 0.9878 -0.0284 -0.1533 Baa -0.0078 -4.142 -1.478 -1.382 0.1161 0.0258 0.9929 3 H(1) Bbb -0.0046 -2.471 -0.882 -0.824 0.6036 0.7921 -0.0912 Bcc 0.0124 6.614 2.360 2.206 0.7888 -0.6099 -0.0764 Baa -0.0023 -1.224 -0.437 -0.408 0.2138 0.4760 0.8531 4 H(1) Bbb -0.0021 -1.129 -0.403 -0.376 0.3015 0.7985 -0.5211 Bcc 0.0044 2.353 0.840 0.785 0.9292 -0.3686 -0.0272 Baa -0.0078 -1.042 -0.372 -0.348 -0.0305 0.9589 -0.2820 5 C(13) Bbb -0.0058 -0.783 -0.279 -0.261 -0.2250 0.2683 0.9367 Bcc 0.0136 1.826 0.651 0.609 0.9739 0.0920 0.2076 Baa -0.0135 -1.816 -0.648 -0.606 -0.0047 0.4321 0.9018 6 C(13) Bbb -0.0031 -0.417 -0.149 -0.139 -0.4751 0.7926 -0.3822 Bcc 0.0166 2.234 0.797 0.745 0.8799 0.4303 -0.2016 Baa -0.0116 -6.186 -2.207 -2.063 0.7429 -0.3867 0.5465 7 H(1) Bbb -0.0066 -3.512 -1.253 -1.171 -0.1712 0.6795 0.7134 Bcc 0.0182 9.698 3.460 3.235 0.6472 0.6235 -0.4386 Baa -0.5499 -73.796 -26.332 -24.616 0.9686 0.1642 0.1864 8 C(13) Bbb -0.5459 -73.250 -26.137 -24.434 -0.0202 0.7998 -0.5999 Bcc 1.0958 147.046 52.470 49.049 -0.2476 0.5774 0.7780 Baa -0.0725 -38.670 -13.798 -12.899 0.9685 0.1368 0.2081 9 H(1) Bbb 0.0009 0.489 0.174 0.163 -0.2467 0.6396 0.7280 Bcc 0.0716 38.181 13.624 12.736 0.0335 0.7564 -0.6532 Baa -0.0173 -2.320 -0.828 -0.774 0.4847 0.7286 -0.4840 10 C(13) Bbb 0.0015 0.201 0.072 0.067 0.5349 0.1910 0.8231 Bcc 0.0158 2.119 0.756 0.707 0.6921 -0.6578 -0.2971 Baa -0.0094 -5.026 -1.793 -1.676 0.7010 -0.1622 -0.6945 11 H(1) Bbb -0.0071 -3.799 -1.356 -1.267 0.4575 0.8493 0.2634 Bcc 0.0165 8.825 3.149 2.944 0.5472 -0.5023 0.6695 Baa -0.0101 -5.381 -1.920 -1.795 0.4614 0.7815 -0.4199 12 H(1) Bbb -0.0059 -3.137 -1.119 -1.046 0.2688 0.3280 0.9057 Bcc 0.0160 8.519 3.040 2.842 0.8455 -0.5308 -0.0587 Baa -0.0095 -5.070 -1.809 -1.691 -0.2313 0.9493 0.2130 13 H(1) Bbb -0.0076 -4.049 -1.445 -1.351 -0.2534 -0.2702 0.9289 Bcc 0.0171 9.119 3.254 3.042 0.9393 0.1608 0.3031 Baa -0.0045 -0.599 -0.214 -0.200 0.4076 0.7707 -0.4898 14 C(13) Bbb -0.0031 -0.416 -0.149 -0.139 -0.3136 0.6219 0.7176 Bcc 0.0076 1.015 0.362 0.339 0.8576 -0.1389 0.4951 Baa -0.0052 -2.761 -0.985 -0.921 0.7074 0.6334 -0.3138 15 H(1) Bbb -0.0043 -2.282 -0.814 -0.761 -0.3094 0.6766 0.6682 Bcc 0.0095 5.044 1.800 1.682 0.6355 -0.3756 0.6746 Baa -0.0033 -1.758 -0.627 -0.587 -0.6244 -0.2955 0.7231 16 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 -0.2867 0.9478 0.1398 Bcc 0.0061 3.238 1.155 1.080 0.7266 0.1200 0.6765 Baa -0.0019 -1.007 -0.359 -0.336 0.4614 0.6966 -0.5494 17 H(1) Bbb -0.0017 -0.904 -0.323 -0.302 -0.2449 0.6952 0.6758 Bcc 0.0036 1.911 0.682 0.637 0.8527 -0.1772 0.4913 Baa -0.0024 0.175 0.062 0.058 0.0795 -0.5749 0.8143 18 O(17) Bbb -0.0016 0.115 0.041 0.038 -0.1731 0.7966 0.5793 Bcc 0.0040 -0.289 -0.103 -0.097 0.9817 0.1870 0.0362 Baa -0.0021 0.151 0.054 0.050 0.2167 0.1513 0.9644 19 O(17) Bbb -0.0018 0.133 0.047 0.044 -0.3510 0.9339 -0.0677 Bcc 0.0039 -0.284 -0.101 -0.095 0.9110 0.3238 -0.2555 Baa -0.0012 -0.632 -0.226 -0.211 0.3017 -0.2100 0.9300 20 H(1) Bbb -0.0010 -0.546 -0.195 -0.182 -0.1426 0.9545 0.2618 Bcc 0.0022 1.179 0.421 0.393 0.9427 0.2116 -0.2580 Baa -0.1268 9.173 3.273 3.060 0.9344 0.3058 -0.1825 21 O(17) Bbb -0.0879 6.363 2.271 2.123 -0.3547 0.8457 -0.3988 Bcc 0.2147 -15.536 -5.544 -5.182 0.0324 0.4374 0.8987 Baa -0.0704 5.091 1.817 1.698 -0.2318 0.0045 0.9728 22 O(17) Bbb -0.0437 3.162 1.128 1.055 0.9020 -0.3734 0.2166 Bcc 0.1141 -8.254 -2.945 -2.753 0.3642 0.9277 0.0825 Baa -0.0054 -2.869 -1.024 -0.957 -0.2020 0.0588 0.9776 23 H(1) Bbb -0.0003 -0.139 -0.050 -0.046 -0.4805 0.8639 -0.1513 Bcc 0.0056 3.008 1.073 1.003 0.8534 0.5003 0.1462 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053302 -0.000305728 0.003739871 2 6 -0.000312264 0.000780596 0.000622851 3 1 0.001926446 0.003079497 -0.000052964 4 1 -0.003554246 0.001966186 -0.000294666 5 6 0.003919350 0.003025031 0.000014392 6 6 -0.000818338 0.005037482 0.004664257 7 1 0.000078044 -0.001648535 0.002300387 8 6 0.000014707 0.001461969 0.000407030 9 1 0.000507604 0.002440522 -0.002523320 10 6 0.000588150 0.000061043 -0.000042701 11 1 0.000062254 -0.001965841 0.003484596 12 1 0.002667563 -0.002667620 -0.002080305 13 1 0.002896217 0.003018202 0.000880831 14 6 -0.000837673 -0.000005802 -0.001338082 15 1 0.002381603 0.002556061 -0.001259694 16 1 0.000446446 -0.002435784 -0.002693888 17 1 -0.003314344 0.001518193 -0.001452615 18 8 -0.003860949 -0.001204361 -0.015412641 19 8 0.007664806 -0.009409381 0.014269476 20 1 -0.011062763 0.003763990 0.002280699 21 8 0.008944545 0.005978591 -0.011180404 22 8 0.002640444 -0.016817279 0.007924522 23 1 -0.011030902 0.001772970 -0.002257633 ------------------------------------------------------------------- Cartesian Forces: Max 0.016817279 RMS 0.004975694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018107154 RMS 0.003854962 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00333 0.00366 0.00475 0.00539 Eigenvalues --- 0.00863 0.00869 0.00876 0.00928 0.00965 Eigenvalues --- 0.03862 0.04520 0.05254 0.05509 0.05552 Eigenvalues --- 0.05674 0.05678 0.05870 0.07046 0.07131 Eigenvalues --- 0.07279 0.08502 0.15548 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16961 0.18233 0.19663 0.22072 0.25000 Eigenvalues --- 0.25000 0.27532 0.29173 0.29399 0.33207 Eigenvalues --- 0.33267 0.33331 0.33961 0.33991 0.34051 Eigenvalues --- 0.34056 0.34264 0.34291 0.34304 0.34361 Eigenvalues --- 0.34471 0.35111 0.36632 0.36715 0.37249 Eigenvalues --- 0.37323 0.51605 0.52513 RFO step: Lambda=-4.51469565D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04406609 RMS(Int)= 0.00132617 Iteration 2 RMS(Cart)= 0.00133334 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00369 0.00000 -0.01059 -0.01059 2.05666 R2 2.06843 -0.00353 0.00000 -0.01016 -0.01016 2.05827 R3 2.07244 -0.00402 0.00000 -0.01166 -0.01166 2.06078 R4 2.89177 -0.00705 0.00000 -0.02361 -0.02361 2.86816 R5 2.93172 -0.00751 0.00000 -0.02684 -0.02684 2.90489 R6 2.89643 -0.00699 0.00000 -0.02360 -0.02360 2.87283 R7 2.76404 -0.01003 0.00000 -0.02704 -0.02704 2.73700 R8 2.07344 -0.00274 0.00000 -0.00796 -0.00796 2.06549 R9 2.81989 -0.00685 0.00000 -0.02034 -0.02034 2.79956 R10 2.75472 -0.01049 0.00000 -0.02784 -0.02784 2.72688 R11 2.05496 -0.00350 0.00000 -0.00985 -0.00985 2.04511 R12 2.81885 -0.00674 0.00000 -0.02000 -0.02000 2.79885 R13 2.07396 -0.00395 0.00000 -0.01148 -0.01148 2.06248 R14 2.08475 -0.00423 0.00000 -0.01253 -0.01253 2.07222 R15 2.07236 -0.00425 0.00000 -0.01233 -0.01233 2.06004 R16 2.06820 -0.00368 0.00000 -0.01058 -0.01058 2.05762 R17 2.06542 -0.00359 0.00000 -0.01027 -0.01027 2.05515 R18 2.06888 -0.00387 0.00000 -0.01114 -0.01114 2.05774 R19 2.76279 -0.01776 0.00000 -0.04780 -0.04780 2.71499 R20 1.84111 -0.01189 0.00000 -0.02244 -0.02244 1.81867 R21 2.75362 -0.01811 0.00000 -0.04793 -0.04793 2.70568 R22 1.84980 -0.01138 0.00000 -0.02185 -0.02185 1.82794 A1 1.88553 0.00079 0.00000 0.00416 0.00414 1.88968 A2 1.89940 0.00069 0.00000 0.00447 0.00447 1.90386 A3 1.94603 -0.00068 0.00000 -0.00433 -0.00434 1.94169 A4 1.88597 0.00080 0.00000 0.00520 0.00519 1.89116 A5 1.92561 -0.00095 0.00000 -0.00593 -0.00594 1.91967 A6 1.91988 -0.00055 0.00000 -0.00303 -0.00303 1.91685 A7 1.95067 -0.00063 0.00000 -0.00803 -0.00805 1.94262 A8 1.95120 0.00053 0.00000 0.00044 0.00039 1.95159 A9 1.92823 -0.00023 0.00000 0.00028 0.00029 1.92852 A10 1.96644 -0.00045 0.00000 -0.00474 -0.00478 1.96166 A11 1.89238 0.00062 0.00000 0.00665 0.00666 1.89904 A12 1.76559 0.00026 0.00000 0.00731 0.00731 1.77290 A13 1.89896 0.00033 0.00000 0.00066 0.00062 1.89958 A14 2.00504 -0.00215 0.00000 -0.01378 -0.01379 1.99125 A15 1.92603 0.00078 0.00000 0.00348 0.00346 1.92949 A16 1.92216 0.00059 0.00000 0.00105 0.00101 1.92316 A17 1.85454 0.00007 0.00000 0.00908 0.00907 1.86361 A18 1.85109 0.00054 0.00000 0.00133 0.00132 1.85241 A19 2.08209 0.00042 0.00000 0.00178 0.00178 2.08387 A20 2.10622 -0.00153 0.00000 -0.00644 -0.00645 2.09977 A21 2.06698 0.00111 0.00000 0.00609 0.00609 2.07307 A22 1.94866 -0.00064 0.00000 -0.00403 -0.00404 1.94462 A23 1.94173 -0.00094 0.00000 -0.00605 -0.00606 1.93567 A24 1.94665 -0.00021 0.00000 -0.00081 -0.00081 1.94584 A25 1.85792 0.00068 0.00000 0.00330 0.00328 1.86120 A26 1.89578 0.00058 0.00000 0.00410 0.00410 1.89988 A27 1.86900 0.00065 0.00000 0.00418 0.00418 1.87318 A28 1.92300 -0.00046 0.00000 -0.00282 -0.00283 1.92017 A29 1.93587 -0.00076 0.00000 -0.00462 -0.00463 1.93124 A30 1.92100 -0.00068 0.00000 -0.00413 -0.00414 1.91686 A31 1.89060 0.00063 0.00000 0.00375 0.00374 1.89434 A32 1.88728 0.00059 0.00000 0.00360 0.00360 1.89088 A33 1.90512 0.00076 0.00000 0.00462 0.00461 1.90973 A34 1.91986 -0.00334 0.00000 -0.01312 -0.01312 1.90674 A35 1.74624 -0.00079 0.00000 -0.00481 -0.00481 1.74143 A36 1.91373 -0.00286 0.00000 -0.01123 -0.01123 1.90250 A37 1.76539 -0.00120 0.00000 -0.00730 -0.00730 1.75809 D1 0.90799 0.00026 0.00000 0.00555 0.00556 0.91355 D2 3.13056 -0.00042 0.00000 -0.00696 -0.00696 3.12360 D3 -1.20080 0.00005 0.00000 0.00233 0.00233 -1.19847 D4 -1.18728 0.00035 0.00000 0.00712 0.00712 -1.18015 D5 1.03530 -0.00033 0.00000 -0.00539 -0.00539 1.02990 D6 2.98713 0.00015 0.00000 0.00390 0.00389 2.99102 D7 3.01687 0.00030 0.00000 0.00629 0.00629 3.02316 D8 -1.04375 -0.00038 0.00000 -0.00622 -0.00622 -1.04997 D9 0.90808 0.00010 0.00000 0.00307 0.00306 0.91114 D10 -1.11042 0.00029 0.00000 -0.01962 -0.01960 -1.13002 D11 1.05317 -0.00023 0.00000 -0.02768 -0.02765 1.02552 D12 -3.13875 -0.00043 0.00000 -0.03291 -0.03289 3.11155 D13 2.95843 0.00045 0.00000 -0.00977 -0.00979 2.94864 D14 -1.16117 -0.00007 0.00000 -0.01782 -0.01784 -1.17900 D15 0.93010 -0.00027 0.00000 -0.02305 -0.02307 0.90703 D16 1.01910 0.00001 0.00000 -0.01991 -0.01992 0.99917 D17 -3.10050 -0.00050 0.00000 -0.02797 -0.02797 -3.12847 D18 -1.00923 -0.00070 0.00000 -0.03320 -0.03321 -1.04244 D19 -1.06973 0.00028 0.00000 0.00465 0.00466 -1.06507 D20 3.12016 0.00028 0.00000 0.00479 0.00480 3.12496 D21 1.01000 0.00028 0.00000 0.00476 0.00477 1.01477 D22 1.14432 -0.00050 0.00000 -0.00972 -0.00972 1.13460 D23 -0.94897 -0.00050 0.00000 -0.00958 -0.00958 -0.95855 D24 -3.05913 -0.00050 0.00000 -0.00961 -0.00961 -3.06874 D25 -3.12187 0.00018 0.00000 0.00009 0.00008 -3.12179 D26 1.06802 0.00018 0.00000 0.00023 0.00022 1.06824 D27 -1.04214 0.00018 0.00000 0.00020 0.00019 -1.04195 D28 0.97907 -0.00028 0.00000 0.00465 0.00466 0.98372 D29 -1.16411 0.00024 0.00000 0.01008 0.01010 -1.15401 D30 3.04787 0.00036 0.00000 0.00917 0.00915 3.05702 D31 0.49707 0.00009 0.00000 -0.00853 -0.00853 0.48854 D32 -2.89998 0.00022 0.00000 -0.00120 -0.00120 -2.90118 D33 2.64832 -0.00060 0.00000 -0.01705 -0.01704 2.63128 D34 -0.74873 -0.00047 0.00000 -0.00972 -0.00972 -0.75845 D35 -1.63524 0.00005 0.00000 -0.00521 -0.00521 -1.64045 D36 1.25090 0.00019 0.00000 0.00212 0.00211 1.25301 D37 1.51207 0.00094 0.00000 0.01106 0.01109 1.52315 D38 -0.54379 0.00009 0.00000 0.00325 0.00324 -0.54055 D39 -2.58923 -0.00087 0.00000 -0.00288 -0.00289 -2.59212 D40 0.64633 -0.00009 0.00000 -0.00213 -0.00213 0.64420 D41 -1.42662 0.00010 0.00000 0.00040 0.00039 -1.42623 D42 2.77095 0.00005 0.00000 -0.00028 -0.00029 2.77066 D43 -2.74856 -0.00006 0.00000 0.00454 0.00455 -2.74401 D44 1.46168 0.00014 0.00000 0.00707 0.00707 1.46875 D45 -0.62393 0.00008 0.00000 0.00639 0.00639 -0.61754 D46 -2.00314 0.00097 0.00000 0.10481 0.10481 -1.89832 D47 -1.28488 0.00060 0.00000 0.06065 0.06065 -1.22423 Item Value Threshold Converged? Maximum Force 0.018107 0.000450 NO RMS Force 0.003855 0.000300 NO Maximum Displacement 0.200336 0.001800 NO RMS Displacement 0.044021 0.001200 NO Predicted change in Energy=-2.333873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.890875 -1.533527 -1.747962 2 6 0 0.958871 -1.822658 -0.700941 3 1 0 0.218946 -2.599390 -0.512442 4 1 0 1.948929 -2.237713 -0.509248 5 6 0 0.711526 -0.637392 0.214247 6 6 0 -0.602426 0.077322 -0.140292 7 1 0 -0.511599 0.506822 -1.141264 8 6 0 -1.801913 -0.788641 -0.062408 9 1 0 -1.807372 -1.628484 0.620122 10 6 0 -3.083492 -0.345730 -0.658234 11 1 0 -2.922280 0.203161 -1.587709 12 1 0 -3.615960 0.332869 0.018851 13 1 0 -3.744018 -1.189742 -0.857538 14 6 0 0.778641 -1.032235 1.680778 15 1 0 0.013610 -1.774703 1.902262 16 1 0 0.615569 -0.166790 2.318863 17 1 0 1.752196 -1.466906 1.902077 18 8 0 1.800402 0.312869 0.118878 19 8 0 1.959389 0.715074 -1.251192 20 1 0 2.786227 0.268040 -1.457852 21 8 0 -0.841538 1.175931 0.764222 22 8 0 -0.189505 2.346240 0.259008 23 1 0 0.738098 2.109806 0.398042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088335 0.000000 3 H 1.764671 1.089189 0.000000 4 H 1.774759 1.090519 1.767389 0.000000 5 C 2.164599 1.517763 2.149453 2.148404 0.000000 6 C 2.722019 2.522281 2.824523 3.464813 1.537200 7 H 2.549125 2.789739 3.252332 3.739802 2.154686 8 C 3.262983 3.016429 2.750493 4.045775 2.533138 9 H 3.591292 3.071647 2.516212 3.969438 2.737123 10 C 4.288818 4.303932 4.000791 5.378388 3.904926 11 H 4.193081 4.466949 4.344858 5.554244 4.142236 12 H 5.188124 5.108178 4.856636 6.152624 4.439225 13 H 4.732154 4.747870 4.220341 5.799069 4.615808 14 C 3.467008 2.515917 2.753079 2.760247 1.520236 15 H 3.761901 2.769925 2.559896 3.126535 2.151733 16 H 4.299167 3.461066 3.753817 3.750305 2.158723 17 H 3.750879 2.744381 3.076244 2.539160 2.149386 18 O 2.778760 2.437367 3.373547 2.630983 1.448359 19 O 2.538643 2.782786 3.815831 3.044592 2.352412 20 H 2.631001 2.878049 3.963191 2.807083 2.814269 21 O 4.080869 3.792059 4.124020 4.589270 2.450024 22 O 4.499750 4.429446 5.022074 5.116224 3.117038 23 H 4.231140 4.089105 4.824419 4.603282 2.753467 6 7 8 9 10 6 C 0.000000 7 H 1.093008 0.000000 8 C 1.481462 2.122986 0.000000 9 H 2.222589 3.056312 1.082226 0.000000 10 C 2.569615 2.752235 1.481088 2.215430 0.000000 11 H 2.737257 2.470407 2.136689 3.077737 1.091419 12 H 3.028534 3.318613 2.134281 2.734854 1.096569 13 H 3.462584 3.661606 2.136559 2.475191 1.090125 14 C 2.540622 3.463718 3.123667 2.857966 4.567092 15 H 2.825159 3.839825 2.851030 2.231869 4.264990 16 H 2.755095 3.700911 3.449836 3.300442 4.751650 17 H 3.478528 4.275780 4.117152 3.786825 5.585347 18 O 2.428216 2.640251 3.771321 4.127485 4.988995 19 O 2.864214 2.482183 4.221583 4.814829 5.187249 20 H 3.640784 3.321581 4.910690 5.386644 5.955645 21 O 1.443005 2.046325 2.337773 2.969571 3.060260 22 O 2.340499 2.334088 3.539866 4.306546 4.057486 23 H 2.493551 2.549659 3.881323 4.528085 4.663682 11 12 13 14 15 11 H 0.000000 12 H 1.754723 0.000000 13 H 1.774424 1.761476 0.000000 14 C 5.089797 4.892651 5.188670 0.000000 15 H 4.971046 4.600313 4.698770 1.088846 0.000000 16 H 5.283422 4.842061 5.490168 1.087539 1.766718 17 H 6.067822 5.966811 6.156351 1.088909 1.765622 18 O 5.022768 5.417323 5.826818 2.300615 3.275826 19 O 4.919959 5.730935 6.025955 3.611607 4.464226 20 H 5.710353 6.570606 6.717857 3.946151 4.811503 21 O 3.287454 2.993953 4.080552 2.888088 3.276073 22 O 3.933346 3.981449 5.136575 3.791152 4.441138 23 H 4.580052 4.717957 5.705511 3.394035 4.228116 16 17 18 19 20 16 H 0.000000 17 H 1.776496 0.000000 18 O 2.544374 2.519866 0.000000 19 O 3.915206 3.840192 1.436711 0.000000 20 H 4.377718 3.920252 1.860091 0.962397 0.000000 21 O 2.518525 3.873856 2.853277 3.481304 4.350007 22 O 3.347606 4.583663 2.848502 3.091789 4.015160 23 H 2.981184 4.010409 2.106039 2.481290 3.321336 21 22 23 21 O 0.000000 22 O 1.431786 0.000000 23 H 1.871219 0.967306 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.896937 -1.569530 -1.717963 2 6 0 0.968362 -1.832923 -0.664400 3 1 0 0.233139 -2.608993 -0.455841 4 1 0 1.961066 -2.237703 -0.464591 5 6 0 0.715938 -0.627311 0.222385 6 6 0 -0.602619 0.071299 -0.146849 7 1 0 -0.515934 0.477015 -1.158059 8 6 0 -1.797085 -0.799208 -0.045865 9 1 0 -1.796646 -1.622351 0.656737 10 6 0 -3.082157 -0.377960 -0.649818 11 1 0 -2.925637 0.149228 -1.592563 12 1 0 -3.617263 0.313803 0.011688 13 1 0 -3.738273 -1.230206 -0.827473 14 6 0 0.787801 -0.986264 1.697887 15 1 0 0.027338 -1.727424 1.938642 16 1 0 0.620968 -0.106593 2.315210 17 1 0 1.764164 -1.410031 1.927798 18 8 0 1.799291 0.326429 0.102093 19 8 0 1.953652 0.696329 -1.277575 20 1 0 2.782632 0.249056 -1.474927 21 8 0 -0.846340 1.190069 0.731341 22 8 0 -0.201768 2.351461 0.196828 23 1 0 0.727389 2.123627 0.339799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5816153 1.0803958 0.8748340 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 617.3610828079 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 = 617.3454882432 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.35D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.009978 -0.000792 -0.003934 Ang= 1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.155922319 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000267188 -0.000401740 -0.000114906 2 6 -0.000039205 -0.001129839 -0.000313892 3 1 0.000490080 0.000009614 -0.000337888 4 1 0.000109753 -0.000303089 -0.000063342 5 6 0.002130993 0.001056361 0.001833612 6 6 -0.002296034 0.001421255 0.003713085 7 1 -0.000206763 -0.000105790 -0.000180731 8 6 -0.000977786 -0.001278005 -0.000491582 9 1 -0.000049226 -0.000112684 -0.000313166 10 6 -0.000230611 -0.000333008 -0.000040159 11 1 -0.000051177 0.000012021 0.000011403 12 1 -0.000138565 0.000131458 -0.000067721 13 1 -0.000234985 0.000227801 -0.000002499 14 6 -0.000680370 -0.000758657 0.000387598 15 1 0.000300284 0.000154666 0.000423531 16 1 0.000079799 -0.000186580 0.000113724 17 1 -0.000008438 -0.000072615 0.000169993 18 8 -0.002759653 0.001103489 -0.005893654 19 8 0.003182730 -0.001661332 0.005649118 20 1 -0.000334867 0.001300339 -0.002237888 21 8 0.001696205 0.002168480 -0.004912463 22 8 -0.000049641 -0.003981896 0.002684015 23 1 0.000334666 0.002739753 -0.000016188 ------------------------------------------------------------------- Cartesian Forces: Max 0.005893654 RMS 0.001679696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006263193 RMS 0.001203517 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.14D-03 DEPred=-2.33D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5281D-01 Trust test= 9.16D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00333 0.00366 0.00482 0.00580 Eigenvalues --- 0.00863 0.00868 0.00876 0.00931 0.00961 Eigenvalues --- 0.03933 0.04601 0.05327 0.05555 0.05597 Eigenvalues --- 0.05711 0.05724 0.05854 0.06956 0.07156 Eigenvalues --- 0.07332 0.08399 0.15471 0.15583 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16313 Eigenvalues --- 0.16929 0.18088 0.19692 0.22020 0.23793 Eigenvalues --- 0.25000 0.27871 0.29263 0.30033 0.32859 Eigenvalues --- 0.33297 0.33435 0.33974 0.34001 0.34049 Eigenvalues --- 0.34116 0.34261 0.34297 0.34341 0.34435 Eigenvalues --- 0.34668 0.35149 0.35801 0.36989 0.37270 Eigenvalues --- 0.39060 0.51540 0.52419 RFO step: Lambda=-1.20730823D-03 EMin= 2.30762176D-03 Quartic linear search produced a step of -0.06374. Iteration 1 RMS(Cart)= 0.05052374 RMS(Int)= 0.00773858 Iteration 2 RMS(Cart)= 0.01207843 RMS(Int)= 0.00042313 Iteration 3 RMS(Cart)= 0.00044779 RMS(Int)= 0.00000808 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 0.00002 0.00068 -0.00367 -0.00300 2.05366 R2 2.05827 -0.00040 0.00065 -0.00465 -0.00401 2.05426 R3 2.06078 0.00020 0.00074 -0.00354 -0.00279 2.05799 R4 2.86816 0.00197 0.00151 -0.00203 -0.00053 2.86763 R5 2.90489 0.00221 0.00171 -0.00194 -0.00023 2.90465 R6 2.87283 0.00127 0.00150 -0.00424 -0.00274 2.87009 R7 2.73700 0.00071 0.00172 -0.00768 -0.00596 2.73105 R8 2.06549 0.00011 0.00051 -0.00250 -0.00200 2.06349 R9 2.79956 0.00211 0.00130 -0.00122 0.00007 2.79963 R10 2.72688 -0.00103 0.00177 -0.01238 -0.01060 2.71628 R11 2.04511 -0.00011 0.00063 -0.00375 -0.00313 2.04199 R12 2.79885 0.00062 0.00127 -0.00530 -0.00402 2.79483 R13 2.06248 -0.00001 0.00073 -0.00407 -0.00334 2.05915 R14 2.07222 0.00011 0.00080 -0.00411 -0.00331 2.06891 R15 2.06004 -0.00003 0.00079 -0.00443 -0.00364 2.05640 R16 2.05762 -0.00023 0.00067 -0.00435 -0.00368 2.05394 R17 2.05515 -0.00009 0.00065 -0.00386 -0.00321 2.05194 R18 2.05774 0.00006 0.00071 -0.00376 -0.00305 2.05469 R19 2.71499 -0.00304 0.00305 -0.02454 -0.02149 2.69350 R20 1.81867 -0.00041 0.00143 -0.00861 -0.00718 1.81148 R21 2.70568 -0.00182 0.00306 -0.02142 -0.01836 2.68732 R22 1.82794 -0.00035 0.00139 -0.00831 -0.00692 1.82102 A1 1.88968 -0.00049 -0.00026 -0.00191 -0.00218 1.88750 A2 1.90386 -0.00019 -0.00028 0.00147 0.00119 1.90505 A3 1.94169 0.00039 0.00028 0.00096 0.00124 1.94293 A4 1.89116 -0.00038 -0.00033 -0.00092 -0.00125 1.88991 A5 1.91967 0.00045 0.00038 -0.00001 0.00037 1.92004 A6 1.91685 0.00020 0.00019 0.00034 0.00053 1.91738 A7 1.94262 0.00037 0.00051 -0.00136 -0.00086 1.94177 A8 1.95159 -0.00053 -0.00003 -0.00324 -0.00327 1.94833 A9 1.92852 0.00013 -0.00002 0.00172 0.00171 1.93023 A10 1.96166 0.00007 0.00030 -0.00191 -0.00161 1.96005 A11 1.89904 -0.00037 -0.00042 0.00054 0.00012 1.89916 A12 1.77290 0.00032 -0.00047 0.00496 0.00450 1.77740 A13 1.89958 -0.00030 -0.00004 -0.00578 -0.00582 1.89376 A14 1.99125 0.00052 0.00088 0.00043 0.00126 1.99251 A15 1.92949 0.00003 -0.00022 0.00544 0.00519 1.93468 A16 1.92316 -0.00046 -0.00006 -0.00632 -0.00639 1.91677 A17 1.86361 -0.00022 -0.00058 -0.00142 -0.00197 1.86164 A18 1.85241 0.00040 -0.00008 0.00784 0.00773 1.86014 A19 2.08387 0.00015 -0.00011 0.00164 0.00153 2.08540 A20 2.09977 -0.00001 0.00041 -0.00224 -0.00183 2.09795 A21 2.07307 -0.00013 -0.00039 0.00150 0.00111 2.07417 A22 1.94462 -0.00005 0.00026 -0.00179 -0.00153 1.94309 A23 1.93567 0.00012 0.00039 -0.00159 -0.00121 1.93446 A24 1.94584 0.00042 0.00005 0.00242 0.00248 1.94832 A25 1.86120 -0.00014 -0.00021 -0.00018 -0.00039 1.86081 A26 1.89988 -0.00014 -0.00026 0.00093 0.00067 1.90055 A27 1.87318 -0.00025 -0.00027 0.00020 -0.00007 1.87311 A28 1.92017 0.00065 0.00018 0.00313 0.00332 1.92349 A29 1.93124 0.00014 0.00030 -0.00092 -0.00063 1.93062 A30 1.91686 0.00008 0.00026 -0.00120 -0.00094 1.91592 A31 1.89434 -0.00036 -0.00024 -0.00033 -0.00057 1.89378 A32 1.89088 -0.00034 -0.00023 -0.00052 -0.00075 1.89012 A33 1.90973 -0.00019 -0.00029 -0.00015 -0.00044 1.90929 A34 1.90674 0.00626 0.00084 0.01878 0.01962 1.92635 A35 1.74143 0.00467 0.00031 0.02550 0.02580 1.76724 A36 1.90250 0.00554 0.00072 0.01676 0.01748 1.91998 A37 1.75809 0.00458 0.00047 0.02411 0.02458 1.78267 D1 0.91355 -0.00017 -0.00035 -0.01115 -0.01151 0.90204 D2 3.12360 -0.00020 0.00044 -0.01731 -0.01686 3.10674 D3 -1.19847 -0.00004 -0.00015 -0.01209 -0.01224 -1.21071 D4 -1.18015 -0.00010 -0.00045 -0.00937 -0.00983 -1.18998 D5 1.02990 -0.00013 0.00034 -0.01552 -0.01518 1.01472 D6 2.99102 0.00003 -0.00025 -0.01031 -0.01056 2.98045 D7 3.02316 -0.00002 -0.00040 -0.00844 -0.00885 3.01431 D8 -1.04997 -0.00005 0.00040 -0.01460 -0.01420 -1.06417 D9 0.91114 0.00011 -0.00020 -0.00939 -0.00958 0.90156 D10 -1.13002 -0.00021 0.00125 -0.02289 -0.02165 -1.15167 D11 1.02552 -0.00067 0.00176 -0.03523 -0.03347 0.99205 D12 3.11155 0.00022 0.00210 -0.02086 -0.01876 3.09279 D13 2.94864 0.00015 0.00062 -0.01597 -0.01535 2.93329 D14 -1.17900 -0.00032 0.00114 -0.02831 -0.02718 -1.20618 D15 0.90703 0.00058 0.00147 -0.01394 -0.01246 0.89456 D16 0.99917 -0.00006 0.00127 -0.02125 -0.01998 0.97919 D17 -3.12847 -0.00052 0.00178 -0.03359 -0.03181 3.12291 D18 -1.04244 0.00038 0.00212 -0.01922 -0.01709 -1.05954 D19 -1.06507 -0.00002 -0.00030 -0.00145 -0.00175 -1.06682 D20 3.12496 -0.00009 -0.00031 -0.00247 -0.00278 3.12217 D21 1.01477 0.00001 -0.00030 -0.00091 -0.00121 1.01355 D22 1.13460 0.00011 0.00062 -0.00739 -0.00677 1.12784 D23 -0.95855 0.00004 0.00061 -0.00841 -0.00780 -0.96635 D24 -3.06874 0.00014 0.00061 -0.00684 -0.00623 -3.07497 D25 -3.12179 -0.00011 -0.00001 -0.00481 -0.00481 -3.12660 D26 1.06824 -0.00018 -0.00001 -0.00583 -0.00584 1.06240 D27 -1.04195 -0.00008 -0.00001 -0.00426 -0.00427 -1.04622 D28 0.98372 0.00021 -0.00030 0.00141 0.00111 0.98483 D29 -1.15401 -0.00009 -0.00064 0.00164 0.00100 -1.15301 D30 3.05702 -0.00017 -0.00058 0.00110 0.00053 3.05754 D31 0.48854 0.00024 0.00054 -0.00584 -0.00530 0.48325 D32 -2.90118 0.00024 0.00008 -0.00148 -0.00140 -2.90258 D33 2.63128 -0.00014 0.00109 -0.01798 -0.01689 2.61439 D34 -0.75845 -0.00014 0.00062 -0.01361 -0.01299 -0.77143 D35 -1.64045 -0.00040 0.00033 -0.01851 -0.01819 -1.65865 D36 1.25301 -0.00040 -0.00013 -0.01414 -0.01429 1.23872 D37 1.52315 -0.00097 -0.00071 -0.04863 -0.04936 1.47379 D38 -0.54055 -0.00050 -0.00021 -0.04384 -0.04404 -0.58460 D39 -2.59212 -0.00006 0.00018 -0.03972 -0.03951 -2.63164 D40 0.64420 -0.00003 0.00014 0.00253 0.00267 0.64686 D41 -1.42623 0.00009 -0.00003 0.00496 0.00493 -1.42129 D42 2.77066 0.00005 0.00002 0.00417 0.00419 2.77486 D43 -2.74401 0.00001 -0.00029 0.00690 0.00661 -2.73740 D44 1.46875 0.00013 -0.00045 0.00933 0.00887 1.47763 D45 -0.61754 0.00008 -0.00041 0.00854 0.00813 -0.60941 D46 -1.89832 -0.00038 -0.00668 -0.01825 -0.02493 -1.92326 D47 -1.22423 -0.00197 -0.00387 -0.25659 -0.26046 -1.48469 Item Value Threshold Converged? Maximum Force 0.006263 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.490049 0.001800 NO RMS Displacement 0.059408 0.001200 NO Predicted change in Energy=-6.693747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.847955 -1.583158 -1.741064 2 6 0 0.940925 -1.844888 -0.690408 3 1 0 0.208646 -2.616833 -0.467727 4 1 0 1.934063 -2.254005 -0.510655 5 6 0 0.711243 -0.638590 0.201135 6 6 0 -0.605105 0.072374 -0.151518 7 1 0 -0.512937 0.494939 -1.154165 8 6 0 -1.802046 -0.797813 -0.081138 9 1 0 -1.805858 -1.643650 0.591305 10 6 0 -3.081273 -0.352998 -0.675309 11 1 0 -2.917825 0.199652 -1.600084 12 1 0 -3.611907 0.322498 0.003486 13 1 0 -3.742517 -1.192920 -0.878934 14 6 0 0.791379 -1.006490 1.672509 15 1 0 0.024987 -1.736648 1.919219 16 1 0 0.644214 -0.128790 2.294634 17 1 0 1.762586 -1.444363 1.889831 18 8 0 1.799199 0.303839 0.071507 19 8 0 1.960778 0.690824 -1.290742 20 1 0 2.792647 0.267032 -1.508227 21 8 0 -0.846105 1.174173 0.739580 22 8 0 -0.158971 2.331155 0.279669 23 1 0 0.719098 2.208882 0.657365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086750 0.000000 3 H 1.760281 1.087069 0.000000 4 H 1.773012 1.089041 1.763674 0.000000 5 C 2.164033 1.517484 2.147888 2.147441 0.000000 6 C 2.716400 2.521211 2.827368 3.462426 1.537077 7 H 2.552443 2.793488 3.267262 3.736122 2.149498 8 C 3.224070 2.998577 2.738826 4.032801 2.534097 9 H 3.533600 3.037779 2.475249 3.946372 2.738280 10 C 4.252995 4.289994 3.998951 5.366054 3.902935 11 H 4.168859 4.460673 4.357711 5.545097 4.137291 12 H 5.154159 5.089924 4.843380 6.136814 4.433101 13 H 4.687003 4.732361 4.219990 5.786630 4.616255 14 C 3.462402 2.511703 2.741056 2.761924 1.518787 15 H 3.754799 2.767818 2.550680 3.133133 2.151393 16 H 4.294596 3.455937 3.743088 3.748319 2.155719 17 H 3.746894 2.737367 3.057367 2.539145 2.146226 18 O 2.784069 2.436016 3.369118 2.626722 1.445207 19 O 2.571413 2.798274 3.832481 3.046518 2.356772 20 H 2.694298 2.925390 4.009535 2.843931 2.841533 21 O 4.077538 3.788545 4.116044 4.587464 2.449768 22 O 4.518751 4.426076 5.017601 5.101872 3.095613 23 H 4.488723 4.277703 4.981356 4.770510 2.883800 6 7 8 9 10 6 C 0.000000 7 H 1.091951 0.000000 8 C 1.481501 2.117639 0.000000 9 H 2.222236 3.048258 1.080572 0.000000 10 C 2.566459 2.746753 1.478960 2.212868 0.000000 11 H 2.731889 2.463641 2.132392 3.071876 1.089653 12 H 3.021166 3.312628 2.130224 2.733694 1.094819 13 H 3.460269 3.654423 2.134952 2.472936 1.088199 14 C 2.537949 3.456243 3.137622 2.884547 4.575668 15 H 2.820909 3.836018 2.867209 2.263624 4.277256 16 H 2.754074 3.690833 3.475064 3.346488 4.769705 17 H 3.474702 4.266709 4.124239 3.802588 5.588738 18 O 2.425694 2.623883 3.769071 4.130295 4.980781 19 O 2.874729 2.485214 4.223508 4.814501 5.185615 20 H 3.663778 3.332295 4.927644 5.404164 5.964992 21 O 1.437393 2.039272 2.340113 2.980477 3.054528 22 O 2.342445 2.356451 3.552508 4.313749 4.081239 23 H 2.640543 2.781574 3.992714 4.606709 4.773057 11 12 13 14 15 11 H 0.000000 12 H 1.751649 0.000000 13 H 1.771844 1.758470 0.000000 14 C 5.091447 4.892931 5.205846 0.000000 15 H 4.979447 4.597511 4.724340 1.086901 0.000000 16 H 5.288177 4.854646 5.517909 1.085842 1.763401 17 H 6.065355 5.963662 6.167288 1.087293 1.762256 18 O 5.005535 5.411565 5.818440 2.301276 3.274974 19 O 4.913014 5.732844 6.020436 3.609602 4.465844 20 H 5.711608 6.580780 6.725760 3.967873 4.839635 21 O 3.273491 2.986109 4.075773 2.882187 3.259330 22 O 3.960815 4.004216 5.157836 3.739390 4.389645 23 H 4.728667 4.769026 5.817085 3.372589 4.200151 16 17 18 19 20 16 H 0.000000 17 H 1.773514 0.000000 18 O 2.542332 2.522668 0.000000 19 O 3.906409 3.835929 1.425338 0.000000 20 H 4.385680 3.941662 1.866509 0.958596 0.000000 21 O 2.517331 3.871056 2.863815 3.497774 4.372192 22 O 3.279713 4.532056 2.826264 3.106478 4.021097 23 H 2.854990 3.994251 2.266944 2.764306 3.572139 21 22 23 21 O 0.000000 22 O 1.422068 0.000000 23 H 1.878095 0.963644 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.841209 -1.659557 -1.659198 2 6 0 0.935763 -1.870634 -0.597345 3 1 0 0.202847 -2.629927 -0.336525 4 1 0 1.928673 -2.272078 -0.399907 5 6 0 0.709367 -0.622559 0.235608 6 6 0 -0.606662 0.072542 -0.148459 7 1 0 -0.515770 0.446307 -1.170416 8 6 0 -1.804653 -0.791525 -0.034217 9 1 0 -1.808374 -1.604068 0.678100 10 6 0 -3.084369 -0.373923 -0.646801 11 1 0 -2.921877 0.133415 -1.597353 12 1 0 -3.612830 0.334175 -0.000307 13 1 0 -3.747129 -1.221702 -0.808653 14 6 0 0.791718 -0.919450 1.722816 15 1 0 0.024791 -1.635800 2.005691 16 1 0 0.646896 -0.012659 2.302307 17 1 0 1.762728 -1.347779 1.959201 18 8 0 1.798362 0.310977 0.058909 19 8 0 1.957952 0.631825 -1.320647 20 1 0 2.788842 0.196868 -1.518996 21 8 0 -0.844518 1.216234 0.689092 22 8 0 -0.156662 2.348785 0.172894 23 1 0 0.721936 2.243531 0.554467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5786477 1.0792237 0.8760379 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 617.4479376695 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 = 617.4323195608 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.34D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013505 -0.001296 0.004714 Ang= 1.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -537.155568566 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016902 0.000133244 -0.001226660 2 6 -0.000063676 -0.000556502 -0.000183325 3 1 -0.000454166 -0.001088714 -0.000084532 4 1 0.001033451 -0.000444206 0.000008781 5 6 0.001605688 0.001141969 -0.000887538 6 6 0.001706736 0.001450972 0.000364779 7 1 0.000311214 0.000239318 -0.001267624 8 6 -0.000459073 0.000087412 0.000430175 9 1 0.000093075 -0.001017470 0.000449622 10 6 -0.000194969 -0.000270171 0.000084479 11 1 0.000008311 0.000623444 -0.001051079 12 1 -0.000822646 0.000907719 0.000599029 13 1 -0.000913443 -0.000784996 -0.000243344 14 6 0.000212700 -0.000095056 -0.000164052 15 1 -0.000891679 -0.000528870 0.000459812 16 1 -0.000094495 0.000598112 0.001099285 17 1 0.001012248 -0.000423229 0.000492213 18 8 0.001448731 -0.000945457 0.000975640 19 8 -0.003592617 0.002260375 0.001037567 20 1 0.002749335 -0.001977309 -0.000511552 21 8 -0.002159859 0.000193845 0.001107269 22 8 -0.002198247 0.001984135 0.000168838 23 1 0.001646481 -0.001488564 -0.001657785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003592617 RMS 0.001105352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004569776 RMS 0.001039026 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.54D-04 DEPred=-6.69D-04 R=-5.28D-01 Trust test=-5.28D-01 RLast= 2.92D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63852. Iteration 1 RMS(Cart)= 0.03679115 RMS(Int)= 0.00272714 Iteration 2 RMS(Cart)= 0.00284462 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05366 0.00122 0.00191 0.00000 0.00191 2.05557 R2 2.05426 0.00106 0.00256 0.00000 0.00256 2.05682 R3 2.05799 0.00111 0.00178 0.00000 0.00178 2.05977 R4 2.86763 0.00251 0.00034 0.00000 0.00034 2.86797 R5 2.90465 0.00368 0.00015 0.00000 0.00015 2.90480 R6 2.87009 0.00195 0.00175 0.00000 0.00175 2.87184 R7 2.73105 -0.00011 0.00380 0.00000 0.00380 2.73485 R8 2.06349 0.00128 0.00127 0.00000 0.00127 2.06476 R9 2.79963 0.00213 -0.00005 0.00000 -0.00005 2.79958 R10 2.71628 0.00075 0.00677 0.00000 0.00677 2.72305 R11 2.04199 0.00108 0.00200 0.00000 0.00200 2.04398 R12 2.79483 0.00205 0.00257 0.00000 0.00257 2.79740 R13 2.05915 0.00121 0.00213 0.00000 0.00213 2.06128 R14 2.06891 0.00133 0.00211 0.00000 0.00211 2.07102 R15 2.05640 0.00121 0.00232 0.00000 0.00232 2.05872 R16 2.05394 0.00109 0.00235 0.00000 0.00235 2.05629 R17 2.05194 0.00113 0.00205 0.00000 0.00205 2.05399 R18 2.05469 0.00117 0.00195 0.00000 0.00195 2.05664 R19 2.69350 -0.00052 0.01372 0.00000 0.01372 2.70722 R20 1.81148 0.00338 0.00459 0.00000 0.00459 1.81607 R21 2.68732 0.00062 0.01173 0.00000 0.01173 2.69904 R22 1.82102 0.00104 0.00442 0.00000 0.00442 1.82544 A1 1.88750 -0.00033 0.00139 0.00000 0.00139 1.88889 A2 1.90505 -0.00021 -0.00076 0.00000 -0.00076 1.90429 A3 1.94293 0.00011 -0.00079 0.00000 -0.00079 1.94214 A4 1.88991 -0.00032 0.00080 0.00000 0.00080 1.89071 A5 1.92004 0.00072 -0.00024 0.00000 -0.00024 1.91980 A6 1.91738 0.00000 -0.00034 0.00000 -0.00034 1.91704 A7 1.94177 -0.00041 0.00055 0.00000 0.00055 1.94231 A8 1.94833 0.00026 0.00209 0.00000 0.00209 1.95042 A9 1.93023 -0.00012 -0.00109 0.00000 -0.00109 1.92914 A10 1.96005 0.00006 0.00103 0.00000 0.00103 1.96108 A11 1.89916 0.00082 -0.00008 0.00000 -0.00008 1.89908 A12 1.77740 -0.00059 -0.00287 0.00000 -0.00287 1.77453 A13 1.89376 0.00010 0.00372 0.00000 0.00372 1.89748 A14 1.99251 -0.00052 -0.00080 0.00000 -0.00079 1.99172 A15 1.93468 0.00164 -0.00332 0.00000 -0.00331 1.93137 A16 1.91677 0.00021 0.00408 0.00000 0.00408 1.92086 A17 1.86164 -0.00046 0.00126 0.00000 0.00125 1.86289 A18 1.86014 -0.00098 -0.00493 0.00000 -0.00493 1.85521 A19 2.08540 -0.00020 -0.00097 0.00000 -0.00097 2.08442 A20 2.09795 0.00040 0.00117 0.00000 0.00117 2.09911 A21 2.07417 -0.00018 -0.00071 0.00000 -0.00071 2.07347 A22 1.94309 0.00012 0.00098 0.00000 0.00098 1.94407 A23 1.93446 0.00033 0.00077 0.00000 0.00077 1.93523 A24 1.94832 0.00022 -0.00158 0.00000 -0.00158 1.94674 A25 1.86081 -0.00026 0.00025 0.00000 0.00025 1.86106 A26 1.90055 -0.00019 -0.00043 0.00000 -0.00043 1.90012 A27 1.87311 -0.00026 0.00005 0.00000 0.00005 1.87315 A28 1.92349 0.00005 -0.00212 0.00000 -0.00212 1.92137 A29 1.93062 0.00068 0.00040 0.00000 0.00040 1.93102 A30 1.91592 0.00023 0.00060 0.00000 0.00060 1.91652 A31 1.89378 -0.00044 0.00036 0.00000 0.00036 1.89414 A32 1.89012 -0.00010 0.00048 0.00000 0.00048 1.89060 A33 1.90929 -0.00044 0.00028 0.00000 0.00028 1.90957 A34 1.92635 -0.00079 -0.01252 0.00000 -0.01252 1.91383 A35 1.76724 -0.00073 -0.01648 0.00000 -0.01648 1.75076 A36 1.91998 -0.00289 -0.01116 0.00000 -0.01116 1.90882 A37 1.78267 -0.00018 -0.01569 0.00000 -0.01569 1.76698 D1 0.90204 0.00033 0.00735 0.00000 0.00735 0.90939 D2 3.10674 0.00029 0.01077 0.00000 0.01077 3.11751 D3 -1.21071 -0.00036 0.00782 0.00000 0.00782 -1.20289 D4 -1.18998 0.00019 0.00627 0.00000 0.00627 -1.18371 D5 1.01472 0.00015 0.00969 0.00000 0.00969 1.02441 D6 2.98045 -0.00050 0.00674 0.00000 0.00674 2.98720 D7 3.01431 0.00014 0.00565 0.00000 0.00565 3.01996 D8 -1.06417 0.00010 0.00907 0.00000 0.00907 -1.05511 D9 0.90156 -0.00055 0.00612 0.00000 0.00612 0.90768 D10 -1.15167 0.00055 0.01382 0.00000 0.01383 -1.13784 D11 0.99205 0.00054 0.02137 0.00000 0.02137 1.01342 D12 3.09279 0.00013 0.01198 0.00000 0.01198 3.10477 D13 2.93329 0.00049 0.00980 0.00000 0.00980 2.94309 D14 -1.20618 0.00047 0.01735 0.00000 0.01735 -1.18883 D15 0.89456 0.00006 0.00796 0.00000 0.00796 0.90252 D16 0.97919 0.00069 0.01276 0.00000 0.01276 0.99195 D17 3.12291 0.00068 0.02031 0.00000 0.02031 -3.13997 D18 -1.05954 0.00026 0.01092 0.00000 0.01091 -1.04862 D19 -1.06682 -0.00011 0.00112 0.00000 0.00112 -1.06570 D20 3.12217 -0.00002 0.00178 0.00000 0.00178 3.12395 D21 1.01355 -0.00006 0.00078 0.00000 0.00078 1.01433 D22 1.12784 -0.00040 0.00432 0.00000 0.00432 1.13216 D23 -0.96635 -0.00032 0.00498 0.00000 0.00498 -0.96137 D24 -3.07497 -0.00035 0.00398 0.00000 0.00398 -3.07099 D25 -3.12660 0.00025 0.00307 0.00000 0.00307 -3.12353 D26 1.06240 0.00034 0.00373 0.00000 0.00373 1.06613 D27 -1.04622 0.00030 0.00273 0.00000 0.00273 -1.04350 D28 0.98483 0.00056 -0.00071 0.00000 -0.00071 0.98412 D29 -1.15301 0.00060 -0.00064 0.00000 -0.00064 -1.15365 D30 3.05754 0.00048 -0.00034 0.00000 -0.00034 3.05721 D31 0.48325 0.00026 0.00338 0.00000 0.00338 0.48663 D32 -2.90258 0.00030 0.00089 0.00000 0.00089 -2.90169 D33 2.61439 0.00017 0.01078 0.00000 0.01078 2.62517 D34 -0.77143 0.00021 0.00829 0.00000 0.00829 -0.76315 D35 -1.65865 -0.00079 0.01162 0.00000 0.01162 -1.64703 D36 1.23872 -0.00075 0.00912 0.00000 0.00913 1.24784 D37 1.47379 0.00198 0.03152 0.00000 0.03153 1.50531 D38 -0.58460 0.00125 0.02812 0.00000 0.02812 -0.55648 D39 -2.63164 0.00172 0.02523 0.00000 0.02523 -2.60641 D40 0.64686 0.00002 -0.00170 0.00000 -0.00170 0.64516 D41 -1.42129 0.00006 -0.00315 0.00000 -0.00315 -1.42444 D42 2.77486 0.00002 -0.00268 0.00000 -0.00268 2.77218 D43 -2.73740 0.00006 -0.00422 0.00000 -0.00422 -2.74162 D44 1.47763 0.00009 -0.00567 0.00000 -0.00567 1.47196 D45 -0.60941 0.00005 -0.00519 0.00000 -0.00519 -0.61460 D46 -1.92326 0.00073 0.01592 0.00000 0.01592 -1.90734 D47 -1.48469 0.00457 0.16631 0.00000 0.16631 -1.31838 Item Value Threshold Converged? Maximum Force 0.004570 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.308314 0.001800 NO RMS Displacement 0.037756 0.001200 NO Predicted change in Energy=-1.286071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.875191 -1.551368 -1.745720 2 6 0 0.952263 -1.830503 -0.697211 3 1 0 0.215185 -2.605744 -0.496261 4 1 0 1.943554 -2.243146 -0.509769 5 6 0 0.711093 -0.637550 0.209431 6 6 0 -0.603869 0.075516 -0.144486 7 1 0 -0.512642 0.502454 -1.146102 8 6 0 -1.802273 -0.792205 -0.069260 9 1 0 -1.806986 -1.634181 0.609692 10 6 0 -3.083079 -0.348897 -0.664538 11 1 0 -2.921153 0.201319 -1.592355 12 1 0 -3.615023 0.328530 0.013110 13 1 0 -3.743702 -1.191574 -0.865352 14 6 0 0.782985 -1.022541 1.677810 15 1 0 0.017562 -1.760758 1.908505 16 1 0 0.625511 -0.152603 2.310121 17 1 0 1.755791 -1.458154 1.897674 18 8 0 1.799502 0.310174 0.101579 19 8 0 1.959347 0.706807 -1.265707 20 1 0 2.788188 0.268329 -1.476244 21 8 0 -0.843892 1.175319 0.755089 22 8 0 -0.179061 2.340997 0.266051 23 1 0 0.738685 2.144001 0.494212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087762 0.000000 3 H 1.763084 1.088423 0.000000 4 H 1.774128 1.089985 1.766046 0.000000 5 C 2.164395 1.517662 2.148887 2.148056 0.000000 6 C 2.719985 2.521896 2.825554 3.463955 1.537155 7 H 2.550256 2.791081 3.257748 3.738467 2.152813 8 C 3.248947 3.009958 2.746159 4.041100 2.533495 9 H 3.570559 3.059410 2.501248 3.961133 2.737554 10 C 4.275838 4.298861 4.000028 5.373935 3.904214 11 H 4.184216 4.464631 4.349442 5.550925 4.140452 12 H 5.175859 5.101576 4.851796 6.146926 4.437019 13 H 4.715789 4.742213 4.220058 5.794576 4.615983 14 C 3.465359 2.514395 2.748729 2.760850 1.519712 15 H 3.759352 2.769166 2.556551 3.128927 2.151612 16 H 4.297526 3.459214 3.749940 3.749584 2.157637 17 H 3.749462 2.741848 3.069422 2.539143 2.148243 18 O 2.780684 2.436878 3.371950 2.629436 1.447219 19 O 2.550522 2.788431 3.821930 3.045310 2.354032 20 H 2.653954 2.895273 3.980076 2.820458 2.824258 21 O 4.079719 3.790819 4.121160 4.588640 2.449942 22 O 4.506570 4.428225 5.020637 5.110944 3.109231 23 H 4.323388 4.154730 4.880079 4.659049 2.796227 6 7 8 9 10 6 C 0.000000 7 H 1.092626 0.000000 8 C 1.481476 2.121056 0.000000 9 H 2.222462 3.053415 1.081628 0.000000 10 C 2.568475 2.750245 1.480319 2.214505 0.000000 11 H 2.735316 2.467944 2.135135 3.075620 1.090781 12 H 3.025872 3.316442 2.132814 2.734437 1.095937 13 H 3.461750 3.659002 2.135979 2.474373 1.089428 14 C 2.539657 3.461031 3.128716 2.867564 4.570212 15 H 2.823624 3.838471 2.856824 2.243192 4.269412 16 H 2.754725 3.697292 3.459000 3.317163 4.758232 17 H 3.477148 4.272510 4.119725 3.792527 5.586595 18 O 2.427304 2.634329 3.770571 4.128613 4.986071 19 O 2.868056 2.483304 4.222358 4.814832 5.186712 20 H 3.649220 3.325551 4.916977 5.393170 5.959162 21 O 1.440976 2.043771 2.338631 2.973546 3.058191 22 O 2.341240 2.342156 3.544603 4.309323 4.066306 23 H 2.547355 2.636499 3.923681 4.557240 4.707772 11 12 13 14 15 11 H 0.000000 12 H 1.753612 0.000000 13 H 1.773491 1.760389 0.000000 14 C 5.090427 4.892759 5.194914 0.000000 15 H 4.974114 4.599274 4.708010 1.088143 0.000000 16 H 5.285206 4.846636 5.500283 1.086926 1.765519 17 H 6.066956 5.965691 6.160340 1.088324 1.764405 18 O 5.016557 5.415279 5.823857 2.300856 3.275522 19 O 4.917469 5.731673 6.024027 3.610924 4.464866 20 H 5.710915 6.574413 6.720869 3.954142 4.821833 21 O 3.282405 2.991112 4.078837 2.885954 3.270018 22 O 3.943471 3.989968 5.144492 3.772530 4.422749 23 H 4.639201 4.741537 5.750328 3.380807 4.215137 16 17 18 19 20 16 H 0.000000 17 H 1.775418 0.000000 18 O 2.543634 2.520883 0.000000 19 O 3.912065 3.838681 1.432600 0.000000 20 H 4.380743 3.928092 1.862465 0.961023 0.000000 21 O 2.518064 3.872858 2.857110 3.487301 4.358151 22 O 3.323191 4.565018 2.840071 3.096716 4.016978 23 H 2.929971 3.997466 2.154627 2.579314 3.406069 21 22 23 21 O 0.000000 22 O 1.428273 0.000000 23 H 1.873753 0.965982 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.876215 -1.602466 -1.697578 2 6 0 0.955904 -1.847097 -0.640680 3 1 0 0.221220 -2.617262 -0.413196 4 1 0 1.948607 -2.250879 -0.441765 5 6 0 0.713247 -0.625861 0.227076 6 6 0 -0.604211 0.071933 -0.147402 7 1 0 -0.515904 0.466246 -1.162562 8 6 0 -1.800203 -0.795937 -0.041693 9 1 0 -1.801491 -1.615357 0.664331 10 6 0 -3.083234 -0.375532 -0.648680 11 1 0 -2.924419 0.144578 -1.594231 12 1 0 -3.615728 0.322249 0.007543 13 1 0 -3.742010 -1.225990 -0.820694 14 6 0 0.788789 -0.962627 1.707078 15 1 0 0.025717 -1.694890 1.963138 16 1 0 0.630178 -0.072957 2.311013 17 1 0 1.763125 -1.388358 1.939181 18 8 0 1.798977 0.320625 0.086360 19 8 0 1.955323 0.672912 -1.293419 20 1 0 2.784927 0.229927 -1.491122 21 8 0 -0.845490 1.199841 0.716323 22 8 0 -0.184592 2.350664 0.188324 23 1 0 0.734075 2.163552 0.421050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5806510 1.0799758 0.8752690 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 617.3946114468 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 = 617.3790025344 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.35D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004805 -0.000494 0.001879 Ang= 0.