Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23279.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- melibiose_7769 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.265 1.2197 1.9302 O 0.9792 0.6197 2.3528 O -0.6627 0.7644 0.6193 C -0.2146 2.7693 2.0041 C 2.175 1.0445 1.6661 C -0.9093 -0.6485 0.5189 C 1.091 3.3362 1.386 O -1.3551 3.3489 1.3703 C 2.3491 2.5743 1.8862 C 3.3732 0.205 2.171 C -1.4494 -1.0558 -0.8702 O 1.2202 4.7268 1.6783 O 2.5655 2.8275 3.276 O 3.2057 -1.1781 1.8798 C -1.7286 -2.5861 -0.9369 O -0.5083 -0.6749 -1.8984 C -2.1832 -3.0008 -2.3599 O -2.7157 -2.962 0.024 C -0.9161 -0.9634 -3.2529 C -1.2136 -2.4736 -3.4503 O -2.2909 -4.4207 -2.4459 O 0.1263 -0.5528 -4.1321 O -1.777 -2.7095 -4.7394 H -1.024 0.9065 2.6548 H -0.252 3.0618 3.0578 H 2.084 0.8435 0.5917 H -1.6536 -0.9348 1.2676 H 0.0121 -1.203 0.7183 H 1.0355 3.2456 0.2968 H -2.1348 2.941 1.8023 H 3.2274 2.9301 1.3405 H 4.2988 0.538 1.6955 H 3.4853 0.3063 3.2517 H -2.3839 -0.5052 -1.0244 H 0.4032 5.1456 1.3353 H 2.6866 3.7957 3.3583 H 3.9998 -1.6114 2.2598 H -0.8081 -3.1261 -0.6923 H -3.1806 -2.5889 -2.5403 H -2.7632 -3.9398 -0.0135 H -1.7984 -0.3696 -3.5057 H -0.273 -3.0294 -3.3886 H -2.9353 -4.6744 -1.7515 H 0.2023 0.4172 -4.011 H -1.1239 -2.3588 -5.3802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4445 estimate D2E/DX2 ! ! R2 R(1,3) 1.4436 estimate D2E/DX2 ! ! R3 R(1,4) 1.5522 estimate D2E/DX2 ! ! R4 R(1,24) 1.0951 estimate D2E/DX2 ! ! R5 R(2,5) 1.4429 estimate D2E/DX2 ! ! R6 R(3,6) 1.4378 estimate D2E/DX2 ! ! R7 R(4,7) 1.5518 estimate D2E/DX2 ! ! R8 R(4,8) 1.4277 estimate D2E/DX2 ! ! R9 R(4,25) 1.0942 estimate D2E/DX2 ! ! R10 R(5,9) 1.5553 estimate D2E/DX2 ! ! R11 R(5,10) 1.5477 estimate D2E/DX2 ! ! R12 R(5,26) 1.0968 estimate D2E/DX2 ! ! R13 R(6,11) 1.5451 estimate D2E/DX2 ! ! R14 R(6,27) 1.0938 estimate D2E/DX2 ! ! R15 R(6,28) 1.0937 estimate D2E/DX2 ! ! R16 R(7,9) 1.5535 estimate D2E/DX2 ! ! R17 R(7,12) 1.4268 estimate D2E/DX2 ! ! R18 R(7,29) 1.0944 estimate D2E/DX2 ! ! R19 R(8,30) 0.9803 estimate D2E/DX2 ! ! R20 R(9,13) 1.4292 estimate D2E/DX2 ! ! R21 R(9,31) 1.0935 estimate D2E/DX2 ! ! R22 R(10,14) 1.4233 estimate D2E/DX2 ! ! R23 R(10,32) 1.0926 estimate D2E/DX2 ! ! R24 R(10,33) 1.0912 estimate D2E/DX2 ! ! R25 R(11,15) 1.557 estimate D2E/DX2 ! ! R26 R(11,16) 1.445 estimate D2E/DX2 ! ! R27 R(11,34) 1.0955 estimate D2E/DX2 ! ! R28 R(12,35) 0.9801 estimate D2E/DX2 ! ! R29 R(13,36) 0.9792 estimate D2E/DX2 ! ! R30 R(14,37) 0.9812 estimate D2E/DX2 ! ! R31 R(15,17) 1.5503 estimate D2E/DX2 ! ! R32 R(15,18) 1.4279 estimate D2E/DX2 ! ! R33 R(15,38) 1.0949 estimate D2E/DX2 ! ! R34 R(16,19) 1.4437 estimate D2E/DX2 ! ! R35 R(17,20) 1.5515 estimate D2E/DX2 ! ! R36 R(17,21) 1.4266 estimate D2E/DX2 ! ! R37 R(17,39) 1.0941 estimate D2E/DX2 ! ! R38 R(18,40) 0.9797 estimate D2E/DX2 ! ! R39 R(19,20) 1.5518 estimate D2E/DX2 ! ! R40 R(19,22) 1.4241 estimate D2E/DX2 ! ! R41 R(19,41) 1.0931 estimate D2E/DX2 ! ! R42 R(20,23) 1.4265 estimate D2E/DX2 ! ! R43 R(20,42) 1.0943 estimate D2E/DX2 ! ! R44 R(21,43) 0.9807 estimate D2E/DX2 ! ! R45 R(22,44) 0.9805 estimate D2E/DX2 ! ! R46 R(23,45) 0.9799 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.8361 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.887 estimate D2E/DX2 ! ! A3 A(2,1,24) 106.5353 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.5339 estimate D2E/DX2 ! ! A5 A(3,1,24) 108.6458 estimate D2E/DX2 ! ! A6 A(4,1,24) 106.0533 estimate D2E/DX2 ! ! A7 A(1,2,5) 116.8917 estimate D2E/DX2 ! ! A8 A(1,3,6) 114.8728 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.9051 estimate D2E/DX2 ! ! A10 A(1,4,8) 110.9906 estimate D2E/DX2 ! ! A11 A(1,4,25) 108.1567 estimate D2E/DX2 ! ! A12 A(7,4,8) 110.302 estimate D2E/DX2 ! ! A13 A(7,4,25) 108.3414 estimate D2E/DX2 ! ! A14 A(8,4,25) 106.9581 estimate D2E/DX2 ! ! A15 A(2,5,9) 108.3605 estimate D2E/DX2 ! ! A16 A(2,5,10) 109.0658 estimate D2E/DX2 ! ! A17 A(2,5,26) 110.0889 estimate D2E/DX2 ! ! A18 A(9,5,10) 113.6213 estimate D2E/DX2 ! ! A19 A(9,5,26) 109.1569 estimate D2E/DX2 ! ! A20 A(10,5,26) 106.5222 estimate D2E/DX2 ! ! A21 A(3,6,11) 112.4448 estimate D2E/DX2 ! ! A22 A(3,6,27) 109.0334 estimate D2E/DX2 ! ! A23 A(3,6,28) 109.9375 estimate D2E/DX2 ! ! A24 A(11,6,27) 107.9699 estimate D2E/DX2 ! ! A25 A(11,6,28) 108.9507 estimate D2E/DX2 ! ! A26 A(27,6,28) 108.4063 estimate D2E/DX2 ! ! A27 A(4,7,9) 111.9588 estimate D2E/DX2 ! ! A28 A(4,7,12) 110.5257 estimate D2E/DX2 ! ! A29 A(4,7,29) 108.8761 estimate D2E/DX2 ! ! A30 A(9,7,12) 109.7964 estimate D2E/DX2 ! ! A31 A(9,7,29) 108.7186 estimate D2E/DX2 ! ! A32 A(12,7,29) 106.808 estimate D2E/DX2 ! ! A33 A(4,8,30) 105.7131 estimate D2E/DX2 ! ! A34 A(5,9,7) 110.2528 estimate D2E/DX2 ! ! A35 A(5,9,13) 109.1975 estimate D2E/DX2 ! ! A36 A(5,9,31) 109.8353 estimate D2E/DX2 ! ! A37 A(7,9,13) 110.4165 estimate D2E/DX2 ! ! A38 A(7,9,31) 109.2805 estimate D2E/DX2 ! ! A39 A(13,9,31) 107.8199 estimate D2E/DX2 ! ! A40 A(5,10,14) 111.6689 estimate D2E/DX2 ! ! A41 A(5,10,32) 110.3997 estimate D2E/DX2 ! ! A42 A(5,10,33) 110.6257 estimate D2E/DX2 ! ! A43 A(14,10,32) 107.8683 estimate D2E/DX2 ! ! A44 A(14,10,33) 107.7535 estimate D2E/DX2 ! ! A45 A(32,10,33) 108.4027 estimate D2E/DX2 ! ! A46 A(6,11,15) 111.1183 estimate D2E/DX2 ! ! A47 A(6,11,16) 