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008702 0.000800 -0.002833 Ang= -1.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -537.156140342 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000155734 -0.000195303 -0.000506764 2 6 -0.000029035 -0.000908261 -0.000268277 3 1 0.000145507 -0.000380340 -0.000251776 4 1 0.000443261 -0.000357978 -0.000035150 5 6 0.001865712 0.001067256 0.000864407 6 6 -0.000896338 0.001452606 0.002421482 7 1 0.000003395 0.000048095 -0.000535968 8 6 -0.000779404 -0.000814315 -0.000145602 9 1 -0.000001153 -0.000447681 -0.000034081 10 6 -0.000214299 -0.000309990 0.000006298 11 1 -0.000029199 0.000231436 -0.000371964 12 1 -0.000386098 0.000411939 0.000172454 13 1 -0.000479345 -0.000137593 -0.000087393 14 6 -0.000348901 -0.000519758 0.000196942 15 1 -0.000129239 -0.000088781 0.000429334 16 1 0.000003676 0.000093042 0.000477933 17 1 0.000359120 -0.000203036 0.000288913 18 8 -0.001249083 0.000469854 -0.003446935 19 8 0.000731511 -0.000185429 0.004096355 20 1 0.000755501 0.000077216 -0.001588737 21 8 0.000456183 0.001545681 -0.002886251 22 8 -0.000872300 -0.001816097 0.002205634 23 1 0.000806263 0.000967436 -0.001000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096355 RMS 0.001051716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003764961 RMS 0.000793265 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00332 0.00364 0.00486 0.00831 Eigenvalues --- 0.00851 0.00872 0.00876 0.00960 0.02418 Eigenvalues --- 0.03920 0.04569 0.05252 0.05556 0.05598 Eigenvalues --- 0.05706 0.05723 0.05890 0.06955 0.07152 Eigenvalues --- 0.07332 0.08392 0.13343 0.15571 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16066 Eigenvalues --- 0.16961 0.18134 0.19754 0.22007 0.22609 Eigenvalues --- 0.25580 0.27845 0.29257 0.29671 0.32827 Eigenvalues --- 0.33296 0.33437 0.33973 0.34012 0.34048 Eigenvalues --- 0.34125 0.34260 0.34297 0.34339 0.34440 Eigenvalues --- 0.34845 0.35298 0.35555 0.37001 0.37267 Eigenvalues --- 0.38093 0.51650 0.52707 RFO step: Lambda=-6.22781824D-04 EMin= 2.40936940D-03 Quartic linear search produced a step of -0.00585. Iteration 1 RMS(Cart)= 0.04673556 RMS(Int)= 0.00063078 Iteration 2 RMS(Cart)= 0.00090175 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00045 0.00001 -0.00066 -0.00065 2.05492 R2 2.05682 0.00013 0.00001 -0.00210 -0.00210 2.05472 R3 2.05977 0.00053 0.00001 -0.00034 -0.00033 2.05944 R4 2.86797 0.00214 0.00000 0.00609 0.00609 2.87406 R5 2.90480 0.00263 0.00000 0.00838 0.00838 2.91318 R6 2.87184 0.00152 0.00001 0.00287 0.00288 2.87472 R7 2.73485 0.00049 0.00001 -0.00281 -0.00279 2.73205 R8 2.06476 0.00051 0.00000 0.00016 0.00016 2.06493 R9 2.79958 0.00213 0.00000 0.00567 0.00567 2.80525 R10 2.72305 -0.00058 0.00002 -0.00811 -0.00809 2.71496 R11 2.04398 0.00033 0.00001 -0.00107 -0.00106 2.04292 R12 2.79740 0.00113 0.00001 0.00053 0.00054 2.79794 R13 2.06128 0.00043 0.00001 -0.00092 -0.00091 2.06037 R14 2.07102 0.00055 0.00001 -0.00056 -0.00055 2.07047 R15 2.05872 0.00041 0.00001 -0.00115 -0.00114 2.05758 R16 2.05629 0.00024 0.00001 -0.00161 -0.00161 2.05469 R17 2.05399 0.00035 0.00001 -0.00104 -0.00103 2.05296 R18 2.05664 0.00046 0.00001 -0.00067 -0.00067 2.05597 R19 2.70722 -0.00226 0.00005 -0.01910 -0.01905 2.68817 R20 1.81607 0.00096 0.00002 -0.00276 -0.00274 1.81333 R21 2.69904 -0.00114 0.00004 -0.01438 -0.01434 2.68471 R22 1.82544 0.00033 0.00001 -0.00380 -0.00379 1.82166 A1 1.88889 -0.00042 0.00000 -0.00358 -0.00358 1.88531 A2 1.90429 -0.00019 0.00000 -0.00024 -0.00025 1.90404 A3 1.94214 0.00027 0.00000 0.00228 0.00228 1.94441 A4 1.89071 -0.00036 0.00000 -0.00288 -0.00288 1.88784 A5 1.91980 0.00054 0.00000 0.00321 0.00321 1.92301 A6 1.91704 0.00013 0.00000 0.00098 0.00098 1.91802 A7 1.94231 0.00012 0.00000 0.00031 0.00030 1.94261 A8 1.95042 -0.00026 0.00001 -0.00436 -0.00435 1.94607 A9 1.92914 0.00010 0.00000 0.00220 0.00220 1.93133 A10 1.96108 0.00008 0.00000 -0.00110 -0.00110 1.95997 A11 1.89908 -0.00001 0.00000 0.00159 0.00159 1.90067 A12 1.77453 -0.00003 -0.00001 0.00172 0.00172 1.77624 A13 1.89748 -0.00010 0.00001 -0.00584 -0.00582 1.89166 A14 1.99172 0.00021 0.00000 0.00353 0.00346 1.99517 A15 1.93137 0.00023 -0.00001 0.00701 0.00694 1.93831 A16 1.92086 -0.00025 0.00001 -0.00757 -0.00755 1.91331 A17 1.86289 -0.00032 0.00000 -0.00611 -0.00607 1.85682 A18 1.85521 0.00019 -0.00002 0.00856 0.00848 1.86369 A19 2.08442 0.00002 0.00000 0.00134 0.00133 2.08576 A20 2.09911 0.00014 0.00000 -0.00042 -0.00042 2.09870 A21 2.07347 -0.00016 0.00000 0.00015 0.00014 2.07361 A22 1.94407 0.00001 0.00000 -0.00096 -0.00096 1.94311 A23 1.93523 0.00020 0.00000 0.00026 0.00026 1.93549 A24 1.94674 0.00034 -0.00001 0.00360 0.00359 1.95033 A25 1.86106 -0.00018 0.00000 -0.00160 -0.00160 1.85946 A26 1.90012 -0.00016 0.00000 -0.00028 -0.00028 1.89983 A27 1.87315 -0.00025 0.00000 -0.00127 -0.00127 1.87188 A28 1.92137 0.00043 -0.00001 0.00444 0.00443 1.92580 A29 1.93102 0.00034 0.00000 0.00147 0.00147 1.93248 A30 1.91652 0.00014 0.00000 0.00021 0.00021 1.91673 A31 1.89414 -0.00039 0.00000 -0.00256 -0.00256 1.89158 A32 1.89060 -0.00026 0.00000 -0.00158 -0.00158 1.88903 A33 1.90957 -0.00028 0.00000 -0.00211 -0.00211 1.90746 A34 1.91383 0.00376 -0.00004 0.02468 0.02464 1.93847 A35 1.75076 0.00268 -0.00005 0.02984 0.02979 1.78055 A36 1.90882 0.00188 -0.00004 0.01626 0.01623 1.92505 A37 1.76698 0.00269 -0.00005 0.02921 0.02916 1.79613 D1 0.90939 -0.00001 0.00002 -0.01474 -0.01471 0.89467 D2 3.11751 -0.00001 0.00004 -0.01936 -0.01932 3.09819 D3 -1.20289 -0.00015 0.00003 -0.01845 -0.01843 -1.22132 D4 -1.18371 -0.00001 0.00002 -0.01384 -0.01382 -1.19753 D5 1.02441 -0.00002 0.00003 -0.01847 -0.01843 1.00598 D6 2.98720 -0.00015 0.00002 -0.01756 -0.01754 2.96966 D7 3.01996 0.00001 0.00002 -0.01289 -0.01287 3.00709 D8 -1.05511 0.00001 0.00003 -0.01751 -0.01748 -1.07259 D9 0.90768 -0.00012 0.00002 -0.01661 -0.01659 0.89109 D10 -1.13784 0.00003 0.00005 0.04966 0.04970 -1.08814 D11 1.01342 -0.00021 0.00007 0.03787 0.03793 1.05135 D12 3.10477 0.00035 0.00004 0.05654 0.05659 -3.12183 D13 2.94309 0.00023 0.00003 0.05610 0.05613 2.99922 D14 -1.18883 -0.00002 0.00006 0.04430 0.04435 -1.14448 D15 0.90252 0.00054 0.00003 0.06297 0.06301 0.96553 D16 0.99195 0.00023 0.00004 0.05369 0.05373 1.04568 D17 -3.13997 -0.00001 0.00007 0.04189 0.04195 -3.09802 D18 -1.04862 0.00055 0.00004 0.06056 0.06061 -0.98801 D19 -1.06570 -0.00005 0.00000 -0.00710 -0.00710 -1.07280 D20 3.12395 -0.00005 0.00001 -0.00772 -0.00772 3.11623 D21 1.01433 -0.00001 0.00000 -0.00617 -0.00617 1.00816 D22 1.13216 -0.00003 0.00001 -0.01103 -0.01102 1.12114 D23 -0.96137 -0.00004 0.00002 -0.01166 -0.01164 -0.97301 D24 -3.07099 0.00000 0.00001 -0.01010 -0.01009 -3.08108 D25 -3.12353 -0.00003 0.00001 -0.00869 -0.00868 -3.13221 D26 1.06613 -0.00004 0.00001 -0.00931 -0.00930 1.05682 D27 -1.04350 0.00001 0.00001 -0.00776 -0.00775 -1.05125 D28 0.98412 0.00039 0.00000 0.02687 0.02686 1.01099 D29 -1.15365 0.00018 0.00000 0.02402 0.02402 -1.12963 D30 3.05721 0.00011 0.00000 0.02374 0.02374 3.08094 D31 0.48663 0.00013 0.00001 -0.00984 -0.00982 0.47681 D32 -2.90169 0.00015 0.00000 -0.00485 -0.00483 -2.90652 D33 2.62517 -0.00003 0.00004 -0.02074 -0.02069 2.60448 D34 -0.76315 -0.00002 0.00003 -0.01575 -0.01571 -0.77885 D35 -1.64703 -0.00043 0.00004 -0.02702 -0.02701 -1.67403 D36 1.24784 -0.00041 0.00003 -0.02204 -0.02202 1.22582 D37 1.50531 0.00005 0.00010 0.00024 0.00031 1.50563 D38 -0.55648 0.00023 0.00009 0.00703 0.00712 -0.54935 D39 -2.60641 0.00057 0.00008 0.01452 0.01464 -2.59177 D40 0.64516 -0.00001 -0.00001 0.00470 0.00469 0.64985 D41 -1.42444 0.00007 -0.00001 0.00716 0.00715 -1.41730 D42 2.77218 0.00003 -0.00001 0.00620 0.00619 2.77837 D43 -2.74162 0.00003 -0.00001 0.00982 0.00981 -2.73182 D44 1.47196 0.00012 -0.00002 0.01228 0.01226 1.48422 D45 -0.61460 0.00008 -0.00002 0.01132 0.01130 -0.60330 D46 -1.90734 0.00004 0.00005 0.00489 0.00494 -1.90240 D47 -1.31838 0.00100 0.00055 0.04771 0.04826 -1.27012 Item Value Threshold Converged? Maximum Force 0.003765 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.244220 0.001800 NO RMS Displacement 0.046838 0.001200 NO Predicted change in Energy=-3.235337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.888994 -1.543395 -1.751925 2 6 0 0.969156 -1.830349 -0.706121 3 1 0 0.243498 -2.617632 -0.516765 4 1 0 1.964512 -2.234424 -0.522612 5 6 0 0.712724 -0.647770 0.215209 6 6 0 -0.604466 0.067580 -0.145051 7 1 0 -0.515917 0.462041 -1.160225 8 6 0 -1.812318 -0.789815 -0.046916 9 1 0 -1.818500 -1.624270 0.640361 10 6 0 -3.094021 -0.343210 -0.638498 11 1 0 -2.933942 0.187298 -1.577481 12 1 0 -3.610771 0.354518 0.029771 13 1 0 -3.768759 -1.178886 -0.817137 14 6 0 0.764267 -1.059705 1.678702 15 1 0 -0.006208 -1.796876 1.891193 16 1 0 0.604922 -0.201491 2.325462 17 1 0 1.731686 -1.504080 1.903010 18 8 0 1.798579 0.303626 0.138183 19 8 0 1.980217 0.765373 -1.194992 20 1 0 2.806676 0.344582 -1.441326 21 8 0 -0.828310 1.199148 0.711421 22 8 0 -0.174466 2.348073 0.191029 23 1 0 0.755626 2.163885 0.364976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087416 0.000000 3 H 1.759623 1.087313 0.000000 4 H 1.773547 1.089810 1.763171 0.000000 5 C 2.168601 1.520887 2.153210 2.151470 0.000000 6 C 2.721710 2.528481 2.840348 3.470075 1.541591 7 H 2.519058 2.768881 3.236531 3.718870 2.152453 8 C 3.282077 3.042016 2.790709 4.071564 2.542583 9 H 3.613876 3.102661 2.564672 4.004494 2.746161 10 C 4.306341 4.327304 4.040649 5.401748 3.913168 11 H 4.200067 4.479323 4.369081 5.565279 4.148403 12 H 5.198499 5.127465 4.897730 6.171833 4.442024 13 H 4.764595 4.783782 4.272987 5.837063 4.629419 14 C 3.466801 2.514607 2.741972 2.768815 1.521235 15 H 3.760047 2.774616 2.556219 3.146688 2.155512 16 H 4.301917 3.460685 3.747882 3.754042 2.159620 17 H 3.751030 2.737785 3.051232 2.543866 2.149470 18 O 2.794877 2.440213 3.373571 2.627904 1.445741 19 O 2.613685 2.828252 3.862759 3.074268 2.364779 20 H 2.708954 2.940635 4.024849 2.864358 2.848421 21 O 4.066786 3.797125 4.150304 4.594792 2.456038 22 O 4.477672 4.424021 5.033279 5.107230 3.124543 23 H 4.271180 4.140863 4.889033 4.646971 2.815968 6 7 8 9 10 6 C 0.000000 7 H 1.092712 0.000000 8 C 1.484474 2.118315 0.000000 9 H 2.225557 3.048200 1.081065 0.000000 10 C 2.571016 2.750864 1.480604 2.214396 0.000000 11 H 2.737270 2.469096 2.134343 3.073241 1.090299 12 H 3.025023 3.317495 2.133028 2.738732 1.095644 13 H 3.466718 3.659418 2.138289 2.475112 1.088825 14 C 2.543673 3.466134 3.112778 2.840347 4.557320 15 H 2.824960 3.830621 2.834161 2.208795 4.248184 16 H 2.763775 3.721098 3.437638 3.276712 4.742080 17 H 3.481705 4.277938 4.107597 3.769954 5.576229 18 O 2.431165 2.658542 3.777360 4.129434 4.995915 19 O 2.875740 2.514737 4.256761 4.848625 5.223651 20 H 3.659638 3.336530 4.956445 5.440777 5.994649 21 O 1.436697 2.035676 2.345063 2.992861 3.055257 22 O 2.344888 2.345121 3.547607 4.322529 4.056466 23 H 2.550386 2.615211 3.935522 4.588254 4.702368 11 12 13 14 15 11 H 0.000000 12 H 1.751947 0.000000 13 H 1.772428 1.758846 0.000000 14 C 5.082764 4.884665 5.176074 0.000000 15 H 4.953814 4.591977 4.676938 1.087293 0.000000 16 H 5.282772 4.832329 5.473602 1.086380 1.762760 17 H 6.061572 5.958628 6.144904 1.087972 1.762426 18 O 5.035254 5.410675 5.840011 2.302535 3.277561 19 O 4.962804 5.738292 6.080596 3.614908 4.476108 20 H 5.744386 6.583908 6.778416 3.984724 4.858379 21 O 3.270566 2.986659 4.078944 2.928199 3.323232 22 O 3.925721 3.975985 5.135639 3.835015 4.483244 23 H 4.614428 4.738311 5.748180 3.481016 4.312465 16 17 18 19 20 16 H 0.000000 17 H 1.773359 0.000000 18 O 2.542470 2.527229 0.000000 19 O 3.901265 3.848351 1.422519 0.000000 20 H 4.397114 3.969601 1.874243 0.959572 0.000000 21 O 2.573145 3.909080 2.833921 3.422046 4.310189 22 O 3.415191 4.626379 2.841736 3.011421 3.945348 23 H 3.075910 4.095388 2.144703 2.426718 3.283199 21 22 23 21 O 0.000000 22 O 1.420686 0.000000 23 H 1.886688 0.963978 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.869147 -1.522746 -1.783394 2 6 0 0.952624 -1.826362 -0.742565 3 1 0 0.223143 -2.612142 -0.561851 4 1 0 1.946394 -2.239170 -0.570239 5 6 0 0.707801 -0.656708 0.198216 6 6 0 -0.606766 0.071995 -0.144434 7 1 0 -0.520739 0.481622 -1.153802 8 6 0 -1.819292 -0.779592 -0.053639 9 1 0 -1.827198 -1.624556 0.620657 10 6 0 -3.101114 -0.316219 -0.631917 11 1 0 -2.942369 0.227825 -1.563350 12 1 0 -3.610401 0.374129 0.049612 13 1 0 -3.781747 -1.144981 -0.820149 14 6 0 0.763922 -1.091596 1.654883 15 1 0 -0.009961 -1.827362 1.859727 16 1 0 0.612894 -0.242583 2.315632 17 1 0 1.729709 -1.545166 1.867518 18 8 0 1.799002 0.289268 0.130584 19 8 0 1.976986 0.770549 -1.196160 20 1 0 2.799686 0.348703 -1.453046 21 8 0 -0.819624 1.191458 0.730548 22 8 0 -0.161368 2.344393 0.224794 23 1 0 0.768423 2.151979 0.391287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5838337 1.0841743 0.8659572 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 617.1374798568 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 = 617.1219565735 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.38D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 -0.022647 0.001145 0.004315 Ang= -2.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -537.156060839 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000123101 0.000370972 -0.000975199 2 6 0.000019749 0.000848209 0.000099796 3 1 -0.000778652 -0.000627258 0.000123926 4 1 0.000564057 -0.000092238 0.000134593 5 6 -0.000687176 -0.000071295 -0.000567468 6 6 0.000441564 0.000696399 -0.001241260 7 1 0.000213196 0.000039347 -0.001188895 8 6 0.000557341 0.000114191 0.000267274 9 1 0.000047878 -0.000671076 0.000037752 10 6 0.000152204 0.000168807 0.000160171 11 1 -0.000005129 0.000406779 -0.000736366 12 1 -0.000354384 0.000567297 0.000356553 13 1 -0.000387411 -0.000633188 -0.000067870 14 6 0.000500424 0.000557474 -0.000279154 15 1 -0.000332209 -0.000529492 -0.000123905 16 1 -0.000028973 0.000852051 0.000445411 17 1 0.000682955 -0.000193884 0.000367054 18 8 0.001534101 -0.000237147 0.003358392 19 8 -0.003480701 0.000987136 -0.002762524 20 1 0.002083904 -0.001947875 0.000520226 21 8 0.000048819 -0.001308487 0.002848169 22 8 -0.002511584 0.002347915 -0.002386394 23 1 0.001596925 -0.001644638 0.001609717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480701 RMS 0.001148743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005449316 RMS 0.000889178 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= 7.95D-05 DEPred=-3.24D-04 R=-2.46D-01 Trust test=-2.46D-01 RLast= 1.96D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00298 0.00336 0.00371 0.00475 0.00792 Eigenvalues --- 0.00825 0.00875 0.00950 0.00960 0.02638 Eigenvalues --- 0.04012 0.04483 0.05410 0.05533 0.05581 Eigenvalues --- 0.05680 0.05703 0.05895 0.06893 0.07132 Eigenvalues --- 0.07332 0.08391 0.14712 0.15589 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16069 0.16490 Eigenvalues --- 0.17196 0.18525 0.19868 0.21960 0.23552 Eigenvalues --- 0.26921 0.27984 0.29256 0.29270 0.31548 Eigenvalues --- 0.33288 0.33383 0.33970 0.34003 0.34044 Eigenvalues --- 0.34070 0.34231 0.34303 0.34344 0.34404 Eigenvalues --- 0.34468 0.35044 0.35898 0.37024 0.37285 Eigenvalues --- 0.37488 0.51790 0.53634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.82977299D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44740 0.55260 Iteration 1 RMS(Cart)= 0.05640737 RMS(Int)= 0.00088886 Iteration 2 RMS(Cart)= 0.00134743 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05492 0.00103 0.00036 0.00137 0.00173 2.05665 R2 2.05472 0.00100 0.00116 0.00048 0.00163 2.05636 R3 2.05944 0.00057 0.00018 0.00100 0.00118 2.06062 R4 2.87406 -0.00003 -0.00337 0.00449 0.00112 2.87518 R5 2.91318 0.00029 -0.00463 0.00665 0.00202 2.91521 R6 2.87472 0.00024 -0.00159 0.00293 0.00134 2.87606 R7 2.73205 -0.00075 0.00154 -0.00198 -0.00044 2.73161 R8 2.06493 0.00114 -0.00009 0.00194 0.00185 2.06678 R9 2.80525 0.00002 -0.00313 0.00412 0.00098 2.80623 R10 2.71496 0.00089 0.00447 -0.00307 0.00139 2.71636 R11 2.04292 0.00054 0.00059 0.00048 0.00107 2.04399 R12 2.79794 0.00078 -0.00030 0.00215 0.00185 2.79979 R13 2.06037 0.00083 0.00050 0.00102 0.00152 2.06189 R14 2.07047 0.00074 0.00031 0.00118 0.00149 2.07195 R15 2.05758 0.00074 0.00063 0.00078 0.00141 2.05899 R16 2.05469 0.00057 0.00089 0.00024 0.00113 2.05581 R17 2.05296 0.00094 0.00057 0.00103 0.00160 2.05456 R18 2.05597 0.00076 0.00037 0.00104 0.00141 2.05738 R19 2.68817 0.00161 0.01053 -0.00834 0.00218 2.69035 R20 1.81333 0.00252 0.00152 0.00140 0.00292 1.81625 R21 2.68471 0.00043 0.00792 -0.00683 0.00109 2.68580 R22 1.82166 0.00214 0.00209 0.00024 0.00234 1.82399 A1 1.88531 0.00008 0.00198 -0.00178 0.00019 1.88551 A2 1.90404 0.00002 0.00014 -0.00078 -0.00064 1.90340 A3 1.94441 -0.00006 -0.00126 0.00110 -0.00016 1.94426 A4 1.88784 0.00015 0.00159 -0.00121 0.00038 1.88821 A5 1.92301 -0.00002 -0.00177 0.00249 0.00072 1.92373 A6 1.91802 -0.00016 -0.00054 0.00007 -0.00047 1.91754 A7 1.94261 -0.00043 -0.00017 -0.00062 -0.00078 1.94183 A8 1.94607 0.00090 0.00240 0.00000 0.00240 1.94847 A9 1.93133 -0.00076 -0.00121 -0.00258 -0.00379 1.92754 A10 1.95997 -0.00026 0.00061 0.00017 0.00078 1.96075 A11 1.90067 0.00079 -0.00088 0.00344 0.00256 1.90323 A12 1.77624 -0.00023 -0.00095 -0.00035 -0.00130 1.77495 A13 1.89166 0.00003 0.00322 -0.00161 0.00160 1.89326 A14 1.99517 0.00004 -0.00191 0.00058 -0.00130 1.99388 A15 1.93831 0.00015 -0.00383 0.00371 -0.00010 1.93821 A16 1.91331 -0.00013 0.00417 -0.00514 -0.00097 1.91233 A17 1.85682 0.00072 0.00336 0.00117 0.00450 1.86132 A18 1.86369 -0.00077 -0.00469 0.00129 -0.00336 1.86033 A19 2.08576 0.00022 -0.00074 0.00135 0.00061 2.08637 A20 2.09870 -0.00030 0.00023 -0.00039 -0.00016 2.09854 A21 2.07361 0.00009 -0.00008 0.00025 0.00017 2.07378 A22 1.94311 0.00019 0.00053 0.00007 0.00060 1.94371 A23 1.93549 0.00011 -0.00014 0.00075 0.00061 1.93611 A24 1.95033 -0.00021 -0.00199 0.00159 -0.00040 1.94993 A25 1.85946 -0.00013 0.00088 -0.00140 -0.00052 1.85894 A26 1.89983 -0.00001 0.00016 -0.00042 -0.00026 1.89957 A27 1.87188 0.00005 0.00070 -0.00078 -0.00008 1.87181 A28 1.92580 -0.00027 -0.00245 0.00194 -0.00051 1.92529 A29 1.93248 -0.00021 -0.00081 0.00066 -0.00015 1.93234 A30 1.91673 0.00032 -0.00011 0.00113 0.00101 1.91775 A31 1.89158 0.00028 0.00141 -0.00099 0.00043 1.89201 A32 1.88903 -0.00001 0.00087 -0.00092 -0.00005 1.88898 A33 1.90746 -0.00010 0.00117 -0.00192 -0.00076 1.90671 A34 1.93847 -0.00545 -0.01361 0.00464 -0.00897 1.92950 A35 1.78055 -0.00256 -0.01646 0.00965 -0.00681 1.77374 A36 1.92505 -0.00047 -0.00897 0.00682 -0.00215 1.92290 A37 1.79613 -0.00311 -0.01611 0.00794 -0.00817 1.78796 D1 0.89467 0.00018 0.00813 -0.00327 0.00486 0.89953 D2 3.09819 0.00020 0.01068 -0.00353 0.00714 3.10533 D3 -1.22132 -0.00001 0.01018 -0.00546 0.00472 -1.21660 D4 -1.19753 0.00013 0.00764 -0.00340 0.00424 -1.19329 D5 1.00598 0.00015 0.01019 -0.00366 0.00653 1.01251 D6 2.96966 -0.00006 0.00969 -0.00559 0.00411 2.97376 D7 3.00709 0.00005 0.00711 -0.00349 0.00363 3.01071 D8 -1.07259 0.00007 0.00966 -0.00375 0.00591 -1.06668 D9 0.89109 -0.00014 0.00917 -0.00567 0.00349 0.89458 D10 -1.08814 0.00030 -0.02747 -0.03495 -0.06241 -1.15055 D11 1.05135 0.00019 -0.02096 -0.04240 -0.06336 0.98799 D12 -3.12183 -0.00067 -0.03127 -0.03749 -0.06877 3.09259 D13 2.99922 -0.00036 -0.03102 -0.03459 -0.06560 2.93362 D14 -1.14448 -0.00047 -0.02451 -0.04205 -0.06655 -1.21103 D15 0.96553 -0.00133 -0.03482 -0.03713 -0.07196 0.89357 D16 1.04568 -0.00040 -0.02969 -0.03625 -0.06594 0.97974 D17 -3.09802 -0.00051 -0.02318 -0.04371 -0.06689 3.11828 D18 -0.98801 -0.00137 -0.03349 -0.03880 -0.07230 -1.06031 D19 -1.07280 -0.00013 0.00392 -0.00119 0.00274 -1.07007 D20 3.11623 -0.00016 0.00427 -0.00164 0.00262 3.11885 D21 1.00816 -0.00010 0.00341 -0.00041 0.00300 1.01116 D22 1.12114 -0.00019 0.00609 -0.00188 0.00420 1.12534 D23 -0.97301 -0.00023 0.00643 -0.00234 0.00409 -0.96892 D24 -3.08108 -0.00017 0.00557 -0.00111 0.00447 -3.07661 D25 -3.13221 0.00048 0.00480 0.00200 0.00680 -3.12541 D26 1.05682 0.00045 0.00514 0.00155 0.00669 1.06351 D27 -1.05125 0.00051 0.00428 0.00278 0.00706 -1.04419 D28 1.01099 -0.00123 -0.01485 -0.02097 -0.03582 0.97517 D29 -1.12963 -0.00073 -0.01327 -0.02083 -0.03410 -1.16373 D30 3.08094 -0.00065 -0.01312 -0.02230 -0.03542 3.04553 D31 0.47681 -0.00026 0.00542 -0.01605 -0.01063 0.46618 D32 -2.90652 -0.00021 0.00267 -0.01029 -0.00763 -2.91415 D33 2.60448 -0.00028 0.01143 -0.02162 -0.01019 2.59429 D34 -0.77885 -0.00024 0.00868 -0.01586 -0.00718 -0.78604 D35 -1.67403 0.00009 0.01492 -0.02212 -0.00719 -1.68122 D36 1.22582 0.00014 0.01217 -0.01636 -0.00418 1.22164 D37 1.50563 0.00035 -0.00017 0.02007 0.01992 1.52555 D38 -0.54935 -0.00019 -0.00394 0.01933 0.01539 -0.53397 D39 -2.59177 -0.00003 -0.00809 0.02405 0.01595 -2.57583 D40 0.64985 0.00003 -0.00259 0.00430 0.00171 0.65156 D41 -1.41730 0.00001 -0.00395 0.00552 0.00157 -1.41572 D42 2.77837 0.00001 -0.00342 0.00494 0.00152 2.77989 D43 -2.73182 0.00010 -0.00542 0.01018 0.00476 -2.72706 D44 1.48422 0.00007 -0.00678 0.01139 0.00462 1.48884 D45 -0.60330 0.00007 -0.00625 0.01081 0.00457 -0.59873 D46 -1.90240 0.00055 -0.00273 0.06374 0.06101 -1.84138 D47 -1.27012 -0.00101 -0.02667 0.04415 0.01748 -1.25264 Item Value Threshold Converged? Maximum Force 0.005449 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.238712 0.001800 NO RMS Displacement 0.056403 0.001200 NO Predicted change in Energy=-2.988526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.862318 -1.560545 -1.741896 2 6 0 0.954348 -1.833356 -0.692339 3 1 0 0.226239 -2.614272 -0.482198 4 1 0 1.950483 -2.240520 -0.516330 5 6 0 0.717569 -0.635493 0.215386 6 6 0 -0.604053 0.079028 -0.134720 7 1 0 -0.508989 0.513602 -1.133856 8 6 0 -1.802309 -0.796725 -0.085192 9 1 0 -1.803147 -1.663237 0.562176 10 6 0 -3.085451 -0.339143 -0.667647 11 1 0 -2.924980 0.233732 -1.582288 12 1 0 -3.616248 0.323604 0.026025 13 1 0 -3.749149 -1.174735 -0.887773 14 6 0 0.794774 -1.021454 1.685553 15 1 0 0.027848 -1.755221 1.924119 16 1 0 0.646289 -0.151084 2.319959 17 1 0 1.766614 -1.461818 1.902144 18 8 0 1.807724 0.306971 0.102186 19 8 0 1.988375 0.701710 -1.253688 20 1 0 2.784192 0.218262 -1.491808 21 8 0 -0.855625 1.170116 0.766644 22 8 0 -0.229327 2.353717 0.290374 23 1 0 0.705680 2.171086 0.445438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088332 0.000000 3 H 1.761186 1.088178 0.000000 4 H 1.774396 1.090434 1.764617 0.000000 5 C 2.169706 1.521481 2.154900 2.152114 0.000000 6 C 2.724235 2.529183 2.839717 3.471539 1.542660 7 H 2.559742 2.800805 3.278539 3.743732 2.155300 8 C 3.229291 3.007056 2.752472 4.043992 2.542858 9 H 3.524769 3.034226 2.472568 3.947932 2.744181 10 C 4.269744 4.307350 4.022176 5.385050 3.915423 11 H 4.193868 4.484869 4.387654 5.570308 4.153956 12 H 5.170408 5.104790 4.863550 6.152835 4.442713 13 H 4.705741 4.753405 4.247408 5.810307 4.632420 14 C 3.470243 2.517741 2.749445 2.769490 1.521945 15 H 3.764825 2.776753 2.562751 3.144492 2.156217 16 H 4.304871 3.463940 3.754440 3.756487 2.160778 17 H 3.755866 2.743931 3.063657 2.547391 2.151386 18 O 2.789632 2.437319 3.372872 2.625386 1.445508 19 O 2.573742 2.794797 3.833544 3.033455 2.358229 20 H 2.630645 2.862973 3.947870 2.773487 2.813243 21 O 4.086637 3.798089 4.129362 4.599206 2.457447 22 O 4.543485 4.460762 5.048300 5.148724 3.136498 23 H 4.328282 4.170363 4.897961 4.683673 2.816017 6 7 8 9 10 6 C 0.000000 7 H 1.093693 0.000000 8 C 1.484995 2.118804 0.000000 9 H 2.226876 3.047950 1.081633 0.000000 10 C 2.572200 2.753668 1.481584 2.215850 0.000000 11 H 2.739724 2.473142 2.136241 3.075016 1.091103 12 H 3.026380 3.322120 2.134920 2.742687 1.096430 13 H 3.468521 3.661923 2.139443 2.475461 1.089570 14 C 2.545814 3.464861 3.151330 2.902251 4.589035 15 H 2.828884 3.845382 2.881930 2.283833 4.291289 16 H 2.764373 3.702069 3.492454 3.372854 4.784040 17 H 3.484693 4.277611 4.138727 3.818283 5.604174 18 O 2.434082 2.633943 3.779629 4.139047 4.995325 19 O 2.891455 2.507304 4.240280 4.823483 5.212537 20 H 3.652571 3.325717 4.903545 5.366802 5.953373 21 O 1.437435 2.040359 2.343138 2.994578 3.050767 22 O 2.344214 2.343644 3.541272 4.322813 4.040637 23 H 2.535487 2.591687 3.921667 4.583653 4.681120 11 12 13 14 15 11 H 0.000000 12 H 1.752883 0.000000 13 H 1.773523 1.760031 0.000000 14 C 5.107920 4.901054 5.224245 0.000000 15 H 4.997001 4.604749 4.744408 1.087890 0.000000 16 H 5.303732 4.863814 5.536902 1.087227 1.764203 17 H 6.084999 5.973505 6.187867 1.088718 1.763484 18 O 5.024073 5.424533 5.835607 2.301702 3.277200 19 O 4.946518 5.761288 6.047655 3.610141 4.469747 20 H 5.709909 6.578795 6.707446 3.948455 4.812548 21 O 3.267495 2.980963 4.075279 2.893300 3.267701 22 O 3.907396 3.957585 5.121245 3.793031 4.429293 23 H 4.587669 4.718916 5.728654 3.426095 4.249922 16 17 18 19 20 16 H 0.000000 17 H 1.774182 0.000000 18 O 2.545048 2.523917 0.000000 19 O 3.911446 3.832664 1.423674 0.000000 20 H 4.385956 3.921357 1.871409 0.961118 0.000000 21 O 2.532608 3.884916 2.877491 3.519870 4.388040 22 O 3.340651 4.597814 2.893815 3.167248 4.100931 23 H 2.984934 4.055313 2.192543 2.586774 3.447702 21 22 23 21 O 0.000000 22 O 1.421265 0.000000 23 H 1.882230 0.965214 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.891138 -1.613514 -1.683039 2 6 0 0.991331 -1.839304 -0.623112 3 1 0 0.279982 -2.625280 -0.377438 4 1 0 1.996071 -2.218089 -0.433201 5 6 0 0.732137 -0.608863 0.233473 6 6 0 -0.604777 0.062833 -0.142405 7 1 0 -0.521126 0.456190 -1.159478 8 6 0 -1.784609 -0.834363 -0.051591 9 1 0 -1.766014 -1.672268 0.632147 10 6 0 -3.078326 -0.428455 -0.648774 11 1 0 -2.931925 0.107996 -1.587545 12 1 0 -3.620971 0.252306 0.017755 13 1 0 -3.725201 -1.286105 -0.830854 14 6 0 0.820866 -0.930012 1.718501 15 1 0 0.069806 -1.668473 1.990692 16 1 0 0.656028 -0.036563 2.315693 17 1 0 1.802099 -1.340725 1.950453 18 8 0 1.802363 0.350037 0.076559 19 8 0 1.971532 0.690118 -1.295510 20 1 0 2.776557 0.213341 -1.515431 21 8 0 -0.876576 1.186044 0.712428 22 8 0 -0.275963 2.360802 0.184030 23 1 0 0.662984 2.204149 0.343640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5746700 1.0711826 0.8683513 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 616.0751858187 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 = 616.0595582082 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.35D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.026333 -0.000593 -0.014255 Ang= 3.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -537.156200936 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000097706 0.000053137 -0.000250342 2 6 -0.000237384 0.000206606 0.000075273 3 1 -0.000024528 -0.000218544 0.000029384 4 1 0.000290660 -0.000053537 0.000117311 5 6 -0.000513135 -0.000535930 0.000075428 6 6 -0.000102747 -0.000363916 -0.000516175 7 1 0.000340866 -0.000028599 -0.000382391 8 6 0.000153140 -0.000021161 0.000278207 9 1 0.000145733 -0.000380092 0.000085197 10 6 0.000059320 0.000174854 0.000287936 11 1 0.000022450 0.000140400 -0.000287543 12 1 -0.000094213 0.000217565 0.000079284 13 1 -0.000064555 -0.000248644 -0.000011289 14 6 0.000006596 0.000104696 -0.000247844 15 1 -0.000586246 -0.000147727 -0.000057885 16 1 -0.000023118 0.000185249 0.000091422 17 1 0.000236799 -0.000086443 -0.000039313 18 8 0.000149800 0.000809798 0.001279873 19 8 -0.001619977 0.001273864 -0.000988467 20 1 0.000910642 -0.000600891 0.000114878 21 8 -0.000198206 -0.001087150 0.001162969 22 8 0.000032761 0.001186070 -0.001729502 23 1 0.001213047 -0.000579604 0.000833591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729502 RMS 0.000551024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407355 RMS 0.000571372 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.40D-04 DEPred=-2.99D-04 R= 4.69D-01 Trust test= 4.69D-01 RLast= 2.25D-01 DXMaxT set to 1.26D-01 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00326 0.00359 0.00393 0.00464 0.00753 Eigenvalues --- 0.00807 0.00875 0.00953 0.01602 0.02743 Eigenvalues --- 0.04072 0.04564 0.05499 0.05533 0.05595 Eigenvalues --- 0.05675 0.05703 0.05911 0.07131 0.07323 Eigenvalues --- 0.07554 0.09015 0.15473 0.15603 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16058 0.16257 0.16643 Eigenvalues --- 0.17187 0.19230 0.20632 0.21857 0.25059 Eigenvalues --- 0.26954 0.28267 0.28993 0.29616 0.31509 Eigenvalues --- 0.33283 0.33355 0.33967 0.34026 0.34060 Eigenvalues --- 0.34077 0.34238 0.34323 0.34344 0.34423 Eigenvalues --- 0.34470 0.35065 0.35389 0.37035 0.37392 Eigenvalues --- 0.37980 0.51967 0.53168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.71815874D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37490 0.27356 0.35155 Iteration 1 RMS(Cart)= 0.02220638 RMS(Int)= 0.00024005 Iteration 2 RMS(Cart)= 0.00028638 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 0.00026 -0.00085 0.00160 0.00075 2.05740 R2 2.05636 0.00018 -0.00028 0.00103 0.00075 2.05710 R3 2.06062 0.00030 -0.00062 0.00129 0.00067 2.06129 R4 2.87518 0.00002 -0.00284 0.00295 0.00010 2.87529 R5 2.91521 -0.00170 -0.00421 0.00238 -0.00183 2.91338 R6 2.87606 -0.00028 -0.00185 0.00185 0.00000 2.87606 R7 2.73161 0.00051 0.00126 -0.00053 0.00073 2.73234 R8 2.06678 0.00037 -0.00122 0.00203 0.00081 2.06759 R9 2.80623 -0.00010 -0.00261 0.00254 -0.00007 2.80617 R10 2.71636 -0.00038 0.00197 -0.00127 0.00070 2.71706 R11 2.04399 0.00036 -0.00030 0.00102 0.00072 2.04471 R12 2.79979 0.00013 -0.00135 0.00202 0.00067 2.80046 R13 2.06189 0.00032 -0.00063 0.00142 0.00079 2.06268 R14 2.07195 0.00023 -0.00073 0.00143 0.00069 2.07265 R15 2.05899 0.00023 -0.00048 0.00119 0.00071 2.05970 R16 2.05581 0.00050 -0.00014 0.00107 0.00092 2.05674 R17 2.05456 0.00021 -0.00064 0.00133 0.00069 2.05525 R18 2.05738 0.00024 -0.00065 0.00132 0.00067 2.05805 R19 2.69035 0.00093 0.00533 -0.00250 0.00284 2.69319 R20 1.81625 0.00103 -0.00086 0.00250 0.00164 1.81789 R21 2.68580 0.00136 0.00436 -0.00163 0.00272 2.68852 R22 1.82399 0.00142 -0.00013 0.00191 0.00178 1.82577 A1 1.88551 -0.00005 0.00114 -0.00088 0.00026 1.88576 A2 1.90340 0.00008 0.00049 -0.00053 -0.00004 1.90336 A3 1.94426 0.00001 -0.00070 0.00061 -0.00009 1.94417 A4 1.88821 -0.00003 0.00078 -0.00072 0.00006 1.88827 A5 1.92373 0.00015 -0.00158 0.00194 0.00037 1.92410 A6 1.91754 -0.00016 -0.00005 -0.00049 -0.00054 1.91701 A7 1.94183 0.00040 0.00038 0.00029 0.00067 1.94250 A8 1.94847 -0.00035 0.00003 0.00148 0.00151 1.94998 A9 1.92754 0.00059 0.00160 -0.00060 0.00099 1.92854 A10 1.96075 0.00015 -0.00010 0.00040 0.00030 1.96105 A11 1.90323 -0.00117 -0.00216 -0.00174 -0.00390 1.89934 A12 1.77495 0.00035 0.00021 0.00002 0.00022 1.77517 A13 1.89326 -0.00031 0.00104 -0.00180 -0.00076 1.89250 A14 1.99388 0.00083 -0.00041 0.00164 0.00126 1.99513 A15 1.93821 -0.00165 -0.00238 -0.00147 -0.00384 1.93437 A16 1.91233 0.00006 0.00326 -0.00073 0.00254 1.91487 A17 1.86132 0.00022 -0.00068 0.00110 0.00041 1.86173 A18 1.86033 0.00082 -0.00088 0.00128 0.00042 1.86075 A19 2.08637 0.00000 -0.00085 0.00073 -0.00012 2.08625 A20 2.09854 -0.00018 0.00024 -0.00049 -0.00024 2.09830 A21 2.07378 0.00018 -0.00016 0.00038 0.00023 2.07401 A22 1.94371 0.00004 -0.00004 0.00030 0.00027 1.94398 A23 1.93611 0.00009 -0.00047 0.00087 0.00040 1.93650 A24 1.94993 -0.00017 -0.00101 0.00035 -0.00066 1.94927 A25 1.85894 -0.00005 0.00089 -0.00100 -0.00011 1.85883 A26 1.89957 0.00003 0.00026 -0.00035 -0.00009 1.89949 A27 1.87181 0.00007 0.00049 -0.00028 0.00022 1.87202 A28 1.92529 -0.00033 -0.00124 0.00012 -0.00112 1.92418 A29 1.93234 0.00000 -0.00042 0.00030 -0.00012 1.93222 A30 1.91775 -0.00004 -0.00071 0.00101 0.00031 1.91805 A31 1.89201 0.00008 0.00063 -0.00058 0.00005 1.89206 A32 1.88898 0.00024 0.00058 0.00014 0.00073 1.88971 A33 1.90671 0.00006 0.00121 -0.00104 0.00017 1.90688 A34 1.92950 -0.00081 -0.00305 -0.00141 -0.00446 1.92503 A35 1.77374 -0.00068 -0.00621 0.00140 -0.00482 1.76892 A36 1.92290 -0.00241 -0.00436 -0.00046 -0.00482 1.91807 A37 1.78796 -0.00099 -0.00514 -0.00045 -0.00559 1.78237 D1 0.89953 -0.00037 0.00214 -0.00479 -0.00266 0.89687 D2 3.10533 -0.00013 0.00233 -0.00289 -0.00056 3.10476 D3 -1.21660 0.00044 0.00353 -0.00238 0.00115 -1.21546 D4 -1.19329 -0.00041 0.00221 -0.00538 -0.00317 -1.19646 D5 1.01251 -0.00018 0.00240 -0.00347 -0.00107 1.01144 D6 2.97376 0.00040 0.00360 -0.00296 0.00064 2.97440 D7 3.01071 -0.00037 0.00226 -0.00538 -0.00313 3.00759 D8 -1.06668 -0.00014 0.00245 -0.00348 -0.00103 -1.06771 D9 0.89458 0.00044 0.00365 -0.00297 0.00068 0.89526 D10 -1.15055 -0.00022 0.02154 0.00511 0.02665 -1.12390 D11 0.98799 0.00020 0.02627 0.00395 0.03023 1.01822 D12 3.09259 0.00064 0.02309 0.00570 0.02879 3.12138 D13 2.93362 -0.00018 0.02128 0.00260 0.02388 2.95750 D14 -1.21103 0.00024 0.02601 0.00144 0.02745 -1.18358 D15 0.89357 0.00067 0.02283 0.00319 0.02601 0.91958 D16 0.97974 -0.00001 0.02233 0.00338 0.02571 1.00545 D17 3.11828 0.00042 0.02706 0.00222 0.02928 -3.13563 D18 -1.06031 0.00085 0.02389 0.00396 0.02785 -1.03247 D19 -1.07007 0.00000 0.00079 -0.00555 -0.00476 -1.07483 D20 3.11885 0.00012 0.00107 -0.00510 -0.00403 3.11483 D21 1.01116 0.00007 0.00030 -0.00466 -0.00436 1.00679 D22 1.12534 0.00037 0.00124 -0.00367 -0.00243 1.12292 D23 -0.96892 0.00049 0.00153 -0.00323 -0.00170 -0.97061 D24 -3.07661 0.00044 0.00075 -0.00278 -0.00203 -3.07865 D25 -3.12541 -0.00073 -0.00120 -0.00551 -0.00671 -3.13212 D26 1.06351 -0.00061 -0.00091 -0.00507 -0.00598 1.05753 D27 -1.04419 -0.00066 -0.00169 -0.00462 -0.00631 -1.05050 D28 0.97517 0.00051 0.01295 -0.00275 0.01020 0.98537 D29 -1.16373 0.00040 0.01287 -0.00157 0.01130 -1.15243 D30 3.04553 0.00055 0.01379 -0.00130 0.01250 3.05802 D31 0.46618 -0.00048 0.01010 -0.01577 -0.00568 0.46050 D32 -2.91415 -0.00050 0.00647 -0.01275 -0.00629 -2.92044 D33 2.59429 -0.00025 0.01364 -0.01751 -0.00387 2.59042 D34 -0.78604 -0.00027 0.01001 -0.01449 -0.00448 -0.79052 D35 -1.68122 0.00048 0.01399 -0.01590 -0.00191 -1.68313 D36 1.22164 0.00046 0.01036 -0.01288 -0.00252 1.21912 D37 1.52555 -0.00133 -0.01256 -0.00914 -0.02170 1.50385 D38 -0.53397 -0.00019 -0.01212 -0.00683 -0.01895 -0.55292 D39 -2.57583 -0.00078 -0.01511 -0.00716 -0.02228 -2.59811 D40 0.65156 0.00009 -0.00272 0.00496 0.00224 0.65380 D41 -1.41572 0.00007 -0.00349 0.00545 0.00195 -1.41377 D42 2.77989 0.00003 -0.00313 0.00498 0.00185 2.78174 D43 -2.72706 0.00005 -0.00642 0.00801 0.00159 -2.72547 D44 1.48884 0.00003 -0.00720 0.00849 0.00130 1.49014 D45 -0.59873 -0.00001 -0.00683 0.00802 0.00120 -0.59754 D46 -1.84138 -0.00014 -0.03988 0.04599 0.00612 -1.83526 D47 -1.25264 -0.00078 -0.02789 -0.00309 -0.03099 -1.28363 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.074301 0.001800 NO RMS Displacement 0.022146 0.001200 NO Predicted change in Energy=-1.151086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.882732 -1.549777 -1.747238 2 6 0 0.967081 -1.828494 -0.698174 3 1 0 0.242084 -2.615718 -0.499059 4 1 0 1.964641 -2.230150 -0.515518 5 6 0 0.714953 -0.637477 0.214505 6 6 0 -0.604919 0.073692 -0.144656 7 1 0 -0.509817 0.491769 -1.151270 8 6 0 -1.806593 -0.795916 -0.074904 9 1 0 -1.806932 -1.653268 0.585176 10 6 0 -3.091786 -0.340359 -0.655330 11 1 0 -2.935158 0.217347 -1.580452 12 1 0 -3.614488 0.336238 0.031665 13 1 0 -3.761202 -1.176403 -0.857547 14 6 0 0.780124 -1.029742 1.683587 15 1 0 0.011294 -1.765655 1.911406 16 1 0 0.624513 -0.162061 2.320589 17 1 0 1.750948 -1.469829 1.906980 18 8 0 1.799247 0.313993 0.116452 19 8 0 1.975068 0.725426 -1.236668 20 1 0 2.771736 0.243769 -1.479039 21 8 0 -0.846600 1.180626 0.740537 22 8 0 -0.190009 2.344104 0.251355 23 1 0 0.736259 2.152104 0.447872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088730 0.000000 3 H 1.761991 1.088573 0.000000 4 H 1.774984 1.090788 1.765259 0.000000 5 C 2.169994 1.521536 2.155508 2.152037 0.000000 6 C 2.723421 2.529007 2.841820 3.471003 1.541693 7 H 2.542102 2.787498 3.263007 3.733091 2.154205 8 C 3.255377 3.024558 2.772844 4.058741 2.543041 9 H 3.561623 3.061509 2.510048 3.971031 2.743926 10 C 4.295549 4.323283 4.039352 5.399843 3.916139 11 H 4.210325 4.493479 4.392100 5.579638 4.156430 12 H 5.191006 5.119522 4.885577 6.165423 4.441352 13 H 4.743109 4.775697 4.269244 5.832037 4.634189 14 C 3.471530 2.519076 2.751136 2.771303 1.521947 15 H 3.767185 2.779818 2.566362 3.149807 2.155782 16 H 4.305769 3.465152 3.757273 3.757185 2.160970 17 H 3.756793 2.744069 3.062475 2.547989 2.151875 18 O 2.790516 2.438517 3.374436 2.626672 1.445892 19 O 2.574961 2.797949 3.835433 3.042300 2.356119 20 H 2.618602 2.856712 3.941595 2.774896 2.806251 21 O 4.078568 3.796595 4.139331 4.595013 2.453702 22 O 4.506379 4.432949 5.034844 5.114138 3.116109 23 H 4.306261 4.148717 4.886001 4.652009 2.799406 6 7 8 9 10 6 C 0.000000 7 H 1.094123 0.000000 8 C 1.484960 2.120926 0.000000 9 H 2.227080 3.049416 1.082016 0.000000 10 C 2.572301 2.757708 1.481939 2.216627 0.000000 11 H 2.740833 2.478262 2.137062 3.076043 1.091522 12 H 3.026141 3.326035 2.135793 2.744407 1.096797 13 H 3.468873 3.666139 2.139579 2.475485 1.089945 14 C 2.545267 3.466318 3.136571 2.878915 4.575748 15 H 2.826713 3.840248 2.861911 2.253322 4.271850 16 H 2.764872 3.710526 3.471374 3.338754 4.764321 17 H 3.484505 4.279231 4.127726 3.799911 5.594032 18 O 2.430212 2.640170 3.777645 4.134531 4.994599 19 O 2.876383 2.497307 4.238530 4.825021 5.210265 20 H 3.634735 3.307194 4.900372 5.368793 5.949840 21 O 1.437804 2.041294 2.343769 2.996220 3.050033 22 O 2.341740 2.345374 3.546761 4.324912 4.055703 23 H 2.543549 2.620434 3.928131 4.579031 4.699292 11 12 13 14 15 11 H 0.000000 12 H 1.753438 0.000000 13 H 1.774114 1.760769 0.000000 14 C 5.100246 4.889516 5.206008 0.000000 15 H 4.980658 4.593221 4.716572 1.088379 0.000000 16 H 5.294651 4.843202 5.510349 1.087592 1.764931 17 H 6.080159 5.963773 6.173533 1.089073 1.764633 18 O 5.030250 5.414445 5.838540 2.302205 3.277739 19 O 4.948399 5.744848 6.055203 3.610595 4.469034 20 H 5.707857 6.563128 6.714345 3.948487 4.811751 21 O 3.267564 2.979379 4.074846 2.901948 3.284431 22 O 3.926125 3.975783 5.135860 3.791475 4.436937 23 H 4.619165 4.732821 5.745453 3.413658 4.244566 16 17 18 19 20 16 H 0.000000 17 H 1.774876 0.000000 18 O 2.542606 2.527913 0.000000 19 O 3.907136 3.840820 1.425175 0.000000 20 H 4.383199 3.929828 1.869828 0.961986 0.000000 21 O 2.542350 3.890084 2.853250 3.475394 4.347019 22 O 3.350528 4.588517 2.845467 3.085756 4.022139 23 H 2.979079 4.034474 2.149054 2.531351 3.390855 21 22 23 21 O 0.000000 22 O 1.422706 0.000000 23 H 1.880123 0.966154 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.885257 -1.580942 -1.721248 2 6 0 0.975830 -1.836625 -0.666850 3 1 0 0.256805 -2.624039 -0.447824 4 1 0 1.976738 -2.227889 -0.479999 5 6 0 0.719816 -0.628010 0.221283 6 6 0 -0.606146 0.066854 -0.147237 7 1 0 -0.518000 0.463919 -1.162951 8 6 0 -1.801844 -0.808741 -0.053713 9 1 0 -1.793836 -1.651772 0.624515 10 6 0 -3.092399 -0.373933 -0.638139 11 1 0 -2.943293 0.164863 -1.575628 12 1 0 -3.616588 0.313834 0.036522 13 1 0 -3.757218 -1.218377 -0.819551 14 6 0 0.793718 -0.988358 1.698107 15 1 0 0.030649 -1.724140 1.944925 16 1 0 0.635158 -0.108273 2.317111 17 1 0 1.768311 -1.417344 1.926621 18 8 0 1.797486 0.328070 0.098227 19 8 0 1.964934 0.711602 -1.264119 20 1 0 2.763686 0.229985 -1.499613 21 8 0 -0.851282 1.190887 0.715167 22 8 0 -0.204326 2.347822 0.198408 23 1 0 0.723988 2.166001 0.394951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5825409 1.0772742 0.8701367 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 616.9049465551 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 = 616.8893404594 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.36D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.009334 -0.000171 0.007441 Ang= -1.