110.0344 estimate D2E/DX2 ! ! A48 A(6,11,34) 106.9919 estimate D2E/DX2 ! ! A49 A(15,11,16) 110.2057 estimate D2E/DX2 ! ! A50 A(15,11,34) 109.571 estimate D2E/DX2 ! ! A51 A(16,11,34) 108.8393 estimate D2E/DX2 ! ! A52 A(7,12,35) 105.6216 estimate D2E/DX2 ! ! A53 A(9,13,36) 105.9999 estimate D2E/DX2 ! ! A54 A(10,14,37) 104.7528 estimate D2E/DX2 ! ! A55 A(11,15,17) 110.7815 estimate D2E/DX2 ! ! A56 A(11,15,18) 110.724 estimate D2E/DX2 ! ! A57 A(11,15,38) 108.9305 estimate D2E/DX2 ! ! A58 A(17,15,18) 110.1537 estimate D2E/DX2 ! ! A59 A(17,15,38) 108.6419 estimate D2E/DX2 ! ! A60 A(18,15,38) 107.5183 estimate D2E/DX2 ! ! A61 A(11,16,19) 115.5289 estimate D2E/DX2 ! ! A62 A(15,17,20) 111.7738 estimate D2E/DX2 ! ! A63 A(15,17,21) 110.1029 estimate D2E/DX2 ! ! A64 A(15,17,39) 108.5392 estimate D2E/DX2 ! ! A65 A(20,17,21) 110.0617 estimate D2E/DX2 ! ! A66 A(20,17,39) 109.021 estimate D2E/DX2 ! ! A67 A(21,17,39) 107.2148 estimate D2E/DX2 ! ! A68 A(15,18,40) 105.6942 estimate D2E/DX2 ! ! A69 A(16,19,20) 111.5908 estimate D2E/DX2 ! ! A70 A(16,19,22) 108.3516 estimate D2E/DX2 ! ! A71 A(16,19,41) 109.6585 estimate D2E/DX2 ! ! A72 A(20,19,22) 110.0214 estimate D2E/DX2 ! ! A73 A(20,19,41) 110.1502 estimate D2E/DX2 ! ! A74 A(22,19,41) 106.9412 estimate D2E/DX2 ! ! A75 A(17,20,19) 111.1678 estimate D2E/DX2 ! ! A76 A(17,20,23) 109.3967 estimate D2E/DX2 ! ! A77 A(17,20,42) 108.9637 estimate D2E/DX2 ! ! A78 A(19,20,23) 110.5856 estimate D2E/DX2 ! ! A79 A(19,20,42) 108.8039 estimate D2E/DX2 ! ! A80 A(23,20,42) 107.8454 estimate D2E/DX2 ! ! A81 A(17,21,43) 105.3313 estimate D2E/DX2 ! ! A82 A(19,22,44) 105.4096 estimate D2E/DX2 ! ! A83 A(20,23,45) 105.5779 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 70.2876 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -55.665 estimate D2E/DX2 ! ! D3 D(24,1,2,5) -171.1412 estimate D2E/DX2 ! ! D4 D(2,1,3,6) 61.9152 estimate D2E/DX2 ! ! D5 D(4,1,3,6) -171.939 estimate D2E/DX2 ! ! D6 D(24,1,3,6) -55.3943 estimate D2E/DX2 ! ! D7 D(2,1,4,7) 46.2369 estimate D2E/DX2 ! ! D8 D(2,1,4,8) 169.9356 estimate D2E/DX2 ! ! D9 D(2,1,4,25) -73.0253 estimate D2E/DX2 ! ! D10 D(3,1,4,7) -79.8809 estimate D2E/DX2 ! ! D11 D(3,1,4,8) 43.8178 estimate D2E/DX2 ! ! D12 D(3,1,4,25) 160.857 estimate D2E/DX2 ! ! D13 D(24,1,4,7) 162.0069 estimate D2E/DX2 ! ! D14 D(24,1,4,8) -74.2944 estimate D2E/DX2 ! ! D15 D(24,1,4,25) 42.7448 estimate D2E/DX2 ! ! D16 D(1,2,5,9) 60.7805 estimate D2E/DX2 ! ! D17 D(1,2,5,10) -175.0674 estimate D2E/DX2 ! ! D18 D(1,2,5,26) -58.5298 estimate D2E/DX2 ! ! D19 D(1,3,6,11) 174.9718 estimate D2E/DX2 ! ! D20 D(1,3,6,27) 55.2614 estimate D2E/DX2 ! ! D21 D(1,3,6,28) -63.4532 estimate D2E/DX2 ! ! D22 D(1,4,7,9) -46.9419 estimate D2E/DX2 ! ! D23 D(1,4,7,12) -169.6854 estimate D2E/DX2 ! ! D24 D(1,4,7,29) 73.2929 estimate D2E/DX2 ! ! D25 D(8,4,7,9) -171.0268 estimate D2E/DX2 ! ! D26 D(8,4,7,12) 66.2297 estimate D2E/DX2 ! ! D27 D(8,4,7,29) -50.7919 estimate D2E/DX2 ! ! D28 D(25,4,7,9) 72.2113 estimate D2E/DX2 ! ! D29 D(25,4,7,12) -50.5322 estimate D2E/DX2 ! ! D30 D(25,4,7,29) -167.5538 estimate D2E/DX2 ! ! D31 D(1,4,8,30) 54.862 estimate D2E/DX2 ! ! D32 D(7,4,8,30) 179.4727 estimate D2E/DX2 ! ! D33 D(25,4,8,30) -62.9086 estimate D2E/DX2 ! ! D34 D(2,5,9,7) -57.1833 estimate D2E/DX2 ! ! D35 D(2,5,9,13) 64.2965 estimate D2E/DX2 ! ! D36 D(2,5,9,31) -177.6639 estimate D2E/DX2 ! ! D37 D(10,5,9,7) -178.5689 estimate D2E/DX2 ! ! D38 D(10,5,9,13) -57.0891 estimate D2E/DX2 ! ! D39 D(10,5,9,31) 60.9504 estimate D2E/DX2 ! ! D40 D(26,5,9,7) 62.7119 estimate D2E/DX2 ! ! D41 D(26,5,9,13) -175.8083 estimate D2E/DX2 ! ! D42 D(26,5,9,31) -57.7688 estimate D2E/DX2 ! ! D43 D(2,5,10,14) 62.4054 estimate D2E/DX2 ! ! D44 D(2,5,10,32) -177.5938 estimate D2E/DX2 ! ! D45 D(2,5,10,33) -57.6029 estimate D2E/DX2 ! ! D46 D(9,5,10,14) -176.6036 estimate D2E/DX2 ! ! D47 D(9,5,10,32) -56.6028 estimate D2E/DX2 ! ! D48 D(9,5,10,33) 63.3881 estimate D2E/DX2 ! ! D49 D(26,5,10,14) -56.3837 estimate D2E/DX2 ! ! D50 D(26,5,10,32) 63.6172 estimate D2E/DX2 ! ! D51 D(26,5,10,33) -176.392 estimate D2E/DX2 ! ! D52 D(3,6,11,15) -179.0175 estimate D2E/DX2 ! ! D53 D(3,6,11,16) 58.642 estimate D2E/DX2 ! ! D54 D(3,6,11,34) -59.4462 estimate D2E/DX2 ! ! D55 D(27,6,11,15) -58.6912 estimate D2E/DX2 ! ! D56 D(27,6,11,16) 178.9684 estimate D2E/DX2 ! ! D57 D(27,6,11,34) 60.8801 estimate D2E/DX2 ! ! D58 D(28,6,11,15) 58.8468 estimate D2E/DX2 ! ! D59 D(28,6,11,16) -63.4936 estimate D2E/DX2 ! ! D60 D(28,6,11,34) 178.4181 estimate D2E/DX2 ! ! D61 D(4,7,9,5) 52.7574 estimate D2E/DX2 ! ! D62 D(4,7,9,13) -67.9951 estimate D2E/DX2 ! ! D63 D(4,7,9,31) 173.5707 estimate D2E/DX2 ! ! D64 D(12,7,9,5) 175.9141 estimate D2E/DX2 ! ! D65 D(12,7,9,13) 55.1616 estimate D2E/DX2 ! ! D66 D(12,7,9,31) -63.2727 estimate D2E/DX2 ! ! D67 D(29,7,9,5) -67.5692 estimate D2E/DX2 ! ! D68 D(29,7,9,13) 171.6783 estimate D2E/DX2 ! ! D69 D(29,7,9,31) 53.244 estimate D2E/DX2 ! ! D70 D(4,7,12,35) -56.3113 estimate D2E/DX2 ! ! D71 D(9,7,12,35) 179.6927 estimate D2E/DX2 ! ! D72 D(29,7,12,35) 61.9806 estimate D2E/DX2 ! ! D73 D(5,9,13,36) 178.8704 estimate D2E/DX2 ! ! D74 D(7,9,13,36) -59.749 estimate D2E/DX2 ! ! D75 D(31,9,13,36) 59.574 estimate D2E/DX2 ! ! D76 D(5,10,14,37) -178.553 estimate D2E/DX2 ! ! D77 D(32,10,14,37) 59.9692 estimate