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -537.156324641 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000106514 -0.000007601 0.000006970 2 6 -0.000041033 0.000142315 0.000152686 3 1 0.000002946 -0.000000805 0.000021417 4 1 0.000059904 -0.000059864 0.000054834 5 6 -0.000479075 -0.000271402 0.000363458 6 6 -0.000138214 0.000073296 -0.000084928 7 1 0.000077758 -0.000095665 -0.000044208 8 6 0.000088866 0.000041374 0.000212735 9 1 0.000096748 -0.000176875 -0.000204487 10 6 -0.000002799 0.000072806 0.000182306 11 1 0.000021073 0.000002226 -0.000047349 12 1 0.000062598 0.000052839 -0.000050779 13 1 0.000043228 -0.000029080 0.000029741 14 6 -0.000055901 -0.000135291 -0.000187008 15 1 -0.000116327 -0.000012385 -0.000005846 16 1 -0.000016063 0.000041153 -0.000060307 17 1 0.000014894 0.000009114 -0.000017473 18 8 0.000153301 0.000037557 0.000127279 19 8 0.000086903 0.000200507 -0.000374030 20 1 0.000288683 0.000103280 -0.000130783 21 8 -0.000286149 -0.000643898 0.000322663 22 8 0.000001064 0.000779949 -0.000416946 23 1 0.000244110 -0.000123551 0.000150056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779949 RMS 0.000195576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866021 RMS 0.000172470 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.24D-04 DEPred=-1.15D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.1213D-01 2.9989D-01 Trust test= 1.07D+00 RLast= 1.00D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00323 0.00359 0.00422 0.00579 0.00666 Eigenvalues --- 0.00815 0.00875 0.00953 0.01588 0.02840 Eigenvalues --- 0.04222 0.04552 0.05503 0.05545 0.05598 Eigenvalues --- 0.05675 0.05704 0.05954 0.07134 0.07320 Eigenvalues --- 0.07563 0.08996 0.15500 0.15599 0.15879 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16054 0.16226 0.16382 Eigenvalues --- 0.17207 0.19143 0.21397 0.21982 0.25438 Eigenvalues --- 0.27023 0.28623 0.29357 0.29943 0.33102 Eigenvalues --- 0.33298 0.33533 0.33970 0.33980 0.34043 Eigenvalues --- 0.34126 0.34265 0.34311 0.34340 0.34434 Eigenvalues --- 0.34726 0.35181 0.35888 0.37088 0.37688 Eigenvalues --- 0.40809 0.51483 0.52458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.72169220D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.64551 0.07174 0.10888 0.17387 Iteration 1 RMS(Cart)= 0.00903453 RMS(Int)= 0.00014932 Iteration 2 RMS(Cart)= 0.00014236 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 0.00000 -0.00064 0.00093 0.00029 2.05769 R2 2.05710 0.00000 -0.00036 0.00063 0.00026 2.05737 R3 2.06129 0.00009 -0.00051 0.00091 0.00040 2.06169 R4 2.87529 -0.00021 -0.00141 0.00109 -0.00033 2.87496 R5 2.91338 -0.00021 -0.00138 0.00074 -0.00064 2.91273 R6 2.87606 -0.00024 -0.00088 0.00040 -0.00048 2.87558 R7 2.73234 0.00065 0.00035 0.00080 0.00115 2.73349 R8 2.06759 0.00001 -0.00084 0.00121 0.00037 2.06796 R9 2.80617 -0.00022 -0.00124 0.00090 -0.00034 2.80582 R10 2.71706 0.00005 0.00076 -0.00066 0.00011 2.71716 R11 2.04471 0.00002 -0.00038 0.00063 0.00026 2.04497 R12 2.80046 -0.00012 -0.00086 0.00088 0.00002 2.80048 R13 2.06268 0.00004 -0.00055 0.00092 0.00037 2.06304 R14 2.07265 -0.00003 -0.00057 0.00076 0.00019 2.07284 R15 2.05970 -0.00001 -0.00045 0.00067 0.00022 2.05992 R16 2.05674 0.00009 -0.00037 0.00081 0.00044 2.05718 R17 2.05525 0.00000 -0.00052 0.00078 0.00026 2.05552 R18 2.05805 0.00001 -0.00052 0.00078 0.00026 2.05830 R19 2.69319 0.00061 0.00169 -0.00028 0.00141 2.69460 R20 1.81789 0.00022 -0.00093 0.00176 0.00083 1.81872 R21 2.68852 0.00074 0.00122 0.00040 0.00162 2.69014 R22 1.82577 0.00029 -0.00063 0.00147 0.00084 1.82660 A1 1.88576 -0.00001 0.00048 -0.00068 -0.00021 1.88556 A2 1.90336 0.00005 0.00024 0.00027 0.00050 1.90387 A3 1.94417 -0.00001 -0.00032 0.00033 0.00001 1.94418 A4 1.88827 -0.00001 0.00037 -0.00055 -0.00017 1.88810 A5 1.92410 -0.00004 -0.00089 0.00078 -0.00012 1.92398 A6 1.91701 0.00001 0.00015 -0.00017 -0.00002 1.91699 A7 1.94250 0.00007 -0.00007 0.00002 -0.00005 1.94245 A8 1.94998 -0.00007 -0.00046 0.00003 -0.00042 1.94955 A9 1.92854 0.00001 0.00034 0.00030 0.00063 1.92917 A10 1.96105 -0.00012 -0.00013 -0.00087 -0.00100 1.96005 A11 1.89934 0.00002 0.00038 -0.00012 0.00026 1.89960 A12 1.77517 0.00009 -0.00001 0.00070 0.00069 1.77586 A13 1.89250 0.00007 0.00083 -0.00038 0.00045 1.89295 A14 1.99513 -0.00028 -0.00068 -0.00058 -0.00125 1.99388 A15 1.93437 0.00010 0.00018 -0.00077 -0.00058 1.93379 A16 1.91487 0.00010 0.00069 0.00018 0.00087 1.91573 A17 1.86173 0.00000 -0.00036 0.00155 0.00119 1.86292 A18 1.86075 0.00003 -0.00067 0.00017 -0.00050 1.86024 A19 2.08625 0.00007 -0.00036 0.00078 0.00041 2.08666 A20 2.09830 -0.00017 0.00020 -0.00073 -0.00053 2.09777 A21 2.07401 0.00010 -0.00015 0.00074 0.00059 2.07459 A22 1.94398 -0.00002 -0.00010 0.00003 -0.00007 1.94391 A23 1.93650 0.00001 -0.00036 0.00058 0.00022 1.93672 A24 1.94927 -0.00007 -0.00028 -0.00012 -0.00040 1.94887 A25 1.85883 -0.00001 0.00046 -0.00067 -0.00020 1.85863 A26 1.89949 0.00003 0.00015 -0.00010 0.00005 1.89954 A27 1.87202 0.00006 0.00016 0.00027 0.00043 1.87245 A28 1.92418 -0.00004 -0.00023 -0.00017 -0.00040 1.92378 A29 1.93222 -0.00011 -0.00017 -0.00041 -0.00058 1.93164 A30 1.91805 0.00001 -0.00043 0.00073 0.00029 1.91835 A31 1.89206 0.00004 0.00030 -0.00035 -0.00005 1.89202 A32 1.88971 0.00005 0.00003 0.00058 0.00061 1.89032 A33 1.90688 0.00005 0.00052 -0.00038 0.00014 1.90701 A34 1.92503 0.00087 -0.00016 0.00103 0.00086 1.92590 A35 1.76892 0.00027 -0.00155 0.00139 -0.00016 1.76877 A36 1.91807 0.00010 -0.00050 -0.00052 -0.00102 1.91705 A37 1.78237 -0.00019 -0.00078 -0.00165 -0.00243 1.77994 D1 0.89687 0.00003 0.00213 -0.00457 -0.00244 0.89443 D2 3.10476 -0.00013 0.00154 -0.00568 -0.00414 3.10062 D3 -1.21546 -0.00006 0.00146 -0.00463 -0.00317 -1.21863 D4 -1.19646 0.00007 0.00233 -0.00443 -0.00211 -1.19856 D5 1.01144 -0.00009 0.00174 -0.00555 -0.00381 1.00762 D6 2.97440 -0.00002 0.00166 -0.00450 -0.00284 2.97156 D7 3.00759 0.00010 0.00232 -0.00413 -0.00181 3.00577 D8 -1.06771 -0.00006 0.00173 -0.00525 -0.00352 -1.07122 D9 0.89526 0.00001 0.00166 -0.00420 -0.00254 0.89271 D10 -1.12390 -0.00004 -0.00044 -0.00072 -0.00116 -1.12506 D11 1.01822 -0.00005 0.00061 -0.00117 -0.00057 1.01765 D12 3.12138 -0.00014 -0.00060 -0.00194 -0.00254 3.11883 D13 2.95750 0.00009 0.00033 -0.00010 0.00023 2.95772 D14 -1.18358 0.00008 0.00137 -0.00055 0.00082 -1.18275 D15 0.91958 -0.00001 0.00017 -0.00132 -0.00115 0.91843 D16 1.00545 0.00003 0.00019 -0.00042 -0.00023 1.00522 D17 -3.13563 0.00002 0.00124 -0.00087 0.00037 -3.13525 D18 -1.03247 -0.00007 0.00003 -0.00164 -0.00160 -1.03407 D19 -1.07483 -0.00001 0.00215 -0.00480 -0.00265 -1.07748 D20 3.11483 0.00003 0.00203 -0.00399 -0.00197 3.11286 D21 1.00679 0.00003 0.00177 -0.00373 -0.00196 1.00484 D22 1.12292 -0.00007 0.00159 -0.00544 -0.00385 1.11907 D23 -0.97061 -0.00002 0.00147 -0.00463 -0.00316 -0.97378 D24 -3.07865 -0.00002 0.00121 -0.00437 -0.00316 -3.08180 D25 -3.13212 -0.00004 0.00197 -0.00556 -0.00359 -3.13571 D26 1.05753 0.00000 0.00185 -0.00475 -0.00290 1.05463 D27 -1.05050 0.00001 0.00159 -0.00449 -0.00290 -1.05340 D28 0.98537 0.00002 0.00184 -0.00277 -0.00093 0.98443 D29 -1.15243 -0.00009 0.00146 -0.00291 -0.00145 -1.15388 D30 3.05802 -0.00001 0.00146 -0.00222 -0.00077 3.05726 D31 0.46050 -0.00011 0.00673 -0.01874 -0.01202 0.44848 D32 -2.92044 -0.00009 0.00523 -0.01489 -0.00967 -2.93010 D33 2.59042 -0.00014 0.00785 -0.01951 -0.01166 2.57876 D34 -0.79052 -0.00012 0.00635 -0.01566 -0.00931 -0.79983 D35 -1.68313 -0.00008 0.00740 -0.01751 -0.01011 -1.69324 D36 1.21912 -0.00005 0.00591 -0.01366 -0.00775 1.21136 D37 1.50385 0.00015 0.00201 -0.00043 0.00157 1.50542 D38 -0.55292 0.00001 0.00113 -0.00048 0.00065 -0.55227 D39 -2.59811 -0.00012 0.00084 -0.00152 -0.00068 -2.59879 D40 0.65380 0.00003 -0.00209 0.00499 0.00290 0.65670 D41 -1.41377 0.00005 -0.00238 0.00543 0.00305 -1.41072 D42 2.78174 0.00001 -0.00216 0.00479 0.00263 2.78436 D43 -2.72547 0.00005 -0.00361 0.00882 0.00521 -2.72026 D44 1.49014 0.00007 -0.00390 0.00927 0.00537 1.49551 D45 -0.59754 0.00003 -0.00368 0.00862 0.00494 -0.59260 D46 -1.83526 -0.00036 -0.02028 -0.02093 -0.04121 -1.87647 D47 -1.28363 -0.00010 -0.00235 -0.00106 -0.00341 -1.28703 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.048863 0.001800 NO RMS Displacement 0.009023 0.001200 NO Predicted change in Energy=-1.800419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.879816 -1.555779 -1.747287 2 6 0 0.965975 -1.831722 -0.697477 3 1 0 0.241626 -2.618970 -0.495358 4 1 0 1.964122 -2.232465 -0.514755 5 6 0 0.714155 -0.638695 0.212370 6 6 0 -0.604880 0.072218 -0.148902 7 1 0 -0.509105 0.489287 -1.156084 8 6 0 -1.805737 -0.798116 -0.078000 9 1 0 -1.801935 -1.660816 0.575290 10 6 0 -3.093787 -0.338918 -0.649180 11 1 0 -2.941845 0.221958 -1.573396 12 1 0 -3.611713 0.336097 0.043132 13 1 0 -3.765105 -1.173805 -0.850502 14 6 0 0.776226 -1.028791 1.681901 15 1 0 0.003828 -1.761292 1.909769 16 1 0 0.622807 -0.159092 2.316919 17 1 0 1.745283 -1.471985 1.907470 18 8 0 1.799539 0.312424 0.113999 19 8 0 1.979163 0.721372 -1.240159 20 1 0 2.797594 0.268910 -1.467558 21 8 0 -0.847377 1.179056 0.736280 22 8 0 -0.190635 2.342903 0.245687 23 1 0 0.735162 2.150446 0.446111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088884 0.000000 3 H 1.762098 1.088713 0.000000 4 H 1.775601 1.090999 1.765434 0.000000 5 C 2.169964 1.521363 2.155378 2.152029 0.000000 6 C 2.722045 2.528538 2.842375 3.470617 1.541353 7 H 2.541834 2.788057 3.265183 3.733107 2.154386 8 C 3.251579 3.022330 2.771532 4.057086 2.541572 9 H 3.549251 3.051306 2.498096 3.962091 2.739918 10 C 4.298384 4.325790 4.043176 5.402409 3.915681 11 H 4.218493 4.500655 4.400855 5.586898 4.158849 12 H 5.192170 5.118903 4.885756 6.164307 4.437567 13 H 4.746096 4.779058 4.274169 5.835883 4.634632 14 C 3.470991 2.518361 2.748623 2.772224 1.521693 15 H 3.766118 2.780003 2.564526 3.153264 2.155447 16 H 4.305178 3.464395 3.755689 3.757177 2.160438 17 H 3.756768 2.742714 3.057800 2.548214 2.151967 18 O 2.792930 2.439402 3.375127 2.626572 1.446500 19 O 2.578985 2.799882 3.838184 3.041643 2.357937 20 H 2.661881 2.891453 3.977185 2.803459 2.826061 21 O 4.078067 3.795878 4.138582 4.594354 2.452975 22 O 4.507498 4.433373 5.035492 5.114219 3.116036 23 H 4.309063 4.149545 4.886437 4.652259 2.798997 6 7 8 9 10 6 C 0.000000 7 H 1.094320 0.000000 8 C 1.484778 2.121539 0.000000 9 H 2.227286 3.048280 1.082152 0.000000 10 C 2.571763 2.761061 1.481952 2.217120 0.000000 11 H 2.740987 2.482708 2.137171 3.075887 1.091715 12 H 3.024493 3.329830 2.136039 2.747026 1.096900 13 H 3.468694 3.668896 2.139398 2.474692 1.090062 14 C 2.543918 3.465660 3.133209 2.875928 4.570215 15 H 2.823192 3.837664 2.855426 2.247601 4.262228 16 H 2.764235 3.709902 3.470132 3.341829 4.758482 17 H 3.483748 4.279512 4.123825 3.793826 5.588998 18 O 2.430647 2.640876 3.777324 4.132442 4.995130 19 O 2.879152 2.500481 4.240864 4.823627 5.216156 20 H 3.654363 3.328639 4.925451 5.390059 5.978926 21 O 1.437861 2.042365 2.343227 3.000328 3.044684 22 O 2.341647 2.345694 3.546735 4.328359 4.052313 23 H 2.543380 2.621961 3.927452 4.580313 4.696535 11 12 13 14 15 11 H 0.000000 12 H 1.753542 0.000000 13 H 1.774397 1.761225 0.000000 14 C 5.097586 4.878780 5.201710 0.000000 15 H 4.974204 4.577720 4.708407 1.088614 0.000000 16 H 5.290226 4.831820 5.505994 1.087732 1.765206 17 H 6.079066 5.953346 6.169255 1.089208 1.765324 18 O 5.033508 5.411768 5.839898 2.303116 3.278668 19 O 4.957497 5.749188 6.061365 3.612280 4.470751 20 H 5.740607 6.585280 6.747682 3.960940 4.830443 21 O 3.261508 2.971967 4.070254 2.899116 3.278304 22 O 3.921305 3.971407 5.132807 3.790231 4.432990 23 H 4.617126 4.727534 5.743192 3.411218 4.240146 16 17 18 19 20 16 H 0.000000 17 H 1.775187 0.000000 18 O 2.541630 2.530533 0.000000 19 O 3.907394 3.843577 1.425920 0.000000 20 H 4.385789 3.940671 1.870650 0.962425 0.000000 21 O 2.539784 3.888649 2.853848 3.479241 4.355581 22 O 3.348383 4.589409 2.846221 3.089518 4.020717 23 H 2.974309 4.034591 2.149772 2.536394 3.384661 21 22 23 21 O 0.000000 22 O 1.423563 0.000000 23 H 1.879422 0.966597 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.885470 -1.581873 -1.721700 2 6 0 0.975683 -1.837380 -0.667069 3 1 0 0.256650 -2.625079 -0.448399 4 1 0 1.976686 -2.228485 -0.479162 5 6 0 0.718564 -0.628921 0.220661 6 6 0 -0.605631 0.066955 -0.150868 7 1 0 -0.514686 0.465479 -1.165975 8 6 0 -1.800944 -0.809208 -0.060696 9 1 0 -1.790364 -1.659359 0.608770 10 6 0 -3.093075 -0.368779 -0.637410 11 1 0 -2.946665 0.175436 -1.572416 12 1 0 -3.613593 0.316030 0.043242 13 1 0 -3.759691 -1.211412 -0.821333 14 6 0 0.786334 -0.990767 1.697152 15 1 0 0.018974 -1.723537 1.940644 16 1 0 0.628988 -0.110169 2.315981 17 1 0 1.758605 -1.423684 1.928768 18 8 0 1.797847 0.326786 0.101772 19 8 0 1.971910 0.711141 -1.260293 20 1 0 2.792599 0.259471 -1.481032 21 8 0 -0.852952 1.188833 0.713809 22 8 0 -0.204491 2.347186 0.199761 23 1 0 0.722921 2.164218 0.401600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5840388 1.0768436 0.8694871 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 616.8300193562 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 = 616.8144246556 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.36D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000743 0.000905 0.000324 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -537.156340282 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052180 -0.000009982 0.000135408 2 6 0.000057640 0.000052274 -0.000056270 3 1 0.000058195 0.000057923 0.000038320 4 1 -0.000091110 0.000042391 -0.000036640 5 6 -0.000094504 -0.000263454 -0.000071302 6 6 -0.000070794 0.000026956 0.000146895 7 1 0.000006398 -0.000045977 0.000078248 8 6 -0.000099689 -0.000000774 0.000155765 9 1 0.000051685 -0.000050502 -0.000295207 10 6 -0.000078770 0.000019177 0.000134686 11 1 0.000011902 -0.000049931 0.000042276 12 1 0.000099288 -0.000009617 -0.000101579 13 1 0.000068156 0.000067652 0.000032702 14 6 0.000081822 -0.000016035 0.000017207 15 1 0.000048193 0.000096465 -0.000017955 16 1 0.000002486 -0.000077253 -0.000041893 17 1 -0.000083796 0.000022543 -0.000026374 18 8 0.000095694 -0.000046883 0.000270009 19 8 0.000188118 -0.000019250 -0.000329677 20 1 -0.000307608 0.000062722 0.000161630 21 8 -0.000227564 -0.000198331 -0.000178653 22 8 0.000316151 0.000211178 0.000041052 23 1 -0.000084075 0.000128709 -0.000098646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329677 RMS 0.000123152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405245 RMS 0.000089279 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.56D-05 DEPred=-1.80D-05 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 3.5676D-01 1.5429D-01 Trust test= 8.69D-01 RLast= 5.14D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00270 0.00352 0.00398 0.00452 0.00769 Eigenvalues --- 0.00831 0.00875 0.00954 0.01582 0.02954 Eigenvalues --- 0.04272 0.04623 0.05537 0.05587 0.05671 Eigenvalues --- 0.05702 0.05923 0.05954 0.07133 0.07316 Eigenvalues --- 0.07546 0.09065 0.15247 0.15607 0.15972 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16031 0.16196 0.16301 0.17055 Eigenvalues --- 0.17500 0.19100 0.21503 0.21874 0.24266 Eigenvalues --- 0.27281 0.29066 0.29827 0.30507 0.33225 Eigenvalues --- 0.33341 0.33592 0.33975 0.34002 0.34086 Eigenvalues --- 0.34139 0.34265 0.34340 0.34361 0.34459 Eigenvalues --- 0.34961 0.35867 0.36327 0.37400 0.37560 Eigenvalues --- 0.40527 0.51873 0.55397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.32719260D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10238 0.03829 -0.07106 -0.03294 -0.03668 Iteration 1 RMS(Cart)= 0.01012256 RMS(Int)= 0.00006086 Iteration 2 RMS(Cart)= 0.00008730 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 -0.00014 0.00023 -0.00016 0.00007 2.05776 R2 2.05737 -0.00007 0.00017 -0.00008 0.00009 2.05746 R3 2.06169 -0.00010 0.00020 -0.00003 0.00017 2.06186 R4 2.87496 -0.00015 0.00028 -0.00049 -0.00021 2.87475 R5 2.91273 0.00006 0.00013 0.00014 0.00027 2.91300 R6 2.87558 -0.00007 0.00015 -0.00050 -0.00035 2.87523 R7 2.73349 -0.00003 0.00009 0.00031 0.00040 2.73389 R8 2.06796 -0.00009 0.00029 0.00015 0.00043 2.06840 R9 2.80582 -0.00003 0.00023 -0.00003 0.00020 2.80603 R10 2.71716 -0.00004 -0.00009 -0.00064 -0.00073 2.71643 R11 2.04497 -0.00014 0.00016 -0.00027 -0.00011 2.04486 R12 2.80048 -0.00012 0.00025 -0.00032 -0.00007 2.80041 R13 2.06304 -0.00006 0.00022 0.00009 0.00031 2.06335 R14 2.07284 -0.00012 0.00020 -0.00022 -0.00002 2.07282 R15 2.05992 -0.00010 0.00018 -0.00017 0.00000 2.05992 R16 2.05718 -0.00010 0.00020 -0.00007 0.00013 2.05731 R17 2.05552 -0.00009 0.00020 -0.00005 0.00015 2.05566 R18 2.05830 -0.00009 0.00019 -0.00008 0.00012 2.05842 R19 2.69460 0.00016 0.00000 0.00021 0.00020 2.69480 R20 1.81872 -0.00033 0.00042 -0.00012 0.00030 1.81902 R21 2.69014 0.00041 0.00010 0.00127 0.00137 2.69151 R22 1.82660 -0.00013 0.00036 0.00023 0.00059 1.82720 A1 1.88556 0.00005 -0.00010 0.00026 0.00015 1.88571 A2 1.90387 -0.00001 -0.00001 0.00007 0.00006 1.90393 A3 1.94418 -0.00001 0.00006 0.00006 0.00012 1.94429 A4 1.88810 0.00001 -0.00009 -0.00025 -0.00034 1.88776 A5 1.92398 -0.00004 0.00021 -0.00006 0.00014 1.92413 A6 1.91699 0.00001 -0.00007 -0.00008 -0.00015 1.91684 A7 1.94245 0.00004 0.00005 0.00043 0.00048 1.94293 A8 1.94955 -0.00002 0.00018 -0.00006 0.00011 1.94967 A9 1.92917 -0.00003 0.00002 -0.00034 -0.00031 1.92886 A10 1.96005 0.00002 -0.00005 -0.00018 -0.00022 1.95983 A11 1.89960 -0.00002 -0.00028 -0.00018 -0.00046 1.89914 A12 1.77586 0.00000 0.00007 0.00028 0.00035 1.77621 A13 1.89295 0.00002 -0.00016 -0.00013 -0.00029 1.89266 A14 1.99388 -0.00003 0.00008 -0.00048 -0.00040 1.99348 A15 1.93379 0.00008 -0.00035 0.00063 0.00027 1.93406 A16 1.91573 -0.00001 0.00010 -0.00034 -0.00024 1.91550 A17 1.86292 -0.00009 0.00027 -0.00032 -0.00005 1.86287 A18 1.86024 0.00003 0.00008 0.00065 0.00073 1.86097 A19 2.08666 0.00009 0.00012 0.00128 0.00139 2.08805 A20 2.09777 -0.00012 -0.00011 -0.00093 -0.00105 2.09672 A21 2.07459 0.00004 0.00011 0.00094 0.00104 2.07564 A22 1.94391 -0.00004 0.00004 -0.00045 -0.00041 1.94349 A23 1.93672 0.00000 0.00013 0.00023 0.00036 1.93708 A24 1.94887 -0.00001 -0.00003 -0.00009 -0.00012 1.94875 A25 1.85863 -0.00001 -0.00013 -0.00048 -0.00061 1.85802 A26 1.89954 0.00002 -0.00004 0.00008 0.00004 1.89958 A27 1.87245 0.00004 0.00002 0.00074 0.00076 1.87322 A28 1.92378 -0.00001 -0.00007 -0.00025 -0.00032 1.92345 A29 1.93164 0.00001 -0.00003 -0.00032 -0.00036 1.93128 A30 1.91835 0.00000 0.00015 0.00037 0.00052 1.91887 A31 1.89202 -0.00002 -0.00006 -0.00036 -0.00042 1.89160 A32 1.89032 0.00001 0.00010 0.00052 0.00062 1.89094 A33 1.90701 0.00000 -0.00009 0.00006 -0.00003 1.90699 A34 1.92590 -0.00026 -0.00026 -0.00022 -0.00048 1.92541 A35 1.76877 -0.00020 -0.00008 -0.00049 -0.00056 1.76820 A36 1.91705 0.00020 -0.00034 0.00083 0.00049 1.91754 A37 1.77994 0.00024 -0.00053 0.00074 0.00020 1.78014 D1 0.89443 -0.00001 -0.00083 -0.00349 -0.00431 0.89012 D2 3.10062 0.00003 -0.00071 -0.00343 -0.00414 3.09648 D3 -1.21863 0.00001 -0.00051 -0.00332 -0.00383 -1.22246 D4 -1.19856 -0.00004 -0.00087 -0.00381 -0.00468 -1.20324 D5 1.00762 0.00001 -0.00076 -0.00375 -0.00451 1.00311 D6 2.97156 -0.00002 -0.00056 -0.00364 -0.00420 2.96736 D7 3.00577 -0.00003 -0.00085 -0.00342 -0.00426 3.00151 D8 -1.07122 0.00002 -0.00073 -0.00336 -0.00409 -1.07532 D9 0.89271 -0.00001 -0.00053 -0.00325 -0.00378 0.88893 D10 -1.12506 0.00002 0.00111 0.00025 0.00136 -1.12370 D11 1.01765 -0.00001 0.00117 -0.00061 0.00056 1.01821 D12 3.11883 0.00007 0.00108 0.00036 0.00144 3.12027 D13 2.95772 -0.00001 0.00087 0.00013 0.00100 2.95873 D14 -1.18275 -0.00003 0.00094 -0.00073 0.00021 -1.18255 D15 0.91843 0.00004 0.00084 0.00024 0.00108 0.91951 D16 1.00522 -0.00001 0.00097 -0.00001 0.00096 1.00619 D17 -3.13525 -0.00003 0.00104 -0.00087 0.00017 -3.13509 D18 -1.03407 0.00004 0.00094 0.00010 0.00104 -1.03303 D19 -1.07748 -0.00005 -0.00101 -0.00599 -0.00700 -1.08448 D20 3.11286 -0.00003 -0.00087 -0.00517 -0.00604 3.10682 D21 1.00484 -0.00004 -0.00083 -0.00528 -0.00611 0.99872 D22 1.11907 0.00001 -0.00085 -0.00560 -0.00645 1.11262 D23 -0.97378 0.00002 -0.00070 -0.00478 -0.00548 -0.97926 D24 -3.08180 0.00001 -0.00067 -0.00489 -0.00556 -3.08736 D25 -3.13571 -0.00001 -0.00116 -0.00573 -0.00688 3.14059 D26 1.05463 0.00001 -0.00101 -0.00491 -0.00592 1.04871 D27 -1.05340 0.00000 -0.00098 -0.00502 -0.00599 -1.05939 D28 0.98443 0.00004 -0.00017 0.00058 0.00041 0.98485 D29 -1.15388 0.00002 -0.00005 0.00037 0.00032 -1.15356 D30 3.05726 0.00001 0.00008 0.00051 0.00059 3.05785 D31 0.44848 -0.00007 -0.00313 -0.02327 -0.02640 0.42208 D32 -2.93010 -0.00004 -0.00258 -0.01692 -0.01950 -2.94960 D33 2.57876 -0.00008 -0.00321 -0.02403 -0.02723 2.55152 D34 -0.79983 -0.00005 -0.00266 -0.01768 -0.02033 -0.82016 D35 -1.69324 -0.00017 -0.00279 -0.02422 -0.02702 -1.72026 D36 1.21136 -0.00014 -0.00225 -0.01787 -0.02012 1.19124 D37 1.50542 0.00001 -0.00149 0.00066 -0.00084 1.50458 D38 -0.55227 0.00000 -0.00127 0.00066 -0.00061 -0.55288 D39 -2.59879 0.00004 -0.00156 0.00089 -0.00067 -2.59946 D40 0.65670 0.00001 0.00090 0.00506 0.00596 0.66266 D41 -1.41072 0.00004 0.00096 0.00581 0.00676 -1.40395 D42 2.78436 0.00000 0.00086 0.00478 0.00564 2.79000 D43 -2.72026 0.00005 0.00145 0.01142 0.01286 -2.70740 D44 1.49551 0.00008 0.00150 0.01216 0.01366 1.50917 D45 -0.59260 0.00004 0.00141 0.01113 0.01254 -0.58006 D46 -1.87647 0.00011 0.00107 0.00384 0.00491 -1.87156 D47 -1.28703 0.00004 -0.00172 -0.00193 -0.00365 -1.29069 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.049712 0.001800 NO RMS Displacement 0.010124 0.001200 NO Predicted change in Energy=-8.748216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.884787 -1.558892 -1.745995 2 6 0 0.971578 -1.832578 -0.695609 3 1 0 0.250662 -2.622737 -0.492323 4 1 0 1.971376 -2.228833 -0.511587 5 6 0 0.714432 -0.639143 0.212026 6 6 0 -0.604317 0.069918 -0.154497 7 1 0 -0.505663 0.485131 -1.162417 8 6 0 -1.804179 -0.802186 -0.086314 9 1 0 -1.793632 -1.678095 0.548983 10 6 0 -3.096437 -0.334260 -0.640554 11 1 0 -2.951488 0.235061 -1.560916 12 1 0 -3.605759 0.336108 0.062556 13 1 0 -3.771674 -1.165573 -0.843567 14 6 0 0.771658 -1.027447 1.682037 15 1 0 -0.005068 -1.755711 1.909098 16 1 0 0.620445 -0.155967 2.315270 17 1 0 1.738228 -1.474542 1.910858 18 8 0 1.798767 0.313741 0.116087 19 8 0 1.981369 0.721374 -1.238183 20 1 0 2.798879 0.266027 -1.463803 21 8 0 -0.850646 1.178057 0.727365 22 8 0 -0.192650 2.342266 0.237209 23 1 0 0.732509 2.152505 0.444545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088921 0.000000 3 H 1.762264 1.088759 0.000000 4 H 1.775743 1.091090 1.765330 0.000000 5 C 2.169978 1.521254 2.155420 2.151892 0.000000 6 C 2.720904 2.528980 2.845260 3.470730 1.541495 7 H 2.540067 2.787817 3.268010 3.731608 2.154464 8 C 3.249259 3.022876 2.775179 4.058448 2.541455 9 H 3.529173 3.036323 2.481089 3.950115 2.735570 10 C 4.309509 4.335521 4.057360 5.411911 3.916960 11 H 4.239047 4.518222 4.422969 5.604146 4.164916 12 H 5.198738 5.121526 4.892303 6.165468 4.431423 13 H 4.759381 4.792206 4.292539 5.850074 4.638594 14 C 3.470826 2.518214 2.746675 2.773921 1.521508 15 H 3.767000 2.782849 2.565923 3.160680 2.155101 16 H 4.304875 3.464060 3.755566 3.756715 2.160076 17 H 3.756069 2.740367 3.050653 2.547852 2.152227 18 O 2.794542 2.439216 3.374862 2.624586 1.446711 19 O 2.580694 2.799417 3.838584 3.038382 2.357804 20 H 2.659644 2.886744 3.972674 2.795675 2.823588 21 O 4.076779 3.795956 4.140839 4.594095 2.453010 22 O 4.506995 4.433385 5.037857 5.112598 3.116446 23 H 4.312323 4.151867 4.890075 4.652430 2.801373 6 7 8 9 10 6 C 0.000000 7 H 1.094549 0.000000 8 C 1.484885 2.121633 0.000000 9 H 2.228206 3.044224 1.082096 0.000000 10 C 2.571045 2.766922 1.481913 2.217700 0.000000 11 H 2.741258 2.490662 2.136972 3.074487 1.091880 12 H 3.021030 3.336669 2.136250 2.752713 1.096889 13 H 3.468920 3.673325 2.139280 2.472757 1.090064 14 C 2.543693 3.465596 3.132530 2.878865 4.564767 15 H 2.819653 3.834862 2.850909 2.248310 4.251801 16 H 2.766010 3.711257 3.473328 3.356249 4.752252 17 H 3.484044 4.280231 4.121821 3.790800 5.584258 18 O 2.430531 2.640898 3.777232 4.130392 4.995542 19 O 2.878288 2.499375 4.240096 4.816850 5.220693 20 H 3.651642 3.325483 4.922062 5.377924 5.982711 21 O 1.437474 2.042164 2.343643 3.013079 3.033461 22 O 2.342322 2.346462 3.548137 4.338623 4.045521 23 H 2.546199 2.625935 3.930242 4.589749 4.692790 11 12 13 14 15 11 H 0.000000 12 H 1.753266 0.000000 13 H 1.774562 1.761713 0.000000 14 C 5.096320 4.862487 5.199963 0.000000 15 H 4.968456 4.555260 4.702420 1.088682 0.000000 16 H 5.285492 4.814318 5.503478 1.087809 1.765056 17 H 6.080245 5.937412 6.167766 1.089270 1.765825 18 O 5.038199 5.404837 5.842869 2.303462 3.278924 19 O 4.967266 5.749465 6.067437 3.612403 4.470711 20 H 5.751270 6.584380 6.753247 3.959673 4.829700 21 O 3.246384 2.956602 4.061137 2.899572 3.273910 22 O 3.909572 3.962889 5.126639 3.791093 4.429878 23 H 4.611973 4.718663 5.740779 3.412479 4.238288 16 17 18 19 20 16 H 0.000000 17 H 1.775282 0.000000 18 O 2.538794 2.534329 0.000000 19 O 3.904980 3.846768 1.426028 0.000000 20 H 4.382356 3.942448 1.870442 0.962584 0.000000 21 O 2.542670 3.890913 2.853084 3.477390 4.353395 22 O 3.349721 4.593192 2.845229 3.087139 4.019137 23 H 2.973418 4.039433 2.150778 2.537590 3.386810 21 22 23 21 O 0.000000 22 O 1.424287 0.000000 23 H 1.880403 0.966911 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.895086 -1.576402 -1.724424 2 6 0 0.985700 -1.833495 -0.670175 3 1 0 0.271548 -2.626320 -0.453815 4 1 0 1.988968 -2.218802 -0.481844 5 6 0 0.720231 -0.628626 0.219786 6 6 0 -0.604801 0.064099 -0.155217 7 1 0 -0.511063 0.464843 -1.169443 8 6 0 -1.797421 -0.816583 -0.071921 9 1 0 -1.778779 -1.682692 0.576491 10 6 0 -3.094286 -0.367575 -0.631027 11 1 0 -2.955375 0.188951 -1.560105 12 1 0 -3.607976 0.309171 0.062732 13 1 0 -3.763044 -1.207308 -0.820373 14 6 0 0.782852 -0.994228 1.695387 15 1 0 0.012424 -1.725261 1.934680 16 1 0 0.625515 -0.114547 2.315658 17 1 0 1.753375 -1.429961 1.929334 18 8 0 1.796628 0.331469 0.107709 19 8 0 1.973846 0.720090 -1.252851 20 1 0 2.794690 0.268038 -1.472924 21 8 0 -0.858798 1.183384 0.710242 22 8 0 -0.211045 2.345366 0.201509 23 1 0 0.715942 2.166268 0.410161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5866677 1.0770823 0.8688591 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 616.8711723068 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 = 616.8555711657 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.35D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001392 0.000664 -0.001115 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -537.156354708 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000057163 -0.000032203 0.000152025 2 6 0.000037121 -0.000033772 -0.000091406 3 1 0.000098390 0.000075433 -0.000001669 4 1 -0.000145827 0.000061743 -0.000036797 5 6 -0.000054176 -0.000003749 -0.000111019 6 6 0.000086884 -0.000105798 0.000065365 7 1 0.000001214 -0.000034982 0.000122031 8 6 -0.000100167 0.000123596 0.000180045 9 1 0.000032967 0.000005404 -0.000283215 10 6 -0.000127761 -0.000017153 0.000077861 11 1 0.000004247 -0.000065473 0.000085483 12 1 0.000111036 -0.000046868 -0.000120741 13 1 0.000081226 0.000111847 0.000031511 14 6 0.000070258 0.000021067 0.000110324 15 1 0.000110866 0.000101127 -0.000001712 16 1 0.000001541 -0.000118146 -0.000054703 17 1 -0.000124622 0.000036762 -0.000038428 18 8 -0.000007337 -0.000133343 0.000193853 19 8 0.000409080 -0.000174011 -0.000233103 20 1 -0.000415841 0.000191517 0.000119352 21 8 -0.000046754 0.000156451 -0.000194554 22 8 0.000336704 -0.000208066 0.000218356 23 1 -0.000416214 0.000088617 -0.000188858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416214 RMS 0.000144927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472279 RMS 0.000092190 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.44D-05 DEPred=-8.75D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 3.5676D-01 2.0245D-01 Trust test= 1.65D+00 RLast= 6.75D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00088 0.00343 0.00370 0.00434 0.00766 Eigenvalues --- 0.00832 0.00875 0.00952 0.01641 0.03018 Eigenvalues --- 0.04276 0.04622 0.05537 0.05594 0.05670 Eigenvalues --- 0.05702 0.05946 0.06061 0.07134 0.07306 Eigenvalues --- 0.07564 0.09185 0.15595 0.15721 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16027 0.16132 0.16254 0.16359 0.17058 Eigenvalues --- 0.17473 0.19746 0.21456 0.21852 0.25053 Eigenvalues --- 0.27890 0.29237 0.30000 0.30530 0.33221 Eigenvalues --- 0.33359 0.33755 0.33977 0.33999 0.34112 Eigenvalues --- 0.34144 0.34267 0.34342 0.34361 0.34456 Eigenvalues --- 0.35001 0.36107 0.36834 0.37577 0.39053 Eigenvalues --- 0.41838 0.52420 0.61827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.42772670D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.86083 -1.76693 -0.19248 0.08559 0.01299 Iteration 1 RMS(Cart)= 0.03144648 RMS(Int)= 0.00061983 Iteration 2 RMS(Cart)= 0.00087407 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 -0.00016 0.00006 -0.00019 -0.00013 2.05764 R2 2.05746 -0.00012 0.00009 -0.00033 -0.00024 2.05722 R3 2.06186 -0.00016 0.00028 -0.00035 -0.00007 2.06179 R4 2.87475 -0.00006 -0.00044 0.00052 0.00008 2.87483 R5 2.91300 0.00004 0.00059 -0.00026 0.00033 2.91333 R6 2.87523 0.00001 -0.00071 0.00028 -0.00043 2.87480 R7 2.73389 -0.00009 0.00079 -0.00026 0.00052 2.73441 R8 2.06840 -0.00013 0.00074 0.00028 0.00101 2.06941 R9 2.80603 -0.00006 0.00034 0.00013 0.00046 2.80649 R10 2.71643 -0.00005 -0.00144 -0.00133 -0.00277 2.71367 R11 2.04486 -0.00017 -0.00026 -0.00051 -0.00077 2.04409 R12 2.80041 -0.00010 -0.00022 0.00008 -0.00014 2.80027 R13 2.06335 -0.00011 0.00052 0.00001 0.00053 2.06389 R14 2.07282 -0.00016 -0.00011 -0.00044 -0.00055 2.07227 R15 2.05992 -0.00014 -0.00006 -0.00041 -0.00046 2.05946 R16 2.05731 -0.00015 0.00017 -0.00028 -0.00010 2.05721 R17 2.05566 -0.00013 0.00021 -0.00019 0.00002 2.05568 R18 2.05842 -0.00013 0.00016 -0.00026 -0.00010 2.05832 R19 2.69480 0.00011 0.00020 -0.00013 0.00007 2.69488 R20 1.81902 -0.00047 0.00044 -0.00057 -0.00013 1.81889 R21 2.69151 -0.00014 0.00242 -0.00194 0.00047 2.69199 R22 1.82720 -0.00046 0.00098 -0.00087 0.00011 1.82731 A1 1.88571 0.00002 0.00024 0.00004 0.00028 1.88599 A2 1.90393 -0.00002 0.00017 -0.00032 -0.00014 1.90378 A3 1.94429 0.00001 0.00023 0.00053 0.00076 1.94506 A4 1.88776 -0.00001 -0.00065 -0.00072 -0.00138 1.88638 A5 1.92413 0.00001 0.00021 0.00119 0.00140 1.92553 A6 1.91684 -0.00001 -0.00022 -0.00076 -0.00098 1.91585 A7 1.94293 0.00000 0.00083 0.00088 0.00171 1.94465 A8 1.94967 0.00002 -0.00001 0.00089 0.00088 1.95054 A9 1.92886 -0.00004 -0.00058 -0.00058 -0.00116 1.92770 A10 1.95983 0.00001 -0.00055 -0.00005 -0.00060 1.95922 A11 1.89914 0.00005 -0.00049 -0.00058 -0.00106 1.89808 A12 1.77621 -0.00005 0.00072 -0.00077 -0.00005 1.77616 A13 1.89266 -0.00001 -0.00044 -0.00083 -0.00127 1.89139 A14 1.99348 0.00008 -0.00096 0.00222 0.00125 1.99474 A15 1.93406 0.00009 0.00083 -0.00052 0.00031 1.93437 A16 1.91550 -0.00003 -0.00060 -0.00042 -0.00102 1.91448 A17 1.86287 -0.00006 -0.00008 -0.00068 -0.00076 1.86211 A18 1.86097 -0.00008 0.00131 0.00005 0.00137 1.86234 A19 2.08805 0.00006 0.00262 0.00185 0.00438 2.09243 A20 2.09672 -0.00006 -0.00198 -0.00078 -0.00285 2.09387 A21 2.07564 0.00000 0.00197 0.00112 0.00300 2.07864 A22 1.94349 -0.00004 -0.00081 -0.00057 -0.00138 1.94211 A23 1.93708 -0.00001 0.00064 0.00027 0.00090 1.93798 A24 1.94875 0.00002 -0.00020 0.00040 0.00020 1.94895 A25 1.85802 0.00000 -0.00114 -0.00093 -0.00207 1.85595 A26 1.89958 0.00001 0.00010 0.00002 0.00012 1.89970 A27 1.87322 0.00002 0.00144 0.00080 0.00224 1.87546 A28 1.92345 0.00004 -0.00052 0.00027 -0.00026 1.92319 A29 1.93128 0.00003 -0.00071 0.00008 -0.00062 1.93066 A30 1.91887 -0.00002 0.00095 0.00022 0.00117 1.92004 A31 1.89160 -0.00003 -0.00080 -0.00059 -0.00139 1.89021 A32 1.89094 -0.00002 0.00114 0.00011 0.00125 1.89220 A33 1.90699 0.00000 -0.00005 -0.00011 -0.00015 1.90683 A34 1.92541 -0.00007 -0.00026 0.00000 -0.00026 1.92516 A35 1.76820 -0.00003 -0.00050 0.00122 0.00072 1.76892 A36 1.91754 -0.00004 0.00132 -0.00190 -0.00058 1.91696 A37 1.78014 0.00008 0.00080 -0.00170 -0.00090 1.77924 D1 0.89012 0.00002 -0.00806 -0.00327 -0.01133 0.87879 D2 3.09648 0.00005 -0.00814 -0.00196 -0.01010 3.08638 D3 -1.22246 -0.00002 -0.00761 -0.00274 -0.01035 -1.23281 D4 -1.20324 -0.00001 -0.00865 -0.00447 -0.01312 -1.21636 D5 1.00311 0.00002 -0.00873 -0.00316 -0.01189 0.99122 D6 2.96736 -0.00005 -0.00820 -0.00393 -0.01213 2.95523 D7 3.00151 0.00000 -0.00784 -0.00383 -0.01167 2.98984 D8 -1.07532 0.00003 -0.00792 -0.00252 -0.01044 -1.08576 D9 0.88893 -0.00004 -0.00739 -0.00330 -0.01069 0.87824 D10 -1.12370 0.00001 0.00060 -0.00062 -0.00001 -1.12372 D11 1.01821 0.00001 -0.00116 -0.00026 -0.00142 1.01679 D12 3.12027 0.00003 0.00049 0.00099 0.00148 3.12175 D13 2.95873 -0.00003 0.00038 -0.00246 -0.00207 2.95665 D14 -1.18255 -0.00002 -0.00138 -0.00210 -0.00348 -1.18603 D15 0.91951 -0.00001 0.00027 -0.00085 -0.00058 0.91894 D16 1.00619 0.00000 0.00009 -0.00117 -0.00107 1.00511 D17 -3.13509 0.00000 -0.00167 -0.00081 -0.00248 -3.13757 D18 -1.03303 0.00002 -0.00002 0.00044 0.00042 -1.03261 D19 -1.08448 -0.00003 -0.01285 -0.00510 -0.01794 -1.10242 D20 3.10682 -0.00003 -0.01106 -0.00459 -0.01565 3.09117 D21 0.99872 -0.00004 -0.01117 -0.00465 -0.01582 0.98290 D22 1.11262 0.00000 -0.01217 -0.00326 -0.01543 1.09719 D23 -0.97926 0.00000 -0.01039 -0.00275 -0.01314 -0.99240 D24 -3.08736 -0.00001 -0.01049 -0.00282 -0.01331 -3.10067 D25 3.14059 0.00003 -0.01257 -0.00438 -0.01695 3.12363 D26 1.04871 0.00003 -0.01079 -0.00387 -0.01466 1.03404 D27 -1.05939 0.00002 -0.01090 -0.00394 -0.01483 -1.07423 D28 0.98485 0.00001 0.00014 -0.00331 -0.00317 0.98168 D29 -1.15356 0.00000 -0.00021 -0.00365 -0.00386 -1.15742 D30 3.05785 -0.00001 0.00026 -0.00296 -0.00270 3.05515 D31 0.42208 -0.00006 -0.04955 -0.03351 -0.08307 0.33902 D32 -2.94960 -0.00002 -0.03647 -0.02243 -0.05889 -3.00850 D33 2.55152 -0.00004 -0.05126 -0.03334 -0.08460 2.46692 D34 -0.82016 0.00000 -0.03818 -0.02226 -0.06043 -0.88060 D35 -1.72026 -0.00016 -0.05095 -0.03431 -0.08527 -1.80553 D36 1.19124 -0.00013 -0.03787 -0.02324 -0.06110 1.13014 D37 1.50458 0.00003 0.00047 -0.00215 -0.00168 1.50290 D38 -0.55288 0.00002 0.00059 -0.00048 0.00011 -0.55277 D39 -2.59946 0.00013 0.00068 0.00031 0.00099 -2.59847 D40 0.66266 -0.00001 0.01113 0.00521 0.01634 0.67900 D41 -1.40395 0.00003 0.01266 0.00657 0.01924 -1.38471 D42 2.79000 -0.00001 0.01054 0.00511 0.01565 2.80565 D43 -2.70740 0.00004 0.02421 0.01631 0.04051 -2.66689 D44 1.50917 0.00007 0.02574 0.01767 0.04341 1.55258 D45 -0.58006 0.00004 0.02362 0.01620 0.03982 -0.54024 D46 -1.87156 0.00005 0.00387 -0.00372 0.00015 -1.87141 D47 -1.29069 0.00015 -0.00429 0.00853 0.00424 -1.28645 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.165293 0.001800 NO RMS Displacement 0.031428 0.001200 NO Predicted change in Energy=-1.923799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.898932 -1.570006 -1.741604 2 6 0 0.987208 -1.835821 -0.689390 3 1 0 0.277315 -2.634787 -0.482438 4 1 0 1.991617 -2.218096 -0.501179 5 6 0 0.714519 -0.640322 0.211029 6 6 0 -0.603767 0.062352 -0.169915 7 1 0 -0.496027 0.474769 -1.178633 8 6 0 -1.801654 -0.813665 -0.112754 9 1 0 -1.772480 -1.729861 0.461514 10 6 0 -3.105260 -0.318755 -0.614271 11 1 0 -2.980427 0.279011 -1.519760 12 1 0 -3.588195 0.334397 0.122406 13 1 0 -3.792479 -1.137873 -0.825177 14 6 0 0.759917 -1.021152 1.683170 15 1 0 -0.026292 -1.739176 1.909950 16 1 0 0.613192 -0.144518 2.310333 17 1 0 1.720527 -1.476198 1.920984 18 8 0 1.795238 0.317613 0.120588 19 8 0 1.990613 0.716715 -1.234481 20 1 0 2.812696 0.264208 -1.448604 21 8 0 -0.861953 1.172179 0.704013 22 8 0 -0.201937 2.336085 0.215126 23 1 0 0.721872 2.147123 0.429364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088854 0.000000 3 H 1.762289 1.088634 0.000000 4 H 1.775566 1.091052 1.764317 0.000000 5 C 2.170506 1.521293 2.156370 2.151184 0.000000 6 C 2.718989 2.530636 2.854564 3.470763 1.541670 7 H 2.538494 2.788938 3.279037 3.728115 2.154068 8 C 3.243203 3.025734 2.788415 4.063521 2.542835 9 H 3.466371 2.991937 2.431378 3.915812 2.726720 10 C 4.343969 4.365253 4.101609 5.440446 3.921127 11 H 4.303197 4.572107 4.492119 5.656348 4.182514 12 H 5.218773 5.128663 4.911625 6.167527 4.412627 13 H 4.799574 4.832285 4.349878 5.893015 4.651269 14 C 3.471259 2.518807 2.743461 2.778694 1.521280 15 H 3.770742 2.791611 2.572511 3.180387 2.154672 16 H 4.304864 3.463919 3.756837 3.755580 2.159437 17 H 3.754779 2.735167 3.033418 2.547700 2.152833 18 O 2.798969 2.438495 3.374077 2.618202 1.446987 19 O 2.584189 2.796317 3.838427 3.025038 2.357852 20 H 2.666961 2.884256 3.970617 2.780938 2.823987 21 O 4.074473 3.795923 4.147117 4.592311 2.452235 22 O 4.505358 4.431367 5.042404 5.105423 3.114306 23 H 4.308306 4.145583 4.888320 4.640399 2.795992 6 7 8 9 10 6 C 0.000000 7 H 1.095084 0.000000 8 C 1.485129 2.121515 0.000000 9 H 2.230834 3.029820 1.081688 0.000000 10 C 2.569079 2.785011 1.481839 2.219197 0.000000 11 H 2.741813 2.515339 2.136145 3.069226 1.092162 12 H 3.011026 3.357665 2.136604 2.770014 1.096598 13 H 3.469552 3.686752 2.139168 2.467067 1.089818 14 C 2.543135 3.464837 3.135289 2.899611 4.550955 15 H 2.811550 3.829040 2.846016 2.268750 4.227214 16 H 2.770453 3.713054 3.485769 3.409233 4.733979 17 H 3.484442 4.281006 4.120776 3.794140 5.572739 18 O 2.429974 2.638668 3.777813 4.127589 4.995985 19 O 2.879635 2.499006 4.240475 4.798229 5.236868 20 H 3.653493 3.326390 4.923264 5.352448 6.004845 21 O 1.436010 2.040744 2.343869 3.051180 2.998864 22 O 2.340851 2.343832 3.547890 4.365687 4.020617 23 H 2.542188 2.620248 3.927893 4.610187 4.670832 11 12 13 14 15 11 H 0.000000 12 H 1.751902 0.000000 13 H 1.774665 1.762731 0.000000 14 C 5.093069 4.814518 5.199013 0.000000 15 H 4.956097 4.492458 4.693255 1.088628 0.000000 16 H 5.269069 4.761097 5.498009 1.087818 1.764137 17 H 6.084279 5.890304 6.168395 1.089218 1.766538 18 O 5.049673 5.383460 5.851110 2.303442 3.278744 19 O 4.998420 5.754165 6.086967 3.612130 4.470655 20 H 5.793579 6.591238 6.781064 3.959048 4.832523 21 O 3.198569 2.910763 4.032709 2.898260 3.260154 22 O 3.867995 3.934730 5.103195 3.788318 4.417129 23 H 4.582133 4.685817 5.722275 3.407557 4.225542 16 17 18 19 20 16 H 0.000000 17 H 1.775150 0.000000 18 O 2.530965 2.542590 0.000000 19 O 3.899324 3.852113 1.426067 0.000000 20 H 4.374299 3.946640 1.870946 0.962514 0.000000 21 O 2.547550 3.894114 2.851549 3.478842 4.354448 22 O 3.347794 4.597752 2.841104 3.087231 4.018543 23 H 2.966728 4.043600 2.143493 2.534591 3.382851 21 22 23 21 O 0.000000 22 O 1.424538 0.000000 23 H 1.880013 0.966968 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.926594 -1.563227 -1.728523 2 6 0 1.017800 -1.821615 -0.674710 3 1 0 0.320076 -2.630229 -0.463886 4 1 0 2.027773 -2.187276 -0.483290 5 6 0 0.725732 -0.625319 0.218546 6 6 0 -0.602806 0.054754 -0.167762 7 1 0 -0.500326 0.462994 -1.178725 8 6 0 -1.787114 -0.839284 -0.106776 9 1 0 -1.744456 -1.751613 0.472778 10 6 0 -3.097641 -0.367411 -0.612447 11 1 0 -2.981038 0.227009 -1.521230 12 1 0 -3.591392 0.282431 0.119975 13 1 0 -3.771923 -1.198221 -0.819334 14 6 0 0.775376 -0.996960 1.692897 15 1 0 0.000076 -1.725707 1.923006 16 1 0 0.614470 -0.119112 2.314862 17 1 0 1.742622 -1.435773 1.934292 18 8 0 1.791660 0.348627 0.123692 19 8 0 1.982350 0.742920 -1.233452 20 1 0 2.811543 0.301919 -1.444139 21 8 0 -0.879023 1.165460 0.699510 22 8 0 -0.236485 2.336580 0.204608 23 1 0 0.689891 2.163113 0.420862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5966646 1.0763366 0.8671985 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 617.0719160792 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 = 617.0563033465 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003187 0.002134 -0.003962 Ang= -0.