D2E/DX2 ! ! D78 D(33,10,14,37) -56.8705 estimate D2E/DX2 ! ! D79 D(6,11,15,17) -176.3655 estimate D2E/DX2 ! ! D80 D(6,11,15,18) 61.1147 estimate D2E/DX2 ! ! D81 D(6,11,15,38) -56.9196 estimate D2E/DX2 ! ! D82 D(16,11,15,17) -54.1244 estimate D2E/DX2 ! ! D83 D(16,11,15,18) -176.6442 estimate D2E/DX2 ! ! D84 D(16,11,15,38) 65.3215 estimate D2E/DX2 ! ! D85 D(34,11,15,17) 65.6134 estimate D2E/DX2 ! ! D86 D(34,11,15,18) -56.9064 estimate D2E/DX2 ! ! D87 D(34,11,15,38) -174.9407 estimate D2E/DX2 ! ! D88 D(6,11,16,19) -178.1182 estimate D2E/DX2 ! ! D89 D(15,11,16,19) 59.0034 estimate D2E/DX2 ! ! D90 D(34,11,16,19) -61.1766 estimate D2E/DX2 ! ! D91 D(11,15,17,20) 50.9018 estimate D2E/DX2 ! ! D92 D(11,15,17,21) 173.5546 estimate D2E/DX2 ! ! D93 D(11,15,17,39) -69.371 estimate D2E/DX2 ! ! D94 D(18,15,17,20) 173.7528 estimate D2E/DX2 ! ! D95 D(18,15,17,21) -63.5944 estimate D2E/DX2 ! ! D96 D(18,15,17,39) 53.48 estimate D2E/DX2 ! ! D97 D(38,15,17,20) -68.7174 estimate D2E/DX2 ! ! D98 D(38,15,17,21) 53.9354 estimate D2E/DX2 ! ! D99 D(38,15,17,39) 171.0098 estimate D2E/DX2 ! ! D100 D(11,15,18,40) -174.0601 estimate D2E/DX2 ! ! D101 D(17,15,18,40) 63.0552 estimate D2E/DX2 ! ! D102 D(38,15,18,40) -55.168 estimate D2E/DX2 ! ! D103 D(11,16,19,20) -57.6103 estimate D2E/DX2 ! ! D104 D(11,16,19,22) -178.8896 estimate D2E/DX2 ! ! D105 D(11,16,19,41) 64.7187 estimate D2E/DX2 ! ! D106 D(15,17,20,19) -49.08 estimate D2E/DX2 ! ! D107 D(15,17,20,23) -171.4969 estimate D2E/DX2 ! ! D108 D(15,17,20,42) 70.824 estimate D2E/DX2 ! ! D109 D(21,17,20,19) -171.7564 estimate D2E/DX2 ! ! D110 D(21,17,20,23) 65.8268 estimate D2E/DX2 ! ! D111 D(21,17,20,42) -51.8523 estimate D2E/DX2 ! ! D112 D(39,17,20,19) 70.9105 estimate D2E/DX2 ! ! D113 D(39,17,20,23) -51.5064 estimate D2E/DX2 ! ! D114 D(39,17,20,42) -169.1855 estimate D2E/DX2 ! ! D115 D(15,17,21,43) 58.0761 estimate D2E/DX2 ! ! D116 D(20,17,21,43) -178.2692 estimate D2E/DX2 ! ! D117 D(39,17,21,43) -59.8194 estimate D2E/DX2 ! ! D118 D(16,19,20,17) 50.816 estimate D2E/DX2 ! ! D119 D(16,19,20,23) 172.5425 estimate D2E/DX2 ! ! D120 D(16,19,20,42) -69.1829 estimate D2E/DX2 ! ! D121 D(22,19,20,17) 171.1202 estimate D2E/DX2 ! ! D122 D(22,19,20,23) -67.1532 estimate D2E/DX2 ! ! D123 D(22,19,20,42) 51.1214 estimate D2E/DX2 ! ! D124 D(41,19,20,17) -71.2301 estimate D2E/DX2 ! ! D125 D(41,19,20,23) 50.4964 estimate D2E/DX2 ! ! D126 D(41,19,20,42) 168.771 estimate D2E/DX2 ! ! D127 D(16,19,22,44) -62.7377 estimate D2E/DX2 ! ! D128 D(20,19,22,44) 175.0196 estimate D2E/DX2 ! ! D129 D(41,19,22,44) 55.398 estimate D2E/DX2 ! ! D130 D(17,20,23,45) -179.947 estimate D2E/DX2 ! ! D131 D(19,20,23,45) 57.2889 estimate D2E/DX2 ! ! D132 D(42,20,23,45) -61.5688 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 270 maximum allowed number of steps= 270. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444515 0.000000 3 O 1.443580 2.392028 0.000000 4 C 1.552180 2.483451 2.477517 0.000000 5 C 2.460497 1.442896 3.037563 2.966373 0.000000 6 C 2.428387 2.921978 1.437768 3.790750 3.700706 7 C 2.571860 2.885580 3.205846 1.551778 2.550569 8 O 2.456684 3.723278 2.779039 1.427718 4.226034 9 C 2.944554 2.432037 3.735199 2.573807 1.555327 10 C 3.784719 2.436445 4.359953 4.413139 1.547697 11 C 3.797755 4.369568 2.480047 4.941429 4.896974 12 O 3.816939 4.169089 4.513026 2.448796 3.804093 13 O 3.522489 2.871067 4.662157 3.057789 2.433795 14 O 4.218737 2.900537 4.508513 5.224545 2.459260 15 C 4.984626 5.332116 3.844964 6.294600 5.932534 16 O 4.278654 4.686294 2.904176 5.213279 4.781432 17 C 6.316413 6.731889 5.036297 7.497595 7.181019 18 O 5.208276 5.648378 4.295957 6.559276 6.532035 19 C 5.661659 6.125540 4.247757 6.485461 6.146798 20 C 6.594701 6.932016 5.229702 7.631283 7.073697 21 O 7.420824 7.689389 6.239531 8.706872 8.168306 22 O 6.328219 6.645007 4.993329 6.986094 6.353555 23 O 7.887225 8.305391 6.482693 8.827975 8.410782 24 H 1.095089 2.046037 2.072195 2.132736 3.351145 25 H 2.159857 2.824311 3.375352 1.094184 3.449153 26 H 2.729635 2.090967 2.747977 3.314686 1.096821 27 H 2.647474 3.244344 2.071100 4.041474 4.328349 28 H 2.723043 2.632320 2.082263 4.181368 3.260018 29 H 2.909221 3.335514 3.023945 2.168982 2.831657 30 H 2.544678 3.922815 2.881693 1.938394 4.710588 31 H 3.933201 3.378920 4.510351 3.509072 2.183815 32 H 4.620397 3.385035 5.081923 5.044275 2.183560 33 H 4.079879 2.680817 4.934095 4.616507 2.185395 34 H 4.024261 4.897073 2.697436 4.959841 5.515789 35 H 4.026548 4.674490 4.565491 2.544754 4.479701 36 H 4.169795 3.743424 5.282870 3.362189 3.270226 37 H 5.129550 3.756392 5.484029 6.084167 3.276611 38 H 5.104747 5.147630 4.108214 6.509881 5.644009 39 H 6.556792 7.179239 5.250477 7.626207 7.718669 40 H 6.053050 6.355625 5.190572 7.455072 7.214577 41 H 5.867384 6.558643 4.426217 6.535978 6.673462 42 H 6.807683 6.917197 5.532454 7.918936 6.938253 43 H 7.444853 7.758614 6.353420 8.770143 8.396486 44 H 6.013338 6.414244 4.723182 6.472064 6.042724 45 H 8.184456 8.549490 6.779460 9.036156 8.492087 6 7 8 9 10 6 C 0.000000 7 C 4.542125 0.000000 8 O 4.111305 2.446183 0.000000 9 C 4.782585 1.553547 3.819327 0.000000 10 C 4.668801 3.953363 5.734287 2.596820 0.000000 11 C 1.545057 5.552813 4.942683 5.933293 5.839177 12 O 5.896849 1.426850 2.936944 2.439445 5.032379 13 O 