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -537.156374459 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060549 0.000000374 0.000138739 2 6 -0.000020530 -0.000103148 -0.000046178 3 1 0.000072244 0.000064453 0.000001752 4 1 -0.000118701 0.000054872 -0.000025010 5 6 -0.000013906 0.000144665 -0.000248157 6 6 0.000153029 -0.000537354 -0.000142913 7 1 -0.000002848 0.000004940 0.000083020 8 6 -0.000012936 0.000255772 0.000199383 9 1 0.000049540 0.000025308 -0.000097750 10 6 -0.000110619 -0.000047981 -0.000045574 11 1 -0.000010346 -0.000044427 0.000075972 12 1 0.000056193 -0.000066918 -0.000083539 13 1 0.000069173 0.000086363 0.000012757 14 6 0.000003102 0.000046575 0.000184301 15 1 0.000059619 0.000020149 -0.000024354 16 1 -0.000007605 -0.000106930 -0.000060803 17 1 -0.000093319 0.000024726 -0.000058115 18 8 0.000068516 -0.000209256 0.000096068 19 8 0.000300248 -0.000068273 -0.000204644 20 1 -0.000353839 0.000121289 0.000170570 21 8 0.000053055 0.000506989 -0.000088522 22 8 0.000214776 -0.000371495 0.000359877 23 1 -0.000415395 0.000199306 -0.000196880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537354 RMS 0.000166780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479708 RMS 0.000107521 Search for a local minimum. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.98D-05 DEPred=-1.92D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 3.5676D-01 6.1209D-01 Trust test= 1.03D+00 RLast= 2.04D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00082 0.00341 0.00370 0.00444 0.00771 Eigenvalues --- 0.00842 0.00875 0.00952 0.01621 0.02863 Eigenvalues --- 0.04339 0.04635 0.05530 0.05598 0.05672 Eigenvalues --- 0.05702 0.05971 0.06004 0.07133 0.07307 Eigenvalues --- 0.07594 0.09055 0.15686 0.15748 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16007 Eigenvalues --- 0.16029 0.16126 0.16203 0.16351 0.17063 Eigenvalues --- 0.17679 0.19595 0.21893 0.22041 0.25718 Eigenvalues --- 0.27882 0.29214 0.30232 0.30567 0.33261 Eigenvalues --- 0.33352 0.33806 0.33984 0.33990 0.34124 Eigenvalues --- 0.34159 0.34269 0.34341 0.34357 0.34449 Eigenvalues --- 0.35035 0.35721 0.36549 0.38025 0.39368 Eigenvalues --- 0.41222 0.52333 0.56085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.27917908D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89953 0.49251 -0.51629 0.05190 0.07235 Iteration 1 RMS(Cart)= 0.00494274 RMS(Int)= 0.00001068 Iteration 2 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 -0.00014 -0.00005 -0.00025 -0.00030 2.05734 R2 2.05722 -0.00009 -0.00003 -0.00022 -0.00025 2.05697 R3 2.06179 -0.00013 -0.00002 -0.00028 -0.00030 2.06149 R4 2.87483 -0.00005 -0.00006 -0.00005 -0.00011 2.87472 R5 2.91333 -0.00005 0.00028 -0.00067 -0.00039 2.91295 R6 2.87480 0.00004 -0.00003 0.00007 0.00004 2.87484 R7 2.73441 -0.00010 -0.00009 -0.00011 -0.00020 2.73421 R8 2.06941 -0.00008 -0.00004 0.00002 -0.00002 2.06939 R9 2.80649 -0.00015 0.00008 -0.00043 -0.00035 2.80613 R10 2.71367 0.00033 -0.00007 0.00040 0.00032 2.71399 R11 2.04409 -0.00007 -0.00005 -0.00016 -0.00021 2.04388 R12 2.80027 -0.00002 -0.00007 0.00003 -0.00004 2.80023 R13 2.06389 -0.00009 -0.00003 -0.00011 -0.00015 2.06374 R14 2.07227 -0.00012 -0.00003 -0.00030 -0.00033 2.07194 R15 2.05946 -0.00011 -0.00003 -0.00027 -0.00030 2.05915 R16 2.05721 -0.00006 -0.00006 -0.00007 -0.00013 2.05708 R17 2.05568 -0.00012 -0.00003 -0.00024 -0.00027 2.05541 R18 2.05832 -0.00010 -0.00002 -0.00022 -0.00024 2.05808 R19 2.69488 0.00004 -0.00031 0.00024 -0.00007 2.69481 R20 1.81889 -0.00040 -0.00009 -0.00049 -0.00058 1.81831 R21 2.69199 -0.00029 0.00009 -0.00098 -0.00089 2.69109 R22 1.82731 -0.00048 -0.00001 -0.00071 -0.00072 1.82659 A1 1.88599 0.00004 0.00004 0.00028 0.00032 1.88631 A2 1.90378 0.00000 -0.00002 -0.00013 -0.00015 1.90363 A3 1.94506 -0.00003 -0.00003 -0.00001 -0.00004 1.94502 A4 1.88638 0.00000 0.00002 -0.00018 -0.00015 1.88623 A5 1.92553 0.00001 -0.00010 0.00042 0.00033 1.92586 A6 1.91585 -0.00001 0.00008 -0.00038 -0.00030 1.91556 A7 1.94465 0.00000 -0.00003 0.00015 0.00013 1.94477 A8 1.95054 0.00001 -0.00010 -0.00015 -0.00025 1.95029 A9 1.92770 -0.00005 -0.00016 0.00002 -0.00014 1.92756 A10 1.95922 -0.00005 0.00008 -0.00056 -0.00048 1.95874 A11 1.89808 0.00011 0.00017 0.00056 0.00073 1.89881 A12 1.77616 -0.00002 0.00004 -0.00001 0.00004 1.77620 A13 1.89139 0.00002 0.00001 0.00015 0.00016 1.89155 A14 1.99474 -0.00011 -0.00022 0.00003 -0.00019 1.99455 A15 1.93437 0.00023 0.00043 0.00023 0.00066 1.93503 A16 1.91448 0.00005 -0.00028 0.00036 0.00008 1.91455 A17 1.86211 -0.00006 -0.00012 -0.00003 -0.00015 1.86195 A18 1.86234 -0.00014 0.00018 -0.00074 -0.00056 1.86178 A19 2.09243 -0.00009 0.00006 0.00025 0.00029 2.09272 A20 2.09387 0.00012 -0.00004 0.00035 0.00029 2.09416 A21 2.07864 -0.00002 0.00002 0.00056 0.00056 2.07920 A22 1.94211 0.00000 -0.00003 -0.00009 -0.00012 1.94199 A23 1.93798 0.00000 -0.00001 0.00009 0.00008 1.93806 A24 1.94895 0.00001 0.00003 0.00003 0.00006 1.94901 A25 1.85595 0.00000 0.00000 -0.00026 -0.00026 1.85569 A26 1.89970 0.00000 0.00001 -0.00001 0.00000 1.89970 A27 1.87546 0.00000 0.00000 0.00024 0.00024 1.87570 A28 1.92319 -0.00001 0.00003 -0.00018 -0.00015 1.92305 A29 1.93066 0.00003 0.00000 0.00014 0.00015 1.93081 A30 1.92004 -0.00005 0.00003 -0.00021 -0.00018 1.91986 A31 1.89021 0.00000 -0.00002 -0.00001 -0.00004 1.89017 A32 1.89220 0.00001 -0.00001 0.00001 -0.00001 1.89219 A33 1.90683 0.00002 -0.00003 0.00025 0.00022 1.90706 A34 1.92516 -0.00001 0.00005 -0.00001 0.00004 1.92520 A35 1.76892 -0.00018 0.00007 -0.00067 -0.00059 1.76833 A36 1.91696 0.00034 0.00073 0.00023 0.00095 1.91791 A37 1.77924 0.00026 0.00088 0.00007 0.00094 1.78019 D1 0.87879 0.00008 -0.00006 0.00087 0.00081 0.87960 D2 3.08638 0.00002 -0.00005 0.00013 0.00007 3.08645 D3 -1.23281 -0.00002 -0.00015 0.00004 -0.00011 -1.23291 D4 -1.21636 0.00005 -0.00003 0.00024 0.00022 -1.21614 D5 0.99122 -0.00001 -0.00002 -0.00050 -0.00052 0.99070 D6 2.95523 -0.00005 -0.00012 -0.00058 -0.00070 2.95453 D7 2.98984 0.00005 -0.00005 0.00044 0.00039 2.99023 D8 -1.08576 -0.00001 -0.00004 -0.00030 -0.00035 -1.08611 D9 0.87824 -0.00005 -0.00014 -0.00039 -0.00053 0.87771 D10 -1.12372 0.00002 -0.00125 0.00449 0.00324 -1.12048 D11 1.01679 0.00003 -0.00175 0.00508 0.00333 1.02011 D12 3.12175 -0.00005 -0.00135 0.00431 0.00296 3.12471 D13 2.95665 0.00005 -0.00115 0.00501 0.00385 2.96050 D14 -1.18603 0.00006 -0.00166 0.00560 0.00394 -1.18209 D15 0.91894 -0.00002 -0.00126 0.00483 0.00357 0.92251 D16 1.00511 0.00003 -0.00135 0.00499 0.00364 1.00875 D17 -3.13757 0.00004 -0.00185 0.00558 0.00373 -3.13384 D18 -1.03261 -0.00004 -0.00145 0.00481 0.00336 -1.02925 D19 -1.10242 0.00001 -0.00027 0.00034 0.00008 -1.10235 D20 3.09117 0.00000 -0.00026 0.00038 0.00012 3.09129 D21 0.98290 -0.00002 -0.00025 0.00011 -0.00014 0.98277 D22 1.09719 -0.00002 -0.00032 -0.00001 -0.00033 1.09686 D23 -0.99240 -0.00003 -0.00031 0.00003 -0.00029 -0.99268 D24 -3.10067 -0.00005 -0.00030 -0.00024 -0.00055 -3.10121 D25 3.12363 0.00007 -0.00006 0.00039 0.00033 3.12396 D26 1.03404 0.00006 -0.00005 0.00043 0.00038 1.03442 D27 -1.07423 0.00004 -0.00004 0.00016 0.00012 -1.07411 D28 0.98168 0.00003 -0.00014 0.00081 0.00067 0.98235 D29 -1.15742 0.00000 -0.00012 0.00024 0.00012 -1.15730 D30 3.05515 0.00001 -0.00031 0.00064 0.00033 3.05549 D31 0.33902 0.00002 -0.00010 -0.01012 -0.01022 0.32880 D32 -3.00850 0.00007 -0.00007 -0.00360 -0.00367 -3.01216 D33 2.46692 0.00001 -0.00045 -0.00964 -0.01008 2.45683 D34 -0.88060 0.00006 -0.00042 -0.00312 -0.00353 -0.88413 D35 -1.80553 -0.00011 -0.00063 -0.00989 -0.01053 -1.81605 D36 1.13014 -0.00006 -0.00060 -0.00337 -0.00398 1.12617 D37 1.50290 0.00018 0.00121 0.00529 0.00650 1.50941 D38 -0.55277 0.00007 0.00104 0.00501 0.00605 -0.54672 D39 -2.59847 0.00010 0.00133 0.00497 0.00631 -2.59216 D40 0.67900 -0.00003 0.00017 -0.00091 -0.00073 0.67827 D41 -1.38471 -0.00002 0.00020 -0.00058 -0.00038 -1.38509 D42 2.80565 -0.00003 0.00018 -0.00096 -0.00078 2.80487 D43 -2.66689 0.00002 0.00021 0.00552 0.00573 -2.66115 D44 1.55258 0.00003 0.00023 0.00585 0.00609 1.55867 D45 -0.54024 0.00002 0.00021 0.00547 0.00569 -0.53455 D46 -1.87141 0.00006 0.00659 -0.00076 0.00583 -1.86558 D47 -1.28645 0.00007 0.00081 -0.00585 -0.00505 -1.29150 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.018818 0.001800 NO RMS Displacement 0.004942 0.001200 NO Predicted change in Energy=-3.333775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.903211 -1.568715 -1.741972 2 6 0 0.989234 -1.835640 -0.690015 3 1 0 0.279259 -2.634905 -0.485200 4 1 0 1.993178 -2.217905 -0.500241 5 6 0 0.715119 -0.641015 0.211035 6 6 0 -0.602518 0.061855 -0.170961 7 1 0 -0.494771 0.472411 -1.180426 8 6 0 -1.800755 -0.813236 -0.111852 9 1 0 -1.769219 -1.733035 0.456287 10 6 0 -3.105357 -0.317242 -0.609634 11 1 0 -2.982300 0.281897 -1.514365 12 1 0 -3.586320 0.335017 0.128861 13 1 0 -3.793155 -1.135707 -0.820352 14 6 0 0.757545 -1.023721 1.682800 15 1 0 -0.029265 -1.741806 1.906963 16 1 0 0.609768 -0.148060 2.310829 17 1 0 1.717449 -1.479400 1.921660 18 8 0 1.796433 0.316381 0.123782 19 8 0 1.994278 0.717405 -1.230324 20 1 0 2.813349 0.260319 -1.444879 21 8 0 -0.860776 1.173554 0.700844 22 8 0 -0.208033 2.338690 0.206528 23 1 0 0.716821 2.157081 0.420904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088697 0.000000 3 H 1.762258 1.088503 0.000000 4 H 1.775209 1.090891 1.763982 0.000000 5 C 2.170308 1.521236 2.156459 2.150798 0.000000 6 C 2.719201 2.530529 2.854609 3.470355 1.541464 7 H 2.536904 2.787449 3.276869 3.726975 2.153999 8 C 3.246456 3.027148 2.790041 4.064218 2.542349 9 H 3.464279 2.988913 2.428174 3.912247 2.724810 10 C 4.349367 4.367800 4.103983 5.442385 3.921016 11 H 4.309729 4.575652 4.494961 5.659756 4.183261 12 H 5.223036 5.130108 4.913269 6.167980 4.411549 13 H 4.805490 4.835094 4.352525 5.895360 4.651130 14 C 3.470921 2.518560 2.743154 2.778225 1.521301 15 H 3.770171 2.791136 2.572014 3.179870 2.154535 16 H 4.304598 3.463667 3.756516 3.755023 2.159454 17 H 3.754085 2.734602 3.032583 2.546963 2.152625 18 O 2.798655 2.438244 3.373836 2.617388 1.446881 19 O 2.584290 2.796442 3.838553 3.024743 2.357768 20 H 2.661250 2.879281 3.965466 2.776079 2.820820 21 O 4.074191 3.796350 4.148583 4.592347 2.452757 22 O 4.505478 4.434216 5.045056 5.109541 3.119435 23 H 4.312114 4.153333 4.896490 4.649527 2.805956 6 7 8 9 10 6 C 0.000000 7 H 1.095073 0.000000 8 C 1.484942 2.121399 0.000000 9 H 2.230753 3.027711 1.081576 0.000000 10 C 2.569116 2.786488 1.481818 2.219442 0.000000 11 H 2.741627 2.517064 2.135979 3.068385 1.092084 12 H 3.011244 3.360176 2.136509 2.772346 1.096422 13 H 3.469298 3.687144 2.139068 2.466358 1.089657 14 C 2.542572 3.464789 3.132089 2.896894 4.547129 15 H 2.810619 3.827717 2.841837 2.265387 4.221965 16 H 2.770014 3.714007 3.481733 3.407499 4.728624 17 H 3.483787 4.280937 4.117852 3.790580 5.569338 18 O 2.430354 2.641007 3.777741 4.126081 4.996692 19 O 2.880164 2.501575 4.242183 4.797210 5.240423 20 H 3.651082 3.325444 4.921325 5.346758 6.005189 21 O 1.436181 2.040768 2.343368 3.055051 2.996326 22 O 2.341387 2.342831 3.545810 4.367909 4.014297 23 H 2.545767 2.621131 3.929988 4.616779 4.668333 11 12 13 14 15 11 H 0.000000 12 H 1.751529 0.000000 13 H 1.774469 1.762616 0.000000 14 C 5.090475 4.809372 5.194918 0.000000 15 H 4.951896 4.486367 4.687480 1.088561 0.000000 16 H 5.264971 4.754104 5.492310 1.087677 1.763944 17 H 6.082440 5.885253 6.164698 1.089088 1.766375 18 O 5.051832 5.382788 5.851790 2.303410 3.278573 19 O 5.003666 5.756446 6.090688 3.612107 4.470460 20 H 5.796105 6.590751 6.781210 3.956951 4.829472 21 O 3.194224 2.908419 4.030579 2.900210 3.262738 22 O 3.858552 3.928557 5.096961 3.797042 4.424239 23 H 4.576580 4.682118 5.720407 3.422212 4.238671 16 17 18 19 20 16 H 0.000000 17 H 1.775071 0.000000 18 O 2.531216 2.542329 0.000000 19 O 3.899443 3.851959 1.426031 0.000000 20 H 4.373544 3.944769 1.870283 0.962206 0.000000 21 O 2.549748 3.895613 2.851053 3.476896 4.351703 22 O 3.358691 4.607274 2.848590 3.089220 4.021880 23 H 2.982775 4.059251 2.154535 2.535964 3.387371 21 22 23 21 O 0.000000 22 O 1.424066 0.000000 23 H 1.880027 0.966589 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.935197 -1.553830 -1.733730 2 6 0 1.024152 -1.816905 -0.681047 3 1 0 0.328049 -2.628130 -0.475634 4 1 0 2.034365 -2.180976 -0.488785 5 6 0 0.727485 -0.625346 0.216914 6 6 0 -0.601707 0.053324 -0.168790 7 1 0 -0.499528 0.463519 -1.178980 8 6 0 -1.784412 -0.842650 -0.109716 9 1 0 -1.737602 -1.760510 0.460502 10 6 0 -3.096727 -0.370845 -0.610729 11 1 0 -2.982744 0.228401 -1.516576 12 1 0 -3.590364 0.274428 0.125537 13 1 0 -3.769619 -1.201781 -0.820767 14 6 0 0.774189 -1.004039 1.689587 15 1 0 -0.000200 -1.735411 1.914044 16 1 0 0.609929 -0.129758 2.315440 17 1 0 1.741583 -1.442183 1.931026 18 8 0 1.791881 0.350796 0.129323 19 8 0 1.984890 0.752301 -1.225338 20 1 0 2.812258 0.309277 -1.437542 21 8 0 -0.881006 1.162186 0.700136 22 8 0 -0.248098 2.337584 0.204321 23 1 0 0.679456 2.172794 0.420614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5969378 1.0765973 0.8663013 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 617.0220610443 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 = 617.0064471425 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001459 0.000488 -0.001159 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -537.156377647 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020921 0.000007137 0.000026376 2 6 -0.000032310 -0.000056254 -0.000015093 3 1 0.000010118 0.000015220 -0.000004511 4 1 -0.000018654 0.000006305 -0.000000236 5 6 0.000042908 0.000226836 -0.000047258 6 6 0.000063032 -0.000403273 -0.000189256 7 1 0.000008562 0.000054278 0.000068112 8 6 -0.000031416 0.000106654 0.000051320 9 1 0.000007555 0.000010898 -0.000055172 10 6 -0.000021857 -0.000028802 -0.000015338 11 1 -0.000001822 -0.000007354 0.000014560 12 1 0.000004721 -0.000018653 -0.000019647 13 1 0.000013546 0.000013705 0.000000627 14 6 -0.000007652 0.000005421 0.000118689 15 1 0.000049784 -0.000016772 -0.000003125 16 1 0.000000708 -0.000015816 -0.000026344 17 1 -0.000017020 0.000005857 -0.000007394 18 8 -0.000142270 -0.000102669 0.000123913 19 8 0.000085908 -0.000005488 -0.000120596 20 1 -0.000067794 0.000050794 0.000000937 21 8 0.000057000 0.000336664 0.000031855 22 8 0.000103477 -0.000224494 0.000138495 23 1 -0.000127444 0.000039804 -0.000070914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403273 RMS 0.000093824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184992 RMS 0.000050117 Search for a local minimum. Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -3.19D-06 DEPred=-3.33D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 6.0000D-01 8.2882D-02 Trust test= 9.56D-01 RLast= 2.76D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00078 0.00328 0.00365 0.00503 0.00798 Eigenvalues --- 0.00871 0.00884 0.00980 0.01606 0.02767 Eigenvalues --- 0.04344 0.04598 0.05543 0.05611 0.05668 Eigenvalues --- 0.05703 0.05931 0.06094 0.07133 0.07308 Eigenvalues --- 0.07623 0.09103 0.15671 0.15765 0.15975 Eigenvalues --- 0.15988 0.16000 0.16000 0.16005 0.16010 Eigenvalues --- 0.16035 0.16134 0.16241 0.16577 0.16941 Eigenvalues --- 0.17534 0.19768 0.21731 0.23050 0.26839 Eigenvalues --- 0.27921 0.29271 0.30619 0.32278 0.33313 Eigenvalues --- 0.33384 0.33918 0.33991 0.34076 0.34149 Eigenvalues --- 0.34195 0.34299 0.34328 0.34347 0.34405 Eigenvalues --- 0.34472 0.35124 0.36607 0.37524 0.38952 Eigenvalues --- 0.42408 0.51526 0.53525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.60107191D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93947 0.17477 -0.39331 0.20719 0.07188 Iteration 1 RMS(Cart)= 0.00194402 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05734 -0.00003 -0.00004 -0.00008 -0.00012 2.05722 R2 2.05697 -0.00002 -0.00006 -0.00003 -0.00008 2.05689 R3 2.06149 -0.00002 -0.00007 -0.00003 -0.00010 2.06139 R4 2.87472 0.00001 0.00010 -0.00012 -0.00002 2.87470 R5 2.91295 -0.00011 0.00003 -0.00050 -0.00047 2.91248 R6 2.87484 0.00008 0.00008 0.00016 0.00024 2.87508 R7 2.73421 -0.00013 -0.00012 -0.00018 -0.00030 2.73391 R8 2.06939 -0.00004 -0.00003 -0.00004 -0.00008 2.06931 R9 2.80613 -0.00002 0.00004 -0.00021 -0.00017 2.80596 R10 2.71399 0.00017 -0.00014 0.00074 0.00060 2.71459 R11 2.04388 -0.00004 -0.00006 -0.00005 -0.00012 2.04377 R12 2.80023 0.00000 0.00000 -0.00001 0.00000 2.80023 R13 2.06374 -0.00002 -0.00004 -0.00001 -0.00005 2.06369 R14 2.07194 -0.00003 -0.00005 -0.00008 -0.00013 2.07181 R15 2.05915 -0.00002 -0.00005 -0.00005 -0.00010 2.05905 R16 2.05708 -0.00003 -0.00007 0.00001 -0.00006 2.05702 R17 2.05541 -0.00003 -0.00004 -0.00008 -0.00012 2.05529 R18 2.05808 -0.00002 -0.00005 -0.00004 -0.00008 2.05799 R19 2.69481 0.00013 -0.00015 0.00053 0.00039 2.69520 R20 1.81831 -0.00008 -0.00012 -0.00010 -0.00023 1.81808 R21 2.69109 -0.00018 -0.00039 -0.00011 -0.00050 2.69059 R22 1.82659 -0.00015 -0.00017 -0.00018 -0.00035 1.82624 A1 1.88631 0.00001 -0.00002 0.00021 0.00020 1.88651 A2 1.90363 0.00000 -0.00006 -0.00001 -0.00007 1.90356 A3 1.94502 -0.00001 0.00006 -0.00017 -0.00011 1.94490 A4 1.88623 0.00000 -0.00004 0.00003 -0.00001 1.88622 A5 1.92586 0.00000 0.00011 -0.00001 0.00010 1.92596 A6 1.91556 0.00000 -0.00005 -0.00005 -0.00010 1.91546 A7 1.94477 -0.00001 0.00006 -0.00003 0.00003 1.94480 A8 1.95029 -0.00003 0.00011 -0.00024 -0.00012 1.95017 A9 1.92756 0.00004 -0.00008 0.00021 0.00012 1.92769 A10 1.95874 0.00005 0.00009 0.00003 0.00013 1.95887 A11 1.89881 -0.00005 -0.00006 -0.00012 -0.00018 1.89863 A12 1.77620 -0.00001 -0.00016 0.00017 0.00002 1.77621 A13 1.89155 -0.00001 -0.00011 0.00007 -0.00003 1.89152 A14 1.99455 0.00012 0.00036 0.00014 0.00050 1.99504 A15 1.93503 -0.00015 -0.00004 -0.00047 -0.00051 1.93452 A16 1.91455 -0.00003 -0.00012 0.00044 0.00032 1.91488 A17 1.86195 -0.00001 -0.00015 -0.00046 -0.00061 1.86134 A18 1.86178 0.00006 0.00002 0.00024 0.00026 1.86205 A19 2.09272 -0.00003 0.00007 0.00004 0.00010 2.09282 A20 2.09416 0.00007 -0.00001 0.00048 0.00047 2.09464 A21 2.07920 -0.00003 -0.00002 0.00024 0.00022 2.07942 A22 1.94199 0.00000 -0.00003 0.00002 -0.00001 1.94197 A23 1.93806 0.00001 -0.00002 0.00011 0.00009 1.93816 A24 1.94901 0.00000 0.00008 -0.00014 -0.00006 1.94896 A25 1.85569 0.00000 -0.00004 -0.00004 -0.00007 1.85562 A26 1.89970 0.00000 0.00000 -0.00001 -0.00001 1.89969 A27 1.87570 0.00000 0.00000 0.00006 0.00006 1.87576 A28 1.92305 0.00002 0.00010 -0.00005 0.00005 1.92310 A29 1.93081 -0.00002 0.00006 -0.00010 -0.00004 1.93077 A30 1.91986 -0.00001 -0.00002 -0.00014 -0.00016 1.91970 A31 1.89017 0.00001 -0.00004 0.00024 0.00020 1.89038 A32 1.89219 -0.00002 -0.00007 -0.00008 -0.00016 1.89204 A33 1.90706 0.00001 -0.00003 0.00014 0.00010 1.90716 A34 1.92520 0.00000 0.00004 -0.00003 0.00001 1.92521 A35 1.76833 0.00004 0.00029 -0.00038 -0.00010 1.76823 A36 1.91791 -0.00010 -0.00019 0.00033 0.00015 1.91806 A37 1.78019 0.00005 -0.00004 0.00067 0.00063 1.78082 D1 0.87960 -0.00002 0.00004 0.00128 0.00132 0.88092 D2 3.08645 0.00003 0.00030 0.00112 0.00141 3.08786 D3 -1.23291 0.00002 0.00012 0.00132 0.00144 -1.23148 D4 -1.21614 -0.00002 -0.00005 0.00113 0.00107 -1.21507 D5 0.99070 0.00002 0.00021 0.00097 0.00117 0.99188 D6 2.95453 0.00002 0.00003 0.00116 0.00120 2.95572 D7 2.99023 -0.00002 -0.00004 0.00112 0.00109 2.99132 D8 -1.08611 0.00002 0.00022 0.00096 0.00119 -1.08492 D9 0.87771 0.00001 0.00005 0.00116 0.00121 0.87892 D10 -1.12048 -0.00005 -0.00049 -0.00135 -0.00185 -1.12233 D11 1.02011 -0.00001 -0.00048 -0.00063 -0.00111 1.01900 D12 3.12471 0.00004 -0.00023 -0.00057 -0.00080 3.12391 D13 2.96050 -0.00005 -0.00077 -0.00104 -0.00181 2.95870 D14 -1.18209 -0.00001 -0.00075 -0.00032 -0.00107 -1.18316 D15 0.92251 0.00005 -0.00050 -0.00026 -0.00076 0.92175 D16 1.00875 -0.00004 -0.00060 -0.00120 -0.00179 1.00696 D17 -3.13384 0.00000 -0.00058 -0.00048 -0.00106 -3.13490 D18 -1.02925 0.00005 -0.00033 -0.00041 -0.00075 -1.02999 D19 -1.10235 0.00003 0.00009 0.00254 0.00263 -1.09972 D20 3.09129 0.00001 0.00003 0.00233 0.00236 3.09366 D21 0.98277 0.00001 0.00005 0.00232 0.00236 0.98513 D22 1.09686 0.00004 0.00033 0.00234 0.00267 1.09953 D23 -0.99268 0.00002 0.00027 0.00213 0.00241 -0.99028 D24 -3.10121 0.00002 0.00029 0.00212 0.00241 -3.09880 D25 3.12396 0.00000 0.00022 0.00230 0.00253 3.12649 D26 1.03442 -0.00002 0.00016 0.00210 0.00226 1.03668 D27 -1.07411 -0.00001 0.00018 0.00208 0.00226 -1.07184 D28 0.98235 0.00002 -0.00045 0.00201 0.00156 0.98390 D29 -1.15730 0.00003 -0.00043 0.00199 0.00156 -1.15574 D30 3.05549 0.00000 -0.00044 0.00192 0.00148 3.05697 D31 0.32880 -0.00005 -0.00064 -0.00430 -0.00494 0.32386 D32 -3.01216 -0.00003 -0.00037 0.00013 -0.00024 -3.01241 D33 2.45683 0.00000 -0.00062 -0.00377 -0.00439 2.45245 D34 -0.88413 0.00003 -0.00035 0.00065 0.00031 -0.88382 D35 -1.81605 0.00001 -0.00084 -0.00396 -0.00480 -1.82085 D36 1.12617 0.00004 -0.00057 0.00046 -0.00011 1.12606 D37 1.50941 -0.00009 -0.00047 -0.00039 -0.00086 1.50855 D38 -0.54672 0.00000 -0.00023 0.00005 -0.00018 -0.54690 D39 -2.59216 0.00001 -0.00003 -0.00035 -0.00039 -2.59255 D40 0.67827 -0.00002 0.00004 -0.00183 -0.00179 0.67648 D41 -1.38509 -0.00002 0.00011 -0.00187 -0.00175 -1.38685 D42 2.80487 -0.00002 0.00007 -0.00192 -0.00185 2.80302 D43 -2.66115 0.00001 0.00032 0.00254 0.00286 -2.65830 D44 1.55867 0.00001 0.00039 0.00250 0.00289 1.56156 D45 -0.53455 0.00001 0.00035 0.00245 0.00280 -0.53176 D46 -1.86558 -0.00001 0.00126 -0.00196 -0.00070 -1.86629 D47 -1.29150 0.00006 0.00205 0.00174 0.00380 -1.28770 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008708 0.001800 NO RMS Displacement 0.001944 0.001200 NO Predicted change in Energy=-1.016364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.903704 -1.569652 -1.741049 2 6 0 0.988710 -1.836294 -0.689005 3 1 0 0.278077 -2.634940 -0.484290 4 1 0 1.992214 -2.219160 -0.498404 5 6 0 0.715017 -0.641031 0.211307 6 6 0 -0.602411 0.061683 -0.170703 7 1 0 -0.494205 0.473167 -1.179697 8 6 0 -1.800910 -0.812945 -0.112316 9 1 0 -1.768538 -1.735189 0.451679 10 6 0 -3.105528 -0.316808 -0.609908 11 1 0 -2.982293 0.284230 -1.513321 12 1 0 -3.587417 0.333635 0.129482 13 1 0 -3.792551 -1.135302 -0.822744 14 6 0 0.757978 -1.022925 1.683399 15 1 0 -0.027086 -1.742814 1.907749 16 1 0 0.608140 -0.147300 2.310881 17 1 0 1.718846 -1.476323 1.922520 18 8 0 1.796159 0.316234 0.123106 19 8 0 1.992242 0.718021 -1.231246 20 1 0 2.811242 0.261541 -1.446826 21 8 0 -0.860205 1.173457 0.701666 22 8 0 -0.206518 2.338177 0.208382 23 1 0 0.718510 2.154762 0.419605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088633 0.000000 3 H 1.762297 1.088459 0.000000 4 H 1.775072 1.090841 1.763898 0.000000 5 C 2.170169 1.521224 2.156489 2.150677 0.000000 6 C 2.719489 2.530340 2.854009 3.470116 1.541218 7 H 2.538183 2.788087 3.277246 3.727608 2.153728 8 C 3.246585 3.026846 2.789304 4.063778 2.542474 9 H 3.460684 2.985599 2.423680 3.908982 2.724519 10 C 4.350062 4.367823 4.103450 5.442274 3.921234 11 H 4.311578 4.576569 4.495605 5.660630 4.183365 12 H 5.224132 5.130249 4.912352 6.167924 4.412211 13 H 4.804867 4.834225 4.351261 5.894357 4.650992 14 C 3.470878 2.518553 2.743679 2.777514 1.521428 15 H 3.769626 2.789930 2.571160 3.177113 2.154659 16 H 4.304484 3.463647 3.756365 3.755043 2.159492 17 H 3.754318 2.735460 3.034954 2.547040 2.152589 18 O 2.797877 2.438211 3.373860 2.617811 1.446722 19 O 2.584233 2.797432 3.839095 3.027225 2.357814 20 H 2.660552 2.880421 3.966485 2.779242 2.821028 21 O 4.074663 3.796189 4.148019 4.591983 2.452375 22 O 4.505996 4.433969 5.044454 5.109138 3.118479 23 H 4.309754 4.150970 4.894104 4.647177 2.803544 6 7 8 9 10 6 C 0.000000 7 H 1.095033 0.000000 8 C 1.484851 2.121524 0.000000 9 H 2.230686 3.026904 1.081514 0.000000 10 C 2.569387 2.787064 1.481816 2.219530 0.000000 11 H 2.741530 2.517455 2.135947 3.067976 1.092057 12 H 3.012363 3.361753 2.136520 2.773475 1.096353 13 H 3.469139 3.686959 2.138984 2.465896 1.089602 14 C 2.542582 3.464617 3.133144 2.899610 4.548025 15 H 2.811968 3.828980 2.844603 2.269990 4.224795 16 H 2.769001 3.712719 3.481162 3.409783 4.727692 17 H 3.483572 4.280404 4.119382 3.793710 5.570660 18 O 2.429868 2.639639 3.777483 4.125938 4.996458 19 O 2.878846 2.499006 4.240739 4.795200 5.238720 20 H 3.649858 3.322970 4.920100 5.344683 6.003590 21 O 1.436498 2.040561 2.343776 3.057414 2.997097 22 O 2.341551 2.342603 3.546054 4.369371 4.015320 23 H 2.544460 2.618436 3.929084 4.617158 4.668170 11 12 13 14 15 11 H 0.000000 12 H 1.751404 0.000000 13 H 1.774397 1.762552 0.000000 14 C 5.090903 4.810132 5.196219 0.000000 15 H 4.954378 4.488856 4.690777 1.088530 0.000000 16 H 5.263263 4.753157 5.491979 1.087614 1.763999 17 H 6.083194 5.886201 6.166706 1.089044 1.766214 18 O 5.050992 5.383609 5.851091 2.303406 3.278544 19 O 5.001373 5.756035 6.088145 3.612403 4.470646 20 H 5.793961 6.590356 6.778697 3.957784 4.829774 21 O 3.193767 2.910392 4.031482 2.899380 3.263948 22 O 3.858481 3.931271 5.097833 3.795119 4.424310 23 H 4.575044 4.684195 5.719932 3.420003 4.238110 16 17 18 19 20 16 H 0.000000 17 H 1.775048 0.000000 18 O 2.532314 2.541088 0.000000 19 O 3.900152 3.851770 1.426237 0.000000 20 H 4.375062 3.945376 1.870313 0.962086 0.000000 21 O 2.547549 3.894011 2.850585 3.475633 4.350533 22 O 3.355855 4.603879 2.847146 3.087391 4.019827 23 H 2.981374 4.055145 2.151610 2.532179 3.383398 21 22 23 21 O 0.000000 22 O 1.423800 0.000000 23 H 1.880122 0.966402 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.934875 -1.555696 -1.732639 2 6 0 1.022977 -1.818150 -0.679796 3 1 0 0.326010 -2.628483 -0.474028 4 1 0 2.032695 -2.183061 -0.486811 5 6 0 0.727292 -0.625532 0.217063 6 6 0 -0.601575 0.053244 -0.168589 7 1 0 -0.499069 0.463980 -1.178484 8 6 0 -1.784805 -0.841895 -0.109635 9 1 0 -1.737253 -1.762003 0.456769 10 6 0 -3.097114 -0.369735 -0.610321 11 1 0 -2.983020 0.231054 -1.515099 12 1 0 -3.591280 0.274125 0.126723 13 1 0 -3.769527 -1.200564 -0.822018 14 6 0 0.774748 -1.002882 1.690189 15 1 0 0.001967 -1.735712 1.915286 16 1 0 0.608838 -0.128398 2.315213 17 1 0 1.742991 -1.438931 1.931815 18 8 0 1.791792 0.350120 0.127919 19 8 0 1.982828 0.751807 -1.227184 20 1 0 2.809934 0.309060 -1.440447 21 8 0 -0.879875 1.162591 0.700564 22 8 0 -0.245781 2.337220 0.205208 23 1 0 0.681984 2.170420 0.418195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5966743 1.0768141 0.8665965 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 617.0612097556 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 = 617.0455967553 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000193 0.000186 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -537.156378585 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000483 0.000005804 -0.000020994 2 6 0.000028653 -0.000025867 0.000007393 3 1 -0.000000024 0.000002370 -0.000013422 4 1 0.000013302 -0.000008378 0.000000265 5 6 0.000010922 0.000076281 0.000003581 6 6 -0.000028248 -0.000166353 -0.000074956 7 1 -0.000012107 0.000020254 0.000012362 8 6 0.000019134 0.000070269 -0.000009414 9 1 -0.000001513 0.000007247 0.000000539 10 6 0.000025935 -0.000005578 0.000008448 11 1 0.000005163 0.000005144 -0.000003335 12 1 -0.000016241 0.000003053 0.000006604 13 1 -0.000009375 -0.000011219 -0.000001469 14 6 -0.000005324 0.000015078 0.000036573 15 1 0.000003957 -0.000015121 -0.000014889 16 1 -0.000000603 0.000002356 -0.000000012 17 1 0.000012572 -0.000006166 -0.000000518 18 8 -0.000045203 -0.000040544 0.000034986 19 8 -0.000005169 -0.000007419 -0.000014332 20 1 0.000035593 -0.000006966 -0.000021376 21 8 0.000002060 0.000141964 0.000050494 22 8 -0.000068140 -0.000039403 -0.000021213 23 1 0.000035135 -0.000016808 0.000034685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166353 RMS 0.000036381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110247 RMS 0.000021170 Search for a local minimum. Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -9.38D-07 DEPred=-1.02D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 6.0000D-01 4.3438D-02 Trust test= 9.23D-01 RLast= 1.45D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00080 0.00270 0.00359 0.00593 0.00795 Eigenvalues --- 0.00852 0.00912 0.01005 0.01605 0.03049 Eigenvalues --- 0.04392 0.04470 0.05557 0.05608 0.05636 Eigenvalues --- 0.05705 0.05840 0.06030 0.07133 0.07309 Eigenvalues --- 0.07624 0.09119 0.15603 0.15778 0.15927 Eigenvalues --- 0.15989 0.16000 0.16002 0.16008 0.16026 Eigenvalues --- 0.16059 0.16125 0.16243 0.16680 0.17271 Eigenvalues --- 0.17695 0.19966 0.21303 0.23115 0.26445 Eigenvalues --- 0.27813 0.29234 0.30616 0.31351 0.32871 Eigenvalues --- 0.33396 0.33475 0.33958 0.34043 0.34124 Eigenvalues --- 0.34179 0.34285 0.34359 0.34364 0.34467 Eigenvalues --- 0.34698 0.35120 0.36375 0.36910 0.38650 Eigenvalues --- 0.43005 0.52227 0.55353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.03488762D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94808 0.10083 -0.02963 -0.12013 0.10085 Iteration 1 RMS(Cart)= 0.00147037 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 0.00002 -0.00002 0.00002 0.00001 2.05722 R2 2.05689 0.00000 -0.00002 -0.00002 -0.00004 2.05685 R3 2.06139 0.00001 -0.00003 0.00003 0.00000 2.06139 R4 2.87470 0.00004 0.00002 0.00006 0.00008 2.87478 R5 2.91248 0.00004 -0.00002 0.00002 0.00001 2.91249 R6 2.87508 0.00002 0.00002 0.00008 0.00010 2.87518 R7 2.73391 -0.00005 -0.00002 -0.00020 -0.00022 2.73369 R8 2.06931 -0.00001 -0.00002 -0.00004 -0.00006 2.06925 R9 2.80596 -0.00006 -0.00002 -0.00023 -0.00025 2.80572 R10 2.71459 0.00011 0.00001 0.00047 0.00047 2.71506 R11 2.04377 -0.00001 -0.00001 -0.00004 -0.00005 2.04371 R12 2.80023 -0.00001 0.00000 -0.00006 -0.00006 2.80017 R13 2.06369 0.00000 -0.00003 0.00001 -0.00002 2.06367 R14 2.07181 0.00001 -0.00002 0.00001 -0.00001 2.07180 R15 2.05905 0.00001 -0.00002 0.00002 0.00000 2.05905 R16 2.05702 0.00000 -0.00002 0.00000 -0.00002 2.05701 R17 2.05529 0.00000 -0.00002 -0.00002 -0.00004 2.05525 R18 2.05799 0.00001 -0.00002 0.00002 0.00000 2.05799 R19 2.69520 0.00004 -0.00004 0.00024 0.00020 2.69539 R20 1.81808 0.00004 -0.00005 0.00003 -0.00002 1.81806 R21 2.69059 -0.00007 -0.00015 -0.00013 -0.00028 2.69032 R22 1.82624 0.00004 -0.00007 0.00003 -0.00005 1.82619 A1 1.88651 -0.00001 0.00000 0.00002 0.00001 1.88652 A2 1.90356 0.00000 -0.00001 -0.00003 -0.00004 1.90352 A3 1.94490 0.00000 0.00001 -0.00011 -0.00010 1.94480 A4 1.88622 0.00000 0.00000 0.00004 0.00004 1.88626 A5 1.92596 0.00001 0.00002 0.00004 0.00006 1.92602 A6 1.91546 0.00001 -0.00001 0.00004 0.00003 1.91549 A7 1.94480 0.00002 -0.00001 0.00016 0.00015 1.94495 A8 1.95017 0.00000 0.00000 -0.00008 -0.00008 1.95009 A9 1.92769 -0.00003 0.00000 -0.00024 -0.00025 1.92744 A10 1.95887 -0.00001 -0.00002 0.00006 0.00004 1.95892 A11 1.89863 0.00001 0.00007 0.00009 0.00017 1.89880 A12 1.77621 0.00000 -0.00004 -0.00002 -0.00005 1.77616 A13 1.89152 0.00000 0.00001 0.00013 0.00015 1.89167 A14 1.99504 0.00003 0.00003 0.00022 0.00025 1.99529 A15 1.93452 0.00001 0.00004 -0.00008 -0.00005 1.93447 A16 1.91488 0.00000 -0.00001 0.00018 0.00017 1.91505 A17 1.86134 -0.00001 0.00001 -0.00044 -0.00042 1.86092 A18 1.86205 -0.00003 -0.00009 -0.00006 -0.00015 1.86190 A19 2.09282 -0.00001 -0.00005 -0.00002 -0.00006 2.09276 A20 2.09464 0.00002 0.00004 0.00020 0.00025 2.09488 A21 2.07942 -0.00001 -0.00003 0.00002 -0.00001 2.07941 A22 1.94197 -0.00001 0.00001 -0.00003 -0.00002 1.94195 A23 1.93816 0.00001 -0.00002 0.00010 0.00008 1.93824 A24 1.94896 0.00000 0.00002 -0.00008 -0.00005 1.94890 A25 1.85562 0.00000 0.00001 0.00001 0.00002 1.85564 A26 1.89969 0.00000 0.00000 0.00003 0.00002 1.89971 A27 1.87576 -0.00001 -0.00002 -0.00002 -0.00005 1.87571 A28 1.92310 -0.00002 0.00002 -0.00013 -0.00011 1.92299 A29 1.93077 0.00000 0.00003 0.00002 0.00005 1.93082 A30 1.91970 -0.00001 -0.00003 -0.00009 -0.00012 1.91958 A31 1.89038 0.00001 0.00000 0.00018 0.00018 1.89056 A32 1.89204 0.00000 -0.00003 -0.00005 -0.00008 1.89195 A33 1.90716 0.00000 0.00001 0.00007 0.00008 1.90724 A34 1.92521 0.00000 0.00005 -0.00011 -0.00006 1.92514 A35 1.76823 0.00003 0.00005 -0.00003 0.00002 1.76825 A36 1.91806 -0.00002 -0.00002 -0.00003 -0.00005 1.91800 A37 1.78082 -0.00003 -0.00002 0.00002 -0.00001 1.78081 D1 0.88092 0.00001 0.00019 0.00087 0.00106 0.88198 D2 3.08786 0.00000 0.00015 0.00102 0.00118 3.08904 D3 -1.23148 -0.00001 0.00011 0.00081 0.00092 -1.23055 D4 -1.21507 0.00001 0.00017 0.00089 0.00107 -1.21400 D5 0.99188 0.00001 0.00014 0.00104 0.00118 0.99306 D6 2.95572 0.00000 0.00009 0.00083 0.00093 2.95665 D7 2.99132 0.00000 0.00017 0.00079 0.00096 2.99228 D8 -1.08492 0.00000 0.00013 0.00094 0.00107 -1.08385 D9 0.87892 -0.00001 0.00009 0.00073 0.00082 0.87974 D10 -1.12233 0.00000 0.00012 0.00112 0.00124 -1.12109 D11 1.01900 0.00002 0.00014 0.00160 0.00174 1.02074 D12 3.12391 0.00001 0.00007 0.00162 0.00169 3.12560 D13 2.95870 -0.00001 0.00014 0.00105 0.00119 2.95989 D14 -1.18316 0.00001 0.00016 0.00153 0.00169 -1.18147 D15 0.92175 0.00000 0.00009 0.00155 0.00164 0.92339 D16 1.00696 -0.00001 0.00015 0.00098 0.00113 1.00809 D17 -3.13490 0.00001 0.00017 0.00146 0.00164 -3.13326 D18 -1.02999 0.00000 0.00011 0.00148 0.00159 -1.02841 D19 -1.09972 -0.00001 0.00023 0.00143 0.00166 -1.09806 D20 3.09366 -0.00001 0.00019 0.00128 0.00147 3.09513 D21 0.98513 -0.00002 0.00018 0.00123 0.00142 0.98655 D22 1.09953 0.00001 0.00020 0.00163 0.00183 1.10136 D23 -0.99028 0.00000 0.00016 0.00148 0.00164 -0.98864 D24 -3.09880 0.00000 0.00015 0.00143 0.00158 -3.09722 D25 3.12649 0.00002 0.00025 0.00176 0.00201 3.12850 D26 1.03668 0.00002 0.00022 0.00161 0.00182 1.03851 D27 -1.07184 0.00001 0.00021 0.00156 0.00177 -1.07008 D28 0.98390 -0.00001 -0.00015 -0.00124 -0.00139 0.98252 D29 -1.15574 -0.00003 -0.00018 -0.00134 -0.00152 -1.15726 D30 3.05697 -0.00002 -0.00017 -0.00144 -0.00161 3.05536 D31 0.32386 0.00000 0.00082 -0.00182 -0.00100 0.32286 D32 -3.01241 -0.00001 0.00066 -0.00061 0.00006 -3.01235 D33 2.45245 0.00001 0.00085 -0.00136 -0.00051 2.45194 D34 -0.88382 0.00001 0.00070 -0.00014 0.00055 -0.88327 D35 -1.82085 -0.00001 0.00082 -0.00181 -0.00100 -1.82185 D36 1.12606 -0.00001 0.00066 -0.00060 0.00006 1.12613 D37 1.50855 -0.00002 0.00041 -0.00051 -0.00010 1.50845 D38 -0.54690 -0.00001 0.00037 -0.00037 0.00000 -0.54690 D39 -2.59255 0.00001 0.00042 -0.00033 0.00008 -2.59247 D40 0.67648 0.00000 -0.00023 -0.00062 -0.00084 0.67564 D41 -1.38685 0.00000 -0.00024 -0.00067 -0.00091 -1.38775 D42 2.80302 0.00000 -0.00021 -0.00066 -0.00087 2.80216 D43 -2.65830 0.00000 -0.00038 0.00059 0.00020 -2.65809 D44 1.56156 -0.00001 -0.00039 0.00053 0.00014 1.56170 D45 -0.53176 0.00000 -0.00036 0.00054 0.00018 -0.53158 D46 -1.86629 -0.00001 -0.00017 -0.00098 -0.00115 -1.86743 D47 -1.28770 -0.00003 0.00001 -0.00120 -0.00120 -1.28890 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004885 0.001800 NO RMS Displacement 0.001470 0.001200 NO Predicted change in Energy=-2.481660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.905660 -1.568477 -1.741498 2 6 0 0.989297 -1.835861 -0.689528 3 1 0 0.278234 -2.634457 -0.486230 4 1 0 1.992492 -2.219064 -0.497985 5 6 0 0.714782 -0.641013 0.211157 6 6 0 -0.602708 0.061524 -0.170973 7 1 0 -0.494869 0.472450 -1.180201 8 6 0 -1.801426 -0.812493 -0.111257 9 1 0 -1.768842 -1.734614 0.452874 10 6 0 -3.106154 -0.316687 -0.608798 11 1 0 -2.983111 0.284044 -1.512429 12 1 0 -3.588096 0.333913 0.130411 13 1 0 -3.793069 -1.135373 -0.821244 14 6 0 0.757440 -1.023555 1.683145 15 1 0 -0.026350 -1.745144 1.906447 16 1 0 0.605555 -0.148565 2.310982 17 1 0 1.718998 -1.475325 1.922576 18 8 0 1.795785 0.316302 0.123706 19 8 0 1.993556 0.717099 -1.230803 20 1 0 2.813474 0.261476 -1.444648 21 8 0 -0.859948 1.174372 0.700600 22 8 0 -0.206214 2.338312 0.205962 23 1 0 0.718692 2.155358 0.418003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088636 0.000000 3 H 1.762292 1.088438 0.000000 4 H 1.775047 1.090840 1.763907 0.000000 5 C 2.170135 1.521268 2.156558 2.150737 0.000000 6 C 2.720042 2.530504 2.853727 3.470314 1.541221 7 H 2.538094 2.787796 3.275997 3.727818 2.153818 8 C 3.249233 3.028171 2.790187 4.064703 2.542570 9 H 3.463499 2.987083 2.425315 3.909789 2.724478 10 C 4.352544 4.368882 4.103799 5.443115 3.921360 11 H 4.313566 4.577247 4.495232 5.661384 4.183407 12 H 5.226565 5.131545 4.913245 6.168917 4.412682 13 H 4.807546 4.835189 4.351436 5.895048 4.650910 14 C 3.470892 2.518567 2.744236 2.777035 1.521482 15 H 3.769265 2.789060 2.570710 3.175155 2.154620 16 H 4.304510 3.463711 3.756487 3.755110 2.159560 17 H 3.754416 2.735972 3.036731 2.546971 2.152552 18 O 2.797088 2.437945 3.373716 2.617875 1.446605 19 O 2.582283 2.796269 3.837922 3.026231 2.357749 20 H 2.660189 2.880391 3.966413 2.779076 2.821469 21 O 4.074855 3.796534 4.148639 4.592214 2.452540 22 O 4.504649 4.433381 5.044031 5.108769 3.118435 23 H 4.308753 4.150865 4.894279 4.647275 2.804013 6 7 8 9 10 6 C 0.000000 7 H 1.095002 0.000000 8 C 1.484721 2.121511 0.000000 9 H 2.230508 3.026726 1.081487 0.000000 10 C 2.569431 2.787122 1.481784 2.219475 0.000000 11 H 2.741412 2.517384 2.135897 3.067873 1.092047 12 H 3.012901 3.362283 2.136549 2.773531 1.096348 13 H 3.468980 3.686742 2.138919 2.465758 1.089602 14 C 2.542667 3.464832 3.132447 2.898495 4.547529 15 H 2.812812 3.829442 2.844620 2.269199 4.225179 16 H 2.768418 3.712809 3.478735 3.406740 4.725480 17 H 3.483557 4.280451 4.119370 3.793716 5.570672 18 O 2.429921 2.640388 3.777474 4.125672 4.996623 19 O 2.879862 2.500935 4.242043 4.795968 5.240482 20 H 3.651373 3.325594 4.922260 5.346268 6.006240 21 O 1.436748 2.040439 2.343742 3.057721 2.997203 22 O 2.341591 2.342266 3.545828 4.369382 4.015284 23 H 2.545021 2.619001 3.929281 4.617459 4.668487 11 12 13 14 15 11 H 0.000000 12 H 1.751404 0.000000 13 H 1.774405 1.762517 0.000000 14 C 5.090505 4.810134 5.195344 0.000000 15 H 4.954670 4.490303 4.690447 1.088522 0.000000 16 H 5.261573 4.751251 5.489310 1.087592 1.764091 17 H 6.083130 5.886463 6.166604 1.089044 1.766154 18 O 5.051319 5.383914 5.851117 2.303308 3.278399 19 O 5.003406 5.758001 6.089698 3.612334 4.470459 20 H 5.797025 6.592887 6.781315 3.957483 4.829178 21 O 3.193432 2.911062 4.031642 2.900383 3.266883 22 O 3.857985 3.931978 5.097761 3.796426 4.427032 23 H 4.575121 4.684954 5.720195 3.421633 4.240810 16 17 18 19 20 16 H 0.000000 17 H 1.775079 0.000000 18 O 2.533165 2.540031 0.000000 19 O 3.901303 3.850443 1.426341 0.000000 20 H 4.375820 3.943673 1.870409 0.962074 0.000000 21 O 2.547782 3.894237 2.849914 3.475903 4.350804 22 O 3.357772 4.604023 2.846628 3.087331 4.019487 23 H 2.983996 4.055392 2.151480 2.532278 3.382952 21 22 23 21 O 0.000000 22 O 1.423654 0.000000 23 H 1.879973 0.966377 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.937466 -1.552928 -1.733995 2 6 0 1.023951 -1.817030 -0.681427 3 1 0 0.326603 -2.627587 -0.477958 4 1 0 2.033358 -2.182316 -0.487527 5 6 0 0.727048 -0.625641 0.216736 6 6 0 -0.601858 0.053115 -0.168831 7 1 0 -0.499479 0.464156 -1.178580 8 6 0 -1.785221 -0.841618 -0.109640 9 1 0 -1.737499 -1.762074 0.456130 10 6 0 -3.097555 -0.369533 -0.610240 11 1 0 -2.983473 0.231728 -1.514694 12 1 0 -3.592065 0.273793 0.127031 13 1 0 -3.769692 -1.200458 -0.822440 14 6 0 0.773849 -1.004890 1.689450 15 1 0 0.002406 -1.739689 1.912666 16 1 0 0.605616 -0.131628 2.315523 17 1 0 1.742741 -1.439379 1.931285 18 8 0 1.791305 0.350272 0.129467 19 8 0 1.984375 0.752174 -1.225393 20 1 0 2.812496 0.310590 -1.437066 21 8 0 -0.880006 1.162769 0.700390 22 8 0 -0.245861 2.337118 0.204856 23 1 0 0.681734 2.170717 0.418777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5970860 1.0766453 0.8663514 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 617.0491950386 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 = 617.0335840550 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 0.000156 -0.000008 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -537.156378816 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003877 -0.000000326 -0.000010128 2 6 -0.000012585 -0.000015709 0.000003302 3 1 -0.000015383 -0.000008815 -0.000002156 4 1 0.000010875 -0.000006063 0.000004642 5 6 0.000039694 0.000001829 0.000021471 6 6 -0.000018172 -0.000019921 -0.000021203 7 1 0.000001666 0.000008785 -0.000019586 8 6 0.000026320 0.000002578 -0.000024482 9 1 -0.000004994 -0.000006463 0.000011241 10 6 0.000021062 0.000004719 0.000004688 11 1 0.000001479 0.000009301 -0.000007706 12 1 -0.000012742 0.000005866 0.000009737 13 1 -0.000011193 -0.000011700 -0.000004207 14 6 -0.000022105 -0.000001656 -0.000000061 15 1 -0.000002068 -0.000009364 0.000000057 16 1 -0.000000900 0.000014802 0.000010922 17 1 0.000010380 -0.000000916 0.000002400 18 8 0.000000792 0.000005427 -0.000033404 19 8 -0.000042134 0.000037737 0.000032134 20 1 0.000040027 -0.000021732 -0.000007421 21 8 -0.000001044 0.000006231 0.000039228 22 8 -0.000057320 0.000027491 -0.000038108 23 1 0.000052223 -0.000022102 0.000028639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057320 RMS 0.000019804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060297 RMS 0.000012263 Search for a local minimum. Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.31D-07 DEPred=-2.48D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 8.48D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00080 0.00218 0.00358 0.00759 0.00792 Eigenvalues --- 0.00830 0.00926 0.01094 0.01685 0.02931 Eigenvalues --- 0.04318 0.04480 0.05551 0.05583 0.05643 Eigenvalues --- 0.05704 0.05953 0.06247 0.07135 0.07304 Eigenvalues --- 0.07804 0.09204 0.15745 0.15844 0.15866 Eigenvalues --- 0.15989 0.16001 0.16008 0.16009 0.16022 Eigenvalues --- 0.16066 0.16126 0.16450 0.16712 0.17446 Eigenvalues --- 0.17658 0.20128 0.21259 0.23132 0.26612 Eigenvalues --- 0.27800 0.29028 0.29823 0.31068 0.33368 Eigenvalues --- 0.33469 0.33880 0.33959 0.34045 0.34134 Eigenvalues --- 0.34262 0.34314 0.34365 0.34416 0.34495 Eigenvalues --- 0.34718 0.35124 0.36171 0.37197 0.38760 Eigenvalues --- 0.43313 0.52376 0.55649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.22101623D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83679 0.20712 -0.05177 -0.00270 0.01057 Iteration 1 RMS(Cart)= 0.00057591 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 0.00001 0.00000 0.00002 0.00002 2.05725 R2 2.05685 0.00002 0.00001 0.00002 0.00003 2.05687 R3 2.06139 0.00001 0.00000 0.00003 0.00003 2.06142 R4 2.87478 0.00002 -0.00001 0.00011 0.00010 2.87488 R5 2.91249 0.00001 -0.00002 0.00007 0.00005 2.91253 R6 2.87518 0.00001 0.00000 0.00007 0.00007 2.87525 R7 2.73369 0.00001 0.00002 -0.00005 -0.00003 2.73366 R8 2.06925 0.00002 0.00000 0.00003 0.00003 2.06928 R9 2.80572 -0.00002 0.00003 -0.00013 -0.00010 2.80562 R10 2.71506 0.00003 -0.00002 0.00022 0.00019 2.71525 R11 2.04371 0.00001 0.00001 0.00000 0.00001 2.04373 R12 2.80017 0.00000 0.00001 -0.00002 -0.00001 2.80016 R13 2.06367 0.00001 0.00000 0.00002 0.00002 2.06369 R14 2.07180 0.00002 0.00000 0.00003 0.00004 2.07183 R15 2.05905 0.00002 0.00000 0.00004 0.00004 2.05909 R16 2.05701 0.00001 0.00000 0.00001 0.00001 2.05702 R17 2.05525 0.00002 0.00000 0.00003 0.00003 2.05528 R18 2.05799 0.00001 0.00000 0.00002 0.00002 2.05802 R19 2.69539 -0.00002 -0.00002 0.00003 0.00002 2.69541 R20 1.81806 0.00005 0.00000 0.00006 0.00006 1.81811 R21 2.69032 0.00001 0.00003 -0.00008 -0.00005 2.69026 R22 1.82619 0.00006 0.00000 0.00007 0.00007 1.82626 A1 1.88652 0.00000 0.00000 -0.00004 -0.00004 1.88648 A2 1.90352 0.00000 0.00001 0.00000 0.00000 1.90352 A3 1.94480 0.00000 0.00000 -0.00002 -0.00002 1.94478 A4 1.88626 0.00000 0.00001 0.00002 0.00003 1.88629 A5 1.92602 0.00000 -0.00002 0.00002 0.00000 1.92602 A6 1.91549 0.00000 0.00000 0.00003 0.00003 1.91552 A7 1.94495 -0.00001 -0.00004 -0.00001 -0.00005 1.94490 A8 1.95009 0.00000 0.00000 -0.00004 -0.00004 1.95005 A9 1.92744 0.00002 0.00006 0.00007 0.00013 1.92757 A10 1.95892 0.00001 0.00001 -0.00004 -0.00003 1.95889 A11 1.89880 -0.00001 -0.00003 0.00003 0.00000 1.89880 A12 1.77616 0.00000 0.00001 -0.00001 0.00000 1.77616 A13 1.89167 0.00000 -0.00001 0.00010 0.00009 1.89176 A14 1.99529 0.00000 -0.00003 0.00007 0.00004 1.99533 A15 1.93447 0.00000 -0.00002 0.00002 -0.00001 1.93447 A16 1.91505 0.00000 0.00000 0.00004 0.00003 1.91509 A17 1.86092 0.00000 0.00005 -0.00015 -0.00010 1.86082 A18 1.86190 0.00000 0.00003 -0.00009 -0.00007 1.86183 A19 2.09276 0.00001 -0.00003 0.00001 -0.00003 2.09273 A20 2.09488 -0.00001 0.00001 0.00003 0.00004 2.09493 A21 2.07941 0.00000 -0.00003 -0.00003 -0.00005 2.07936 A22 1.94195 0.00000 0.00002 -0.00001 0.00001 1.94196 A23 1.93824 0.00000 -0.00002 0.00006 0.00004 1.93828 A24 1.94890 0.00000 0.00000 -0.00002 -0.00001 1.94889 A25 1.85564 0.00000 0.00002 -0.00001 0.00001 1.85564 A26 1.89971 0.00000 -0.00001 0.00002 0.00001 1.89973 A27 1.87571 0.00000 -0.00002 -0.00004 -0.00006 1.87566 A28 1.92299 0.00000 0.00002 -0.00003 -0.00001 1.92298 A29 1.93082 0.00000 0.00000 0.00004 0.00004 1.93086 A30 1.91958 0.00000 0.00000 -0.00007 -0.00007 1.91952 A31 1.89056 0.00000 -0.00001 0.00008 0.00008 1.89064 A32 1.89195 0.00000 -0.00001 -0.00003 -0.00003 1.89192 A33 1.90724 0.00000 -0.00001 0.00001 0.00000 1.90723 A34 1.92514 0.00004 0.00001 0.00009 0.00010 1.92524 A35 1.76825 0.00000 -0.00001 -0.00001 -0.00002 1.76823 A36 1.91800 -0.00001 0.00001 -0.00009 -0.00007 1.91793 A37 1.78081 -0.00003 0.00003 -0.00016 -0.00013 1.78068 D1 0.88198 0.00000 0.00000 0.00058 0.00058 0.88256 D2 3.08904 -0.00001 -0.00002 0.00050 0.00047 3.08951 D3 -1.23055 0.00000 0.00002 0.00050 0.00052 -1.23003 D4 -1.21400 0.00000 0.00001 0.00064 0.00065 -1.21335 D5 0.99306 0.00000 -0.00001 0.00055 0.00054 0.99360 D6 2.95665 0.00001 0.00003 0.00055 0.00059 2.95724 D7 2.99228 0.00000 0.00001 0.00058 0.00059 2.99287 D8 -1.08385 0.00000 -0.00001 0.00049 0.00048 -1.08337 D9 0.87974 0.00001 0.00004 0.00050 0.00054 0.88028 D10 -1.12109 -0.00001 -0.00031 -0.00027 -0.00058 -1.12167 D11 1.02074 -0.00001 -0.00034 -0.00010 -0.00044 1.02030 D12 3.12560 -0.00001 -0.00035 -0.00016 -0.00051 3.12509 D13 2.95989 0.00000 -0.00028 -0.00018 -0.00046 2.95942 D14 -1.18147 0.00000 -0.00032 -0.00001 -0.00033 -1.18179 D15 0.92339 -0.00001 -0.00032 -0.00007 -0.00039 0.92299 D16 1.00809 0.00000 -0.00028 -0.00017 -0.00045 1.00764 D17 -3.13326 0.00000 -0.00032 0.00001 -0.00031 -3.13357 D18 -1.02841 0.00000 -0.00032 -0.00005 -0.00038 -1.02878 D19 -1.09806 0.00001 0.00003 0.00093 0.00096 -1.09710 D20 3.09513 0.00001 0.00003 0.00082 0.00085 3.09598 D21 0.98655 0.00001 0.00004 0.00083 0.00087 0.98742 D22 1.10136 0.00000 -0.00002 0.00086 0.00084 1.10220 D23 -0.98864 0.00000 -0.00002 0.00075 0.00073 -0.98791 D24 -3.09722 0.00000 -0.00001 0.00076 0.00075 -3.09647 D25 3.12850 -0.00001 -0.00004 0.00087 0.00083 3.12933 D26 1.03851 -0.00001 -0.00005 0.00077 0.00072 1.03923 D27 -1.07008 -0.00001 -0.00003 0.00078 0.00074 -1.06933 D28 0.98252 0.00001 0.00032 0.00073 0.00105 0.98357 D29 -1.15726 0.00002 0.00036 0.00067 0.00103 -1.15624 D30 3.05536 0.00001 0.00035 0.00071 0.00106 3.05642 D31 0.32286 0.00000 0.00091 -0.00100 -0.00009 0.32276 D32 -3.01235 -0.00001 0.00063 -0.00095 -0.00031 -3.01266 D33 2.45194 0.00000 0.00086 -0.00079 0.00008 2.45201 D34 -0.88327 -0.00001 0.00059 -0.00073 -0.00015 -0.88341 D35 -1.82185 0.00000 0.00094 -0.00100 -0.00006 -1.82191 D36 1.12613 0.00000 0.00066 -0.00094 -0.00028 1.12585 D37 1.50845 0.00000 -0.00006 0.00027 0.00022 1.50867 D38 -0.54690 0.00000 -0.00006 0.00023 0.00017 -0.54673 D39 -2.59247 0.00000 -0.00009 0.00030 0.00021 -2.59225 D40 0.67564 0.00000 -0.00011 -0.00019 -0.00030 0.67534 D41 -1.38775 0.00000 -0.00013 -0.00021 -0.00034 -1.38809 D42 2.80216 0.00000 -0.00010 -0.00018 -0.00028 2.80187 D43 -2.65809 0.00000 -0.00038 -0.00013 -0.00051 -2.65861 D44 1.56170 -0.00001 -0.00040 -0.00015 -0.00055 1.56115 D45 -0.53158 0.00000 -0.00037 -0.00013 -0.00050 -0.53208 D46 -1.86743 0.00000 0.00011 -0.00005 0.00006 -1.86737 D47 -1.28890 -0.00002 0.00036 -0.00131 -0.00096 -1.28986 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-7.318075D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.906033 -1.569092 -1.741330 2 6 0 0.989182 -1.836350 -0.689278 3 1 0 0.277604 -2.634543 -0.486124 4 1 0 1.992124 -2.220051 -0.497332 5 6 0 0.714940 -0.641165 0.211129 6 6 0 -0.602521 0.061426 -0.171110 7 1 0 -0.494602 0.472584 -1.180251 8 6 0 -1.801244 -0.812509 -0.111612 9 1 0 -1.768718 -1.734719 0.452393 10 6 0 -3.105998 -0.316521 -0.608894 11 1 0 -2.982990 0.284751 -1.512181 12 1 0 -3.588069 0.333596 0.130685 13 1 0 -3.792849 -1.135164 -0.821819 14 6 0 0.757568 -1.023394 1.683235 15 1 0 -0.025758 -1.745503 1.906508 16 1 0 0.605040 -0.148380 2.310910 17 1 0 1.719399 -1.474506 1.922868 18 8 0 1.796016 0.316024 0.123463 19 8 0 1.993004 0.717657 -1.230923 20 1 0 2.812708 0.261968 -1.445581 21 8 0 -0.859903 1.174240 0.700633 22 8 0 -0.206311 2.338232 0.206013 23 1 0 0.718519 2.155642 0.418870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088648 0.000000 3 H 1.762285 1.088451 0.000000 4 H 1.775069 1.090854 1.763947 0.000000 5 C 2.170176 1.521319 2.156613 2.150814 0.000000 6 C 2.720278 2.530527 2.853436 3.470409 1.541247 7 H 2.538706 2.788161 3.276026 3.728333 2.153919 8 C 3.249269 3.027941 2.789566 4.064431 2.542578 9 H 3.463257 2.986596 2.424445 3.909151 2.724449 10 C 4.352900 4.368849 4.103299 5.443043 3.921402 11 H 4.314365 4.577597 4.495169 5.661777 4.183516 12 H 5.227008 5.131494 4.912609 6.168798 4.412767 13 H 4.807629 4.834982 4.350796 5.894760 4.650933 14 C 3.470947 2.518603 2.744501 2.776867 1.521516 15 H 3.769095 2.788631 2.570430 3.174192 2.154647 16 H 4.304610 3.463803 3.756544 3.755269 2.159628 17 H 3.754578 2.736321 3.037713 2.547074 2.152544 18 O 2.796996 2.438082 3.373873 2.618306 1.446590 19 O 2.582874 2.797140 3.838563 3.027917 2.357830 20 H 2.660010 2.881003 3.966999 2.780818 2.821519 21 O 4.075240 3.796659 4.148390 4.592428 2.452639 22 O 4.505178 4.433721 5.043978 5.109379 3.118579 23 H 4.309903 4.151777 4.894823 4.648461 2.804513 6 7 8 9 10 6 C 0.000000 7 H 1.095017 0.000000 8 C 1.484668 2.121502 0.000000 9 H 2.230450 3.026728 1.081494 0.000000 10 C 2.569416 2.787207 1.481782 2.219444 0.000000 11 H 2.741347 2.517446 2.135907 3.067942 1.092056 12 H 3.013080 3.362649 2.136587 2.773348 1.096367 13 H 3.468926 3.686701 2.138923 2.465805 1.089623 14 C 2.542690 3.464886 3.132645 2.898806 4.547600 15 H 2.813209 3.829857 2.845283 2.269906 4.225768 16 H 2.768148 3.712548 3.478488 3.406652 4.724969 17 H 3.483553 4.280456 4.119742 3.794333 5.570924 18 O 2.429932 2.640286 3.777450 4.125660 4.996619 19 O 2.879339 2.500162 4.241531 4.795649 5.239873 20 H 3.650792 3.324614 4.921639 5.345889 6.005479 21 O 1.436850 2.040464 2.343723 3.057713 2.997027 22 O 2.341591 2.342111 3.545683 4.369296 4.014968 23 H 2.545381 2.619453 3.929445 4.617615 4.668492 11 12 13 14 15 11 H 0.000000 12 H 1.751432 0.000000 13 H 1.774438 1.762513 0.000000 14 C 5.090551 4.810030 5.195584 0.000000 15 H 4.955259 4.490686 4.691190 1.088528 0.000000 16 H 5.260949 4.750562 5.489004 1.087607 1.764157 17 H 6.083338 5.886456 6.167118 1.089056 1.766148 18 O 5.051258 5.384118 5.851062 2.303324 3.278415 19 O 5.002703 5.757591 6.089040 3.612462 4.470574 20 H 5.796126 6.592396 6.780446 3.957935 4.829423 21 O 3.192998 2.911084 4.031548 2.900227 3.267237 22 O 3.857320 3.931988 5.097468 3.796284 4.427322 23 H 4.574971 4.685040 5.720241 3.421463 4.240984 16 17 18 19 20 16 H 0.000000 17 H 1.775100 0.000000 18 O 2.533578 2.539631 0.000000 19 O 3.901416 3.850563 1.426351 0.000000 20 H 4.376460 3.944251 1.870424 0.962104 0.000000 21 O 2.547229 3.893907 2.850187 3.475407 4.350465 22 O 3.357398 4.603576 2.847007 3.086751 4.019093 23 H 2.983489 4.054841 2.152315 2.532574 3.383461 21 22 23 21 O 0.000000 22 O 1.423625 0.000000 23 H 1.879881 0.966414 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.937830 -1.553345 -1.733941 2 6 0 1.023924 -1.817382 -0.681312 3 1 0 0.326133 -2.627611 -0.477983 4 1 0 2.033130 -2.183102 -0.487106 5 6 0 0.727262 -0.625725 0.216660 6 6 0 -0.601697 0.053002 -0.168879 7 1 0 -0.499350 0.464341 -1.178526 8 6 0 -1.784991 -0.841745 -0.109866 9 1 0 -1.737211 -1.762318 0.455725 10 6 0 -3.097430 -0.369553 -0.610083 11 1 0 -2.983508 0.232309 -1.514168 12 1 0 -3.592055 0.273209 0.127633 13 1 0 -3.769454 -1.200475 -0.822757 14 6 0 0.774169 -1.004739 1.689467 15 1 0 0.003273 -1.740124 1.912673 16 1 0 0.605272 -0.131513 2.315437 17 1 0 1.743374 -1.438503 1.931406 18 8 0 1.791513 0.350152 0.129151 19 8 0 1.983651 0.752965 -1.225581 20 1 0 2.811580 0.311387 -1.438154 21 8 0 -0.880009 1.162550 0.700594 22 8 0 -0.246135 2.337027 0.205096 23 1 0 0.681405 2.171049 0.419754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5969025 1.0767375 0.8663905 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 617.0450111028 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 = 617.0294000552 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000046 -0.000047 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -537.156378876 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003655 0.000001992 -0.000007475 2 6 0.000003387 0.000006650 0.000007575 3 1 -0.000005626 -0.000001582 -0.000004148 4 1 0.000002545 0.000000795 0.000003205 5 6 0.000013661 0.000003903 0.000012769 6 6 -0.000017482 0.000021560 -0.000000357 7 1 0.000006200 -0.000003405 -0.000005632 8 6 0.000009336 -0.000019953 -0.000010572 9 1 -0.000006470 -0.000004577 0.000010372 10 6 0.000007240 0.000007556 0.000001070 11 1 0.000000178 0.000004855 -0.000001542 12 1 -0.000003882 -0.000000238 0.000002993 13 1 -0.000002820 -0.000003794 -0.000004453 14 6 -0.000009309 0.000001186 -0.000011172 15 1 -0.000003877 -0.000003284 -0.000001304 16 1 -0.000000137 0.000003458 0.000002795 17 1 0.000003767 0.000000053 0.000002751 18 8 -0.000003087 0.000008605 -0.000023640 19 8 -0.000017274 -0.000005801 0.000029727 20 1 0.000015691 -0.000008165 -0.000002644 21 8 -0.000005873 -0.000032189 0.000007120 22 8 -0.000000584 0.000023391 -0.000009764 23 1 0.000018069 -0.000001013 0.000002326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032189 RMS 0.000010072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029444 RMS 0.000006428 Search for a local minimum. Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -5.99D-08 DEPred=-7.32D-08 R= 8.19D-01 Trust test= 8.19D-01 RLast= 4.04D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00081 0.00196 0.00356 0.00755 0.00789 Eigenvalues --- 0.00814 0.00939 0.01197 0.01794 0.02985 Eigenvalues --- 0.04318 0.04499 0.05530 0.05584 0.05647 Eigenvalues --- 0.05705 0.05967 0.06279 0.07131 0.07300 Eigenvalues --- 0.07944 0.09250 0.15699 0.15848 0.15975 Eigenvalues --- 0.15988 0.16000 0.16007 0.16012 0.16039 Eigenvalues --- 0.16069 0.16143 0.16633 0.17123 0.17449 Eigenvalues --- 0.17716 0.20220 0.21719 0.23085 0.26792 Eigenvalues --- 0.28008 0.29307 0.30930 0.31049 0.33321 Eigenvalues --- 0.33472 0.33955 0.34025 0.34113 0.34148 Eigenvalues --- 0.34272 0.34288 0.34387 0.34479 0.34534 Eigenvalues --- 0.34821 0.35253 0.35977 0.36925 0.40917 Eigenvalues --- 0.43253 0.52017 0.53506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.61254469D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94655 0.07114 -0.04609 0.00183 0.02658 Iteration 1 RMS(Cart)= 0.00024357 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 0.00001 0.00001 0.00001 0.00002 2.05727 R2 2.05687 0.00000 0.00001 0.00001 0.00002 2.05689 R3 2.06142 0.00000 0.00001 0.00000 0.00001 2.06143 R4 2.87488 -0.00001 0.00000 0.00000 0.00000 2.87488 R5 2.91253 -0.00001 0.00002 -0.00003 -0.00001 2.91253 R6 2.87525 -0.00001 -0.00001 0.00000 -0.00001 2.87524 R7 2.73366 -0.00001 0.00001 -0.00003 -0.00002 2.73364 R8 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 R9 2.80562 0.00001 0.00002 -0.00001 0.00001 2.80562 R10 2.71525 -0.00001 -0.00003 0.00005 0.00002 2.71527 R11 2.04373 0.00001 0.00001 0.00002 0.00003 2.04376 R12 2.80016 0.00000 0.00000 0.00000 0.00000 2.80017 R13 2.06369 0.00000 0.00000 0.00000 0.00001 2.06369 R14 2.07183 0.00000 0.00001 0.00001 0.00002 2.07185 R15 2.05909 0.00001 0.00001 0.00001 0.00002 2.05911 R16 2.05702 0.00000 0.00000 0.00001 0.00001 2.05703 R17 2.05528 0.00000 0.00001 0.00001 0.00002 2.05530 R18 2.05802 0.00000 0.00001 0.00001 0.00001 2.05803 R19 2.69541 -0.00003 -0.00001 -0.00006 -0.00007 2.69535 R20 1.81811 0.00002 0.00002 0.00002 0.00004 1.81815 R21 2.69026 0.00003 0.00004 0.00003 0.00006 2.69032 R22 1.82626 0.00002 0.00002 0.00002 0.00004 1.82630 A1 1.88648 0.00000 -0.00001 -0.00004 -0.00005 1.88643 A2 1.90352 0.00000 0.00001 0.00002 0.00002 1.90354 A3 1.94478 0.00000 0.00000 -0.00002 -0.00002 1.94476 A4 1.88629 0.00000 0.00000 0.00003 0.00004 1.88632 A5 1.92602 0.00000 -0.00001 0.00001 0.00000 1.92603 A6 1.91552 0.00000 0.00001 0.00000 0.00001 1.91552 A7 1.94490 0.00000 0.00000 -0.00005 -0.00005 1.94485 A8 1.95005 0.00001 0.00001 0.00001 0.00002 1.95007 A9 1.92757 0.00000 -0.00001 0.00003 0.00002 1.92759 A10 1.95889 -0.00001 0.00001 -0.00006 -0.00004 1.95884 A11 1.89880 0.00000 -0.00001 0.00003 0.00002 1.89882 A12 1.77616 0.00000 0.00000 0.00004 0.00004 1.77620 A13 1.89176 0.00000 -0.00001 0.00001 0.00001 1.89176 A14 1.99533 0.00000 -0.00001 -0.00003 -0.00003 1.99529 A15 1.93447 -0.00001 0.00000 -0.00008 -0.00008 1.93438 A16 1.91509 0.00000 -0.00001 0.00006 0.00005 1.91513 A17 1.86082 0.00000 0.00002 0.00002 0.00004 1.86086 A18 1.86183 0.00001 0.00001 0.00002 0.00003 1.86187 A19 2.09273 0.00001 -0.00001 0.00002 0.00001 2.09274 A20 2.09493 -0.00001 -0.00002 -0.00002 -0.00004 2.09488 A21 2.07936 0.00000 -0.00002 -0.00004 -0.00006 2.07930 A22 1.94196 0.00000 0.00000 0.00002 0.00002 1.94198 A23 1.93828 0.00000 -0.00001 0.00000 0.00000 1.93827 A24 1.94889 0.00000 0.00000 0.00000 0.00000 1.94889 A25 1.85564 0.00000 0.00001 0.00000 0.00001 1.85565 A26 1.89973 0.00000 0.00000 0.00001 0.00001 1.89973 A27 1.87566 0.00000 -0.00001 -0.00003 -0.00003 1.87562 A28 1.92298 0.00000 0.00000 -0.00001 0.00000 1.92297 A29 1.93086 0.00000 0.00000 0.00001 0.00001 1.93087 A30 1.91952 0.00000 0.00001 -0.00002 -0.00001 1.91950 A31 1.89064 0.00000 -0.00001 0.00004 0.00003 1.89067 A32 1.89192 0.00000 0.00000 -0.00001 0.00000 1.89192 A33 1.90723 0.00000 -0.00001 -0.00001 -0.00002 1.90722 A34 1.92524 -0.00001 -0.00001 0.00001 0.00000 1.92524 A35 1.76823 0.00000 0.00002 -0.00001 0.00001 1.76824 A36 1.91793 0.00000 -0.00003 0.00002 -0.00001 1.91792 A37 1.78068 0.00001 -0.00004 0.00006 0.00003 1.78071 D1 0.88256 0.00000 -0.00007 0.00034 0.00027 0.88283 D2 3.08951 0.00000 -0.00005 0.00024 0.00019 3.08970 D3 -1.23003 0.00000 -0.00005 0.00031 0.00027 -1.22976 D4 -1.21335 0.00000 -0.00005 0.00039 0.00034 -1.21301 D5 0.99360 0.00000 -0.00003 0.00029 0.00026 0.99386 D6 2.95724 0.00000 -0.00003 0.00037 0.00034 2.95757 D7 2.99287 0.00000 -0.00006 0.00035 0.00029 2.99316 D8 -1.08337 0.00000 -0.00003 0.00024 0.00021 -1.08315 D9 0.88028 0.00000 -0.00003 0.00032 0.00028 0.88056 D10 -1.12167 0.00000 0.00002 0.00001 0.00002 -1.12164 D11 1.02030 0.00000 0.00000 0.00007 0.00007 1.02037 D12 3.12509 0.00000 0.00000 0.00002 0.00002 3.12511 D13 2.95942 0.00000 -0.00001 0.00007 0.00007 2.95949 D14 -1.18179 0.00000 -0.00003 0.00014 0.00011 -1.18168 D15 0.92299 0.00000 -0.00002 0.00009 0.00007 0.92306 D16 1.00764 0.00000 0.00000 0.00004 0.00003 1.00768 D17 -3.13357 0.00000 -0.00002 0.00010 0.00008 -3.13349 D18 -1.02878 0.00000 -0.00002 0.00005 0.00003 -1.02875 D19 -1.09710 0.00000 -0.00010 0.00047 0.00038 -1.09672 D20 3.09598 0.00000 -0.00009 0.00043 0.00034 3.09631 D21 0.98742 0.00000 -0.00009 0.00045 0.00036 0.98778 D22 1.10220 0.00000 -0.00008 0.00037 0.00029 1.10250 D23 -0.98791 0.00000 -0.00007 0.00033 0.00025 -0.98765 D24 -3.09647 0.00000 -0.00007 0.00035 0.00028 -3.09619 D25 3.12933 0.00000 -0.00009 0.00041 0.00032 3.12965 D26 1.03923 0.00000 -0.00008 0.00036 0.00028 1.03950 D27 -1.06933 0.00000 -0.00008 0.00038 0.00030 -1.06903 D28 0.98357 -0.00001 -0.00014 -0.00011 -0.00025 0.98332 D29 -1.15624 -0.00001 -0.00013 -0.00009 -0.00022 -1.15645 D30 3.05642 0.00000 -0.00014 -0.00006 -0.00019 3.05622 D31 0.32276 0.00000 0.00040 -0.00006 0.00034 0.32311 D32 -3.01266 -0.00001 0.00012 -0.00035 -0.00022 -3.01289 D33 2.45201 0.00000 0.00038 -0.00001 0.00037 2.45238 D34 -0.88341 -0.00001 0.00010 -0.00030 -0.00020 -0.88362 D35 -1.82191 0.00001 0.00040 0.00005 0.00045 -1.82146 D36 1.12585 0.00000 0.00012 -0.00024 -0.00012 1.12573 D37 1.50867 0.00000 -0.00016 0.00006 -0.00010 1.50857 D38 -0.54673 0.00000 -0.00016 0.00008 -0.00008 -0.54681 D39 -2.59225 -0.00001 -0.00017 0.00000 -0.00017 -2.59243 D40 0.67534 0.00000 0.00007 -0.00029 -0.00022 0.67512 D41 -1.38809 0.00000 0.00006 -0.00031 -0.00025 -1.38834 D42 2.80187 0.00000 0.00007 -0.00027 -0.00020 2.80167 D43 -2.65861 0.00000 -0.00020 -0.00058 -0.00078 -2.65939 D44 1.56115 -0.00001 -0.00021 -0.00059 -0.00080 1.56035 D45 -0.53208 0.00000 -0.00020 -0.00055 -0.00076 -0.53283 D46 -1.86737 0.00000 -0.00016 0.00020 0.00005 -1.86733 D47 -1.28986 0.00000 0.00006 0.00003 0.00009 -1.28977 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.655446D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5213 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5412 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4466 -DE/DX = 0.0 ! ! R8 R(6,7) 1.095 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4847 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4369 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0815 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4818 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0876 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4264 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9621 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9664 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0874 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0636 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4278 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.0762 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3531 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.751 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.4347 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.7297 -DE/DX = 0.0 ! ! A9 A(2,5,18) 110.4416 -DE/DX = 0.0 ! ! A10 A(6,5,14) 112.2359 -DE/DX = 0.0 ! ! A11 A(6,5,18) 108.7931 -DE/DX = 0.0 ! ! A12 A(14,5,18) 101.7664 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3897 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.3238 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.8368 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.7264 -DE/DX = 0.0 ! ! A17 A(7,6,21) 106.6171 -DE/DX = 0.0 ! ! A18 A(8,6,21) 106.6753 -DE/DX = 0.0 ! ! A19 A(6,8,9) 119.9048 -DE/DX = 0.0 ! ! A20 A(6,8,10) 120.0305 -DE/DX = 0.0 ! ! A21 A(9,8,10) 119.1386 -DE/DX = 0.0 ! ! A22 A(8,10,11) 111.2662 -DE/DX = 0.0 ! ! A23 A(8,10,12) 111.0551 -DE/DX = 0.0 ! ! A24 A(8,10,13) 111.663 -DE/DX = 0.0 ! ! A25 A(11,10,12) 106.3205 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.8463 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.4671 -DE/DX = 0.0 ! ! A28 A(5,14,15) 110.1784 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.6301 -DE/DX = 0.0 ! ! A30 A(5,14,17) 109.9802 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.3256 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.3989 -DE/DX = 0.0 ! ! A33 A(16,14,17) 109.2765 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.3084 -DE/DX = 0.0 ! ! A35 A(18,19,20) 101.3122 -DE/DX = 0.0 ! ! A36 A(6,21,22) 109.8894 -DE/DX = 0.0 ! ! A37 A(21,22,23) 102.0254 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.5671 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) 177.0159 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -70.4755 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.52 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 56.9288 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 169.4373 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 171.4788 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -62.0723 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 50.4362 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -64.2669 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 58.4589 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 179.0544 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) 169.5624 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -67.7119 -DE/DX = 0.0 ! ! D15 D(14,5,6,21) 52.8837 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) 57.7338 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) -179.5405 -DE/DX = 0.0 ! ! D18 D(18,5,6,21) -58.9449 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -62.8591 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 177.3865 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 56.5749 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 63.1515 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -56.6028 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -177.4144 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) 179.2976 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 59.5432 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -61.2683 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 56.3543 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -66.2474 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) 175.1198 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 18.493 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -172.6129 -DE/DX = 0.0 ! ! D33 D(7,6,8,9) 140.4901 -DE/DX = 0.0 ! ! D34 D(7,6,8,10) -50.6159 -DE/DX = 0.0 ! ! D35 D(21,6,8,9) -104.3879 -DE/DX = 0.0 ! ! D36 D(21,6,8,10) 64.5062 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) 86.4402 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -31.3253 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) -148.5253 -DE/DX = 0.0 ! ! D40 D(6,8,10,11) 38.6941 -DE/DX = 0.0 ! ! D41 D(6,8,10,12) -79.5317 -DE/DX = 0.0 ! ! D42 D(6,8,10,13) 160.5355 -DE/DX = 0.0 ! ! D43 D(9,8,10,11) -152.327 -DE/DX = 0.0 ! ! D44 D(9,8,10,12) 89.4472 -DE/DX = 0.0 ! ! D45 D(9,8,10,13) -30.4857 -DE/DX = 0.0 ! ! D46 D(5,18,19,20) -106.9926 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) -73.9033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.906033 -1.569092 -1.741330 2 6 0 0.989182 -1.836350 -0.689278 3 1 0 0.277604 -2.634543 -0.486124 4 1 0 1.992124 -2.220051 -0.497332 5 6 0 0.714940 -0.641165 0.211129 6 6 0 -0.602521 0.061426 -0.171110 7 1 0 -0.494602 0.472584 -1.180251 8 6 0 -1.801244 -0.812509 -0.111612 9 1 0 -1.768718 -1.734719 0.452393 10 6 0 -3.105998 -0.316521 -0.608894 11 1 0 -2.982990 0.284751 -1.512181 12 1 0 -3.588069 0.333596 0.130685 13 1 0 -3.792849 -1.135164 -0.821819 14 6 0 0.757568 -1.023394 1.683235 15 1 0 -0.025758 -1.745503 1.906508 16 1 0 0.605040 -0.148380 2.310910 17 1 0 1.719399 -1.474506 1.922868 18 8 0 1.796016 0.316024 0.123463 19 8 0 1.993004 0.717657 -1.230923 20 1 0 2.812708 0.261968 -1.445581 21 8 0 -0.859903 1.174240 0.700633 22 8 0 -0.206311 2.338232 0.206013 23 1 0 0.718519 2.155642 0.418870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088648 0.000000 3 H 1.762285 1.088451 0.000000 4 H 1.775069 1.090854 1.763947 0.000000 5 C 2.170176 1.521319 2.156613 2.150814 0.000000 6 C 2.720278 2.530527 2.853436 3.470409 1.541247 7 H 2.538706 2.788161 3.276026 3.728333 2.153919 8 C 3.249269 3.027941 2.789566 4.064431 2.542578 9 H 3.463257 2.986596 2.424445 3.909151 2.724449 10 C 4.352900 4.368849 4.103299 5.443043 3.921402 11 H 4.314365 4.577597 4.495169 5.661777 4.183516 12 H 5.227008 5.131494 4.912609 6.168798 4.412767 13 H 4.807629 4.834982 4.350796 5.894760 4.650933 14 C 3.470947 2.518603 2.744501 2.776867 1.521516 15 H 3.769095 2.788631 2.570430 3.174192 2.154647 16 H 4.304610 3.463803 3.756544 3.755269 2.159628 17 H 3.754578 2.736321 3.037713 2.547074 2.152544 18 O 2.796996 2.438082 3.373873 2.618306 1.446590 19 O 2.582874 2.797140 3.838563 3.027917 2.357830 20 H 2.660010 2.881003 3.966999 2.780818 2.821519 21 O 4.075240 3.796659 4.148390 4.592428 2.452639 22 O 4.505178 4.433721 5.043978 5.109379 3.118579 23 H 4.309903 4.151777 4.894823 4.648461 2.804513 6 7 8 9 10 6 C 0.000000 7 H 1.095017 0.000000 8 C 1.484668 2.121502 0.000000 9 H 2.230450 3.026728 1.081494 0.000000 10 C 2.569416 2.787207 1.481782 2.219444 0.000000 11 H 2.741347 2.517446 2.135907 3.067942 1.092056 12 H 3.013080 3.362649 2.136587 2.773348 1.096367 13 H 3.468926 3.686701 2.138923 2.465805 1.089623 14 C 2.542690 3.464886 3.132645 2.898806 4.547600 15 H 2.813209 3.829857 2.845283 2.269906 4.225768 16 H 2.768148 3.712548 3.478488 3.406652 4.724969 17 H 3.483553 4.280456 4.119742 3.794333 5.570924 18 O 2.429932 2.640286 3.777450 4.125660 4.996619 19 O 2.879339 2.500162 4.241531 4.795649 5.239873 20 H 3.650792 3.324614 4.921639 5.345889 6.005479 21 O 1.436850 2.040464 2.343723 3.057713 2.997027 22 O 2.341591 2.342111 3.545683 4.369296 4.014968 23 H 2.545381 2.619453 3.929445 4.617615 4.668492 11 12 13 14 15 11 H 0.000000 12 H 1.751432 0.000000 13 H 1.774438 1.762513 0.000000 14 C 5.090551 4.810030 5.195584 0.000000 15 H 4.955259 4.490686 4.691190 1.088528 0.000000 16 H 5.260949 4.750562 5.489004 1.087607 1.764157 17 H 6.083338 5.886456 6.167118 1.089056 1.766148 18 O 5.051258 5.384118 5.851062 2.303324 3.278415 19 O 5.002703 5.757591 6.089040 3.612462 4.470574 20 H 5.796126 6.592396 6.780446 3.957935 4.829423 21 O 3.192998 2.911084 4.031548 2.900227 3.267237 22 O 3.857320 3.931988 5.097468 3.796284 4.427322 23 H 4.574971 4.685040 5.720241 3.421463 4.240984 16 17 18 19 20 16 H 0.000000 17 H 1.775100 0.000000 18 O 2.533578 2.539631 0.000000 19 O 3.901416 3.850563 1.426351 0.000000 20 H 4.376460 3.944251 1.870424 0.962104 0.000000 21 O 2.547229 3.893907 2.850187 3.475407 4.350465 22 O 3.357398 4.603576 2.847007 3.086751 4.019093 23 H 2.983489 4.054841 2.152315 2.532574 3.383461 21 22 23 21 O 0.000000 22 O 1.423625 0.000000 23 H 1.879881 0.966414 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.937830 -1.553345 -1.733941 2 6 0 1.023924 -1.817382 -0.681312 3 1 0 0.326133 -2.627611 -0.477983 4 1 0 2.033130 -2.183102 -0.487106 5 6 0 0.727262 -0.625725 0.216660 6 6 0 -0.601697 0.053002 -0.168879 7 1 0 -0.499350 0.464341 -1.178526 8 6 0 -1.784991 -0.841745 -0.109866 9 1 0 -1.737211 -1.762318 0.455725 10 6 0 -3.097430 -0.369553 -0.610083 11 1 0 -2.983508 0.232309 -1.514168 12 1 0 -3.592055 0.273209 0.127633 13 1 0 -3.769454 -1.200475 -0.822757 14 6 0 0.774169 -1.004739 1.689467 15 1 0 0.003273 -1.740124 1.912673 16 1 0 0.605272 -0.131513 2.315437 17 1 0 1.743374 -1.438503 1.931406 18 8 0 1.791513 0.350152 0.129151 19 8 0 1.983651 0.752965 -1.225581 20 1 0 2.811580 0.311387 -1.438154 21 8 0 -0.880009 1.162550 0.700594 22 8 0 -0.246135 2.337027 0.205096 23 1 0 0.681405 2.171049 0.419754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5969025 1.0767375 0.8663905 ********************************************************************** 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 -- -19.32552 -19.32114 -19.30248 -19.29070 -10.35983 Alpha occ. eigenvalues -- -10.34085 -10.30648 -10.28807 -10.28351 -10.28145 Alpha occ. eigenvalues -- -1.24848 -1.22082 -1.03673 -1.00419 -0.89814 Alpha occ. eigenvalues -- -0.86967 -0.80525 -0.78577 -0.70432 -0.66840 Alpha occ. eigenvalues -- -0.63392 -0.62455 -0.58346 -0.57305 -0.55175 Alpha occ. eigenvalues -- -0.54418 -0.53021 -0.49939 -0.49820 -0.49184 Alpha occ. eigenvalues -- -0.48701 -0.47509 -0.47074 -0.45292 -0.44402 Alpha occ. eigenvalues -- -0.42790 -0.40709 -0.38651 -0.36518 -0.34411 Alpha occ. eigenvalues -- -0.28852 Alpha virt. eigenvalues -- 0.02470 0.03169 0.03468 0.04117 0.05082 Alpha virt. eigenvalues -- 0.05222 0.05638 0.05986 0.06169 0.07422 Alpha virt. eigenvalues -- 0.07701 0.07839 0.08305 0.09505 0.09974 Alpha virt. eigenvalues -- 0.10748 0.11335 0.11484 0.11775 0.12111 Alpha virt. eigenvalues -- 0.12494 0.12653 0.13475 0.13754 0.14175 Alpha virt. eigenvalues -- 0.14368 0.14622 0.15155 0.15485 0.15947 Alpha virt. eigenvalues -- 0.16520 0.17040 0.17724 0.17955 0.18503 Alpha virt. eigenvalues -- 0.19077 0.19764 0.20267 0.20607 0.21079 Alpha virt. eigenvalues -- 0.21854 0.22020 0.22079 0.22792 0.23040 Alpha virt. eigenvalues -- 0.23892 0.24056 0.24577 0.25025 0.25996 Alpha virt. eigenvalues -- 0.26124 0.26347 0.26780 0.26922 0.27805 Alpha virt. eigenvalues -- 0.28069 0.28479 0.29040 0.29652 0.30038 Alpha virt. eigenvalues -- 0.30099 0.30796 0.31507 0.31766 0.32353 Alpha virt. eigenvalues -- 0.32858 0.33019 0.33350 0.34128 0.34725 Alpha virt. eigenvalues -- 0.34797 0.35314 0.35599 0.36527 0.37013 Alpha virt. eigenvalues -- 0.37247 0.37416 0.38084 0.38607 0.39143 Alpha virt. eigenvalues -- 0.39342 0.39932 0.40789 0.40826 0.41229 Alpha virt. eigenvalues -- 0.41585 0.41763 0.41879 0.42177 0.43054 Alpha virt. eigenvalues -- 0.43838 0.44215 0.44878 0.44930 0.45073 Alpha virt. eigenvalues -- 0.45355 0.45895 0.46414 0.46685 0.47412 Alpha virt. eigenvalues -- 0.47668 0.48434 0.48569 0.48839 0.49260 Alpha virt. eigenvalues -- 0.49466 0.49935 0.50855 0.51018 0.51776 Alpha virt. eigenvalues -- 0.52153 0.52321 0.52921 0.53004 0.53808 Alpha virt. eigenvalues -- 0.54192 0.54365 0.55297 0.55522 0.56411 Alpha virt. eigenvalues -- 0.56909 0.57075 0.57602 0.58293 0.58476 Alpha virt. eigenvalues -- 0.58952 0.59797 0.60586 0.61486 0.61972 Alpha virt. eigenvalues -- 0.62237 0.62460 0.63305 0.64173 0.64698 Alpha virt. eigenvalues -- 0.65352 0.65853 0.66963 0.67266 0.67574 Alpha virt. eigenvalues -- 0.68636 0.69230 0.69673 0.70881 0.71385 Alpha virt. eigenvalues -- 0.71882 0.73173 0.73710 0.74698 0.75069 Alpha virt. eigenvalues -- 0.75455 0.75535 0.76634 0.77035 0.77520 Alpha virt. eigenvalues -- 0.77704 0.78583 0.79216 0.80262 0.80353 Alpha virt. eigenvalues -- 0.81153 0.81886 0.82738 0.83288 0.83353 Alpha virt. eigenvalues -- 0.83875 0.84816 0.85421 0.86202 0.86262 Alpha virt. eigenvalues -- 0.86905 0.87317 0.87712 0.88627 0.89159 Alpha virt. eigenvalues -- 0.89396 0.89787 0.90270 0.91490 0.91577 Alpha virt. eigenvalues -- 0.91835 0.92313 0.92905 0.93666 0.94138 Alpha virt. eigenvalues -- 0.94276 0.95088 0.95824 0.96244 0.96933 Alpha virt. eigenvalues -- 0.97452 0.97969 0.98691 0.99246 1.00064 Alpha virt. eigenvalues -- 1.00806 1.01144 1.01711 1.02970 1.03382 Alpha virt. eigenvalues -- 1.03783 1.04105 1.04481 1.04912 1.05482 Alpha virt. eigenvalues -- 1.06125 1.07072 1.07718 1.08235 1.08688 Alpha virt. eigenvalues -- 1.09070 1.09732 1.10992 1.11263 1.12054 Alpha virt. eigenvalues -- 1.12286 1.13090 1.13809 1.14301 1.14797 Alpha virt. eigenvalues -- 1.15254 1.15766 1.16246 1.16886 1.17328 Alpha virt. eigenvalues -- 1.17922 1.19297 1.19706 1.20610 1.21267 Alpha virt. eigenvalues -- 1.21858 1.22310 1.23396 1.23733 1.24483 Alpha virt. eigenvalues -- 1.24943 1.25553 1.26263 1.26468 1.27366 Alpha virt. eigenvalues -- 1.28282 1.28803 1.29027 1.30504 1.30985 Alpha virt. eigenvalues -- 1.31949 1.33075 1.33357 1.34508 1.34817 Alpha virt. eigenvalues -- 1.35978 1.36704 1.37166 1.37936 1.38306 Alpha virt. eigenvalues -- 1.38971 1.39276 1.39910 1.40931 1.41445 Alpha virt. eigenvalues -- 1.42036 1.42747 1.43978 1.44354 1.45482 Alpha virt. eigenvalues -- 1.45924 1.46531 1.47066 1.47591 1.48263 Alpha virt. eigenvalues -- 1.49404 1.50287 1.50902 1.51382 1.51985 Alpha virt. eigenvalues -- 1.52304 1.52695 1.53419 1.54163 1.55466 Alpha virt. eigenvalues -- 1.55909 1.56679 1.57457 1.57701 1.58674 Alpha virt. eigenvalues -- 1.59248 1.59327 1.60034 1.60589 1.61079 Alpha virt. eigenvalues -- 1.61752 1.62484 1.63529 1.63753 1.64250 Alpha virt. eigenvalues -- 1.65057 1.65683 1.67535 1.67804 1.68333 Alpha virt. eigenvalues -- 1.68703 1.69057 1.69674 1.70506 1.71814 Alpha virt. eigenvalues -- 1.72250 1.73072 1.74154 1.74886 1.75078 Alpha virt. eigenvalues -- 1.75552 1.76830 1.77364 1.78209 1.78567 Alpha virt. eigenvalues -- 1.79029 1.79846 1.80305 1.81746 1.82030 Alpha virt. eigenvalues -- 1.82930 1.84169 1.84815 1.85292 1.85690 Alpha virt. eigenvalues -- 1.86386 1.87156 1.88354 1.89012 1.89865 Alpha virt. eigenvalues -- 1.90293 1.91810 1.91839 1.92603 1.92968 Alpha virt. eigenvalues -- 1.94267 1.95634 1.96406 1.96860 1.97843 Alpha virt. eigenvalues -- 1.99570 2.00323 2.01111 2.02223 2.03237 Alpha virt. eigenvalues -- 2.03706 2.04364 2.04982 2.06804 2.07102 Alpha virt. eigenvalues -- 2.07527 2.09336 2.10510 2.10733 2.11514 Alpha virt. eigenvalues -- 2.13019 2.14275 2.14987 2.16741 2.17263 Alpha virt. eigenvalues -- 2.17656 2.17813 2.18487 2.19320 2.19652 Alpha virt. eigenvalues -- 2.21045 2.22445 2.22794 2.23939 2.25060 Alpha virt. eigenvalues -- 2.26182 2.27610 2.28392 2.28874 2.29853 Alpha virt. eigenvalues -- 2.31006 2.32540 2.33049 2.34327 2.35082 Alpha virt. eigenvalues -- 2.35695 2.37002 2.37691 2.39374 2.41537 Alpha virt. eigenvalues -- 2.41672 2.42573 2.42773 2.44375 2.44949 Alpha virt. eigenvalues -- 2.48262 2.48645 2.49186 2.51044 2.52117 Alpha virt. eigenvalues -- 2.54459 2.56448 2.58106 2.59009 2.61002 Alpha virt. eigenvalues -- 2.61847 2.62646 2.64052 2.65715 2.67176 Alpha virt. eigenvalues -- 2.70326 2.71962 2.73094 2.73625 2.74162 Alpha virt. eigenvalues -- 2.75862 2.78361 2.78997 2.82641 2.83217 Alpha virt. eigenvalues -- 2.84309 2.86602 2.87203 2.89660 2.90707 Alpha virt. eigenvalues -- 2.92387 2.93231 2.94618 2.97106 2.98429 Alpha virt. eigenvalues -- 3.00772 3.02363 3.03160 3.06372 3.07529 Alpha virt. eigenvalues -- 3.08273 3.11337 3.12170 3.13553 3.17941 Alpha virt. eigenvalues -- 3.18898 3.19873 3.20276 3.21135 3.23134 Alpha virt. eigenvalues -- 3.23898 3.24328 3.25635 3.27668 3.28542 Alpha virt. eigenvalues -- 3.30616 3.31857 3.32725 3.34929 3.35735 Alpha virt. eigenvalues -- 3.38196 3.39997 3.40182 3.40987 3.43024 Alpha virt. eigenvalues -- 3.44660 3.45511 3.45989 3.47897 3.48214 Alpha virt. eigenvalues -- 3.49612 3.49990 3.51028 3.51938 3.52300 Alpha virt. eigenvalues -- 3.55464 3.55618 3.56788 3.57891 3.58407 Alpha virt. eigenvalues -- 3.59169 3.59605 3.63453 3.63606 3.64402 Alpha virt. eigenvalues -- 3.65651 3.65763 3.67337 3.69315 3.69764 Alpha virt. eigenvalues -- 3.70893 3.71471 3.72179 3.74795 3.76028 Alpha virt. eigenvalues -- 3.77113 3.78034 3.78581 3.79059 3.79358 Alpha virt. eigenvalues -- 3.81667 3.82641 3.83307 3.84726 3.85560 Alpha virt. eigenvalues -- 3.86536 3.87835 3.88443 3.90622 3.91728 Alpha virt. eigenvalues -- 3.91997 3.92881 3.93505 3.95283 3.97073 Alpha virt. eigenvalues -- 3.97776 3.98021 3.99137 4.00929 4.02073 Alpha virt. eigenvalues -- 4.03757 4.04278 4.06117 4.07475 4.08442 Alpha virt. eigenvalues -- 4.09252 4.10086 4.10696 4.11565 4.13707 Alpha virt. eigenvalues -- 4.14286 4.15373 4.16639 4.17034 4.18485 Alpha virt. eigenvalues -- 4.19875 4.21225 4.21722 4.23333 4.23884 Alpha virt. eigenvalues -- 4.25382 4.26770 4.28136 4.30139 4.30812 Alpha virt. eigenvalues -- 4.32577 4.33628 4.35564 4.36023 4.36917 Alpha virt. eigenvalues -- 4.37226 4.39612 4.41019 4.42696 4.44583 Alpha virt. eigenvalues -- 4.45329 4.46242 4.47661 4.48288 4.49497 Alpha virt. eigenvalues -- 4.51620 4.52801 4.54338 4.54750 4.56772 Alpha virt. eigenvalues -- 4.57258 4.59122 4.60149 4.61549 4.62605 Alpha virt. eigenvalues -- 4.62935 4.64253 4.64909 4.65869 4.67786 Alpha virt. eigenvalues -- 4.68604 4.69491 4.70243 4.70786 4.73460 Alpha virt. eigenvalues -- 4.74941 4.76952 4.77255 4.78425 4.79981 Alpha virt. eigenvalues -- 4.81474 4.82924 4.85293 4.88172 4.88721 Alpha virt. eigenvalues -- 4.90550 4.91100 4.92009 4.94770 4.95211 Alpha virt. eigenvalues -- 4.96725 4.99186 5.01544 5.02894 5.04141 Alpha virt. eigenvalues -- 5.04363 5.05121 5.06803 5.08142 5.10038 Alpha virt. eigenvalues -- 5.12686 5.13087 5.14884 5.15091 5.16729 Alpha virt. eigenvalues -- 5.17689 5.19239 5.20878 5.22286 5.23114 Alpha virt. eigenvalues -- 5.24374 5.25765 5.27014 5.27383 5.28441 Alpha virt. eigenvalues -- 5.29820 5.31858 5.33379 5.33821 5.34675 Alpha virt. eigenvalues -- 5.37342 5.38560 5.42125 5.44254 5.45203 Alpha virt. eigenvalues -- 5.46118 5.48467 5.50401 5.50735 5.54491 Alpha virt. eigenvalues -- 5.55540 5.57810 5.60543 5.62303 5.63521 Alpha virt. eigenvalues -- 5.70549 5.71811 5.72915 5.79271 5.82045 Alpha virt. eigenvalues -- 5.84611 5.87257 5.89108 5.91135 5.91824 Alpha virt. eigenvalues -- 5.95052 5.96475 5.97862 5.99517 6.01907 Alpha virt. eigenvalues -- 6.05569 6.06860 6.08035 6.09935 6.18334 Alpha virt. eigenvalues -- 6.19105 6.23012 6.31835 6.35079 6.39477 Alpha virt. eigenvalues -- 6.41363 6.42309 6.48261 6.50561 6.51103 Alpha virt. eigenvalues -- 6.52892 6.57136 6.58804 6.60372 6.63204 Alpha virt. eigenvalues -- 6.64528 6.66498 6.68292 6.71313 6.72558 Alpha virt. eigenvalues -- 6.78161 6.78582 6.78802 6.82231 6.84694 Alpha virt. eigenvalues -- 6.85503 6.93905 6.94221 6.96088 6.98843 Alpha virt. eigenvalues -- 7.01524 7.02029 7.05034 7.05627 7.06101 Alpha virt. eigenvalues -- 7.09895 7.13148 7.13935 7.15000 7.19812 Alpha virt. eigenvalues -- 7.21939 7.24749 7.29967 7.36422 7.42438 Alpha virt. eigenvalues -- 7.45867 7.49313 7.55705 7.66928 7.72170 Alpha virt. eigenvalues -- 7.77447 7.79590 7.85858 7.92681 8.22159 Alpha virt. eigenvalues -- 8.26540 8.38672 8.42251 15.26048 15.69015 Alpha virt. eigenvalues -- 15.74650 16.08937 16.70748 17.28292 17.87975 Alpha virt. eigenvalues -- 18.24558 19.05111 19.98645 Beta occ. eigenvalues -- -19.32555 -19.32113 -19.30106 -19.29039 -10.35981 Beta occ. eigenvalues -- -10.34165 -10.29549 -10.28799 -10.28349 -10.28213 Beta occ. eigenvalues -- -1.24838 -1.21852 -1.03630 -1.00050 -0.89220 Beta occ. eigenvalues -- -0.85603 -0.80498 -0.78313 -0.69390 -0.65938 Beta occ. eigenvalues -- -0.63132 -0.62111 -0.58077 -0.57069 -0.55129 Beta occ. eigenvalues -- -0.54004 -0.52442 -0.49723 -0.49100 -0.48618 Beta occ. eigenvalues -- -0.48229 -0.47455 -0.46718 -0.45162 -0.44153 Beta occ. eigenvalues -- -0.42426 -0.40628 -0.38623 -0.36312 -0.34112 Beta virt. eigenvalues -- -0.00048 0.02523 0.03336 0.03598 0.04260 Beta virt. eigenvalues -- 0.05240 0.05360 0.05908 0.06101 0.06264 Beta virt. eigenvalues -- 0.07669 0.07836 0.07954 0.08383 0.09584 Beta virt. eigenvalues -- 0.10027 0.10796 0.11467 0.11642 0.11892 Beta virt. eigenvalues -- 0.12225 0.12641 0.12915 0.13583 0.14150 Beta virt. eigenvalues -- 0.14297 0.14493 0.14807 0.15223 0.15588 Beta virt. eigenvalues -- 0.16293 0.16716 0.17128 0.17812 0.18255 Beta virt. eigenvalues -- 0.18564 0.19156 0.19844 0.20411 0.20729 Beta virt. eigenvalues -- 0.21175 0.21984 0.22128 0.22244 0.23011 Beta virt. eigenvalues -- 0.23181 0.24000 0.24146 0.24757 0.25221 Beta virt. eigenvalues -- 0.26085 0.26268 0.26451 0.26891 0.27042 Beta virt. eigenvalues -- 0.27975 0.28241 0.28591 0.29148 0.29762 Beta virt. eigenvalues -- 0.30143 0.30280 0.31198 0.31550 0.31798 Beta virt. eigenvalues -- 0.32412 0.32952 0.33157 0.33397 0.34271 Beta virt. eigenvalues -- 0.34889 0.34972 0.35700 0.35719 0.36648 Beta virt. eigenvalues -- 0.37155 0.37303 0.37663 0.38112 0.38695 Beta virt. eigenvalues -- 0.39235 0.39402 0.40208 0.40850 0.40872 Beta virt. eigenvalues -- 0.41306 0.41713 0.41953 0.42022 0.42526 Beta virt. eigenvalues -- 0.43095 0.43881 0.44315 0.44892 0.45105 Beta virt. eigenvalues -- 0.45246 0.45526 0.45929 0.46439 0.46858 Beta virt. eigenvalues -- 0.47514 0.47713 0.48486 0.48662 0.49050 Beta virt. eigenvalues -- 0.49297 0.49699 0.50035 0.50901 0.51072 Beta virt. eigenvalues -- 0.51825 0.52192 0.52449 0.52975 0.53022 Beta virt. eigenvalues -- 0.53881 0.54290 0.54453 0.55324 0.55527 Beta virt. eigenvalues -- 0.56421 0.57027 0.57259 0.57705 0.58452 Beta virt. eigenvalues -- 0.58606 0.59080 0.59801 0.60625 0.61528 Beta virt. eigenvalues -- 0.62045 0.62277 0.62469 0.63270 0.64180 Beta virt. eigenvalues -- 0.64800 0.65581 0.65953 0.66991 0.67327 Beta virt. eigenvalues -- 0.67474 0.68656 0.69229 0.69766 0.70900 Beta virt. eigenvalues -- 0.71351 0.71902 0.73234 0.73722 0.74729 Beta virt. eigenvalues -- 0.75088 0.75475 0.75616 0.76650 0.77033 Beta virt. eigenvalues -- 0.77560 0.77886 0.78793 0.79312 0.80240 Beta virt. eigenvalues -- 0.80477 0.81144 0.81898 0.82855 0.83279 Beta virt. eigenvalues -- 0.83525 0.83954 0.84815 0.85461 0.86352 Beta virt. eigenvalues -- 0.86377 0.86888 0.87333 0.87761 0.88755 Beta virt. eigenvalues -- 0.89235 0.89501 0.89800 0.90323 0.91533 Beta virt. eigenvalues -- 0.91660 0.91839 0.92488 0.92969 0.93722 Beta virt. eigenvalues -- 0.94236 0.94373 0.95139 0.95870 0.96254 Beta virt. eigenvalues -- 0.96954 0.97642 0.97996 0.98844 0.99234 Beta virt. eigenvalues -- 1.00053 1.00879 1.01164 1.01714 1.02998 Beta virt. eigenvalues -- 1.03390 1.03797 1.04111 1.04498 1.04977 Beta virt. eigenvalues -- 1.05549 1.06209 1.07035 1.07693 1.08316 Beta virt. eigenvalues -- 1.08817 1.09049 1.09793 1.10994 1.11400 Beta virt. eigenvalues -- 1.12060 1.12307 1.13140 1.13856 1.14312 Beta virt. eigenvalues -- 1.14845 1.15271 1.15811 1.16385 1.16869 Beta virt. eigenvalues -- 1.17429 1.17946 1.19256 1.19714 1.20633 Beta virt. eigenvalues -- 1.21299 1.21828 1.22366 1.23379 1.23704 Beta virt. eigenvalues -- 1.24456 1.24944 1.25588 1.26302 1.26448 Beta virt. eigenvalues -- 1.27348 1.28280 1.28774 1.29185 1.30522 Beta virt. eigenvalues -- 1.30936 1.32100 1.33129 1.33391 1.34476 Beta virt. eigenvalues -- 1.34927 1.36011 1.36759 1.37264 1.37990 Beta virt. eigenvalues -- 1.38416 1.38999 1.39271 1.39924 1.41073 Beta virt. eigenvalues -- 1.41427 1.42035 1.42832 1.44023 1.44349 Beta virt. eigenvalues -- 1.45516 1.45971 1.46529 1.47126 1.47596 Beta virt. eigenvalues -- 1.48312 1.49403 1.50277 1.51054 1.51390 Beta virt. eigenvalues -- 1.52065 1.52373 1.52936 1.53521 1.54217 Beta virt. eigenvalues -- 1.55605 1.56051 1.56825 1.57478 1.57797 Beta virt. eigenvalues -- 1.58741 1.59294 1.59433 1.60154 1.60670 Beta virt. eigenvalues -- 1.61149 1.61914 1.62581 1.63668 1.63853 Beta virt. eigenvalues -- 1.64378 1.65262 1.65748 1.67699 1.67954 Beta virt. eigenvalues -- 1.68328 1.68821 1.69154 1.69896 1.70560 Beta virt. eigenvalues -- 1.71878 1.72272 1.73084 1.74269 1.74912 Beta virt. eigenvalues -- 1.75199 1.75606 1.77159 1.77582 1.78297 Beta virt. eigenvalues -- 1.78632 1.79152 1.80079 1.80478 1.81901 Beta virt. eigenvalues -- 1.82118 1.82982 1.84305 1.84851 1.85370 Beta virt. eigenvalues -- 1.85732 1.86549 1.87335 1.88569 1.89173 Beta virt. eigenvalues -- 1.89964 1.90355 1.91845 1.92041 1.92681 Beta virt. eigenvalues -- 1.93167 1.94527 1.95675 1.96506 1.97027 Beta virt. eigenvalues -- 1.98020 1.99734 2.00382 2.01116 2.02406 Beta virt. eigenvalues -- 2.03347 2.03786 2.04552 2.05133 2.06904 Beta virt. eigenvalues -- 2.07369 2.07838 2.09407 2.10681 2.10900 Beta virt. eigenvalues -- 2.11683 2.13138 2.14453 2.15158 2.16804 Beta virt. eigenvalues -- 2.17279 2.17732 2.17908 2.18632 2.19654 Beta virt. eigenvalues -- 2.19739 2.21077 2.22684 2.22952 2.24098 Beta virt. eigenvalues -- 2.25136 2.26227 2.27643 2.28468 2.29086 Beta virt. eigenvalues -- 2.29912 2.31111 2.32748 2.33108 2.34502 Beta virt. eigenvalues -- 2.35176 2.35881 2.37193 2.37864 2.39469 Beta virt. eigenvalues -- 2.41669 2.41800 2.42732 2.42982 2.44504 Beta virt. eigenvalues -- 2.45071 2.48356 2.48894 2.49505 2.51063 Beta virt. eigenvalues -- 2.52252 2.54588 2.56586 2.58284 2.59103 Beta virt. eigenvalues -- 2.61042 2.61940 2.62826 2.64207 2.65840 Beta virt. eigenvalues -- 2.67344 2.70351 2.72045 2.73202 2.73797 Beta virt. eigenvalues -- 2.74263 2.75938 2.78481 2.79327 2.82833 Beta virt. eigenvalues -- 2.83356 2.84412 2.86751 2.87682 2.89797 Beta virt. eigenvalues -- 2.91066 2.92456 2.93316 2.94802 2.97225 Beta virt. eigenvalues -- 2.98875 3.00852 3.02561 3.03382 3.06630 Beta virt. eigenvalues -- 3.07954 3.08709 3.11696 3.12391 3.13904 Beta virt. eigenvalues -- 3.18339 3.19080 3.20144 3.20812 3.21894 Beta virt. eigenvalues -- 3.23366 3.24249 3.24907 3.26347 3.27912 Beta virt. eigenvalues -- 3.28670 3.31028 3.32339 3.33097 3.35516 Beta virt. eigenvalues -- 3.36089 3.38760 3.40511 3.40918 3.41244 Beta virt. eigenvalues -- 3.43542 3.45077 3.45712 3.46213 3.48086 Beta virt. eigenvalues -- 3.48475 3.49849 3.50293 3.51231 3.52289 Beta virt. eigenvalues -- 3.52602 3.55721 3.56280 3.57247 3.58251 Beta virt. eigenvalues -- 3.58845 3.59612 3.60210 3.63705 3.64139 Beta virt. eigenvalues -- 3.64684 3.65935 3.66013 3.67529 3.69474 Beta virt. eigenvalues -- 3.69886 3.71093 3.71995 3.72564 3.75133 Beta virt. eigenvalues -- 3.76379 3.77286 3.78505 3.79116 3.79765 Beta virt. eigenvalues -- 3.79880 3.82085 3.83048 3.83993 3.84984 Beta virt. eigenvalues -- 3.85833 3.87230 3.88554 3.89026 3.90882 Beta virt. eigenvalues -- 3.92040 3.92331 3.93195 3.93741 3.95539 Beta virt. eigenvalues -- 3.97485 3.97953 3.98365 3.99621 4.01260 Beta virt. eigenvalues -- 4.02394 4.03980 4.04692 4.06308 4.07654 Beta virt. eigenvalues -- 4.08733 4.09397 4.10235 4.11125 4.11857 Beta virt. eigenvalues -- 4.14014 4.14601 4.15539 4.17088 4.17373 Beta virt. eigenvalues -- 4.18938 4.20127 4.21722 4.21915 4.23829 Beta virt. eigenvalues -- 4.24325 4.25556 4.27177 4.28270 4.30325 Beta virt. eigenvalues -- 4.31029 4.32784 4.33989 4.35796 4.36345 Beta virt. eigenvalues -- 4.37104 4.37802 4.39928 4.41531 4.42957 Beta virt. eigenvalues -- 4.44952 4.45453 4.46457 4.48126 4.48556 Beta virt. eigenvalues -- 4.49782 4.51772 4.52965 4.54570 4.54957 Beta virt. eigenvalues -- 4.57003 4.57677 4.59268 4.60364 4.61718 Beta virt. eigenvalues -- 4.62772 4.63089 4.64438 4.65206 4.65950 Beta virt. eigenvalues -- 4.68159 4.68816 4.69774 4.70545 4.70952 Beta virt. eigenvalues -- 4.73732 4.75073 4.77113 4.77433 4.78532 Beta virt. eigenvalues -- 4.80067 4.81654 4.83131 4.85493 4.88370 Beta virt. eigenvalues -- 4.88853 4.90725 4.91415 4.92220 4.95001 Beta virt. eigenvalues -- 4.95382 4.96924 4.99502 5.01733 5.03132 Beta virt. eigenvalues -- 5.04451 5.04762 5.05411 5.07047 5.08341 Beta virt. eigenvalues -- 5.10409 5.12847 5.13610 5.14978 5.15154 Beta virt. eigenvalues -- 5.16964 5.17804 5.19422 5.21460 5.22410 Beta virt. eigenvalues -- 5.23240 5.24667 5.25890 5.27125 5.27608 Beta virt. eigenvalues -- 5.28691 5.29969 5.31983 5.33436 5.33946 Beta virt. eigenvalues -- 5.34921 5.37450 5.38771 5.42271 5.44363 Beta virt. eigenvalues -- 5.45332 5.46298 5.48779 5.50585 5.51028 Beta virt. eigenvalues -- 5.54642 5.55686 5.58033 5.60610 5.62447 Beta virt. eigenvalues -- 5.63637 5.70659 5.72024 5.73089 5.79507 Beta virt. eigenvalues -- 5.82444 5.84851 5.87467 5.89399 5.91194 Beta virt. eigenvalues -- 5.91934 5.95223 5.96551 5.98010 5.99866 Beta virt. eigenvalues -- 6.02136 6.05706 6.07064 6.08220 6.10063 Beta virt. eigenvalues -- 6.18454 6.19188 6.23027 6.31995 6.35189 Beta virt. eigenvalues -- 6.39702 6.41428 6.42433 6.48301 6.50732 Beta virt. eigenvalues -- 6.51137 6.53082 6.57250 6.58902 6.60437 Beta virt. eigenvalues -- 6.63245 6.64592 6.66596 6.68305 6.71349 Beta virt. eigenvalues -- 6.72616 6.78189 6.78672 6.78962 6.82259 Beta virt. eigenvalues -- 6.84712 6.85648 6.93928 6.94268 6.96140 Beta virt. eigenvalues -- 6.98956 7.01552 7.02106 7.05061 7.05733 Beta virt. eigenvalues -- 7.06120 7.10036 7.13296 7.14048 7.15053 Beta virt. eigenvalues -- 7.19887 7.22064 7.24790 7.30070 7.36442 Beta virt. eigenvalues -- 7.42532 7.45984 7.49612 7.55729 7.66989 Beta virt. eigenvalues -- 7.72264 7.77516 7.79690 7.86025 7.92751 Beta virt. eigenvalues -- 8.22294 8.26556 8.38801 8.42253 15.26336 Beta virt. eigenvalues -- 15.69025 15.74734 16.08934 16.72165 17.28295 Beta virt. eigenvalues -- 17.87985 18.24565 19.05302 19.98913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409941 0.417055 -0.016846 -0.043369 -0.040463 -0.028733 2 C 0.417055 7.037066 0.448280 0.462994 -0.585022 0.073004 3 H -0.016846 0.448280 0.464558 -0.009171 -0.099392 0.008169 4 H -0.043369 0.462994 -0.009171 0.510373 -0.108582 0.016258 5 C -0.040463 -0.585022 -0.099392 -0.108582 7.291588 -0.692377 6 C -0.028733 0.073004 0.008169 0.016258 -0.692377 6.821990 7 H -0.023890 -0.060928 0.011303 -0.004946 -0.137303 0.341240 8 C -0.026677 -0.060014 -0.028125 0.030829 -0.054417 -0.967758 9 H -0.000316 -0.014888 -0.028829 0.002803 0.149067 -0.080955 10 C -0.002221 -0.016064 0.005060 -0.001730 -0.103020 0.092343 11 H 0.000514 -0.000816 0.000185 0.000034 0.010809 -0.014948 12 H 0.000134 -0.001193 -0.000051 -0.000052 -0.005618 0.010589 13 H 0.000084 0.002390 0.000185 -0.000239 -0.004981 -0.034226 14 C 0.028693 -0.131738 -0.023086 -0.034326 -0.738493 -0.308452 15 H -0.004161 -0.037584 0.010382 0.001191 -0.177245 0.026526 16 H 0.003790 0.023948 0.003263 -0.004715 -0.032315 -0.119222 17 H 0.005367 -0.042455 -0.007441 -0.022294 -0.098069 -0.010491 18 O -0.003739 -0.009876 0.000184 -0.019615 -0.563534 0.092498 19 O 0.028778 -0.030549 -0.006707 0.000480 -0.137080 0.053218 20 H 0.004889 0.001758 0.001590 0.000312 -0.008874 0.021037 21 O 0.003884 0.004178 0.000921 -0.002636 0.017875 -0.150630 22 O -0.001800 -0.006435 -0.000141 0.001070 -0.008941 -0.061286 23 H -0.000702 0.004932 0.000266 0.000651 -0.059217 0.016392 7 8 9 10 11 12 1 H -0.023890 -0.026677 -0.000316 -0.002221 0.000514 0.000134 2 C -0.060928 -0.060014 -0.014888 -0.016064 -0.000816 -0.001193 3 H 0.011303 -0.028125 -0.028829 0.005060 0.000185 -0.000051 4 H -0.004946 0.030829 0.002803 -0.001730 0.000034 -0.000052 5 C -0.137303 -0.054417 0.149067 -0.103020 0.010809 -0.005618 6 C 0.341240 -0.967758 -0.080955 0.092343 -0.014948 0.010589 7 H 0.962708 -0.428307 -0.000420 0.036980 0.005561 -0.004762 8 C -0.428307 8.452646 0.165000 -0.303287 -0.010466 -0.039823 9 H -0.000420 0.165000 0.764027 -0.127111 0.000950 -0.011058 10 C 0.036980 -0.303287 -0.127111 6.298074 0.382682 0.401584 11 H 0.005561 -0.010466 0.000950 0.382682 0.355327 0.015784 12 H -0.004762 -0.039823 -0.011058 0.401584 0.015784 0.343352 13 H -0.012526 0.029774 -0.018484 0.379354 -0.016653 -0.007030 14 C 0.043631 -0.029706 -0.046845 0.001400 0.000638 0.001284 15 H 0.019238 -0.000583 -0.016781 0.008058 0.000041 0.000813 16 H -0.000695 -0.020941 -0.004708 0.000717 0.000448 -0.000012 17 H -0.003592 -0.002233 0.000158 -0.001281 0.000021 -0.000104 18 O 0.068233 -0.007748 -0.006126 0.010680 -0.001091 0.000351 19 O -0.051402 0.007758 -0.001496 -0.005510 0.000107 -0.000273 20 H 0.003067 -0.001834 -0.000640 0.000309 -0.000157 0.000077 21 O -0.125031 -0.013852 -0.014332 0.003136 -0.007123 0.009445 22 O 0.020668 -0.023796 0.003391 0.011266 0.000483 -0.001694 23 H -0.019187 0.025213 0.001210 -0.006137 -0.000587 -0.000595 13 14 15 16 17 18 1 H 0.000084 0.028693 -0.004161 0.003790 0.005367 -0.003739 2 C 0.002390 -0.131738 -0.037584 0.023948 -0.042455 -0.009876 3 H 0.000185 -0.023086 0.010382 0.003263 -0.007441 0.000184 4 H -0.000239 -0.034326 0.001191 -0.004715 -0.022294 -0.019615 5 C -0.004981 -0.738493 -0.177245 -0.032315 -0.098069 -0.563534 6 C -0.034226 -0.308452 0.026526 -0.119222 -0.010491 0.092498 7 H -0.012526 0.043631 0.019238 -0.000695 -0.003592 0.068233 8 C 0.029774 -0.029706 -0.000583 -0.020941 -0.002233 -0.007748 9 H -0.018484 -0.046845 -0.016781 -0.004708 0.000158 -0.006126 10 C 0.379354 0.001400 0.008058 0.000717 -0.001281 0.010680 11 H -0.016653 0.000638 0.000041 0.000448 0.000021 -0.001091 12 H -0.007030 0.001284 0.000813 -0.000012 -0.000104 0.000351 13 H 0.396684 -0.000931 -0.000734 0.000035 0.000103 -0.000046 14 C -0.000931 7.153848 0.396812 0.453476 0.511715 0.060671 15 H -0.000734 0.396812 0.493455 -0.024207 -0.032244 0.011950 16 H 0.000035 0.453476 -0.024207 0.414425 0.012083 0.002359 17 H 0.000103 0.511715 -0.032244 0.012083 0.442415 0.029305 18 O -0.000046 0.060671 0.011950 0.002359 0.029305 9.099053 19 O 0.000152 0.019646 0.002447 -0.004829 0.000354 -0.205257 20 H 0.000059 -0.005063 0.000636 -0.000019 -0.001411 0.011953 21 O 0.007285 0.070587 0.014462 0.021492 0.000926 0.010489 22 O -0.000897 -0.005806 0.001151 0.000888 -0.000992 -0.013390 23 H 0.000029 -0.003413 -0.002749 0.005171 0.000990 0.007108 19 20 21 22 23 1 H 0.028778 0.004889 0.003884 -0.001800 -0.000702 2 C -0.030549 0.001758 0.004178 -0.006435 0.004932 3 H -0.006707 0.001590 0.000921 -0.000141 0.000266 4 H 0.000480 0.000312 -0.002636 0.001070 0.000651 5 C -0.137080 -0.008874 0.017875 -0.008941 -0.059217 6 C 0.053218 0.021037 -0.150630 -0.061286 0.016392 7 H -0.051402 0.003067 -0.125031 0.020668 -0.019187 8 C 0.007758 -0.001834 -0.013852 -0.023796 0.025213 9 H -0.001496 -0.000640 -0.014332 0.003391 0.001210 10 C -0.005510 0.000309 0.003136 0.011266 -0.006137 11 H 0.000107 -0.000157 -0.007123 0.000483 -0.000587 12 H -0.000273 0.000077 0.009445 -0.001694 -0.000595 13 H 0.000152 0.000059 0.007285 -0.000897 0.000029 14 C 0.019646 -0.005063 0.070587 -0.005806 -0.003413 15 H 0.002447 0.000636 0.014462 0.001151 -0.002749 16 H -0.004829 -0.000019 0.021492 0.000888 0.005171 17 H 0.000354 -0.001411 0.000926 -0.000992 0.000990 18 O -0.205257 0.011953 0.010489 -0.013390 0.007108 19 O 8.469558 0.163137 -0.005447 0.008982 0.013145 20 H 0.163137 0.680648 0.000416 -0.001264 -0.003232 21 O -0.005447 0.000416 8.896054 -0.245623 0.027664 22 O 0.008982 -0.001264 -0.245623 8.577290 0.181042 23 H 0.013145 -0.003232 0.027664 0.181042 0.596843 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002025 0.002092 0.001279 -0.002863 -0.002542 0.003492 2 C 0.002092 0.052580 0.021293 -0.026372 -0.025690 0.041675 3 H 0.001279 0.021293 0.014463 -0.013918 -0.011161 0.021122 4 H -0.002863 -0.026372 -0.013918 0.031428 0.004150 -0.016091 5 C -0.002542 -0.025690 -0.011161 0.004150 0.032690 -0.030672 6 C 0.003492 0.041675 0.021122 -0.016091 -0.030672 0.022850 7 H 0.000046 0.004852 0.000762 -0.000703 -0.009873 0.024579 8 C 0.004395 -0.032116 -0.030818 0.018052 0.044112 -0.055531 9 H -0.000040 -0.002407 -0.000071 0.001232 0.006909 0.013035 10 C -0.000789 0.001111 0.001031 -0.000968 -0.004331 0.029947 11 H -0.000013 -0.000640 -0.000257 0.000077 0.000847 0.002474 12 H -0.000007 -0.000123 -0.000254 0.000017 0.000189 -0.001725 13 H -0.000035 0.000692 0.000620 -0.000127 -0.000841 0.005042 14 C -0.001625 -0.023945 -0.011410 0.010786 -0.006567 -0.040817 15 H 0.000132 -0.001047 -0.001408 0.001072 0.002454 -0.000454 16 H -0.000150 -0.000616 -0.000353 0.000201 -0.000928 -0.000309 17 H -0.000125 -0.000211 0.000343 -0.000556 -0.003967 -0.002080 18 O -0.000320 0.001528 0.000968 -0.001337 -0.000032 0.013142 19 O 0.000551 -0.001509 -0.000633 0.000688 0.004828 -0.005752 20 H 0.000155 0.000677 0.000134 -0.000212 -0.001155 0.000647 21 O -0.000295 -0.004350 -0.000699 0.000185 0.010751 -0.050295 22 O 0.000072 0.001140 0.000248 -0.000009 -0.002287 0.014672 23 H 0.000087 0.000558 0.000153 -0.000113 0.000987 0.001313 7 8 9 10 11 12 1 H 0.000046 0.004395 -0.000040 -0.000789 -0.000013 -0.000007 2 C 0.004852 -0.032116 -0.002407 0.001111 -0.000640 -0.000123 3 H 0.000762 -0.030818 -0.000071 0.001031 -0.000257 -0.000254 4 H -0.000703 0.018052 0.001232 -0.000968 0.000077 0.000017 5 C -0.009873 0.044112 0.006909 -0.004331 0.000847 0.000189 6 C 0.024579 -0.055531 0.013035 0.029947 0.002474 -0.001725 7 H 0.042403 -0.049100 -0.000302 -0.000096 0.000888 0.000394 8 C -0.049100 1.334855 -0.040167 -0.089487 -0.009883 -0.010168 9 H -0.000302 -0.040167 -0.102517 0.013451 0.000309 0.001564 10 C -0.000096 -0.089487 0.013451 -0.047377 0.002002 0.018631 11 H 0.000888 -0.009883 0.000309 0.002002 -0.000452 0.001677 12 H 0.000394 -0.010168 0.001564 0.018631 0.001677 0.035156 13 H -0.000399 -0.001774 0.000120 0.005647 0.003527 -0.004743 14 C 0.001843 -0.006698 0.000635 -0.001768 0.000043 0.000504 15 H 0.000309 -0.004046 -0.001309 0.000066 0.000014 0.000243 16 H 0.000445 0.001198 0.000119 -0.000400 -0.000006 0.000090 17 H 0.000064 0.002329 0.000543 -0.000251 -0.000011 -0.000032 18 O -0.000758 -0.006698 -0.001043 0.000612 -0.000185 0.000042 19 O -0.001612 0.001204 0.000140 -0.000080 0.000047 0.000014 20 H 0.000201 -0.000289 -0.000017 0.000020 -0.000004 -0.000001 21 O -0.006186 0.001917 -0.000147 0.004206 0.000723 0.000129 22 O -0.000175 -0.001990 -0.000051 -0.000158 -0.000085 -0.000182 23 H -0.000509 -0.000445 -0.000002 0.000140 -0.000015 -0.000042 13 14 15 16 17 18 1 H -0.000035 -0.001625 0.000132 -0.000150 -0.000125 -0.000320 2 C 0.000692 -0.023945 -0.001047 -0.000616 -0.000211 0.001528 3 H 0.000620 -0.011410 -0.001408 -0.000353 0.000343 0.000968 4 H -0.000127 0.010786 0.001072 0.000201 -0.000556 -0.001337 5 C -0.000841 -0.006567 0.002454 -0.000928 -0.003967 -0.000032 6 C 0.005042 -0.040817 -0.000454 -0.000309 -0.002080 0.013142 7 H -0.000399 0.001843 0.000309 0.000445 0.000064 -0.000758 8 C -0.001774 -0.006698 -0.004046 0.001198 0.002329 -0.006698 9 H 0.000120 0.000635 -0.001309 0.000119 0.000543 -0.001043 10 C 0.005647 -0.001768 0.000066 -0.000400 -0.000251 0.000612 11 H 0.003527 0.000043 0.000014 -0.000006 -0.000011 -0.000185 12 H -0.004743 0.000504 0.000243 0.000090 -0.000032 0.000042 13 H 0.007588 -0.000417 -0.000112 -0.000043 -0.000003 0.000086 14 C -0.000417 0.064599 0.001593 -0.000187 0.002092 -0.004213 15 H -0.000112 0.001593 -0.002650 0.000825 0.001634 -0.000615 16 H -0.000043 -0.000187 0.000825 -0.001953 -0.000574 -0.000086 17 H -0.000003 0.002092 0.001634 -0.000574 0.000623 0.000816 18 O 0.000086 -0.004213 -0.000615 -0.000086 0.000816 -0.001453 19 O -0.000025 0.001296 0.000015 0.000161 0.000061 -0.000112 20 H 0.000003 -0.000273 -0.000009 0.000001 0.000008 -0.000090 21 O -0.000217 0.007915 0.000409 -0.001196 0.000349 -0.000029 22 O 0.000013 -0.003028 0.000007 0.000308 -0.000078 -0.000669 23 H 0.000025 -0.001183 -0.000077 0.000084 -0.000055 -0.000053 19 20 21 22 23 1 H 0.000551 0.000155 -0.000295 0.000072 0.000087 2 C -0.001509 0.000677 -0.004350 0.001140 0.000558 3 H -0.000633 0.000134 -0.000699 0.000248 0.000153 4 H 0.000688 -0.000212 0.000185 -0.000009 -0.000113 5 C 0.004828 -0.001155 0.010751 -0.002287 0.000987 6 C -0.005752 0.000647 -0.050295 0.014672 0.001313 7 H -0.001612 0.000201 -0.006186 -0.000175 -0.000509 8 C 0.001204 -0.000289 0.001917 -0.001990 -0.000445 9 H 0.000140 -0.000017 -0.000147 -0.000051 -0.000002 10 C -0.000080 0.000020 0.004206 -0.000158 0.000140 11 H 0.000047 -0.000004 0.000723 -0.000085 -0.000015 12 H 0.000014 -0.000001 0.000129 -0.000182 -0.000042 13 H -0.000025 0.000003 -0.000217 0.000013 0.000025 14 C 0.001296 -0.000273 0.007915 -0.003028 -0.001183 15 H 0.000015 -0.000009 0.000409 0.000007 -0.000077 16 H 0.000161 0.000001 -0.001196 0.000308 0.000084 17 H 0.000061 0.000008 0.000349 -0.000078 -0.000055 18 O -0.000112 -0.000090 -0.000029 -0.000669 -0.000053 19 O -0.000109 0.000209 0.001068 -0.000451 -0.000290 20 H 0.000209 0.000189 -0.000068 0.000029 0.000032 21 O 0.001068 -0.000068 0.083629 -0.006918 -0.000864 22 O -0.000451 0.000029 -0.006918 0.015939 0.000908 23 H -0.000290 0.000032 -0.000864 0.000908 -0.000044 Mulliken charges and spin densities: 1 2 1 H 0.289789 0.001474 2 C -1.478044 0.009171 3 H 0.265443 -0.008567 4 H 0.224682 0.004621 5 C 2.185606 0.007870 6 C 0.895815 -0.009736 7 H 0.360360 0.007072 8 C -0.691652 1.068851 9 H 0.286383 -0.110015 10 C -1.065279 -0.068842 11 H 0.278260 0.001077 12 H 0.288854 0.041373 13 H 0.280614 0.014626 14 C -1.414541 -0.010827 15 H 0.309127 -0.002954 16 H 0.269569 -0.003371 17 H 0.219174 0.000919 18 O -0.574411 -0.000498 19 O -0.319212 -0.000293 20 H 0.132604 0.000187 21 O -0.524139 0.040015 22 O -0.434167 0.017254 23 H 0.215164 0.000595 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.698130 0.006700 5 C 2.185606 0.007870 6 C 1.256175 -0.002664 8 C -0.405268 0.958836 10 C -0.217551 -0.011767 14 C -0.616671 -0.016234 18 O -0.574411 -0.000498 19 O -0.186607 -0.000106 21 O -0.524139 0.040015 22 O -0.219003 0.017849 Electronic spatial extent (au): = 1549.4134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4195 Y= -3.5668 Z= -0.8539 Tot= 3.9327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7073 YY= -65.2591 ZZ= -60.5970 XY= 1.7932 XZ= -1.2367 YZ= -0.6740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4805 YY= -5.0713 ZZ= -0.4092 XY= 1.7932 XZ= -1.2367 YZ= -0.6740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.7019 YYY= 3.7747 ZZZ= -3.6968 XYY= 10.1193 XXY= 0.5310 XXZ= -14.1499 XZZ= 10.6602 YZZ= 4.3775 YYZ= 2.6814 XYZ= 3.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.4148 YYYY= -630.9709 ZZZZ= -339.7246 XXXY= 0.8689 XXXZ= -53.5284 YYYX= 26.8071 YYYZ= -1.7100 ZZZX= -19.5826 ZZZY= 0.3373 XXYY= -268.3067 XXZZ= -211.6671 YYZZ= -163.4556 XXYZ= -0.4664 YYXZ= 1.5797 ZZXY= -0.6799 N-N= 6.170294000552D+02 E-N=-2.492420512197D+03 KE= 5.340614204284D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.48109 0.17166 0.16047 2 C(13) 0.00444 4.98645 1.77929 1.66330 3 H(1) 0.00093 4.17643 1.49025 1.39311 4 H(1) 0.00126 5.64442 2.01407 1.88277 5 C(13) -0.00047 -0.53249 -0.19000 -0.17762 6 C(13) -0.01783 -20.04503 -7.15257 -6.68630 7 H(1) 0.01243 55.57177 19.82939 18.53675 8 C(13) 0.03686 41.43337 14.78446 13.82069 9 H(1) -0.01293 -57.80159 -20.62504 -19.28053 10 C(13) -0.02636 -29.63830 -10.57568 -9.88627 11 H(1) 0.00895 39.99691 14.27189 13.34153 12 H(1) 0.02941 131.47783 46.91456 43.85628 13 H(1) 0.00581 25.95978 9.26309 8.65925 14 C(13) 0.00115 1.28793 0.45957 0.42961 15 H(1) 0.00025 1.11821 0.39900 0.37299 16 H(1) 0.00004 0.17025 0.06075 0.05679 17 H(1) 0.00029 1.30431 0.46541 0.43507 18 O(17) -0.00055 0.33544 0.11969 0.11189 19 O(17) 0.00156 -0.94859 -0.33848 -0.31641 20 H(1) 0.00005 0.20951 0.07476 0.06989 21 O(17) 0.09934 -60.22023 -21.48808 -20.08731 22 O(17) -0.00042 0.25363 0.09050 0.08460 23 H(1) -0.00011 -0.47704 -0.17022 -0.15912 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005249 -0.003848 -0.001402 2 Atom 0.011984 -0.005390 -0.006595 3 Atom 0.005615 0.001543 -0.007158 4 Atom 0.003609 -0.001421 -0.002187 5 Atom 0.012625 -0.007372 -0.005253 6 Atom 0.008555 0.003313 -0.011868 7 Atom 0.000664 0.002524 -0.003188 8 Atom -0.463540 -0.211234 0.674774 9 Atom -0.069571 0.051029 0.018542 10 Atom 0.004319 -0.006646 0.002327 11 Atom 0.000073 -0.000185 0.000111 12 Atom 0.009271 -0.002648 -0.006624 13 Atom 0.014395 -0.008697 -0.005698 14 Atom 0.005645 -0.004438 -0.001207 15 Atom 0.001391 -0.003268 0.001876 16 Atom 0.001614 -0.002603 0.000989 17 Atom 0.002164 -0.001721 -0.000443 18 Atom 0.000759 0.000074 -0.000833 19 Atom 0.003911 -0.001735 -0.002176 20 Atom 0.002047 -0.000966 -0.001082 21 Atom -0.102871 -0.018275 0.121145 22 Atom -0.020622 0.068568 -0.047946 23 Atom 0.002757 0.001440 -0.004196 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002097 -0.005213 0.000764 2 Atom -0.001647 -0.002184 0.000292 3 Atom -0.008322 -0.000531 0.000140 4 Atom -0.002146 -0.000104 -0.000017 5 Atom 0.002254 0.002836 0.001506 6 Atom 0.008572 -0.002243 -0.005008 7 Atom 0.011920 -0.008259 -0.005636 8 Atom -0.173322 -0.329527 0.642977 9 Atom -0.012758 -0.012917 -0.033171 10 Atom -0.012082 0.000583 0.009633 11 Atom -0.007161 0.009537 -0.008257 12 Atom -0.011455 -0.001867 0.003016 13 Atom 0.003932 0.006553 0.000460 14 Atom -0.000613 0.004678 -0.000272 15 Atom -0.003550 0.006634 -0.003557 16 Atom 0.001015 0.004626 0.001085 17 Atom -0.000862 0.002387 -0.000419 18 Atom 0.001054 0.000133 0.000347 19 Atom 0.002033 -0.000669 -0.000426 20 Atom 0.000685 -0.000856 -0.000146 21 Atom -0.005704 -0.000206 0.108041 22 Atom 0.036717 0.006324 0.005556 23 Atom 0.002936 0.001651 0.000403 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.446 -0.873 -0.816 0.4492 0.6874 0.5707 1 H(1) Bbb -0.0039 -2.090 -0.746 -0.697 -0.2220 0.7046 -0.6739 Bcc 0.0085 4.536 1.619 1.513 0.8654 -0.1760 -0.4691 Baa -0.0069 -0.920 -0.328 -0.307 0.1082 -0.0760 0.9912 2 C(13) Bbb -0.0055 -0.743 -0.265 -0.248 0.1014 0.9927 0.0650 Bcc 0.0124 1.663 0.593 0.555 0.9889 -0.0935 -0.1152 Baa -0.0072 -3.838 -1.369 -1.280 0.0810 0.0612 0.9948 3 H(1) Bbb -0.0050 -2.650 -0.946 -0.884 0.6121 0.7846 -0.0981 Bcc 0.0122 6.488 2.315 2.164 0.7866 -0.6169 -0.0261 Baa -0.0023 -1.203 -0.429 -0.401 0.2788 0.7314 0.6224 4 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 -0.2050 -0.5878 0.7826 Bcc 0.0044 2.348 0.838 0.783 0.9382 -0.3458 -0.0140 Baa -0.0082 -1.098 -0.392 -0.366 -0.0398 0.9037 -0.4262 5 C(13) Bbb -0.0052 -0.694 -0.248 -0.232 -0.1940 0.4115 0.8905 Bcc 0.0134 1.792 0.640 0.598 0.9802 0.1181 0.1590 Baa -0.0134 -1.795 -0.641 -0.599 -0.0179 0.2958 0.9551 6 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 -0.6296 0.7388 -0.2406 Bcc 0.0157 2.112 0.754 0.704 0.7767 0.6056 -0.1730 Baa -0.0115 -6.123 -2.185 -2.042 0.7636 -0.4734 0.4391 7 H(1) Bbb -0.0066 -3.512 -1.253 -1.172 -0.0839 0.6015 0.7945 Bcc 0.0181 9.635 3.438 3.214 0.6402 0.6435 -0.4196 Baa -0.5521 -74.093 -26.438 -24.715 0.9714 0.1550 0.1797 8 C(13) Bbb -0.5490 -73.675 -26.289 -24.575 -0.0522 0.8782 -0.4755 Bcc 1.1012 147.768 52.727 49.290 -0.2315 0.4525 0.8612 Baa -0.0740 -39.506 -14.097 -13.178 0.9706 0.1491 0.1888 9 H(1) Bbb 0.0022 1.178 0.420 0.393 -0.2388 0.5023 0.8311 Bcc 0.0718 38.328 13.676 12.785 -0.0291 0.8518 -0.5231 Baa -0.0180 -2.421 -0.864 -0.807 0.4450 0.8045 -0.3933 10 C(13) Bbb 0.0036 0.485 0.173 0.162 0.5831 0.0730 0.8091 Bcc 0.0144 1.935 0.691 0.646 0.6796 -0.5894 -0.4367 Baa -0.0096 -5.135 -1.832 -1.713 -0.5931 0.2260 0.7727 11 H(1) Bbb -0.0071 -3.768 -1.344 -1.257 0.5566 0.8086 0.1907 Bcc 0.0167 8.902 3.177 2.970 0.5817 -0.5432 0.6054 Baa -0.0104 -5.532 -1.974 -1.845 0.4239 0.7969 -0.4304 12 H(1) Bbb -0.0063 -3.354 -1.197 -1.119 0.3320 0.3054 0.8925 Bcc 0.0167 8.886 3.171 2.964 0.8427 -0.5212 -0.1351 Baa -0.0095 -5.084 -1.814 -1.696 -0.2303 0.9314 0.2819 13 H(1) Bbb -0.0074 -3.952 -1.410 -1.318 -0.2162 -0.3315 0.9184 Bcc 0.0169 9.037 3.225 3.014 0.9488 0.1505 0.2777 Baa -0.0045 -0.601 -0.214 -0.200 0.0653 0.9978 -0.0104 14 C(13) Bbb -0.0036 -0.480 -0.171 -0.160 -0.4499 0.0388 0.8922 Bcc 0.0081 1.081 0.386 0.360 0.8907 -0.0536 0.4515 Baa -0.0052 -2.767 -0.987 -0.923 0.5164 0.8546 -0.0545 15 H(1) Bbb -0.0050 -2.651 -0.946 -0.884 -0.5559 0.3829 0.7378 Bcc 0.0102 5.418 1.933 1.807 0.6514 -0.3507 0.6728 Baa -0.0034 -1.789 -0.639 -0.597 -0.6481 -0.1897 0.7376 16 H(1) Bbb -0.0028 -1.512 -0.540 -0.504 -0.2506 0.9677 0.0286 Bcc 0.0062 3.302 1.178 1.101 0.7192 0.1663 0.6746 Baa -0.0020 -1.042 -0.372 -0.348 0.4386 0.7581 -0.4826 17 H(1) Bbb -0.0018 -0.957 -0.342 -0.319 -0.2964 0.6290 0.7187 Bcc 0.0037 1.999 0.713 0.667 0.8484 -0.1722 0.5006 Baa -0.0010 0.073 0.026 0.024 0.2360 -0.4996 0.8335 18 O(17) Bbb -0.0006 0.041 0.015 0.014 -0.5584 0.6323 0.5371 Bcc 0.0016 -0.113 -0.040 -0.038 0.7953 0.5921 0.1297 Baa -0.0025 0.183 0.065 0.061 -0.1884 0.7894 0.5842 19 O(17) Bbb -0.0021 0.153 0.055 0.051 0.2683 -0.5309 0.8039 Bcc 0.0047 -0.337 -0.120 -0.112 0.9447 0.3082 -0.1118 Baa -0.0013 -0.696 -0.248 -0.232 0.2715 -0.1384 0.9524 20 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 -0.1599 0.9694 0.1865 Bcc 0.0024 1.286 0.459 0.429 0.9491 0.2030 -0.2410 Baa -0.1038 7.511 2.680 2.505 0.9834 0.1639 -0.0778 21 O(17) Bbb -0.0762 5.517 1.968 1.840 -0.1811 0.8626 -0.4723 Bcc 0.1800 -13.028 -4.649 -4.346 -0.0103 0.4786 0.8780 Baa -0.0494 3.576 1.276 1.193 -0.2555 0.0340 0.9662 22 O(17) Bbb -0.0327 2.369 0.845 0.790 0.9054 -0.3420 0.2515 Bcc 0.0822 -5.945 -2.121 -1.983 0.3390 0.9391 0.0566 Baa -0.0046 -2.444 -0.872 -0.815 -0.2388 0.0516 0.9697 23 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 -0.5759 0.7965 -0.1842 Bcc 0.0054 2.859 1.020 0.954 0.7819 0.6024 0.1605 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.9060332 536,-1.5690918545,-1.7413300293\C,0.9891820128,-1.8363501762,-0.689277 9818\H,0.2776042125,-2.6345427893,-0.4861243982\H,1.9921242917,-2.2200 510403,-0.4973324445\C,0.714939818,-0.6411648014,0.2111292537\C,-0.602 5205233,0.0614255558,-0.1711104264\H,-0.4946016965,0.4725835145,-1.180 2514057\C,-1.8012440699,-0.8125092282,-0.1116116277\H,-1.7687176631,-1 .734718648,0.4523933197\C,-3.1059978599,-0.3165211231,-0.608894167\H,- 2.9829903552,0.2847514245,-1.5121807431\H,-3.5880685426,0.3335957959,0 .1306848561\H,-3.7928494634,-1.1351636979,-0.8218192881\C,0.7575682832 ,-1.0233936587,1.6832351136\H,-0.025757697,-1.7455033018,1.9065080698\ H,0.6050404431,-0.1483799365,2.3109095706\H,1.7193985969,-1.4745056494 ,1.9228679575\O,1.7960160193,0.3160243742,0.1234632546\O,1.9930040697, 0.7176567841,-1.2309234291\H,2.8127079272,0.2619678917,-1.4455813501\O ,-0.8599030873,1.1742401277,0.7006328561\O,-0.2063106223,2.338231733,0 .2060126963\H,0.7185186523,2.155641704,0.4188703429\\Version=EM64L-G09 RevD.01\State=2-A\HF=-537.1563789\S2=0.754902\S2-1=0.\S2A=0.750019\RMS D=2.814e-09\RMSF=1.007e-05\Dipole=0.5331923,-1.4123178,-0.3391651\Quad rupole=4.1159869,-3.8131304,-0.3028565,1.1954704,-0.93329,-0.4926217\P G=C01 [X(C6H13O4)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 5 days 4 hours 38 minutes 47.5 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 20:48:26 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-avtz-16ooh-15-p014.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.9060332536,-1.5690918545,-1.7413300293 C,0,0.9891820128,-1.8363501762,-0.6892779818 H,0,0.2776042125,-2.6345427893,-0.4861243982 H,0,1.9921242917,-2.2200510403,-0.4973324445 C,0,0.714939818,-0.6411648014,0.2111292537 C,0,-0.6025205233,0.0614255558,-0.1711104264 H,0,-0.4946016965,0.4725835145,-1.1802514057 C,0,-1.8012440699,-0.8125092282,-0.1116116277 H,0,-1.7687176631,-1.734718648,0.4523933197 C,0,-3.1059978599,-0.3165211231,-0.608894167 H,0,-2.9829903552,0.2847514245,-1.5121807431 H,0,-3.5880685426,0.3335957959,0.1306848561 H,0,-3.7928494634,-1.1351636979,-0.8218192881 C,0,0.7575682832,-1.0233936587,1.6832351136 H,0,-0.025757697,-1.7455033018,1.9065080698 H,0,0.6050404431,-0.1483799365,2.3109095706 H,0,1.7193985969,-1.4745056494,1.9228679575 O,0,1.7960160193,0.3160243742,0.1234632546 O,0,1.9930040697,0.7176567841,-1.2309234291 H,0,2.8127079272,0.2619678917,-1.4455813501 O,0,-0.8599030873,1.1742401277,0.7006328561 O,0,-0.2063106223,2.338231733,0.2060126963 H,0,0.7185186523,2.155641704,0.4188703429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5213 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5412 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5215 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4466 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4847 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4369 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0815 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4818 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0964 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0876 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4264 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9621 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4236 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9664 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0874 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0636 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.4278 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.0762 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3531 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.751 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.4347 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.7297 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 110.4416 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 112.2359 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 108.7931 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 101.7664 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.3897 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.3238 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.8368 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.7264 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 106.6171 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 106.6753 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 119.9048 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 120.0305 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 119.1386 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 111.2662 calculate D2E/DX2 analytically ! ! A23 A(8,10,12) 111.0551 calculate D2E/DX2 analytically ! ! A24 A(8,10,13) 111.663 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 106.3205 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 108.8463 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.4671 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 110.1784 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.6301 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 109.9802 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.3256 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.3989 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 109.2765 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.3084 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 101.3122 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 109.8894 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 102.0254 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 50.5671 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) 177.0159 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -70.4755 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -69.52 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 56.9288 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) 169.4373 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 171.4788 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -62.0723 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 50.4362 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -64.2669 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 58.4589 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 179.0544 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) 169.5624 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) -67.7119 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,21) 52.8837 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) 57.7338 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) -179.5405 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,21) -58.9449 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -62.8591 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) 177.3865 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 56.5749 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 63.1515 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -56.6028 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) -177.4144 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) 179.2976 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 59.5432 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -61.2683 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) 56.3543 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) -66.2474 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) 175.1198 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 18.493 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -172.6129 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,9) 140.4901 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,10) -50.6159 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,9) -104.3879 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,10) 64.5062 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) 86.4402 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -31.3253 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) -148.5253 calculate D2E/DX2 analytically ! ! D40 D(6,8,10,11) 38.6941 calculate D2E/DX2 analytically ! ! D41 D(6,8,10,12) -79.5317 calculate D2E/DX2 analytically ! ! D42 D(6,8,10,13) 160.5355 calculate D2E/DX2 analytically ! ! D43 D(9,8,10,11) -152.327 calculate D2E/DX2 analytically ! ! D44 D(9,8,10,12) 89.4472 calculate D2E/DX2 analytically ! ! D45 D(9,8,10,13) -30.4857 calculate D2E/DX2 analytically ! ! D46 D(5,18,19,20) -106.9926 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -73.9033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.906033 -1.569092 -1.741330 2 6 0 0.989182 -1.836350 -0.689278 3 1 0 0.277604 -2.634543 -0.486124 4 1 0 1.992124 -2.220051 -0.497332 5 6 0 0.714940 -0.641165 0.211129 6 6 0 -0.602521 0.061426 -0.171110 7 1 0 -0.494602 0.472584 -1.180251 8 6 0 -1.801244 -0.812509 -0.111612 9 1 0 -1.768718 -1.734719 0.452393 10 6 0 -3.105998 -0.316521 -0.608894 11 1 0 -2.982990 0.284751 -1.512181 12 1 0 -3.588069 0.333596 0.130685 13 1 0 -3.792849 -1.135164 -0.821819 14 6 0 0.757568 -1.023394 1.683235 15 1 0 -0.025758 -1.745503 1.906508 16 1 0 0.605040 -0.148380 2.310910 17 1 0 1.719399 -1.474506 1.922868 18 8 0 1.796016 0.316024 0.123463 19 8 0 1.993004 0.717657 -1.230923 20 1 0 2.812708 0.261968 -1.445581 21 8 0 -0.859903 1.174240 0.700633 22 8 0 -0.206311 2.338232 0.206013 23 1 0 0.718519 2.155642 0.418870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088648 0.000000 3 H 1.762285 1.088451 0.000000 4 H 1.775069 1.090854 1.763947 0.000000 5 C 2.170176 1.521319 2.156613 2.150814 0.000000 6 C 2.720278 2.530527 2.853436 3.470409 1.541247 7 H 2.538706 2.788161 3.276026 3.728333 2.153919 8 C 3.249269 3.027941 2.789566 4.064431 2.542578 9 H 3.463257 2.986596 2.424445 3.909151 2.724449 10 C 4.352900 4.368849 4.103299 5.443043 3.921402 11 H 4.314365 4.577597 4.495169 5.661777 4.183516 12 H 5.227008 5.131494 4.912609 6.168798 4.412767 13 H 4.807629 4.834982 4.350796 5.894760 4.650933 14 C 3.470947 2.518603 2.744501 2.776867 1.521516 15 H 3.769095 2.788631 2.570430 3.174192 2.154647 16 H 4.304610 3.463803 3.756544 3.755269 2.159628 17 H 3.754578 2.736321 3.037713 2.547074 2.152544 18 O 2.796996 2.438082 3.373873 2.618306 1.446590 19 O 2.582874 2.797140 3.838563 3.027917 2.357830 20 H 2.660010 2.881003 3.966999 2.780818 2.821519 21 O 4.075240 3.796659 4.148390 4.592428 2.452639 22 O 4.505178 4.433721 5.043978 5.109379 3.118579 23 H 4.309903 4.151777 4.894823 4.648461 2.804513 6 7 8 9 10 6 C 0.000000 7 H 1.095017 0.000000 8 C 1.484668 2.121502 0.000000 9 H 2.230450 3.026728 1.081494 0.000000 10 C 2.569416 2.787207 1.481782 2.219444 0.000000 11 H 2.741347 2.517446 2.135907 3.067942 1.092056 12 H 3.013080 3.362649 2.136587 2.773348 1.096367 13 H 3.468926 3.686701 2.138923 2.465805 1.089623 14 C 2.542690 3.464886 3.132645 2.898806 4.547600 15 H 2.813209 3.829857 2.845283 2.269906 4.225768 16 H 2.768148 3.712548 3.478488 3.406652 4.724969 17 H 3.483553 4.280456 4.119742 3.794333 5.570924 18 O 2.429932 2.640286 3.777450 4.125660 4.996619 19 O 2.879339 2.500162 4.241531 4.795649 5.239873 20 H 3.650792 3.324614 4.921639 5.345889 6.005479 21 O 1.436850 2.040464 2.343723 3.057713 2.997027 22 O 2.341591 2.342111 3.545683 4.369296 4.014968 23 H 2.545381 2.619453 3.929445 4.617615 4.668492 11 12 13 14 15 11 H 0.000000 12 H 1.751432 0.000000 13 H 1.774438 1.762513 0.000000 14 C 5.090551 4.810030 5.195584 0.000000 15 H 4.955259 4.490686 4.691190 1.088528 0.000000 16 H 5.260949 4.750562 5.489004 1.087607 1.764157 17 H 6.083338 5.886456 6.167118 1.089056 1.766148 18 O 5.051258 5.384118 5.851062 2.303324 3.278415 19 O 5.002703 5.757591 6.089040 3.612462 4.470574 20 H 5.796126 6.592396 6.780446 3.957935 4.829423 21 O 3.192998 2.911084 4.031548 2.900227 3.267237 22 O 3.857320 3.931988 5.097468 3.796284 4.427322 23 H 4.574971 4.685040 5.720241 3.421463 4.240984 16 17 18 19 20 16 H 0.000000 17 H 1.775100 0.000000 18 O 2.533578 2.539631 0.000000 19 O 3.901416 3.850563 1.426351 0.000000 20 H 4.376460 3.944251 1.870424 0.962104 0.000000 21 O 2.547229 3.893907 2.850187 3.475407 4.350465 22 O 3.357398 4.603576 2.847007 3.086751 4.019093 23 H 2.983489 4.054841 2.152315 2.532574 3.383461 21 22 23 21 O 0.000000 22 O 1.423625 0.000000 23 H 1.879881 0.966414 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.937830 -1.553345 -1.733941 2 6 0 1.023924 -1.817382 -0.681312 3 1 0 0.326133 -2.627611 -0.477983 4 1 0 2.033130 -2.183102 -0.487106 5 6 0 0.727262 -0.625725 0.216660 6 6 0 -0.601697 0.053002 -0.168879 7 1 0 -0.499350 0.464341 -1.178526 8 6 0 -1.784991 -0.841745 -0.109866 9 1 0 -1.737211 -1.762318 0.455725 10 6 0 -3.097430 -0.369553 -0.610083 11 1 0 -2.983508 0.232309 -1.514168 12 1 0 -3.592055 0.273209 0.127633 13 1 0 -3.769454 -1.200475 -0.822757 14 6 0 0.774169 -1.004739 1.689467 15 1 0 0.003273 -1.740124 1.912673 16 1 0 0.605272 -0.131513 2.315437 17 1 0 1.743374 -1.438503 1.931406 18 8 0 1.791513 0.350152 0.129151 19 8 0 1.983651 0.752965 -1.225581 20 1 0 2.811580 0.311387 -1.438154 21 8 0 -0.880009 1.162550 0.700594 22 8 0 -0.246135 2.337027 0.205096 23 1 0 0.681405 2.171049 0.419754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5969025 1.0767375 0.8663905 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 617.0450111028 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 = 617.0294000552 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p014.