5.635460 2.450515 4.390291 1.429155 2.958194 14 O 4.366434 5.009461 6.446256 3.848936 1.423313 15 C 2.558300 6.958423 6.378628 7.157322 6.593758 16 O 2.450477 5.425308 5.252850 5.748498 5.692125 17 C 3.929838 8.056657 7.410724 8.345828 7.853648 18 O 2.976624 7.484206 6.594787 7.731145 7.191259 19 C 3.784928 6.635842 6.337399 7.041818 7.012984 20 C 4.379285 7.902832 7.560404 8.164090 7.733864 21 O 4.992830 9.289252 8.706652 9.445989 8.648404 22 O 4.765861 6.819413 6.906100 7.137193 7.130616 23 O 5.714048 9.071738 8.614560 9.425594 9.097939 24 H 2.644475 3.462155 2.779368 3.840587 4.479010 25 H 4.543609 2.161911 2.036397 2.894136 4.699978 26 H 3.345326 2.798306 4.325582 2.177539 2.136330 27 H 1.093847 5.078217 4.295315 5.358923 5.232972 28 H 1.093713 4.713193 4.797305 4.592772 3.922983 29 H 4.358393 1.094370 2.622602 2.168497 4.268807 30 H 4.004182 3.276473 0.980275 4.499652 6.161144 31 H 5.531156 2.175130 4.601694 1.093523 2.852570 32 H 5.469596 4.267985 6.322460 2.825635 1.092577 33 H 5.262352 4.288800 6.018850 2.880862 1.091211 34 H 2.139335 5.713258 4.652645 6.352653 6.622625 35 H 5.996729 1.936380 2.514155 3.271330 5.824845 36 H 6.383072 2.578187 4.526269 1.942370 3.843726 37 H 5.296902 5.805462 7.353281 4.514917 1.923492 38 H 2.759665 7.048917 6.817562 7.007934 6.064485 39 H 4.275823 8.292720 7.340484 8.765279 8.541342 40 H 3.814846 8.351864 7.551344 8.495762 7.720545 41 H 4.131064 6.783090 6.148100 7.412212 7.700684 42 H 4.619753 8.073299 8.031238 8.130214 7.393597 43 H 5.046510 9.498669 8.753057 9.679948 8.887729 44 H 4.784492 6.199835 6.322875 6.636173 6.951026 45 H 6.145776 9.117032 8.843107 9.444457 9.155195 11 12 13 14 15 11 C 0.000000 12 O 6.860035 0.000000 13 O 6.956322 2.823087 0.000000 14 O 5.408088 6.233029 4.289996 0.000000 15 C 1.556991 8.307418 8.092891 5.853510 0.000000 16 O 1.444974 6.705137 6.963438 5.321823 2.462986 17 C 2.557478 9.359807 9.395882 7.094895 1.550344 18 O 2.456971 8.794638 8.484391 6.456723 1.427934 19 C 2.443400 7.826806 8.313784 6.586345 2.942307 20 C 2.953417 9.169061 9.360896 7.044040 2.568085 21 O 3.809659 10.630786 10.433655 7.709653 2.441110 22 O 3.657298 7.926635 8.500357 6.783557 4.217140 23 O 4.220516 10.269793 10.665942 8.425336 3.804810 24 H 4.056749 4.537034 4.118330 4.778760 5.059153 25 H 5.815289 2.615840 2.835633 5.596439 7.073666 26 H 4.269591 4.123939 3.372472 2.646560 5.351139 27 H 2.150936 6.362477 5.999115 4.903752 2.755401 28 H 2.163558 6.127286 5.413558 3.398350 2.771766 29 H 5.102809 2.033866 3.375106 5.175401 6.570463 30 H 4.856587 3.802694 4.927220 6.744919 6.181994 31 H 6.530471 2.714975 2.048121 4.143504 7.757380 32 