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 = 0.7549 S= 0.5024 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) = -537.156378876 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.15039419D+03 **** Warning!!: The largest beta MO coefficient is 0.12565517D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.18D+01 1.44D+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= 1.01D+01 3.42D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.28D-01 1.45D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-02 1.39D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.65D-04 9.76D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.58D-06 7.35D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.62D-08 6.82D-06. 54 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.74D-10 8.24D-07. 7 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.84D-12 8.34D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.65D-14 8.32D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 4.55D-15 3.59D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.83D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 552 with 72 vectors. Isotropic polarizability for W= 0.000000 95.33 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 -- -19.32552 -19.32114 -19.30248 -19.29070 -10.35983 Alpha occ. eigenvalues -- -10.34085 -10.30648 -10.28807 -10.28351 -10.28145 Alpha occ. eigenvalues -- -1.24848 -1.22082 -1.03673 -1.00419 -0.89814 Alpha occ. eigenvalues -- -0.86967 -0.80525 -0.78577 -0.70432 -0.66840 Alpha occ. eigenvalues -- -0.63392 -0.62455 -0.58346 -0.57305 -0.55175 Alpha occ. eigenvalues -- -0.54418 -0.53021 -0.49939 -0.49820 -0.49184 Alpha occ. eigenvalues -- -0.48701 -0.47509 -0.47074 -0.45292 -0.44402 Alpha occ. eigenvalues -- -0.42790 -0.40709 -0.38651 -0.36518 -0.34411 Alpha occ. eigenvalues -- -0.28852 Alpha virt. eigenvalues -- 0.02470 0.03169 0.03468 0.04117 0.05082 Alpha virt. eigenvalues -- 0.05222 0.05638 0.05986 0.06169 0.07422 Alpha virt. eigenvalues -- 0.07701 0.07839 0.08305 0.09505 0.09974 Alpha virt. eigenvalues -- 0.10748 0.11335 0.11484 0.11775 0.12111 Alpha virt. eigenvalues -- 0.12494 0.12653 0.13475 0.13754 0.14175 Alpha virt. eigenvalues -- 0.14368 0.14622 0.15155 0.15485 0.15947 Alpha virt. eigenvalues -- 0.16520 0.17040 0.17724 0.17955 0.18503 Alpha virt. eigenvalues -- 0.19077 0.19764 0.20267 0.20607 0.21079 Alpha virt. eigenvalues -- 0.21854 0.22020 0.22079 0.22792 0.23040 Alpha virt. eigenvalues -- 0.23892 0.24056 0.24577 0.25025 0.25996 Alpha virt. eigenvalues -- 0.26124 0.26347 0.26780 0.26922 0.27805 Alpha virt. eigenvalues -- 0.28069 0.28479 0.29040 0.29652 0.30038 Alpha virt. eigenvalues -- 0.30099 0.30796 0.31507 0.31766 0.32353 Alpha virt. eigenvalues -- 0.32858 0.33019 0.33350 0.34128 0.34725 Alpha virt. eigenvalues -- 0.34797 0.35314 0.35599 0.36527 0.37013 Alpha virt. eigenvalues -- 0.37247 0.37416 0.38084 0.38607 0.39143 Alpha virt. eigenvalues -- 0.39342 0.39932 0.40789 0.40826 0.41229 Alpha virt. eigenvalues -- 0.41585 0.41763 0.41879 0.42177 0.43054 Alpha virt. eigenvalues -- 0.43838 0.44215 0.44878 0.44930 0.45073 Alpha virt. eigenvalues -- 0.45355 0.45895 0.46414 0.46685 0.47412 Alpha virt. eigenvalues -- 0.47668 0.48434 0.48569 0.48839 0.49260 Alpha virt. eigenvalues -- 0.49466 0.49935 0.50855 0.51018 0.51776 Alpha virt. eigenvalues -- 0.52153 0.52321 0.52921 0.53004 0.53808 Alpha virt. eigenvalues -- 0.54192 0.54365 0.55297 0.55522 0.56411 Alpha virt. eigenvalues -- 0.56909 0.57075 0.57602 0.58293 0.58476 Alpha virt. eigenvalues -- 0.58952 0.59797 0.60586 0.61486 0.61972 Alpha virt. eigenvalues -- 0.62237 0.62460 0.63305 0.64173 0.64698 Alpha virt. eigenvalues -- 0.65352 0.65853 0.66963 0.67266 0.67574 Alpha virt. eigenvalues -- 0.68636 0.69230 0.69673 0.70881 0.71385 Alpha virt. eigenvalues -- 0.71882 0.73173 0.73710 0.74698 0.75069 Alpha virt. eigenvalues -- 0.75455 0.75535 0.76634 0.77035 0.77520 Alpha virt. eigenvalues -- 0.77704 0.78583 0.79216 0.80262 0.80353 Alpha virt. eigenvalues -- 0.81153 0.81886 0.82738 0.83288 0.83353 Alpha virt. eigenvalues -- 0.83875 0.84816 0.85421 0.86202 0.86262 Alpha virt. eigenvalues -- 0.86905 0.87317 0.87712 0.88627 0.89159 Alpha virt. eigenvalues -- 0.89396 0.89787 0.90270 0.91490 0.91577 Alpha virt. eigenvalues -- 0.91835 0.92313 0.92905 0.93666 0.94138 Alpha virt. eigenvalues -- 0.94276 0.95088 0.95824 0.96244 0.96933 Alpha virt. eigenvalues -- 0.97452 0.97969 0.98691 0.99246 1.00064 Alpha virt. eigenvalues -- 1.00806 1.01144 1.01711 1.02970 1.03382 Alpha virt. eigenvalues -- 1.03783 1.04105 1.04481 1.04912 1.05482 Alpha virt. eigenvalues -- 1.06125 1.07072 1.07718 1.08235 1.08688 Alpha virt. eigenvalues -- 1.09070 1.09732 1.10992 1.11263 1.12054 Alpha virt. eigenvalues -- 1.12286 1.13090 1.13809 1.14301 1.14797 Alpha virt. eigenvalues -- 1.15254 1.15766 1.16246 1.16886 1.17328 Alpha virt. eigenvalues -- 1.17922 1.19297 1.19706 1.20610 1.21267 Alpha virt. eigenvalues -- 1.21858 1.22310 1.23396 1.23733 1.24483 Alpha virt. eigenvalues -- 1.24943 1.25553 1.26263 1.26468 1.27366 Alpha virt. eigenvalues -- 1.28282 1.28803 1.29027 1.30504 1.30985 Alpha virt. eigenvalues -- 1.31949 1.33075 1.33357 1.34508 1.34817 Alpha virt. eigenvalues -- 1.35978 1.36704 1.37166 1.37936 1.38306 Alpha virt. eigenvalues -- 1.38971 1.39276 1.39910 1.40931 1.41445 Alpha virt. eigenvalues -- 1.42036 1.42747 1.43978 1.44354 1.45482 Alpha virt. eigenvalues -- 1.45924 1.46531 1.47066 1.47591 1.48263 Alpha virt. eigenvalues -- 1.49404 1.50287 1.50902 1.51382 1.51985 Alpha virt. eigenvalues -- 1.52304 1.52695 1.53419 1.54163 1.55466 Alpha virt. eigenvalues -- 1.55909 1.56679 1.57457 1.57701 1.58674 Alpha virt. eigenvalues -- 1.59248 1.59327 1.60034 1.60589 1.61079 Alpha virt. eigenvalues -- 1.61752 1.62484 1.63529 1.63753 1.64250 Alpha virt. eigenvalues -- 1.65057 1.65683 1.67535 1.67804 1.68333 Alpha virt. eigenvalues -- 1.68703 1.69057 1.69674 1.70506 1.71814 Alpha virt. eigenvalues -- 1.72250 1.73072 1.74154 1.74886 1.75078 Alpha virt. eigenvalues -- 1.75552 1.76830 1.77364 1.78209 1.78567 Alpha virt. eigenvalues -- 1.79029 1.79846 1.80305 1.81746 1.82030 Alpha virt. eigenvalues -- 1.82930 1.84169 1.84815 1.85292 1.85690 Alpha virt. eigenvalues -- 1.86386 1.87156 1.88354 1.89012 1.89865 Alpha virt. eigenvalues -- 1.90293 1.91810 1.91839 1.92603 1.92968 Alpha virt. eigenvalues -- 1.94267 1.95634 1.96406 1.96860 1.97843 Alpha virt. eigenvalues -- 1.99570 2.00323 2.01111 2.02223 2.03237 Alpha virt. eigenvalues -- 2.03706 2.04364 2.04982 2.06804 2.07102 Alpha virt. eigenvalues -- 2.07527 2.09336 2.10510 2.10733 2.11514 Alpha virt. eigenvalues -- 2.13019 2.14275 2.14987 2.16741 2.17263 Alpha virt. eigenvalues -- 2.17656 2.17813 2.18487 2.19320 2.19652 Alpha virt. eigenvalues -- 2.21045 2.22445 2.22794 2.23939 2.25060 Alpha virt. eigenvalues -- 2.26182 2.27610 2.28392 2.28874 2.29853 Alpha virt. eigenvalues -- 2.31006 2.32540 2.33049 2.34327 2.35082 Alpha virt. eigenvalues -- 2.35695 2.37002 2.37691 2.39374 2.41537 Alpha virt. eigenvalues -- 2.41672 2.42573 2.42773 2.44375 2.44949 Alpha virt. eigenvalues -- 2.48262 2.48645 2.49186 2.51044 2.52117 Alpha virt. eigenvalues -- 2.54459 2.56448 2.58106 2.59009 2.61002 Alpha virt. eigenvalues -- 2.61847 2.62646 2.64052 2.65715 2.67176 Alpha virt. eigenvalues -- 2.70326 2.71962 2.73094 2.73625 2.74162 Alpha virt. eigenvalues -- 2.75862 2.78361 2.78997 2.82641 2.83217 Alpha virt. eigenvalues -- 2.84309 2.86602 2.87203 2.89660 2.90707 Alpha virt. eigenvalues -- 2.92387 2.93231 2.94618 2.97106 2.98429 Alpha virt. eigenvalues -- 3.00772 3.02363 3.03160 3.06372 3.07529 Alpha virt. eigenvalues -- 3.08273 3.11337 3.12170 3.13553 3.17941 Alpha virt. eigenvalues -- 3.18898 3.19873 3.20276 3.21135 3.23134 Alpha virt. eigenvalues -- 3.23898 3.24328 3.25635 3.27668 3.28542 Alpha virt. eigenvalues -- 3.30616 3.31857 3.32725 3.34929 3.35735 Alpha virt. eigenvalues -- 3.38196 3.39997 3.40182 3.40987 3.43024 Alpha virt. eigenvalues -- 3.44660 3.45511 3.45989 3.47897 3.48214 Alpha virt. eigenvalues -- 3.49612 3.49990 3.51028 3.51938 3.52300 Alpha virt. eigenvalues -- 3.55464 3.55618 3.56788 3.57891 3.58407 Alpha virt. eigenvalues -- 3.59169 3.59605 3.63453 3.63606 3.64402 Alpha virt. eigenvalues -- 3.65651 3.65763 3.67337 3.69315 3.69764 Alpha virt. eigenvalues -- 3.70893 3.71471 3.72179 3.74795 3.76028 Alpha virt. eigenvalues -- 3.77113 3.78034 3.78581 3.79059 3.79358 Alpha virt. eigenvalues -- 3.81667 3.82641 3.83307 3.84726 3.85560 Alpha virt. eigenvalues -- 3.86536 3.87835 3.88443 3.90622 3.91728 Alpha virt. eigenvalues -- 3.91997 3.92881 3.93505 3.95283 3.97073 Alpha virt. eigenvalues -- 3.97776 3.98021 3.99137 4.00929 4.02073 Alpha virt. eigenvalues -- 4.03757 4.04278 4.06117 4.07475 4.08442 Alpha virt. eigenvalues -- 4.09252 4.10086 4.10696 4.11565 4.13707 Alpha virt. eigenvalues -- 4.14286 4.15373 4.16639 4.17034 4.18485 Alpha virt. eigenvalues -- 4.19875 4.21225 4.21722 4.23333 4.23884 Alpha virt. eigenvalues -- 4.25382 4.26770 4.28136 4.30139 4.30812 Alpha virt. eigenvalues -- 4.32577 4.33628 4.35564 4.36023 4.36917 Alpha virt. eigenvalues -- 4.37226 4.39612 4.41019 4.42696 4.44583 Alpha virt. eigenvalues -- 4.45329 4.46242 4.47661 4.48288 4.49497 Alpha virt. eigenvalues -- 4.51620 4.52801 4.54338 4.54750 4.56772 Alpha virt. eigenvalues -- 4.57258 4.59122 4.60149 4.61549 4.62605 Alpha virt. eigenvalues -- 4.62935 4.64253 4.64909 4.65868 4.67786 Alpha virt. eigenvalues -- 4.68604 4.69491 4.70243 4.70786 4.73460 Alpha virt. eigenvalues -- 4.74941 4.76952 4.77255 4.78425 4.79981 Alpha virt. eigenvalues -- 4.81474 4.82924 4.85293 4.88172 4.88721 Alpha virt. eigenvalues -- 4.90550 4.91100 4.92009 4.94770 4.95211 Alpha virt. eigenvalues -- 4.96725 4.99186 5.01544 5.02894 5.04141 Alpha virt. eigenvalues -- 5.04363 5.05121 5.06803 5.08142 5.10038 Alpha virt. eigenvalues -- 5.12686 5.13087 5.14884 5.15091 5.16729 Alpha virt. eigenvalues -- 5.17689 5.19239 5.20878 5.22286 5.23114 Alpha virt. eigenvalues -- 5.24374 5.25765 5.27014 5.27383 5.28441 Alpha virt. eigenvalues -- 5.29820 5.31858 5.33379 5.33821 5.34675 Alpha virt. eigenvalues -- 5.37342 5.38560 5.42125 5.44254 5.45203 Alpha virt. eigenvalues -- 5.46118 5.48467 5.50401 5.50735 5.54491 Alpha virt. eigenvalues -- 5.55540 5.57810 5.60543 5.62303 5.63521 Alpha virt. eigenvalues -- 5.70549 5.71811 5.72915 5.79271 5.82045 Alpha virt. eigenvalues -- 5.84611 5.87257 5.89108 5.91135 5.91824 Alpha virt. eigenvalues -- 5.95052 5.96475 5.97862 5.99517 6.01907 Alpha virt. eigenvalues -- 6.05569 6.06860 6.08035 6.09935 6.18334 Alpha virt. eigenvalues -- 6.19105 6.23012 6.31835 6.35079 6.39477 Alpha virt. eigenvalues -- 6.41363 6.42309 6.48261 6.50561 6.51103 Alpha virt. eigenvalues -- 6.52892 6.57136 6.58804 6.60372 6.63204 Alpha virt. eigenvalues -- 6.64528 6.66498 6.68292 6.71313 6.72558 Alpha virt. eigenvalues -- 6.78161 6.78582 6.78802 6.82231 6.84694 Alpha virt. eigenvalues -- 6.85503 6.93905 6.94221 6.96088 6.98843 Alpha virt. eigenvalues -- 7.01524 7.02029 7.05034 7.05627 7.06101 Alpha virt. eigenvalues -- 7.09895 7.13148 7.13935 7.15000 7.19812 Alpha virt. eigenvalues -- 7.21939 7.24749 7.29967 7.36422 7.42438 Alpha virt. eigenvalues -- 7.45867 7.49313 7.55705 7.66928 7.72170 Alpha virt. eigenvalues -- 7.77447 7.79590 7.85858 7.92681 8.22159 Alpha virt. eigenvalues -- 8.26540 8.38672 8.42251 15.26048 15.69015 Alpha virt. eigenvalues -- 15.74650 16.08937 16.70748 17.28292 17.87975 Alpha virt. eigenvalues -- 18.24558 19.05111 19.98645 Beta occ. eigenvalues -- -19.32555 -19.32113 -19.30106 -19.29039 -10.35981 Beta occ. eigenvalues -- -10.34165 -10.29549 -10.28799 -10.28349 -10.28213 Beta occ. eigenvalues -- -1.24838 -1.21852 -1.03630 -1.00050 -0.89220 Beta occ. eigenvalues -- -0.85603 -0.80498 -0.78313 -0.69390 -0.65938 Beta occ. eigenvalues -- -0.63132 -0.62111 -0.58077 -0.57069 -0.55129 Beta occ. eigenvalues -- -0.54004 -0.52442 -0.49723 -0.49100 -0.48618 Beta occ. eigenvalues -- -0.48229 -0.47455 -0.46718 -0.45162 -0.44153 Beta occ. eigenvalues -- -0.42426 -0.40628 -0.38623 -0.36312 -0.34112 Beta virt. eigenvalues -- -0.00048 0.02523 0.03336 0.03598 0.04260 Beta virt. eigenvalues -- 0.05240 0.05360 0.05908 0.06101 0.06264 Beta virt. eigenvalues -- 0.07669 0.07836 0.07954 0.08383 0.09584 Beta virt. eigenvalues -- 0.10027 0.10796 0.11467 0.11642 0.11892 Beta virt. eigenvalues -- 0.12225 0.12641 0.12915 0.13583 0.14150 Beta virt. eigenvalues -- 0.14297 0.14493 0.14807 0.15223 0.15588 Beta virt. eigenvalues -- 0.16293 0.16716 0.17128 0.17812 0.18255 Beta virt. eigenvalues -- 0.18564 0.19156 0.19844 0.20411 0.20729 Beta virt. eigenvalues -- 0.21175 0.21984 0.22128 0.22244 0.23011 Beta virt. eigenvalues -- 0.23181 0.24000 0.24146 0.24757 0.25221 Beta virt. eigenvalues -- 0.26085 0.26268 0.26451 0.26891 0.27042 Beta virt. eigenvalues -- 0.27975 0.28241 0.28591 0.29148 0.29762 Beta virt. eigenvalues -- 0.30143 0.30280 0.31198 0.31550 0.31798 Beta virt. eigenvalues -- 0.32412 0.32952 0.33157 0.33397 0.34271 Beta virt. eigenvalues -- 0.34889 0.34972 0.35700 0.35719 0.36648 Beta virt. eigenvalues -- 0.37155 0.37303 0.37663 0.38112 0.38695 Beta virt. eigenvalues -- 0.39235 0.39402 0.40208 0.40850 0.40872 Beta virt. eigenvalues -- 0.41306 0.41713 0.41953 0.42022 0.42526 Beta virt. eigenvalues -- 0.43095 0.43881 0.44315 0.44892 0.45105 Beta virt. eigenvalues -- 0.45246 0.45526 0.45929 0.46439 0.46858 Beta virt. eigenvalues -- 0.47514 0.47713 0.48486 0.48662 0.49050 Beta virt. eigenvalues -- 0.49297 0.49699 0.50035 0.50901 0.51072 Beta virt. eigenvalues -- 0.51825 0.52192 0.52449 0.52975 0.53022 Beta virt. eigenvalues -- 0.53881 0.54290 0.54453 0.55324 0.55527 Beta virt. eigenvalues -- 0.56421 0.57027 0.57259 0.57705 0.58452 Beta virt. eigenvalues -- 0.58606 0.59080 0.59801 0.60625 0.61528 Beta virt. eigenvalues -- 0.62045 0.62277 0.62469 0.63270 0.64180 Beta virt. eigenvalues -- 0.64800 0.65581 0.65953 0.66991 0.67327 Beta virt. eigenvalues -- 0.67474 0.68656 0.69229 0.69766 0.70900 Beta virt. eigenvalues -- 0.71351 0.71902 0.73234 0.73722 0.74729 Beta virt. eigenvalues -- 0.75088 0.75475 0.75616 0.76650 0.77033 Beta virt. eigenvalues -- 0.77560 0.77886 0.78793 0.79312 0.80240 Beta virt. eigenvalues -- 0.80477 0.81144 0.81898 0.82855 0.83279 Beta virt. eigenvalues -- 0.83525 0.83954 0.84815 0.85461 0.86352 Beta virt. eigenvalues -- 0.86377 0.86888 0.87333 0.87761 0.88755 Beta virt. eigenvalues -- 0.89235 0.89501 0.89800 0.90323 0.91533 Beta virt. eigenvalues -- 0.91660 0.91839 0.92488 0.92969 0.93722 Beta virt. eigenvalues -- 0.94236 0.94373 0.95139 0.95870 0.96254 Beta virt. eigenvalues -- 0.96954 0.97642 0.97996 0.98844 0.99234 Beta virt. eigenvalues -- 1.00053 1.00879 1.01164 1.01714 1.02998 Beta virt. eigenvalues -- 1.03390 1.03797 1.04111 1.04498 1.04977 Beta virt. eigenvalues -- 1.05549 1.06209 1.07035 1.07693 1.08316 Beta virt. eigenvalues -- 1.08817 1.09049 1.09793 1.10994 1.11400 Beta virt. eigenvalues -- 1.12060 1.12307 1.13140 1.13856 1.14312 Beta virt. eigenvalues -- 1.14845 1.15271 1.15811 1.16385 1.16869 Beta virt. eigenvalues -- 1.17429 1.17946 1.19256 1.19714 1.20633 Beta virt. eigenvalues -- 1.21299 1.21828 1.22366 1.23379 1.23704 Beta virt. eigenvalues -- 1.24456 1.24944 1.25588 1.26302 1.26448 Beta virt. eigenvalues -- 1.27348 1.28280 1.28774 1.29185 1.30522 Beta virt. eigenvalues -- 1.30936 1.32100 1.33129 1.33391 1.34476 Beta virt. eigenvalues -- 1.34927 1.36011 1.36759 1.37264 1.37990 Beta virt. eigenvalues -- 1.38416 1.38999 1.39271 1.39924 1.41073 Beta virt. eigenvalues -- 1.41427 1.42035 1.42832 1.44023 1.44349 Beta virt. eigenvalues -- 1.45516 1.45971 1.46529 1.47126 1.47596 Beta virt. eigenvalues -- 1.48312 1.49403 1.50277 1.51054 1.51390 Beta virt. eigenvalues -- 1.52065 1.52373 1.52936 1.53521 1.54217 Beta virt. eigenvalues -- 1.55605 1.56051 1.56825 1.57478 1.57797 Beta virt. eigenvalues -- 1.58741 1.59294 1.59433 1.60154 1.60670 Beta virt. eigenvalues -- 1.61149 1.61914 1.62581 1.63668 1.63853 Beta virt. eigenvalues -- 1.64378 1.65262 1.65748 1.67699 1.67954 Beta virt. eigenvalues -- 1.68328 1.68821 1.69154 1.69896 1.70560 Beta virt. eigenvalues -- 1.71878 1.72272 1.73084 1.74269 1.74912 Beta virt. eigenvalues -- 1.75199 1.75606 1.77159 1.77582 1.78297 Beta virt. eigenvalues -- 1.78632 1.79152 1.80079 1.80478 1.81901 Beta virt. eigenvalues -- 1.82118 1.82982 1.84305 1.84851 1.85370 Beta virt. eigenvalues -- 1.85732 1.86549 1.87335 1.88569 1.89173 Beta virt. eigenvalues -- 1.89964 1.90355 1.91845 1.92041 1.92681 Beta virt. eigenvalues -- 1.93167 1.94527 1.95675 1.96506 1.97027 Beta virt. eigenvalues -- 1.98020 1.99734 2.00382 2.01116 2.02406 Beta virt. eigenvalues -- 2.03347 2.03786 2.04552 2.05133 2.06904 Beta virt. eigenvalues -- 2.07369 2.07838 2.09407 2.10681 2.10900 Beta virt. eigenvalues -- 2.11683 2.13138 2.14453 2.15158 2.16804 Beta virt. eigenvalues -- 2.17279 2.17732 2.17908 2.18632 2.19654 Beta virt. eigenvalues -- 2.19739 2.21077 2.22684 2.22952 2.24098 Beta virt. eigenvalues -- 2.25136 2.26227 2.27643 2.28468 2.29086 Beta virt. eigenvalues -- 2.29912 2.31111 2.32748 2.33108 2.34502 Beta virt. eigenvalues -- 2.35176 2.35881 2.37193 2.37864 2.39469 Beta virt. eigenvalues -- 2.41669 2.41800 2.42732 2.42982 2.44504 Beta virt. eigenvalues -- 2.45071 2.48356 2.48894 2.49505 2.51063 Beta virt. eigenvalues -- 2.52252 2.54588 2.56586 2.58284 2.59103 Beta virt. eigenvalues -- 2.61042 2.61940 2.62826 2.64207 2.65840 Beta virt. eigenvalues -- 2.67344 2.70351 2.72045 2.73202 2.73797 Beta virt. eigenvalues -- 2.74263 2.75938 2.78481 2.79327 2.82833 Beta virt. eigenvalues -- 2.83356 2.84412 2.86751 2.87682 2.89797 Beta virt. eigenvalues -- 2.91066 2.92456 2.93316 2.94802 2.97225 Beta virt. eigenvalues -- 2.98875 3.00852 3.02561 3.03382 3.06630 Beta virt. eigenvalues -- 3.07954 3.08709 3.11696 3.12391 3.13904 Beta virt. eigenvalues -- 3.18339 3.19080 3.20144 3.20812 3.21894 Beta virt. eigenvalues -- 3.23366 3.24249 3.24907 3.26347 3.27912 Beta virt. eigenvalues -- 3.28670 3.31028 3.32339 3.33097 3.35516 Beta virt. eigenvalues -- 3.36089 3.38760 3.40511 3.40918 3.41244 Beta virt. eigenvalues -- 3.43542 3.45077 3.45712 3.46213 3.48086 Beta virt. eigenvalues -- 3.48475 3.49849 3.50293 3.51231 3.52289 Beta virt. eigenvalues -- 3.52602 3.55721 3.56280 3.57247 3.58251 Beta virt. eigenvalues -- 3.58845 3.59612 3.60210 3.63705 3.64139 Beta virt. eigenvalues -- 3.64684 3.65935 3.66013 3.67529 3.69474 Beta virt. eigenvalues -- 3.69886 3.71093 3.71995 3.72564 3.75133 Beta virt. eigenvalues -- 3.76379 3.77286 3.78505 3.79116 3.79765 Beta virt. eigenvalues -- 3.79880 3.82085 3.83048 3.83993 3.84984 Beta virt. eigenvalues -- 3.85833 3.87230 3.88554 3.89026 3.90882 Beta virt. eigenvalues -- 3.92040 3.92331 3.93195 3.93741 3.95539 Beta virt. eigenvalues -- 3.97485 3.97953 3.98365 3.99621 4.01260 Beta virt. eigenvalues -- 4.02394 4.03980 4.04692 4.06308 4.07654 Beta virt. eigenvalues -- 4.08733 4.09397 4.10235 4.11125 4.11857 Beta virt. eigenvalues -- 4.14014 4.14601 4.15539 4.17088 4.17373 Beta virt. eigenvalues -- 4.18938 4.20127 4.21722 4.21915 4.23829 Beta virt. eigenvalues -- 4.24325 4.25556 4.27177 4.28270 4.30325 Beta virt. eigenvalues -- 4.31029 4.32784 4.33989 4.35796 4.36345 Beta virt. eigenvalues -- 4.37104 4.37802 4.39928 4.41531 4.42957 Beta virt. eigenvalues -- 4.44952 4.45453 4.46457 4.48126 4.48556 Beta virt. eigenvalues -- 4.49782 4.51772 4.52965 4.54570 4.54957 Beta virt. eigenvalues -- 4.57003 4.57677 4.59268 4.60364 4.61718 Beta virt. eigenvalues -- 4.62772 4.63089 4.64438 4.65206 4.65950 Beta virt. eigenvalues -- 4.68159 4.68816 4.69774 4.70545 4.70952 Beta virt. eigenvalues -- 4.73732 4.75073 4.77113 4.77433 4.78532 Beta virt. eigenvalues -- 4.80067 4.81654 4.83131 4.85493 4.88370 Beta virt. eigenvalues -- 4.88853 4.90725 4.91415 4.92220 4.95001 Beta virt. eigenvalues -- 4.95382 4.96924 4.99502 5.01733 5.03132 Beta virt. eigenvalues -- 5.04451 5.04762 5.05411 5.07047 5.08341 Beta virt. eigenvalues -- 5.10409 5.12847 5.13610 5.14978 5.15154 Beta virt. eigenvalues -- 5.16964 5.17804 5.19422 5.21460 5.22410 Beta virt. eigenvalues -- 5.23240 5.24667 5.25890 5.27125 5.27608 Beta virt. eigenvalues -- 5.28691 5.29969 5.31983 5.33436 5.33946 Beta virt. eigenvalues -- 5.34921 5.37450 5.38771 5.42271 5.44363 Beta virt. eigenvalues -- 5.45332 5.46298 5.48779 5.50585 5.51028 Beta virt. eigenvalues -- 5.54642 5.55686 5.58033 5.60610 5.62447 Beta virt. eigenvalues -- 5.63637 5.70659 5.72024 5.73089 5.79507 Beta virt. eigenvalues -- 5.82444 5.84851 5.87467 5.89399 5.91194 Beta virt. eigenvalues -- 5.91934 5.95223 5.96551 5.98010 5.99866 Beta virt. eigenvalues -- 6.02136 6.05706 6.07064 6.08220 6.10063 Beta virt. eigenvalues -- 6.18454 6.19188 6.23027 6.31995 6.35189 Beta virt. eigenvalues -- 6.39702 6.41428 6.42433 6.48301 6.50732 Beta virt. eigenvalues -- 6.51137 6.53082 6.57250 6.58902 6.60437 Beta virt. eigenvalues -- 6.63245 6.64592 6.66596 6.68305 6.71349 Beta virt. eigenvalues -- 6.72616 6.78189 6.78672 6.78962 6.82259 Beta virt. eigenvalues -- 6.84712 6.85648 6.93928 6.94268 6.96140 Beta virt. eigenvalues -- 6.98956 7.01552 7.02106 7.05061 7.05733 Beta virt. eigenvalues -- 7.06120 7.10036 7.13296 7.14048 7.15053 Beta virt. eigenvalues -- 7.19887 7.22064 7.24790 7.30070 7.36442 Beta virt. eigenvalues -- 7.42532 7.45984 7.49612 7.55729 7.66989 Beta virt. eigenvalues -- 7.72264 7.77516 7.79690 7.86025 7.92751 Beta virt. eigenvalues -- 8.22294 8.26556 8.38801 8.42253 15.26336 Beta virt. eigenvalues -- 15.69025 15.74734 16.08934 16.72165 17.28295 Beta virt. eigenvalues -- 17.87985 18.24565 19.05302 19.98913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409941 0.417055 -0.016846 -0.043369 -0.040463 -0.028733 2 C 0.417055 7.037066 0.448279 0.462994 -0.585022 0.073004 3 H -0.016846 0.448279 0.464558 -0.009171 -0.099392 0.008169 4 H -0.043369 0.462994 -0.009171 0.510373 -0.108582 0.016258 5 C -0.040463 -0.585022 -0.099392 -0.108582 7.291589 -0.692377 6 C -0.028733 0.073004 0.008169 0.016258 -0.692377 6.821990 7 H -0.023890 -0.060928 0.011303 -0.004946 -0.137303 0.341240 8 C -0.026677 -0.060014 -0.028125 0.030829 -0.054418 -0.967758 9 H -0.000316 -0.014888 -0.028829 0.002803 0.149068 -0.080955 10 C -0.002221 -0.016064 0.005060 -0.001730 -0.103021 0.092343 11 H 0.000514 -0.000816 0.000185 0.000034 0.010809 -0.014948 12 H 0.000134 -0.001193 -0.000051 -0.000052 -0.005618 0.010589 13 H 0.000084 0.002390 0.000185 -0.000239 -0.004981 -0.034226 14 C 0.028693 -0.131738 -0.023086 -0.034326 -0.738493 -0.308453 15 H -0.004161 -0.037584 0.010382 0.001191 -0.177245 0.026526 16 H 0.003790 0.023948 0.003263 -0.004715 -0.032315 -0.119222 17 H 0.005367 -0.042455 -0.007441 -0.022294 -0.098069 -0.010491 18 O -0.003739 -0.009876 0.000185 -0.019615 -0.563535 0.092498 19 O 0.028778 -0.030549 -0.006707 0.000480 -0.137080 0.053218 20 H 0.004889 0.001758 0.001590 0.000312 -0.008874 0.021037 21 O 0.003884 0.004178 0.000921 -0.002636 0.017875 -0.150630 22 O -0.001800 -0.006435 -0.000141 0.001070 -0.008941 -0.061286 23 H -0.000702 0.004932 0.000266 0.000651 -0.059217 0.016392 7 8 9 10 11 12 1 H -0.023890 -0.026677 -0.000316 -0.002221 0.000514 0.000134 2 C -0.060928 -0.060014 -0.014888 -0.016064 -0.000816 -0.001193 3 H 0.011303 -0.028125 -0.028829 0.005060 0.000185 -0.000051 4 H -0.004946 0.030829 0.002803 -0.001730 0.000034 -0.000052 5 C -0.137303 -0.054418 0.149068 -0.103021 0.010809 -0.005618 6 C 0.341240 -0.967758 -0.080955 0.092343 -0.014948 0.010589 7 H 0.962708 -0.428307 -0.000420 0.036980 0.005561 -0.004762 8 C -0.428307 8.452646 0.165000 -0.303287 -0.010466 -0.039823 9 H -0.000420 0.165000 0.764027 -0.127111 0.000950 -0.011058 10 C 0.036980 -0.303287 -0.127111 6.298074 0.382682 0.401584 11 H 0.005561 -0.010466 0.000950 0.382682 0.355327 0.015784 12 H -0.004762 -0.039823 -0.011058 0.401584 0.015784 0.343352 13 H -0.012526 0.029774 -0.018484 0.379354 -0.016653 -0.007030 14 C 0.043631 -0.029706 -0.046845 0.001400 0.000638 0.001284 15 H 0.019238 -0.000583 -0.016781 0.008058 0.000041 0.000813 16 H -0.000695 -0.020941 -0.004708 0.000717 0.000448 -0.000012 17 H -0.003592 -0.002233 0.000158 -0.001281 0.000021 -0.000104 18 O 0.068233 -0.007748 -0.006126 0.010680 -0.001091 0.000351 19 O -0.051401 0.007758 -0.001496 -0.005510 0.000107 -0.000273 20 H 0.003067 -0.001834 -0.000640 0.000309 -0.000157 0.000077 21 O -0.125031 -0.013852 -0.014332 0.003136 -0.007123 0.009445 22 O 0.020668 -0.023796 0.003391 0.011266 0.000483 -0.001694 23 H -0.019187 0.025213 0.001210 -0.006137 -0.000587 -0.000595 13 14 15 16 17 18 1 H 0.000084 0.028693 -0.004161 0.003790 0.005367 -0.003739 2 C 0.002390 -0.131738 -0.037584 0.023948 -0.042455 -0.009876 3 H 0.000185 -0.023086 0.010382 0.003263 -0.007441 0.000185 4 H -0.000239 -0.034326 0.001191 -0.004715 -0.022294 -0.019615 5 C -0.004981 -0.738493 -0.177245 -0.032315 -0.098069 -0.563535 6 C -0.034226 -0.308453 0.026526 -0.119222 -0.010491 0.092498 7 H -0.012526 0.043631 0.019238 -0.000695 -0.003592 0.068233 8 C 0.029774 -0.029706 -0.000583 -0.020941 -0.002233 -0.007748 9 H -0.018484 -0.046845 -0.016781 -0.004708 0.000158 -0.006126 10 C 0.379354 0.001400 0.008058 0.000717 -0.001281 0.010680 11 H -0.016653 0.000638 0.000041 0.000448 0.000021 -0.001091 12 H -0.007030 0.001284 0.000813 -0.000012 -0.000104 0.000351 13 H 0.396684 -0.000931 -0.000734 0.000035 0.000103 -0.000046 14 C -0.000931 7.153848 0.396812 0.453476 0.511715 0.060671 15 H -0.000734 0.396812 0.493455 -0.024207 -0.032244 0.011950 16 H 0.000035 0.453476 -0.024207 0.414425 0.012083 0.002359 17 H 0.000103 0.511715 -0.032244 0.012083 0.442415 0.029305 18 O -0.000046 0.060671 0.011950 0.002359 0.029305 9.099053 19 O 0.000152 0.019646 0.002447 -0.004829 0.000354 -0.205256 20 H 0.000059 -0.005063 0.000636 -0.000019 -0.001411 0.011953 21 O 0.007285 0.070587 0.014462 0.021492 0.000926 0.010489 22 O -0.000897 -0.005806 0.001151 0.000888 -0.000992 -0.013390 23 H 0.000029 -0.003413 -0.002749 0.005171 0.000990 0.007108 19 20 21 22 23 1 H 0.028778 0.004889 0.003884 -0.001800 -0.000702 2 C -0.030549 0.001758 0.004178 -0.006435 0.004932 3 H -0.006707 0.001590 0.000921 -0.000141 0.000266 4 H 0.000480 0.000312 -0.002636 0.001070 0.000651 5 C -0.137080 -0.008874 0.017875 -0.008941 -0.059217 6 C 0.053218 0.021037 -0.150630 -0.061286 0.016392 7 H -0.051401 0.003067 -0.125031 0.020668 -0.019187 8 C 0.007758 -0.001834 -0.013852 -0.023796 0.025213 9 H -0.001496 -0.000640 -0.014332 0.003391 0.001210 10 C -0.005510 0.000309 0.003136 0.011266 -0.006137 11 H 0.000107 -0.000157 -0.007123 0.000483 -0.000587 12 H -0.000273 0.000077 0.009445 -0.001694 -0.000595 13 H 0.000152 0.000059 0.007285 -0.000897 0.000029 14 C 0.019646 -0.005063 0.070587 -0.005806 -0.003413 15 H 0.002447 0.000636 0.014462 0.001151 -0.002749 16 H -0.004829 -0.000019 0.021492 0.000888 0.005171 17 H 0.000354 -0.001411 0.000926 -0.000992 0.000990 18 O -0.205256 0.011953 0.010489 -0.013390 0.007108 19 O 8.469558 0.163137 -0.005447 0.008982 0.013145 20 H 0.163137 0.680648 0.000416 -0.001264 -0.003232 21 O -0.005447 0.000416 8.896055 -0.245623 0.027664 22 O 0.008982 -0.001264 -0.245623 8.577290 0.181042 23 H 0.013145 -0.003232 0.027664 0.181042 0.596843 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002025 0.002092 0.001279 -0.002863 -0.002542 0.003492 2 C 0.002092 0.052580 0.021293 -0.026372 -0.025690 0.041675 3 H 0.001279 0.021293 0.014463 -0.013918 -0.011161 0.021122 4 H -0.002863 -0.026372 -0.013918 0.031428 0.004150 -0.016091 5 C -0.002542 -0.025690 -0.011161 0.004150 0.032690 -0.030672 6 C 0.003492 0.041675 0.021122 -0.016091 -0.030672 0.022850 7 H 0.000046 0.004852 0.000762 -0.000703 -0.009873 0.024579 8 C 0.004395 -0.032116 -0.030818 0.018052 0.044112 -0.055531 9 H -0.000040 -0.002407 -0.000071 0.001232 0.006909 0.013035 10 C -0.000789 0.001111 0.001031 -0.000968 -0.004331 0.029947 11 H -0.000013 -0.000640 -0.000257 0.000077 0.000847 0.002474 12 H -0.000007 -0.000123 -0.000254 0.000017 0.000189 -0.001725 13 H -0.000035 0.000692 0.000620 -0.000127 -0.000841 0.005042 14 C -0.001625 -0.023945 -0.011410 0.010786 -0.006567 -0.040817 15 H 0.000132 -0.001047 -0.001408 0.001072 0.002454 -0.000454 16 H -0.000150 -0.000616 -0.000353 0.000201 -0.000928 -0.000309 17 H -0.000125 -0.000211 0.000343 -0.000556 -0.003967 -0.002080 18 O -0.000320 0.001528 0.000968 -0.001337 -0.000032 0.013142 19 O 0.000551 -0.001509 -0.000633 0.000688 0.004828 -0.005752 20 H 0.000155 0.000677 0.000134 -0.000212 -0.001155 0.000647 21 O -0.000295 -0.004350 -0.000699 0.000185 0.010751 -0.050295 22 O 0.000072 0.001140 0.000248 -0.000009 -0.002287 0.014672 23 H 0.000087 0.000558 0.000153 -0.000113 0.000987 0.001313 7 8 9 10 11 12 1 H 0.000046 0.004395 -0.000040 -0.000789 -0.000013 -0.000007 2 C 0.004852 -0.032116 -0.002407 0.001111 -0.000640 -0.000123 3 H 0.000762 -0.030818 -0.000071 0.001031 -0.000257 -0.000254 4 H -0.000703 0.018052 0.001232 -0.000968 0.000077 0.000017 5 C -0.009873 0.044112 0.006909 -0.004331 0.000847 0.000189 6 C 0.024579 -0.055531 0.013035 0.029947 0.002474 -0.001725 7 H 0.042403 -0.049100 -0.000302 -0.000096 0.000888 0.000394 8 C -0.049100 1.334855 -0.040167 -0.089487 -0.009883 -0.010168 9 H -0.000302 -0.040167 -0.102517 0.013451 0.000309 0.001564 10 C -0.000096 -0.089487 0.013451 -0.047377 0.002002 0.018631 11 H 0.000888 -0.009883 0.000309 0.002002 -0.000452 0.001677 12 H 0.000394 -0.010168 0.001564 0.018631 0.001677 0.035156 13 H -0.000399 -0.001774 0.000120 0.005647 0.003527 -0.004743 14 C 0.001843 -0.006698 0.000635 -0.001768 0.000043 0.000504 15 H 0.000309 -0.004046 -0.001309 0.000066 0.000014 0.000243 16 H 0.000445 0.001198 0.000119 -0.000400 -0.000006 0.000090 17 H 0.000064 0.002329 0.000543 -0.000251 -0.000011 -0.000032 18 O -0.000758 -0.006698 -0.001043 0.000612 -0.000185 0.000042 19 O -0.001612 0.001204 0.000140 -0.000080 0.000047 0.000014 20 H 0.000201 -0.000289 -0.000017 0.000020 -0.000004 -0.000001 21 O -0.006186 0.001917 -0.000147 0.004206 0.000723 0.000129 22 O -0.000175 -0.001990 -0.000051 -0.000158 -0.000085 -0.000182 23 H -0.000509 -0.000445 -0.000002 0.000140 -0.000015 -0.000042 13 14 15 16 17 18 1 H -0.000035 -0.001625 0.000132 -0.000150 -0.000125 -0.000320 2 C 0.000692 -0.023945 -0.001047 -0.000616 -0.000211 0.001528 3 H 0.000620 -0.011410 -0.001408 -0.000353 0.000343 0.000968 4 H -0.000127 0.010786 0.001072 0.000201 -0.000556 -0.001337 5 C -0.000841 -0.006567 0.002454 -0.000928 -0.003967 -0.000032 6 C 0.005042 -0.040817 -0.000454 -0.000309 -0.002080 0.013142 7 H -0.000399 0.001843 0.000309 0.000445 0.000064 -0.000758 8 C -0.001774 -0.006698 -0.004046 0.001198 0.002329 -0.006698 9 H 0.000120 0.000635 -0.001309 0.000119 0.000543 -0.001043 10 C 0.005647 -0.001768 0.000066 -0.000400 -0.000251 0.000612 11 H 0.003527 0.000043 0.000014 -0.000006 -0.000011 -0.000185 12 H -0.004743 0.000504 0.000243 0.000090 -0.000032 0.000042 13 H 0.007588 -0.000417 -0.000112 -0.000043 -0.000003 0.000086 14 C -0.000417 0.064599 0.001593 -0.000187 0.002092 -0.004213 15 H -0.000112 0.001593 -0.002650 0.000825 0.001634 -0.000615 16 H -0.000043 -0.000187 0.000825 -0.001953 -0.000574 -0.000086 17 H -0.000003 0.002092 0.001634 -0.000574 0.000623 0.000816 18 O 0.000086 -0.004213 -0.000615 -0.000086 0.000816 -0.001453 19 O -0.000025 0.001296 0.000015 0.000161 0.000061 -0.000112 20 H 0.000003 -0.000273 -0.000009 0.000001 0.000008 -0.000090 21 O -0.000217 0.007915 0.000409 -0.001196 0.000349 -0.000029 22 O 0.000013 -0.003028 0.000007 0.000308 -0.000078 -0.000669 23 H 0.000025 -0.001183 -0.000077 0.000084 -0.000055 -0.000053 19 20 21 22 23 1 H 0.000551 0.000155 -0.000295 0.000072 0.000087 2 C -0.001509 0.000677 -0.004350 0.001140 0.000558 3 H -0.000633 0.000134 -0.000699 0.000248 0.000153 4 H 0.000688 -0.000212 0.000185 -0.000009 -0.000113 5 C 0.004828 -0.001155 0.010751 -0.002287 0.000987 6 C -0.005752 0.000647 -0.050295 0.014672 0.001313 7 H -0.001612 0.000201 -0.006186 -0.000175 -0.000509 8 C 0.001204 -0.000289 0.001917 -0.001990 -0.000445 9 H 0.000140 -0.000017 -0.000147 -0.000051 -0.000002 10 C -0.000080 0.000020 0.004206 -0.000158 0.000140 11 H 0.000047 -0.000004 0.000723 -0.000085 -0.000015 12 H 0.000014 -0.000001 0.000129 -0.000182 -0.000042 13 H -0.000025 0.000003 -0.000217 0.000013 0.000025 14 C 0.001296 -0.000273 0.007915 -0.003028 -0.001183 15 H 0.000015 -0.000009 0.000409 0.000007 -0.000077 16 H 0.000161 0.000001 -0.001196 0.000308 0.000084 17 H 0.000061 0.000008 0.000349 -0.000078 -0.000055 18 O -0.000112 -0.000090 -0.000029 -0.000669 -0.000053 19 O -0.000109 0.000209 0.001068 -0.000451 -0.000290 20 H 0.000209 0.000189 -0.000068 0.000029 0.000032 21 O 0.001068 -0.000068 0.083629 -0.006918 -0.000864 22 O -0.000451 0.000029 -0.006918 0.015939 0.000908 23 H -0.000290 0.000032 -0.000864 0.000908 -0.000044 Mulliken charges and spin densities: 1 2 1 H 0.289788 0.001474 2 C -1.478044 0.009171 3 H 0.265443 -0.008567 4 H 0.224682 0.004621 5 C 2.185605 0.007870 6 C 0.895816 -0.009736 7 H 0.360360 0.007072 8 C -0.691652 1.068851 9 H 0.286383 -0.110015 10 C -1.065279 -0.068842 11 H 0.278260 0.001077 12 H 0.288854 0.041373 13 H 0.280614 0.014626 14 C -1.414541 -0.010827 15 H 0.309127 -0.002954 16 H 0.269569 -0.003371 17 H 0.219174 0.000919 18 O -0.574411 -0.000498 19 O -0.319212 -0.000293 20 H 0.132604 0.000187 21 O -0.524139 0.040015 22 O -0.434166 0.017254 23 H 0.215163 0.000595 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.698130 0.006700 5 C 2.185605 0.007870 6 C 1.256176 -0.002664 8 C -0.405269 0.958836 10 C -0.217551 -0.011767 14 C -0.616671 -0.016234 18 O -0.574411 -0.000498 19 O -0.186607 -0.000106 21 O -0.524139 0.040015 22 O -0.219003 0.017849 APT charges: 1 1 H 0.009450 2 C -0.038686 3 H 0.020123 4 H -0.012338 5 C 0.425670 6 C 0.355354 7 H -0.010860 8 C -0.012033 9 H 0.002245 10 C 0.025573 11 H -0.001172 12 H 0.005635 13 H -0.010015 14 C -0.028706 15 H 0.011340 16 H 0.027181 17 H 0.000549 18 O -0.359384 19 O -0.306282 20 H 0.248051 21 O -0.301228 22 O -0.318554 23 H 0.268086 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.021451 5 C 0.425670 6 C 0.344494 8 C -0.009788 10 C 0.020022 14 C 0.010364 18 O -0.359384 19 O -0.058231 21 O -0.301228 22 O -0.050468 Electronic spatial extent (au): = 1549.4134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4195 Y= -3.5668 Z= -0.8539 Tot= 3.9327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7073 YY= -65.2591 ZZ= -60.5970 XY= 1.7932 XZ= -1.2367 YZ= -0.6740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4805 YY= -5.0713 ZZ= -0.4092 XY= 1.7932 XZ= -1.2367 YZ= -0.6740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.7020 YYY= 3.7747 ZZZ= -3.6968 XYY= 10.1193 XXY= 0.5310 XXZ= -14.1499 XZZ= 10.6602 YZZ= 4.3775 YYZ= 2.6814 XYZ= 3.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.4148 YYYY= -630.9709 ZZZZ= -339.7246 XXXY= 0.8689 XXXZ= -53.5284 YYYX= 26.8070 YYYZ= -1.7100 ZZZX= -19.5827 ZZZY= 0.3373 XXYY= -268.3067 XXZZ= -211.6671 YYZZ= -163.4556 XXYZ= -0.4664 YYXZ= 1.5797 ZZXY= -0.6799 N-N= 6.170294000552D+02 E-N=-2.492420514223D+03 KE= 5.340614206640D+02 Exact polarizability: 102.343 2.924 96.090 -0.605 -2.027 87.550 Approx polarizability: 100.502 4.432 103.330 -2.674 -3.666 99.076 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.48109 0.17166 0.16047 2 C(13) 0.00444 4.98645 1.77929 1.66330 3 H(1) 0.00093 4.17642 1.49025 1.39310 4 H(1) 0.00126 5.64443 2.01407 1.88278 5 C(13) -0.00047 -0.53248 -0.19000 -0.17762 6 C(13) -0.01783 -20.04509 -7.15259 -6.68632 7 H(1) 0.01243 55.57193 19.82945 18.53680 8 C(13) 0.03686 41.43334 14.78445 13.82068 9 H(1) -0.01293 -57.80153 -20.62502 -19.28051 10 C(13) -0.02636 -29.63830 -10.57568 -9.88627 11 H(1) 0.00895 39.99692 14.27189 13.34154 12 H(1) 0.02941 131.47779 46.91454 43.85627 13 H(1) 0.00581 25.95982 9.26311 8.65926 14 C(13) 0.00115 1.28793 0.45956 0.42961 15 H(1) 0.00025 1.11821 0.39900 0.37299 16 H(1) 0.00004 0.17025 0.06075 0.05679 17 H(1) 0.00029 1.30431 0.46541 0.43507 18 O(17) -0.00055 0.33544 0.11969 0.11189 19 O(17) 0.00156 -0.94859 -0.33848 -0.31642 20 H(1) 0.00005 0.20952 0.07476 0.06989 21 O(17) 0.09934 -60.22020 -21.48806 -20.08730 22 O(17) -0.00042 0.25357 0.09048 0.08458 23 H(1) -0.00011 -0.47701 -0.17021 -0.15911 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005249 -0.003848 -0.001402 2 Atom 0.011984 -0.005390 -0.006595 3 Atom 0.005615 0.001543 -0.007158 4 Atom 0.003609 -0.001421 -0.002187 5 Atom 0.012625 -0.007372 -0.005253 6 Atom 0.008555 0.003313 -0.011868 7 Atom 0.000664 0.002524 -0.003188 8 Atom -0.463541 -0.211234 0.674775 9 Atom -0.069571 0.051029 0.018542 10 Atom 0.004319 -0.006646 0.002327 11 Atom 0.000073 -0.000185 0.000111 12 Atom 0.009271 -0.002648 -0.006624 13 Atom 0.014395 -0.008697 -0.005698 14 Atom 0.005645 -0.004438 -0.001207 15 Atom 0.001391 -0.003268 0.001876 16 Atom 0.001614 -0.002603 0.000989 17 Atom 0.002164 -0.001721 -0.000443 18 Atom 0.000759 0.000074 -0.000833 19 Atom 0.003911 -0.001735 -0.002176 20 Atom 0.002047 -0.000966 -0.001082 21 Atom -0.102871 -0.018275 0.121146 22 Atom -0.020622 0.068568 -0.047946 23 Atom 0.002757 0.001440 -0.004196 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002097 -0.005213 0.000764 2 Atom -0.001647 -0.002184 0.000292 3 Atom -0.008322 -0.000531 0.000140 4 Atom -0.002146 -0.000104 -0.000017 5 Atom 0.002254 0.002836 0.001506 6 Atom 0.008572 -0.002243 -0.005008 7 Atom 0.011920 -0.008259 -0.005636 8 Atom -0.173322 -0.329527 0.642977 9 Atom -0.012758 -0.012917 -0.033171 10 Atom -0.012082 0.000583 0.009633 11 Atom -0.007161 0.009537 -0.008257 12 Atom -0.011455 -0.001867 0.003016 13 Atom 0.003932 0.006553 0.000460 14 Atom -0.000613 0.004678 -0.000272 15 Atom -0.003550 0.006634 -0.003557 16 Atom 0.001015 0.004626 0.001085 17 Atom -0.000862 0.002387 -0.000419 18 Atom 0.001054 0.000133 0.000347 19 Atom 0.002033 -0.000669 -0.000426 20 Atom 0.000685 -0.000856 -0.000146 21 Atom -0.005703 -0.000206 0.108041 22 Atom 0.036717 0.006324 0.005557 23 Atom 0.002936 0.001651 0.000403 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.446 -0.873 -0.816 0.4492 0.6874 0.5707 1 H(1) Bbb -0.0039 -2.090 -0.746 -0.697 -0.2220 0.7046 -0.6739 Bcc 0.0085 4.536 1.619 1.513 0.8654 -0.1760 -0.4691 Baa -0.0069 -0.920 -0.328 -0.307 0.1082 -0.0760 0.9912 2 C(13) Bbb -0.0055 -0.743 -0.265 -0.248 0.1014 0.9927 0.0650 Bcc 0.0124 1.663 0.593 0.555 0.9889 -0.0935 -0.1152 Baa -0.0072 -3.838 -1.369 -1.280 0.0810 0.0612 0.9948 3 H(1) Bbb -0.0050 -2.650 -0.946 -0.884 0.6121 0.7846 -0.0981 Bcc 0.0122 6.488 2.315 2.164 0.7866 -0.6169 -0.0261 Baa -0.0023 -1.203 -0.429 -0.401 0.2788 0.7314 0.6224 4 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 -0.2050 -0.5878 0.7826 Bcc 0.0044 2.348 0.838 0.783 0.9382 -0.3458 -0.0140 Baa -0.0082 -1.098 -0.392 -0.366 -0.0398 0.9037 -0.4262 5 C(13) Bbb -0.0052 -0.694 -0.248 -0.232 -0.1940 0.4115 0.8905 Bcc 0.0134 1.792 0.640 0.598 0.9802 0.1181 0.1590 Baa -0.0134 -1.795 -0.641 -0.599 -0.0179 0.2958 0.9551 6 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 -0.6296 0.7388 -0.2406 Bcc 0.0157 2.112 0.754 0.704 0.7767 0.6056 -0.1730 Baa -0.0115 -6.123 -2.185 -2.042 0.7636 -0.4734 0.4391 7 H(1) Bbb -0.0066 -3.512 -1.253 -1.172 -0.0839 0.6015 0.7945 Bcc 0.0181 9.635 3.438 3.214 0.6402 0.6435 -0.4196 Baa -0.5521 -74.093 -26.438 -24.715 0.9714 0.1550 0.1797 8 C(13) Bbb -0.5490 -73.675 -26.289 -24.575 -0.0522 0.8782 -0.4755 Bcc 1.1012 147.768 52.727 49.290 -0.2315 0.4525 0.8612 Baa -0.0740 -39.506 -14.097 -13.178 0.9706 0.1491 0.1888 9 H(1) Bbb 0.0022 1.178 0.420 0.393 -0.2388 0.5023 0.8311 Bcc 0.0718 38.328 13.676 12.785 -0.0291 0.8518 -0.5231 Baa -0.0180 -2.421 -0.864 -0.807 0.4450 0.8045 -0.3933 10 C(13) Bbb 0.0036 0.485 0.173 0.162 0.5831 0.0730 0.8091 Bcc 0.0144 1.935 0.691 0.646 0.6796 -0.5894 -0.4367 Baa -0.0096 -5.135 -1.832 -1.713 -0.5931 0.2260 0.7727 11 H(1) Bbb -0.0071 -3.768 -1.344 -1.257 0.5566 0.8086 0.1907 Bcc 0.0167 8.902 3.177 2.969 0.5817 -0.5432 0.6054 Baa -0.0104 -5.532 -1.974 -1.845 0.4239 0.7969 -0.4304 12 H(1) Bbb -0.0063 -3.354 -1.197 -1.119 0.3320 0.3054 0.8925 Bcc 0.0167 8.886 3.171 2.964 0.8427 -0.5212 -0.1351 Baa -0.0095 -5.084 -1.814 -1.696 -0.2303 0.9314 0.2819 13 H(1) Bbb -0.0074 -3.952 -1.410 -1.318 -0.2162 -0.3315 0.9184 Bcc 0.0169 9.037 3.225 3.014 0.9488 0.1505 0.2777 Baa -0.0045 -0.601 -0.214 -0.200 0.0653 0.9978 -0.0104 14 C(13) Bbb -0.0036 -0.480 -0.171 -0.160 -0.4499 0.0388 0.8922 Bcc 0.0081 1.081 0.386 0.360 0.8907 -0.0536 0.4515 Baa -0.0052 -2.767 -0.987 -0.923 0.5164 0.8546 -0.0545 15 H(1) Bbb -0.0050 -2.651 -0.946 -0.884 -0.5559 0.3829 0.7378 Bcc 0.0102 5.418 1.933 1.807 0.6514 -0.3507 0.6728 Baa -0.0034 -1.789 -0.639 -0.597 -0.6481 -0.1897 0.7376 16 H(1) Bbb -0.0028 -1.512 -0.540 -0.504 -0.2506 0.9677 0.0286 Bcc 0.0062 3.302 1.178 1.101 0.7192 0.1663 0.6746 Baa -0.0020 -1.042 -0.372 -0.348 0.4386 0.7581 -0.4826 17 H(1) Bbb -0.0018 -0.957 -0.342 -0.319 -0.2964 0.6290 0.7187 Bcc 0.0037 1.999 0.713 0.667 0.8484 -0.1722 0.5006 Baa -0.0010 0.073 0.026 0.024 0.2360 -0.4995 0.8335 18 O(17) Bbb -0.0006 0.041 0.015 0.014 -0.5584 0.6323 0.5370 Bcc 0.0016 -0.113 -0.040 -0.038 0.7953 0.5922 0.1297 Baa -0.0025 0.183 0.065 0.061 -0.1884 0.7894 0.5842 19 O(17) Bbb -0.0021 0.153 0.055 0.051 0.2683 -0.5309 0.8039 Bcc 0.0047 -0.337 -0.120 -0.112 0.9447 0.3082 -0.1118 Baa -0.0013 -0.696 -0.248 -0.232 0.2715 -0.1384 0.9524 20 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 -0.1599 0.9694 0.1865 Bcc 0.0024 1.286 0.459 0.429 0.9491 0.2030 -0.2410 Baa -0.1038 7.511 2.680 2.505 0.9834 0.1638 -0.0778 21 O(17) Bbb -0.0762 5.517 1.968 1.840 -0.1811 0.8626 -0.4723 Bcc 0.1800 -13.028 -4.649 -4.346 -0.0103 0.4786 0.8780 Baa -0.0494 3.576 1.276 1.193 -0.2555 0.0340 0.9662 22 O(17) Bbb -0.0327 2.369 0.845 0.790 0.9054 -0.3420 0.2515 Bcc 0.0822 -5.945 -2.121 -1.983 0.3390 0.9391 0.0566 Baa -0.0046 -2.444 -0.872 -0.815 -0.2388 0.0516 0.9697 23 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 -0.5759 0.7965 -0.1842 Bcc 0.0054 2.859 1.020 0.954 0.7819 0.6024 0.1605 --------------------------------------------------------------------------------- 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 --- -7.7371 -6.5062 -3.8460 -0.0011 -0.0006 -0.0001 Low frequencies --- 30.2830 66.7477 94.5001 Diagonal vibrational polarizability: 28.5986800 45.9187832 27.6689521 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 -- 30.0335 66.7350 94.4986 Red. masses -- 1.5496 2.1212 1.9318 Frc consts -- 0.0008 0.0056 0.0102 IR Inten -- 0.5068 0.6401 0.5864 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.01 0.00 0.11 0.10 -0.06 0.00 0.10 -0.04 2 6 0.05 0.00 0.00 0.03 0.03 -0.07 -0.05 0.02 -0.06 3 1 0.07 -0.02 -0.01 0.01 0.03 -0.17 -0.12 0.06 -0.14 4 1 0.05 0.02 0.02 0.02 0.00 -0.03 -0.09 -0.06 -0.05 5 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 6 6 0.01 -0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.04 7 1 0.03 -0.02 -0.04 -0.02 -0.05 -0.03 -0.05 -0.03 0.02 8 6 0.01 -0.02 -0.06 -0.01 -0.01 0.05 -0.02 0.03 0.13 9 1 0.07 -0.13 -0.25 0.02 -0.03 0.01 -0.08 0.18 0.38 10 6 -0.04 0.06 0.14 -0.03 0.02 0.12 0.01 -0.10 -0.06 11 1 -0.10 0.49 0.43 -0.09 -0.34 -0.14 0.10 0.16 0.12 12 1 -0.13 -0.35 0.44 0.24 0.41 -0.04 -0.32 -0.41 -0.01 13 1 0.06 0.07 -0.24 -0.21 0.06 0.56 0.23 -0.18 -0.43 14 6 -0.04 -0.01 0.00 -0.04 -0.10 -0.03 0.01 -0.08 -0.01 15 1 -0.05 0.00 -0.03 0.02 -0.17 -0.10 0.09 -0.17 -0.05 16 1 -0.05 0.00 -0.01 -0.13 -0.14 0.01 -0.07 -0.12 0.03 17 1 -0.05 -0.01 0.02 -0.01 -0.04 -0.02 0.05 0.01 -0.03 18 8 0.00 0.01 0.03 -0.01 0.00 0.07 0.00 -0.02 0.03 19 8 0.04 0.00 0.03 0.04 0.06 0.10 -0.02 0.05 0.05 20 1 0.05 0.01 0.06 0.06 0.10 0.12 -0.02 0.06 0.02 21 8 -0.02 -0.01 -0.06 0.03 0.01 -0.05 0.06 0.06 0.01 22 8 -0.02 -0.01 -0.06 -0.02 0.00 -0.15 0.04 0.03 -0.10 23 1 -0.02 0.00 -0.03 -0.02 0.06 -0.13 0.04 0.05 -0.10 4 5 6 A A A Frequencies -- 128.3634 140.1046 188.3220 Red. masses -- 4.2903 4.5333 1.2301 Frc consts -- 0.0417 0.0524 0.0257 IR Inten -- 5.2782 0.1719 0.9381 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.09 -0.05 -0.26 0.08 -0.07 -0.33 -0.06 -0.01 2 6 -0.03 0.07 -0.05 -0.07 0.08 -0.09 -0.04 0.01 -0.01 3 1 -0.04 0.07 -0.08 0.03 0.03 0.03 0.15 -0.10 0.20 4 1 -0.04 0.06 -0.03 -0.01 0.14 -0.27 0.07 0.18 -0.24 5 6 -0.05 0.07 -0.05 0.00 0.04 -0.02 -0.01 0.00 0.01 6 6 -0.06 0.06 -0.07 -0.02 0.04 0.05 0.01 0.01 0.01 7 1 -0.09 0.01 -0.10 -0.05 0.09 0.07 0.02 0.01 0.01 8 6 0.00 -0.02 0.03 0.00 0.02 0.03 0.02 -0.01 -0.02 9 1 0.12 0.01 0.08 0.01 0.02 0.04 0.08 -0.09 -0.16 10 6 -0.10 -0.22 0.10 -0.01 -0.04 0.00 0.00 -0.05 0.00 11 1 -0.26 -0.31 0.02 -0.01 -0.03 0.00 -0.03 -0.06 -0.02 12 1 -0.11 -0.20 0.07 -0.06 -0.06 -0.01 0.00 -0.04 0.00 13 1 -0.02 -0.33 0.25 0.03 -0.06 -0.02 0.02 -0.07 0.03 14 6 -0.10 0.07 -0.05 0.05 -0.03 -0.04 0.00 -0.01 0.01 15 1 -0.08 0.04 -0.07 -0.10 0.14 0.02 -0.31 0.34 0.11 16 1 -0.17 0.07 -0.06 0.31 -0.02 0.01 0.45 0.07 0.01 17 1 -0.10 0.11 0.00 -0.02 -0.26 -0.15 -0.16 -0.43 -0.09 18 8 -0.02 0.04 0.00 0.00 0.04 0.01 0.01 -0.02 0.03 19 8 0.16 -0.04 0.01 0.29 -0.21 -0.02 -0.05 0.04 0.04 20 1 0.18 -0.08 0.14 0.31 -0.31 0.22 -0.08 0.02 -0.04 21 8 -0.10 0.06 -0.10 -0.01 0.01 0.10 0.01 0.03 -0.01 22 8 0.24 -0.02 0.13 -0.24 0.08 -0.02 0.04 0.00 -0.04 23 1 0.18 -0.27 0.22 -0.19 0.21 -0.16 0.03 0.00 -0.01 7 8 9 A A A Frequencies -- 207.3203 228.2813 246.9142 Red. masses -- 2.9396 1.2152 3.2535 Frc consts -- 0.0744 0.0373 0.1169 IR Inten -- 5.4224 1.8619 5.9466 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.01 0.01 0.38 0.08 0.00 0.41 0.00 0.01 2 6 -0.12 -0.07 0.02 0.01 -0.02 0.01 0.16 0.00 0.03 3 1 -0.37 0.10 -0.16 -0.26 0.14 -0.26 0.13 -0.01 -0.13 4 1 -0.25 -0.34 0.20 -0.14 -0.27 0.28 0.12 0.01 0.27 5 6 0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 6 6 0.06 0.08 -0.04 -0.02 -0.03 -0.01 0.01 0.04 -0.01 7 1 0.08 0.12 -0.02 -0.04 -0.04 -0.01 -0.02 0.12 0.03 8 6 0.11 0.01 -0.08 -0.04 -0.01 0.03 0.01 0.05 -0.03 9 1 0.22 -0.02 -0.14 -0.10 0.07 0.17 0.10 -0.05 -0.19 10 6 0.03 -0.11 0.06 -0.02 0.02 0.00 -0.05 -0.08 0.00 11 1 -0.14 -0.14 0.02 0.02 0.03 0.01 -0.14 -0.10 -0.03 12 1 0.06 -0.12 0.09 -0.03 0.02 -0.01 -0.09 -0.11 -0.01 13 1 0.07 -0.18 0.17 -0.03 0.04 -0.03 0.03 -0.16 0.05 14 6 -0.07 0.03 0.00 0.02 0.04 -0.01 -0.17 -0.04 -0.03 15 1 -0.07 0.02 -0.03 -0.21 0.32 0.11 -0.31 0.08 -0.11 16 1 -0.13 0.04 -0.04 0.38 0.14 -0.04 -0.09 -0.03 -0.02 17 1 -0.08 0.06 0.07 -0.10 -0.27 -0.08 -0.27 -0.21 0.05 18 8 0.14 -0.15 -0.01 0.00 0.01 -0.01 -0.09 0.06 -0.01 19 8 -0.01 0.06 0.03 0.04 0.05 0.00 -0.09 -0.10 -0.07 20 1 -0.17 -0.11 -0.22 0.12 0.16 0.06 0.14 0.23 0.14 21 8 0.02 0.04 0.00 -0.01 -0.04 0.00 0.20 0.02 0.12 22 8 -0.11 0.12 0.03 -0.01 -0.04 0.00 0.01 0.07 0.01 23 1 -0.10 0.26 0.09 0.00 -0.05 -0.02 0.07 0.10 -0.23 10 11 12 A A A Frequencies -- 279.8353 287.4950 288.9191 Red. masses -- 1.8423 1.5614 2.0092 Frc consts -- 0.0850 0.0760 0.0988 IR Inten -- 22.6485 31.9599 53.4870 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.22 0.01 0.27 0.17 0.00 0.05 0.07 0.00 2 6 -0.09 0.06 -0.02 0.08 0.07 -0.01 -0.03 0.03 0.00 3 1 -0.27 0.17 -0.21 -0.01 0.10 -0.22 -0.10 0.06 -0.09 4 1 -0.19 -0.15 0.07 0.02 -0.02 0.14 -0.07 -0.06 0.06 5 6 -0.01 0.02 0.07 0.01 0.02 0.04 -0.03 0.01 0.01 6 6 0.00 0.02 0.06 0.01 0.01 0.01 -0.04 0.00 0.05 7 1 0.06 0.02 0.06 0.03 -0.04 -0.01 -0.04 0.07 0.08 8 6 0.04 -0.03 -0.08 0.02 0.00 0.02 -0.05 -0.02 -0.08 9 1 0.14 -0.25 -0.44 0.01 0.01 0.04 0.03 -0.21 -0.38 10 6 0.02 -0.02 -0.01 0.04 0.01 0.01 -0.08 -0.03 -0.03 11 1 -0.02 -0.02 -0.02 0.06 0.01 0.01 -0.12 -0.03 -0.04 12 1 0.07 0.00 0.01 0.03 0.02 0.00 -0.06 -0.02 -0.02 13 1 0.00 -0.01 0.02 0.03 0.02 0.00 -0.07 -0.04 -0.01 14 6 0.10 -0.04 0.05 0.01 -0.09 0.01 0.03 0.06 0.02 15 1 0.15 -0.09 0.07 -0.09 0.00 -0.02 0.11 0.00 0.06 16 1 0.10 -0.08 0.10 0.14 -0.12 0.09 -0.03 0.07 -0.02 17 1 0.14 0.00 -0.04 -0.05 -0.24 -0.05 0.08 0.17 0.01 18 8 -0.02 0.03 0.02 0.00 0.03 0.01 -0.02 0.03 -0.01 19 8 -0.06 -0.08 -0.02 -0.05 -0.07 -0.01 0.07 0.07 0.03 20 1 0.26 0.41 0.22 -0.41 -0.62 -0.27 -0.36 -0.61 -0.24 21 8 -0.04 0.05 0.00 -0.07 0.04 -0.06 0.09 -0.02 0.11 22 8 0.05 -0.01 -0.04 0.01 0.03 0.01 0.04 -0.08 -0.07 23 1 0.03 -0.07 -0.03 -0.02 0.02 0.14 0.06 -0.07 -0.15 13 14 15 A A A Frequencies -- 318.1011 368.3378 385.3332 Red. masses -- 2.9484 3.4099 2.6164 Frc consts -- 0.1758 0.2726 0.2289 IR Inten -- 0.8068 8.2877 3.0892 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.28 -0.07 0.17 0.28 -0.05 0.06 -0.20 0.07 2 6 -0.07 0.12 -0.12 0.16 0.09 -0.10 0.01 -0.04 0.11 3 1 -0.09 0.12 -0.21 0.30 -0.07 -0.28 0.03 -0.03 0.20 4 1 -0.07 0.05 -0.23 0.23 0.26 -0.13 0.01 0.01 0.22 5 6 0.00 0.03 0.01 0.03 -0.03 0.02 0.01 0.05 -0.01 6 6 0.02 -0.03 0.04 -0.04 0.01 0.06 -0.05 0.02 0.10 7 1 -0.06 -0.02 0.04 -0.04 0.00 0.06 -0.13 0.01 0.09 8 6 0.09 -0.09 0.07 -0.12 0.06 0.05 -0.02 -0.01 0.11 9 1 0.05 -0.07 0.10 -0.05 -0.13 -0.27 0.11 -0.35 -0.46 10 6 0.18 0.04 0.02 -0.14 0.00 -0.04 0.04 0.01 -0.01 11 1 0.33 0.08 0.07 -0.12 -0.05 -0.07 0.19 -0.01 -0.01 12 1 0.21 0.06 0.02 -0.23 0.02 -0.12 -0.04 0.06 -0.11 13 1 0.09 0.14 -0.07 -0.07 -0.05 -0.04 0.04 0.04 -0.10 14 6 -0.20 0.11 0.03 0.01 0.10 0.06 -0.08 -0.11 -0.06 15 1 -0.27 0.17 -0.04 0.01 0.12 0.14 -0.14 -0.13 -0.29 16 1 -0.29 0.17 -0.08 -0.03 0.19 -0.07 -0.13 -0.23 0.09 17 1 -0.26 0.10 0.25 0.02 0.16 0.16 -0.13 -0.21 -0.02 18 8 0.03 0.01 -0.01 0.18 -0.20 0.00 0.08 0.00 -0.09 19 8 -0.03 -0.03 -0.03 -0.04 -0.05 0.00 0.08 0.09 -0.09 20 1 -0.02 -0.01 -0.04 0.09 0.23 -0.07 0.11 0.13 -0.09 21 8 0.01 -0.06 0.05 -0.07 0.03 0.02 -0.10 0.06 0.05 22 8 0.00 -0.10 -0.04 -0.02 -0.01 -0.02 0.01 -0.04 -0.04 23 1 0.01 -0.11 -0.08 -0.04 0.03 0.10 -0.01 -0.08 0.02 16 17 18 A A A Frequencies -- 421.2629 469.7757 483.4850 Red. masses -- 2.2579 1.1842 2.9149 Frc consts -- 0.2361 0.1540 0.4015 IR Inten -- 10.3307 105.5464 25.4081 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.06 0.07 0.05 0.00 0.00 -0.21 0.17 0.03 2 6 -0.02 0.08 0.07 0.02 0.00 0.00 -0.06 0.03 -0.02 3 1 -0.04 0.12 0.14 0.05 -0.04 -0.03 -0.17 0.12 -0.01 4 1 -0.02 0.06 0.02 0.03 0.05 0.04 -0.10 -0.17 -0.24 5 6 0.05 0.08 0.05 -0.03 -0.01 0.00 0.10 -0.03 0.09 6 6 0.02 0.04 -0.01 -0.03 0.02 0.01 0.09 -0.10 -0.03 7 1 0.08 0.12 0.04 -0.04 0.01 0.00 0.16 -0.24 -0.09 8 6 0.01 0.02 -0.15 0.02 -0.03 -0.02 -0.08 0.06 0.09 9 1 -0.20 0.42 0.54 0.01 0.03 0.07 -0.02 -0.19 -0.34 10 6 -0.08 -0.01 0.00 0.03 0.00 0.00 -0.10 0.00 -0.02 11 1 -0.29 0.01 -0.01 0.04 0.02 0.02 -0.08 -0.06 -0.06 12 1 0.01 -0.07 0.13 0.07 0.00 0.03 -0.23 0.01 -0.12 13 1 -0.07 -0.05 0.13 -0.01 0.03 0.00 0.00 -0.08 -0.03 14 6 -0.03 -0.07 0.02 0.01 0.00 0.00 -0.03 -0.05 0.12 15 1 -0.06 -0.09 -0.15 0.03 -0.01 0.04 -0.11 -0.02 -0.04 16 1 -0.05 -0.18 0.16 0.03 0.01 -0.01 -0.13 -0.07 0.12 17 1 -0.07 -0.16 0.02 0.02 0.01 -0.03 -0.10 -0.11 0.28 18 8 0.13 0.02 0.00 0.00 -0.04 0.00 0.06 0.10 -0.01 19 8 -0.01 0.00 -0.05 0.00 0.01 0.01 0.02 0.04 -0.06 20 1 0.04 0.10 -0.08 -0.03 -0.02 -0.04 -0.01 -0.02 -0.08 21 8 -0.02 -0.04 0.05 -0.04 0.03 0.00 0.07 -0.09 -0.13 22 8 0.00 -0.10 -0.05 0.00 0.04 0.04 -0.03 0.06 0.09 23 1 0.01 -0.14 -0.11 0.13 -0.42 -0.87 0.05 -0.09 -0.38 19 20 21 A A A Frequencies -- 527.8670 572.5722 601.4394 Red. masses -- 3.7217 3.8387 3.5768 Frc consts -- 0.6110 0.7415 0.7623 IR Inten -- 16.1908 10.2724 4.3036 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.20 -0.01 0.03 -0.02 -0.08 -0.08 -0.31 -0.14 2 6 -0.02 0.02 0.04 0.04 -0.15 -0.11 0.04 -0.17 -0.11 3 1 -0.11 0.13 0.21 0.07 -0.19 -0.21 -0.17 0.05 0.11 4 1 -0.07 -0.08 0.12 0.06 -0.13 -0.16 -0.05 -0.47 -0.22 5 6 0.04 0.11 -0.08 0.01 -0.14 0.03 0.21 -0.02 -0.06 6 6 0.04 0.09 -0.11 0.10 0.09 0.06 0.00 -0.04 0.12 7 1 -0.05 0.14 -0.10 0.28 0.19 0.13 -0.06 0.00 0.13 8 6 0.02 0.20 0.14 0.11 0.26 -0.01 -0.04 -0.09 -0.05 9 1 0.23 -0.09 -0.37 0.16 0.24 -0.04 -0.18 -0.02 0.09 10 6 0.01 0.01 0.01 0.03 0.00 0.02 -0.07 0.00 -0.02 11 1 0.02 -0.08 -0.05 -0.21 -0.08 -0.06 -0.07 0.03 0.00 12 1 -0.22 0.01 -0.14 -0.12 -0.08 -0.01 0.03 0.01 0.03 13 1 0.20 -0.13 0.00 0.27 -0.23 0.17 -0.14 0.06 -0.02 14 6 0.04 0.05 -0.17 -0.01 -0.02 0.12 0.00 0.04 -0.10 15 1 0.08 0.01 -0.16 -0.05 0.03 0.18 -0.12 0.14 -0.21 16 1 0.06 0.01 -0.10 -0.06 0.08 -0.04 -0.14 0.13 -0.25 17 1 0.07 0.07 -0.27 -0.04 0.01 0.27 -0.10 0.02 0.23 18 8 0.06 0.03 0.11 -0.12 0.04 -0.05 0.08 0.15 0.09 19 8 -0.10 -0.10 0.10 0.04 0.06 -0.04 -0.06 -0.06 0.05 20 1 -0.09 -0.04 0.03 0.00 -0.06 0.03 -0.07 -0.06 0.01 21 8 -0.02 -0.11 -0.02 -0.14 0.02 0.04 -0.08 0.10 0.06 22 8 -0.04 -0.14 0.00 -0.02 -0.11 -0.05 0.03 0.06 -0.02 23 1 0.00 -0.25 -0.28 -0.04 -0.21 -0.03 0.02 -0.06 -0.05 22 23 24 A A A Frequencies -- 789.7793 881.1800 949.3623 Red. masses -- 3.3207 2.7599 1.7174 Frc consts -- 1.2204 1.2626 0.9120 IR Inten -- 4.0068 10.1343 7.6352 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.20 0.13 -0.14 -0.05 0.00 0.05 0.20 0.05 2 6 -0.02 0.13 0.11 0.07 0.05 0.00 -0.01 -0.13 -0.02 3 1 -0.03 0.14 0.10 -0.17 0.31 0.21 0.11 -0.32 -0.36 4 1 -0.02 0.14 0.09 -0.02 -0.30 -0.19 0.08 0.03 -0.15 5 6 0.06 -0.03 0.02 0.18 0.10 -0.05 -0.02 0.08 0.06 6 6 0.15 -0.14 0.20 -0.04 0.04 -0.10 0.02 0.06 0.07 7 1 0.31 -0.24 0.17 -0.16 0.15 -0.07 0.04 -0.05 0.03 8 6 0.03 0.05 -0.03 0.00 -0.01 0.01 0.01 -0.02 0.00 9 1 -0.21 0.04 -0.01 0.08 -0.01 0.00 0.00 0.00 0.04 10 6 -0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 11 1 -0.27 -0.02 -0.07 0.11 0.00 0.03 0.00 0.02 0.01 12 1 -0.07 -0.08 0.04 0.00 0.05 -0.03 0.02 0.01 0.01 13 1 0.14 -0.14 0.14 -0.08 0.07 -0.08 -0.08 0.05 -0.03 14 6 0.02 0.05 -0.21 0.07 0.01 0.11 0.01 0.12 -0.01 15 1 -0.10 0.12 -0.39 -0.09 0.04 -0.36 0.02 -0.04 -0.49 16 1 -0.12 0.09 -0.31 -0.12 -0.14 0.27 0.00 -0.24 0.46 17 1 -0.06 0.01 0.01 -0.09 -0.20 0.37 -0.06 -0.16 -0.25 18 8 -0.12 -0.10 -0.06 -0.15 -0.13 -0.09 -0.01 0.00 -0.03 19 8 0.01 0.00 0.04 0.00 0.00 0.06 0.00 -0.01 0.03 20 1 0.00 -0.02 0.07 -0.01 -0.04 0.10 0.00 0.00 0.03 21 8 -0.02 0.00 -0.04 -0.02 0.01 0.04 0.04 0.00 -0.06 22 8 0.01 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.04 0.02 23 1 0.01 -0.02 -0.06 0.00 -0.03 -0.03 0.00 0.01 -0.03 25 26 27 A A A Frequencies -- 953.9003 958.3158 980.2826 Red. masses -- 1.8726 1.9855 1.9824 Frc consts -- 1.0039 1.0743 1.1224 IR Inten -- 10.2445 23.1848 7.6796 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.53 0.26 0.08 -0.13 -0.05 -0.14 0.26 0.15 2 6 0.02 -0.02 0.11 -0.03 0.03 -0.01 0.04 0.00 0.07 3 1 -0.05 -0.05 -0.23 0.04 0.00 0.08 -0.07 0.07 -0.04 4 1 0.06 -0.12 -0.32 -0.03 0.13 0.18 0.03 -0.16 -0.21 5 6 0.02 -0.09 0.07 0.01 -0.03 -0.01 0.02 -0.07 0.03 6 6 0.03 -0.01 -0.14 0.08 0.15 0.08 -0.10 0.06 0.00 7 1 0.16 0.17 -0.04 0.24 0.11 0.07 -0.15 -0.02 -0.04 8 6 0.01 -0.02 0.01 0.03 -0.07 0.01 -0.04 0.06 0.04 9 1 0.21 0.02 0.05 0.28 0.01 0.13 -0.02 0.00 -0.08 10 6 -0.05 -0.02 0.04 -0.13 -0.04 0.01 0.07 -0.07 -0.08 11 1 0.31 -0.06 0.05 0.35 0.00 0.09 -0.24 0.24 0.09 12 1 -0.12 0.14 -0.15 -0.05 0.20 -0.14 0.54 -0.15 0.33 13 1 -0.11 0.10 -0.19 -0.38 0.26 -0.31 -0.22 0.11 0.16 14 6 -0.01 0.01 -0.09 0.02 -0.05 -0.02 0.02 -0.02 -0.05 15 1 0.02 -0.01 -0.07 -0.06 0.07 0.11 -0.04 0.05 -0.01 16 1 0.02 0.03 -0.10 -0.06 0.12 -0.26 -0.04 0.08 -0.21 17 1 0.01 0.02 -0.15 -0.01 0.04 0.23 0.00 0.01 0.12 18 8 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.03 19 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.03 20 1 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 -0.01 21 8 -0.05 0.01 0.09 0.04 0.02 -0.08 0.06 0.08 -0.06 22 8 0.02 0.03 -0.03 -0.04 -0.07 0.03 -0.05 -0.09 0.04 23 1 0.00 -0.04 0.02 -0.01 0.00 -0.02 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1006.9130 1009.0800 1027.7579 Red. masses -- 3.0272 3.3698 2.8944 Frc consts -- 1.8083 2.0216 1.8013 IR Inten -- 5.5091 2.1067 12.8549 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.03 0.03 0.01 -0.16 -0.08 -0.09 -0.13 -0.05 2 6 0.06 -0.01 0.00 0.02 0.00 -0.05 0.06 0.02 -0.03 3 1 -0.10 0.14 0.06 -0.04 0.08 0.09 -0.12 0.22 0.17 4 1 0.01 -0.23 -0.17 -0.02 -0.08 0.02 -0.02 -0.22 -0.09 5 6 0.01 0.02 0.01 0.01 0.07 -0.01 -0.01 0.03 -0.01 6 6 -0.08 0.02 0.05 0.12 0.00 0.01 0.14 -0.13 -0.06 7 1 -0.15 -0.07 0.01 0.17 0.06 0.05 0.19 -0.09 -0.03 8 6 0.00 -0.04 -0.10 0.02 0.01 0.10 0.04 -0.03 0.04 9 1 -0.11 0.04 0.04 0.09 -0.06 -0.02 -0.03 -0.07 -0.01 10 6 0.03 0.07 0.11 -0.06 -0.05 -0.10 -0.06 0.02 -0.03 11 1 0.19 -0.26 -0.10 -0.21 0.24 0.07 -0.11 0.03 -0.02 12 1 -0.48 0.07 -0.27 0.40 -0.06 0.23 -0.02 0.00 0.00 13 1 0.43 -0.23 -0.04 -0.43 0.22 0.02 -0.09 0.03 -0.01 14 6 0.01 0.02 -0.02 -0.04 0.05 0.01 -0.12 0.02 0.03 15 1 0.01 0.01 -0.07 0.08 -0.07 0.00 0.16 -0.18 0.34 16 1 0.01 0.00 0.01 0.10 -0.07 0.20 0.23 -0.05 0.21 17 1 0.01 0.00 -0.06 0.03 0.03 -0.30 0.08 0.13 -0.56 18 8 -0.04 -0.08 0.19 -0.07 -0.10 0.20 0.00 -0.01 -0.06 19 8 0.02 0.05 -0.18 0.02 0.06 -0.19 0.00 -0.01 0.04 20 1 0.01 -0.08 0.03 0.00 -0.10 0.06 0.00 0.02 -0.01 21 8 0.06 0.07 -0.06 -0.06 -0.10 0.04 0.02 0.22 0.02 22 8 -0.04 -0.07 0.04 0.05 0.08 -0.04 -0.06 -0.13 0.05 23 1 -0.01 0.04 0.00 0.02 -0.03 0.00 -0.02 -0.01 -0.05 31 32 33 A A A Frequencies -- 1039.8535 1112.8050 1169.1744 Red. masses -- 2.2086 2.0430 1.9059 Frc consts -- 1.4071 1.4906 1.5350 IR Inten -- 14.4488 3.2949 4.1701 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.07 0.07 -0.02 -0.26 -0.12 -0.03 -0.04 -0.01 2 6 0.12 0.00 0.03 0.04 0.03 -0.06 0.01 0.01 0.00 3 1 -0.19 0.28 0.12 -0.05 0.17 0.20 -0.02 0.04 0.03 4 1 0.02 -0.43 -0.32 -0.04 -0.12 0.06 -0.02 -0.06 0.00 5 6 0.00 -0.01 0.00 -0.06 -0.03 0.05 -0.04 -0.01 0.00 6 6 -0.04 0.12 0.15 -0.04 -0.08 0.02 -0.12 -0.13 0.04 7 1 -0.15 0.05 0.11 0.39 -0.06 0.07 -0.34 -0.35 -0.07 8 6 0.01 0.00 -0.02 -0.11 0.14 -0.09 0.18 0.07 -0.01 9 1 0.04 0.03 0.02 0.01 0.18 -0.06 0.74 0.19 0.12 10 6 0.00 0.00 0.01 0.06 -0.13 0.08 -0.09 0.03 -0.03 11 1 0.03 -0.02 0.00 0.53 -0.01 0.21 -0.07 0.05 -0.02 12 1 -0.04 0.02 -0.03 0.23 0.14 -0.03 -0.03 0.07 -0.04 13 1 0.01 0.00 -0.02 -0.14 0.10 -0.15 -0.13 0.08 -0.10 14 6 -0.11 -0.01 -0.01 0.01 0.05 -0.01 0.02 0.02 0.00 15 1 0.12 -0.13 0.36 0.00 0.00 -0.20 -0.01 0.01 -0.08 16 1 0.19 0.01 0.04 -0.03 -0.07 0.14 -0.05 -0.03 0.04 17 1 0.07 0.15 -0.40 -0.03 -0.07 -0.10 -0.04 -0.07 0.05 18 8 0.00 0.00 -0.08 0.03 0.00 -0.01 0.02 0.01 0.01 19 8 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.04 -0.01 0.01 0.03 -0.03 0.00 0.01 -0.03 21 8 0.00 -0.13 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.02 0.06 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.02 0.02 34 35 36 A A A Frequencies -- 1193.2782 1236.3645 1290.3944 Red. masses -- 2.2150 2.6161 3.0188 Frc consts -- 1.8583 2.3561 2.9616 IR Inten -- 21.1061 16.2194 8.1958 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.25 0.10 0.02 -0.12 -0.04 0.25 -0.23 -0.16 2 6 -0.08 -0.04 0.05 0.03 -0.08 -0.02 -0.08 0.05 -0.08 3 1 0.10 -0.25 -0.21 0.04 -0.13 -0.19 0.23 -0.15 0.19 4 1 0.05 0.29 0.01 0.03 -0.22 -0.24 -0.11 0.11 0.28 5 6 0.18 0.10 -0.11 -0.04 0.28 0.17 0.24 -0.10 0.24 6 6 0.02 -0.08 0.05 -0.03 -0.03 -0.03 -0.13 0.05 -0.05 7 1 -0.43 -0.07 0.00 0.36 -0.27 -0.09 0.07 0.00 -0.05 8 6 -0.03 0.11 -0.07 -0.02 0.01 0.00 -0.03 -0.03 0.01 9 1 -0.08 0.12 -0.06 0.12 0.03 0.02 0.33 0.03 0.07 10 6 0.01 -0.08 0.04 0.01 0.00 0.00 0.03 0.04 -0.02 11 1 0.28 0.00 0.13 0.00 0.00 0.00 -0.08 -0.02 -0.06 12 1 0.13 0.12 -0.05 0.01 -0.01 0.02 -0.04 -0.09 0.05 13 1 -0.11 0.06 -0.12 0.02 -0.01 0.02 0.09 -0.05 0.09 14 6 -0.07 -0.05 0.03 0.01 -0.12 -0.07 -0.09 0.04 -0.05 15 1 0.07 -0.09 0.34 -0.14 0.16 0.24 0.12 -0.16 -0.05 16 1 0.18 0.05 -0.03 -0.02 0.17 -0.45 0.23 0.07 -0.03 17 1 0.07 0.16 -0.11 0.09 0.23 0.19 0.03 0.09 -0.40 18 8 -0.03 -0.01 0.01 -0.02 -0.04 -0.03 -0.04 -0.02 -0.03 19 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 20 1 -0.01 -0.05 0.06 0.02 -0.02 0.11 0.00 -0.07 0.16 21 8 0.00 0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.00 22 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.03 -0.04 0.02 0.04 -0.04 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1309.3647 1349.0356 1398.7546 Red. masses -- 1.3468 1.3230 1.1363 Frc consts -- 1.3605 1.4186 1.3099 IR Inten -- 1.3051 4.3376 68.5299 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.07 0.04 -0.01 -0.09 -0.04 0.04 -0.01 -0.01 2 6 -0.01 -0.01 0.02 0.01 0.00 -0.03 -0.01 0.00 0.00 3 1 -0.01 -0.03 -0.06 0.05 -0.02 0.03 0.00 -0.01 0.01 4 1 0.02 0.04 -0.03 -0.03 -0.08 0.04 0.01 0.02 -0.01 5 6 0.02 0.04 -0.08 -0.03 0.01 0.11 0.02 0.01 0.02 6 6 -0.07 -0.08 0.03 0.03 -0.08 -0.01 -0.02 0.00 0.00 7 1 0.45 0.58 0.35 -0.48 0.70 0.26 0.05 0.00 0.00 8 6 -0.06 -0.02 0.02 0.06 0.02 0.01 0.02 0.00 0.00 9 1 0.43 0.05 0.09 -0.22 -0.02 -0.04 -0.06 -0.01 -0.01 10 6 0.01 0.04 -0.02 -0.02 -0.02 0.01 0.01 -0.01 0.00 11 1 -0.01 -0.02 -0.05 -0.01 0.02 0.03 -0.07 0.03 0.02 12 1 0.00 -0.11 0.09 0.00 0.07 -0.05 -0.07 0.02 -0.07 13 1 0.10 -0.07 0.12 -0.06 0.04 -0.07 -0.06 0.05 -0.01 14 6 -0.01 0.00 0.01 0.02 -0.02 0.00 -0.01 -0.01 0.02 15 1 0.04 -0.03 0.11 -0.09 0.06 -0.13 -0.05 0.01 -0.08 16 1 0.02 -0.04 0.07 -0.06 0.08 -0.16 0.02 0.06 -0.07 17 1 -0.03 -0.02 0.06 0.05 0.03 -0.09 0.05 0.06 -0.10 18 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.05 0.00 0.03 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 -0.03 0.02 20 1 0.00 0.02 -0.04 0.00 -0.02 0.06 0.04 0.37 -0.88 21 8 0.01 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.02 0.07 -0.04 0.04 0.11 -0.04 0.01 0.05 -0.01 40 41 42 A A A Frequencies -- 1405.3139 1409.6953 1427.5208 Red. masses -- 1.2158 1.3362 1.2694 Frc consts -- 1.4147 1.5644 1.5241 IR Inten -- 8.0522 14.4656 20.5926 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.08 -0.02 -0.10 0.44 0.07 -0.07 0.26 0.06 2 6 0.00 0.02 0.01 0.03 -0.10 -0.08 0.02 -0.06 -0.03 3 1 0.03 -0.03 -0.06 -0.24 0.26 0.38 -0.21 0.19 0.17 4 1 -0.02 -0.06 -0.05 0.09 0.31 0.33 0.09 0.25 0.15 5 6 -0.01 0.00 0.00 0.00 0.02 0.06 -0.01 0.01 -0.02 6 6 0.05 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 7 1 -0.18 -0.04 -0.04 -0.09 0.04 0.00 0.01 -0.07 -0.03 8 6 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.05 -0.01 -0.01 9 1 0.15 0.01 0.02 -0.02 -0.01 -0.01 0.22 0.03 0.04 10 6 -0.09 0.05 -0.03 -0.03 0.01 -0.01 0.04 0.00 0.00 11 1 0.43 -0.20 -0.11 0.11 -0.05 -0.03 -0.06 0.04 0.01 12 1 0.42 -0.09 0.40 0.13 0.00 0.10 -0.14 -0.06 -0.06 13 1 0.36 -0.31 -0.01 0.10 -0.08 -0.03 -0.08 0.07 0.10 14 6 0.01 -0.01 0.03 0.00 0.01 -0.08 0.01 -0.03 0.11 15 1 -0.06 0.01 -0.14 0.05 0.05 0.25 -0.16 0.00 -0.40 16 1 -0.04 0.09 -0.12 0.02 -0.18 0.20 -0.06 0.27 -0.34 17 1 0.05 0.01 -0.14 -0.06 0.03 0.24 0.15 0.04 -0.39 18 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.01 0.05 -0.13 0.00 0.04 -0.10 -0.01 -0.06 0.14 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.04 0.12 -0.05 43 44 45 A A A Frequencies -- 1434.8457 1438.1329 1478.8437 Red. masses -- 1.4498 1.2817 1.0871 Frc consts -- 1.7586 1.5618 1.4008 IR Inten -- 5.9356 34.8160 7.5705 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.08 -0.02 0.03 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.06 -0.05 -0.05 -0.03 0.02 0.01 0.00 0.00 0.00 4 1 -0.04 -0.11 0.00 0.02 0.05 -0.03 0.00 0.00 0.01 5 6 -0.02 -0.01 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.11 0.01 0.00 -0.08 0.01 -0.01 -0.01 0.00 0.00 7 1 -0.35 -0.05 -0.07 0.28 -0.06 -0.01 0.01 0.00 0.00 8 6 -0.12 -0.01 -0.03 0.09 0.01 0.02 0.03 -0.01 0.00 9 1 0.39 0.07 0.06 -0.32 -0.06 -0.05 -0.06 -0.02 0.00 10 6 0.06 0.00 0.00 -0.05 0.00 0.00 -0.04 -0.02 -0.06 11 1 -0.02 0.04 0.02 0.04 -0.03 -0.01 0.36 0.49 0.34 12 1 -0.16 -0.11 -0.04 0.15 0.09 0.04 -0.13 0.09 -0.19 13 1 -0.08 0.06 0.18 0.08 -0.07 -0.13 0.06 -0.25 0.61 14 6 0.01 0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.07 0.01 0.17 0.05 -0.07 -0.05 -0.01 0.00 -0.01 16 1 -0.07 -0.10 0.10 0.07 0.04 -0.02 0.02 0.00 0.01 17 1 -0.08 -0.08 0.13 -0.01 -0.02 -0.01 0.01 0.02 0.01 18 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.04 -0.08 0.00 -0.04 0.09 0.00 0.00 0.00 21 8 -0.04 0.00 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 22 8 0.02 -0.03 0.01 0.03 -0.03 0.02 0.00 0.00 0.00 23 1 0.20 0.59 -0.25 0.25 0.73 -0.31 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1484.7559 1487.0004 1493.0739 Red. masses -- 1.0554 1.0601 1.0460 Frc consts -- 1.3708 1.3811 1.3739 IR Inten -- 2.0833 7.0147 0.1865 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.29 -0.04 0.02 0.07 0.01 0.46 0.03 -0.02 2 6 0.02 -0.02 0.02 0.00 0.00 -0.01 -0.03 -0.02 0.01 3 1 -0.31 0.18 -0.33 0.06 -0.03 0.07 -0.06 0.08 0.24 4 1 0.14 0.31 -0.03 -0.03 -0.06 0.02 0.09 0.09 -0.36 5 6 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.01 0.01 6 6 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.01 0.00 0.00 -0.05 -0.03 0.00 0.01 0.00 0.00 9 1 0.02 0.00 0.00 0.16 0.01 0.05 -0.04 -0.01 -0.01 10 6 0.00 -0.01 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 11 1 -0.05 0.05 0.03 -0.38 0.29 0.16 0.05 -0.01 -0.01 12 1 0.04 0.08 -0.04 0.29 0.52 -0.25 -0.03 -0.04 0.02 13 1 0.06 -0.04 -0.03 0.36 -0.23 -0.27 -0.03 0.01 0.04 14 6 -0.02 0.03 0.00 0.01 0.00 0.01 0.03 0.03 0.00 15 1 0.34 -0.36 -0.04 -0.03 0.05 0.03 0.11 0.01 0.28 16 1 0.16 0.19 -0.19 -0.10 -0.01 -0.01 -0.48 0.01 -0.12 17 1 -0.20 -0.30 0.15 0.01 -0.03 -0.07 -0.11 -0.41 -0.24 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 49 50 51 A A A Frequencies -- 1501.6625 1518.5363 3008.3478 Red. masses -- 1.0600 1.0653 1.0467 Frc consts -- 1.4084 1.4474 5.5814 IR Inten -- 8.3728 5.9170 14.5822 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.34 -0.06 0.51 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 3 1 -0.33 0.21 -0.27 -0.05 0.09 0.29 0.00 0.00 0.00 4 1 0.17 0.36 -0.19 0.08 0.05 -0.42 0.00 0.00 0.00 5 6 0.02 -0.04 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.02 0.00 -0.07 0.03 0.01 0.00 -0.01 0.02 8 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.00 0.01 0.07 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 11 1 -0.03 0.01 0.01 -0.03 0.02 0.01 0.05 0.18 -0.30 12 1 0.01 0.03 -0.02 0.01 0.02 -0.02 -0.39 0.51 0.60 13 1 0.02 -0.01 -0.02 0.02 -0.01 -0.01 -0.18 -0.24 -0.07 14 6 0.01 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.30 0.34 0.07 0.02 -0.12 -0.27 0.00 0.00 0.00 16 1 -0.12 -0.21 0.23 0.45 0.05 0.05 0.00 0.00 0.00 17 1 0.17 0.30 -0.12 0.02 0.24 0.29 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3039.2448 3056.8605 3069.3837 Red. masses -- 1.0819 1.0374 1.0356 Frc consts -- 5.8881 5.7112 5.7484 IR Inten -- 7.4747 14.0197 13.4230 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.03 -0.05 0.13 -0.49 0.00 0.01 -0.06 2 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.00 0.00 0.00 3 1 -0.01 -0.01 0.00 -0.31 -0.34 0.09 -0.03 -0.03 0.01 4 1 0.02 -0.01 0.01 0.66 -0.23 0.13 0.07 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 -0.38 0.92 0.00 0.01 -0.03 0.00 0.01 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.05 15 1 -0.01 -0.01 0.00 0.04 0.04 -0.01 -0.40 -0.37 0.10 16 1 0.00 0.01 0.00 0.01 -0.04 -0.03 -0.08 0.42 0.29 17 1 0.01 0.00 0.00 -0.07 0.03 -0.01 0.58 -0.25 0.13 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3072.2848 3121.2744 3133.1372 Red. masses -- 1.0857 1.1010 1.1006 Frc consts -- 6.0381 6.3196 6.3655 IR Inten -- 15.6280 18.7189 13.8563 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.13 0.49 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.04 3 1 0.00 0.00 0.00 0.01 0.01 0.00 0.31 0.37 -0.11 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.63 -0.23 0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 -0.09 0.06 0.00 -0.01 0.01 10 6 0.00 -0.01 -0.08 -0.04 -0.08 0.02 0.00 0.00 0.00 11 1 -0.09 -0.44 0.64 0.05 0.27 -0.43 0.00 0.00 0.00 12 1 -0.20 0.27 0.29 -0.05 0.03 0.06 0.00 0.00 0.00 13 1 0.27 0.33 0.07 0.52 0.65 0.17 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.08 0.02 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.01 -0.01 0.00 0.01 0.00 0.00 -0.09 0.04 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3145.5712 3147.9948 3158.5775 Red. masses -- 1.1023 1.1018 1.1026 Frc consts -- 6.4260 6.4330 6.4812 IR Inten -- 15.1875 16.5452 7.4925 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.10 0.40 0.05 -0.13 0.53 0.00 0.00 -0.01 2 6 0.01 0.03 -0.04 0.03 0.05 -0.05 0.00 0.00 0.00 3 1 -0.20 -0.22 0.05 -0.43 -0.49 0.12 0.02 0.03 -0.01 4 1 0.09 -0.03 0.01 -0.03 0.02 -0.02 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.01 0.00 0.05 -0.03 0.00 -0.04 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 14 6 -0.08 0.00 0.01 0.05 0.00 0.00 0.00 -0.09 -0.03 15 1 0.41 0.40 -0.12 -0.23 -0.23 0.07 0.34 0.31 -0.10 16 1 0.00 -0.10 -0.07 -0.01 0.09 0.06 -0.13 0.67 0.48 17 1 0.54 -0.25 0.13 -0.31 0.14 -0.08 -0.24 0.09 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3197.5583 3767.4758 3835.5836 Red. masses -- 1.0881 1.0676 1.0684 Frc consts -- 6.5547 8.9283 9.2611 IR Inten -- 16.9175 62.6322 40.0446 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.84 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.01 20 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.86 -0.46 -0.21 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.06 -0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.96 0.17 -0.23 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1130.151151676.119992083.05744 X 0.99979 -0.00666 0.01939 Y 0.00693 0.99988 -0.01396 Z -0.01929 0.01409 0.99971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07664 0.05168 0.04158 Rotational constants (GHZ): 1.59690 1.07674 0.86639 Zero-point vibrational energy 501374.5 (Joules/Mol) 119.83138 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.21 96.02 135.96 184.69 201.58 (Kelvin) 270.95 298.29 328.45 355.25 402.62 413.64 415.69 457.68 529.96 554.41 606.10 675.90 695.63 759.48 823.80 865.34 1136.31 1267.82 1365.92 1372.45 1378.80 1410.41 1448.72 1451.84 1478.71 1496.12 1601.08 1682.18 1716.86 1778.85 1856.59 1883.88 1940.96 2012.49 2021.93 2028.23 2053.88 2064.42 2069.15 2127.72 2136.23 2139.46 2148.20 2160.55 2184.83 4328.34 4372.79 4398.13 4416.15 4420.33 4490.81 4507.88 4525.77 4529.26 4544.48 4600.57 5420.55 5518.54 Zero-point correction= 0.190963 (Hartree/Particle) Thermal correction to Energy= 0.204015 Thermal correction to Enthalpy= 0.204960 Thermal correction to Gibbs Free Energy= 0.151370 Sum of electronic and zero-point Energies= -536.965415 Sum of electronic and thermal Energies= -536.952364 Sum of electronic and thermal Enthalpies= -536.951419 Sum of electronic and thermal Free Energies= -537.005009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.022 46.744 112.789 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.758 Vibrational 126.244 40.782 40.745 Vibration 1 0.594 1.984 5.827 Vibration 2 0.598 1.970 4.247 Vibration 3 0.603 1.953 3.565 Vibration 4 0.611 1.925 2.970 Vibration 5 0.615 1.913 2.802 Vibration 6 0.633 1.856 2.244 Vibration 7 0.641 1.829 2.067 Vibration 8 0.651 1.798 1.892 Vibration 9 0.661 1.768 1.753 Vibration 10 0.680 1.711 1.535 Vibration 11 0.685 1.697 1.489 Vibration 12 0.685 1.694 1.480 Vibration 13 0.705 1.639 1.320 Vibration 14 0.741 1.537 1.087 Vibration 15 0.754 1.501 1.018 Vibration 16 0.784 1.424 0.888 Vibration 17 0.827 1.317 0.738 Vibration 18 0.840 1.287 0.701 Vibration 19 0.883 1.188 0.592 Vibration 20 0.929 1.091 0.499 Vibration 21 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.237011D-69 -69.625231 -160.318020 Total V=0 0.162807D+19 18.211673 41.933928 Vib (Bot) 0.232933D-83 -83.632769 -192.571568 Vib (Bot) 1 0.689375D+01 0.838456 1.930615 Vib (Bot) 2 0.309181D+01 0.490213 1.128757 Vib (Bot) 3 0.217400D+01 0.337260 0.776569 Vib (Bot) 4 0.158884D+01 0.201079 0.463003 Vib (Bot) 5 0.145127D+01 0.161749 0.372441 Vib (Bot) 6 0.106340D+01 0.026697 0.061473 Vib (Bot) 7 0.959039D+00 -0.018164 -0.041823 Vib (Bot) 8 0.863435D+00 -0.063770 -0.146837 Vib (Bot) 9 0.791593D+00 -0.101498 -0.233707 Vib (Bot) 10 0.687113D+00 -0.162972 -0.375256 Vib (Bot) 11 0.666076D+00 -0.176476 -0.406351 Vib (Bot) 12 0.662282D+00 -0.178957 -0.412064 Vib (Bot) 13 0.591621D+00 -0.227956 -0.524889 Vib (Bot) 14 0.494832D+00 -0.305542 -0.703537 Vib (Bot) 15 0.467462D+00 -0.330254 -0.760438 Vib (Bot) 16 0.416414D+00 -0.380475 -0.876075 Vib (Bot) 17 0.359121D+00 -0.444760 -1.024097 Vib (Bot) 18 0.344883D+00 -0.462328 -1.064549 Vib (Bot) 19 0.303574D+00 -0.517736 -1.192131 Vib (Bot) 20 0.268113D+00 -0.571682 -1.316346 Vib (Bot) 21 0.247903D+00 -0.605718 -1.394718 Vib (V=0) 0.160006D+05 4.204135 9.680379 Vib (V=0) 1 0.741186D+01 0.869927 2.003081 Vib (V=0) 2 0.363198D+01 0.560144 1.289778 Vib (V=0) 3 0.273076D+01 0.436283 1.004579 Vib (V=0) 4 0.216565D+01 0.335589 0.772723 Vib (V=0) 5 0.203499D+01 0.308562 0.710491 Vib (V=0) 6 0.167508D+01 0.224037 0.515864 Vib (V=0) 7 0.158155D+01 0.199084 0.458407 Vib (V=0) 8 0.149776D+01 0.175441 0.403969 Vib (V=0) 9 0.143628D+01 0.157239 0.362056 Vib (V=0) 10 0.134978D+01 0.130263 0.299941 Vib (V=0) 11 0.133286D+01 0.124785 0.287328 Vib (V=0) 12 0.132983D+01 0.123796 0.285051 Vib (V=0) 13 0.127461D+01 0.105376 0.242638 Vib (V=0) 14 0.120346D+01 0.080432 0.185202 Vib (V=0) 15 0.118449D+01 0.073530 0.169308 Vib (V=0) 16 0.115069D+01 0.060959 0.140364 Vib (V=0) 17 0.111560D+01 0.047510 0.109395 Vib (V=0) 18 0.110741D+01 0.044308 0.102022 Vib (V=0) 19 0.108494D+01 0.035406 0.081526 Vib (V=0) 20 0.106735D+01 0.028306 0.065178 Vib (V=0) 21 0.105808D+01 0.024519 0.056458 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.711079D+06 5.851918 13.474539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003660 0.000001995 -0.000007478 2 6 0.000003405 0.000006660 0.000007593 3 1 -0.000005630 -0.000001589 -0.000004145 4 1 0.000002547 0.000000798 0.000003204 5 6 0.000013674 0.000003895 0.000012774 6 6 -0.000017549 0.000021544 -0.000000352 7 1 0.000006172 -0.000003389 -0.000005612 8 6 0.000009362 -0.000019969 -0.000010596 9 1 -0.000006466 -0.000004590 0.000010368 10 6 0.000007237 0.000007553 0.000001083 11 1 0.000000181 0.000004859 -0.000001549 12 1 -0.000003896 -0.000000224 0.000002998 13 1 -0.000002822 -0.000003798 -0.000004452 14 6 -0.000009275 0.000001160 -0.000011190 15 1 -0.000003888 -0.000003289 -0.000001304 16 1 -0.000000142 0.000003473 0.000002803 17 1 0.000003770 0.000000051 0.000002755 18 8 -0.000003087 0.000008605 -0.000023663 19 8 -0.000017246 -0.000005827 0.000029727 20 1 0.000015670 -0.000008147 -0.000002629 21 8 -0.000005789 -0.000032207 0.000007093 22 8 -0.000000612 0.000023491 -0.000009768 23 1 0.000018044 -0.000001054 0.000002341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032207 RMS 0.000010077 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029467 RMS 0.000006428 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00018 0.00074 0.00152 0.00260 0.00707 Eigenvalues --- 0.00788 0.00906 0.01119 0.01776 0.03075 Eigenvalues --- 0.04210 0.04295 0.04431 0.04508 0.04561 Eigenvalues --- 0.04595 0.05477 0.05645 0.06382 0.06848 Eigenvalues --- 0.07396 0.07875 0.11124 0.12038 0.12150 Eigenvalues --- 0.12561 0.13430 0.13544 0.13884 0.14079 Eigenvalues --- 0.14438 0.15092 0.16268 0.17361 0.18358 Eigenvalues --- 0.18707 0.19598 0.20138 0.21532 0.24682 Eigenvalues --- 0.26680 0.28177 0.29082 0.31134 0.31358 Eigenvalues --- 0.32360 0.33239 0.33756 0.33933 0.33972 Eigenvalues --- 0.34318 0.34401 0.34573 0.34701 0.34941 Eigenvalues --- 0.35149 0.35235 0.36007 0.36260 0.43121 Eigenvalues --- 0.46125 0.50960 0.52749 Angle between quadratic step and forces= 82.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00684044 RMS(Int)= 0.00005690 Iteration 2 RMS(Cart)= 0.00005995 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 0.00001 0.00000 0.00002 0.00002 2.05726 R2 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R3 2.06142 0.00000 0.00000 0.00001 0.00001 2.06142 R4 2.87488 -0.00001 0.00000 0.00000 0.00000 2.87487 R5 2.91253 -0.00001 0.00000 0.00003 0.00003 2.91256 R6 2.87525 -0.00001 0.00000 -0.00004 -0.00004 2.87521 R7 2.73366 -0.00001 0.00000 -0.00002 -0.00002 2.73364 R8 2.06928 0.00000 0.00000 0.00009 0.00009 2.06937 R9 2.80562 0.00001 0.00000 -0.00003 -0.00003 2.80558 R10 2.71525 -0.00001 0.00000 -0.00015 -0.00015 2.71510 R11 2.04373 0.00001 0.00000 0.00004 0.00004 2.04377 R12 2.80016 0.00000 0.00000 0.00001 0.00001 2.80018 R13 2.06369 0.00000 0.00000 -0.00024 -0.00024 2.06345 R14 2.07183 0.00000 0.00000 0.00003 0.00003 2.07186 R15 2.05909 0.00001 0.00000 0.00023 0.00023 2.05932 R16 2.05702 0.00000 0.00000 0.00001 0.00001 2.05703 R17 2.05528 0.00000 0.00000 0.00002 0.00002 2.05530 R18 2.05802 0.00000 0.00000 0.00002 0.00002 2.05803 R19 2.69541 -0.00003 0.00000 -0.00009 -0.00009 2.69532 R20 1.81811 0.00002 0.00000 0.00003 0.00003 1.81815 R21 2.69026 0.00003 0.00000 0.00008 0.00008 2.69034 R22 1.82626 0.00002 0.00000 0.00004 0.00004 1.82630 A1 1.88648 0.00000 0.00000 -0.00003 -0.00003 1.88645 A2 1.90352 0.00000 0.00000 0.00003 0.00003 1.90355 A3 1.94478 0.00000 0.00000 0.00000 0.00000 1.94479 A4 1.88629 0.00000 0.00000 -0.00005 -0.00005 1.88624 A5 1.92602 0.00000 0.00000 0.00011 0.00011 1.92614 A6 1.91552 0.00000 0.00000 -0.00006 -0.00006 1.91546 A7 1.94490 0.00000 0.00000 0.00007 0.00007 1.94497 A8 1.95005 0.00001 0.00000 0.00006 0.00006 1.95011 A9 1.92757 0.00000 0.00000 -0.00006 -0.00006 1.92750 A10 1.95889 -0.00001 0.00000 -0.00011 -0.00011 1.95877 A11 1.89880 0.00000 0.00000 -0.00003 -0.00003 1.89877 A12 1.77616 0.00000 0.00000 0.00007 0.00007 1.77623 A13 1.89176 0.00000 0.00000 -0.00007 -0.00007 1.89169 A14 1.99533 0.00000 0.00000 0.00005 0.00005 1.99538 A15 1.93447 -0.00001 0.00000 0.00002 0.00002 1.93449 A16 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91508 A17 1.86082 0.00000 0.00000 -0.00001 -0.00001 1.86081 A18 1.86183 0.00001 0.00000 0.00001 0.00001 1.86185 A19 2.09273 0.00001 0.00000 0.00027 0.00027 2.09300 A20 2.09493 -0.00001 0.00000 0.00019 0.00019 2.09511 A21 2.07936 0.00000 0.00000 -0.00040 -0.00040 2.07896 A22 1.94196 0.00000 0.00000 0.00014 0.00014 1.94210 A23 1.93828 0.00000 0.00000 0.00020 0.00020 1.93848 A24 1.94889 0.00000 0.00000 -0.00027 -0.00027 1.94862 A25 1.85564 0.00000 0.00000 0.00036 0.00036 1.85600 A26 1.89973 0.00000 0.00000 0.00025 0.00025 1.89998 A27 1.87566 0.00000 0.00000 -0.00067 -0.00067 1.87499 A28 1.92298 0.00000 0.00000 -0.00005 -0.00005 1.92292 A29 1.93086 0.00000 0.00000 -0.00003 -0.00003 1.93083 A30 1.91952 0.00000 0.00000 0.00006 0.00006 1.91957 A31 1.89064 0.00000 0.00000 -0.00002 -0.00002 1.89062 A32 1.89192 0.00000 0.00000 0.00008 0.00008 1.89200 A33 1.90723 0.00000 0.00000 -0.00003 -0.00003 1.90720 A34 1.92524 -0.00001 0.00000 -0.00001 -0.00001 1.92524 A35 1.76823 0.00000 0.00000 0.00004 0.00004 1.76827 A36 1.91793 0.00000 0.00000 0.00000 0.00000 1.91794 A37 1.78068 0.00001 0.00000 0.00000 0.00000 1.78068 D1 0.88256 0.00000 0.00000 -0.00028 -0.00028 0.88229 D2 3.08951 0.00000 0.00000 -0.00033 -0.00033 3.08918 D3 -1.23003 0.00000 0.00000 -0.00025 -0.00025 -1.23028 D4 -1.21335 0.00000 0.00000 -0.00031 -0.00031 -1.21367 D5 0.99360 0.00000 0.00000 -0.00036 -0.00036 0.99323 D6 2.95724 0.00000 0.00000 -0.00028 -0.00028 2.95696 D7 2.99287 0.00000 0.00000 -0.00028 -0.00028 2.99259 D8 -1.08337 0.00000 0.00000 -0.00033 -0.00033 -1.08370 D9 0.88028 0.00000 0.00000 -0.00025 -0.00025 0.88002 D10 -1.12167 0.00000 0.00000 0.00022 0.00022 -1.12145 D11 1.02030 0.00000 0.00000 0.00019 0.00019 1.02049 D12 3.12509 0.00000 0.00000 0.00026 0.00026 3.12535 D13 2.95942 0.00000 0.00000 0.00018 0.00018 2.95960 D14 -1.18179 0.00000 0.00000 0.00015 0.00015 -1.18164 D15 0.92299 0.00000 0.00000 0.00022 0.00022 0.92321 D16 1.00764 0.00000 0.00000 0.00017 0.00017 1.00781 D17 -3.13357 0.00000 0.00000 0.00014 0.00014 -3.13343 D18 -1.02878 0.00000 0.00000 0.00021 0.00021 -1.02857 D19 -1.09710 0.00000 0.00000 -0.00039 -0.00039 -1.09749 D20 3.09598 0.00000 0.00000 -0.00031 -0.00031 3.09567 D21 0.98742 0.00000 0.00000 -0.00029 -0.00029 0.98713 D22 1.10220 0.00000 0.00000 -0.00034 -0.00034 1.10186 D23 -0.98791 0.00000 0.00000 -0.00026 -0.00026 -0.98817 D24 -3.09647 0.00000 0.00000 -0.00024 -0.00024 -3.09670 D25 3.12933 0.00000 0.00000 -0.00038 -0.00038 3.12896 D26 1.03923 0.00000 0.00000 -0.00030 -0.00030 1.03892 D27 -1.06933 0.00000 0.00000 -0.00028 -0.00028 -1.06961 D28 0.98357 -0.00001 0.00000 -0.00032 -0.00032 0.98325 D29 -1.15624 -0.00001 0.00000 -0.00035 -0.00035 -1.15658 D30 3.05642 0.00000 0.00000 -0.00024 -0.00024 3.05618 D31 0.32276 0.00000 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File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 01:29:30 2017.