H 6.493444 5.198473 3.277822 2.042996 7.281420 33 H 6.572415 5.210287 2.683854 2.040522 7.286639 34 H 1.095549 6.904198 7.355059 6.334888 2.183396 35 H 6.837669 0.980067 3.716913 6.938276 8.335865 36 H 7.650082 2.416542 0.979209 5.214798 8.869617 37 H 6.308674 6.945293 4.774276 0.981195 6.632006 38 H 2.174639 8.449958 7.910369 5.149854 1.094874 39 H 2.852487 9.522767 9.807365 7.893825 2.163147 40 H 3.282904 9.687085 9.220206 6.843927 1.937929 41 H 2.745639 7.871410 8.675052 7.395830 3.393594 42 H 3.409010 9.384123 9.315431 6.579111 2.885502 43 H 4.009845 10.835787 10.574169 7.944957 2.545721 44 H 3.842196 7.209501 8.030855 6.801979 4.711505 45 H 4.705726 10.272437 10.744263 8.535051 4.490016 16 17 18 19 20 16 O 0.000000 17 C 2.903116 0.000000 18 O 3.714709 2.442957 0.000000 19 C 1.443677 2.560076 4.239226 0.000000 20 C 2.478137 1.551463 3.816490 1.551830 0.000000 21 O 4.184308 1.426573 2.899770 3.807131 2.441433 22 O 2.325305 3.803576 5.581611 1.424143 2.439192 23 O 3.717590 2.431435 4.861573 2.449428 1.426481 24 H 4.847515 6.462039 4.974761 6.197507 6.980922 25 H 6.212289 8.356801 7.180524 7.514532 8.597714 26 H 3.902071 6.457521 6.151523 5.200619 6.181835 27 H 3.376806 4.208039 2.604638 4.580354 4.981976 28 H 2.719710 4.186495 3.319191 4.085265 4.527029 29 H 4.751057 7.512363 7.258114 5.841643 7.197809 30 H 5.423598 7.254739 6.192350 6.502662 7.599757 31 H 6.118983 8.839860 8.471744 7.309395 8.477866 32 H 6.123353 8.425301 8.015430 7.344116 8.120071 33 H 6.590533 8.634747 7.717009 7.955770 8.644322 34 H 2.076186 2.837580 2.691672 2.707507 3.336044 35 H 6.720556 9.311702 8.785228 7.753194 9.141565 36 H 7.604377 10.129421 9.271942 8.907101 10.043541 37 H 6.204081 7.842292 7.205613 7.414569 7.779985 38 H 2.748261 2.165061 2.044249 3.353447 2.862997 39 H 3.349122 1.094081 2.632674 2.877153 2.170365 40 H 4.392834 2.593013 0.979671 4.771210 4.045071 41 H 2.083502 2.895538 4.474456 1.093142 2.184462 42 H 2.796378 2.169771 4.197281 2.168029 1.094280 43 H 4.680589 1.933065 2.476477 4.483625 3.270121 44 H 2.482078 4.483243 6.017885 1.931733 3.267397 45 H 3.916301 3.264428 5.665956 2.552592 1.935391 21 22 23 24 25 21 O 0.000000 22 O 4.862795 0.000000 23 O 2.907308 2.939850 0.000000 24 H 7.483397 7.036672 8.265389 0.000000 25 H 9.509765 8.056246 9.819870 2.324588 0.000000 26 H 7.488562 5.300616 7.480091 3.730954 4.057019 27 H 5.133004 5.698309 6.264889 2.389792 4.598055 28 H 5.066514 4.895118 5.937753 3.045246 4.871502 29 H 8.795425 5.905052 8.290759 3.908080 3.051976 30 H 8.500953 7.248194 8.651590 2.469782 2.266232 31 H 9.940962 7.190046 9.685778 4.888430 3.882356 32 H 9.228437 7.249864 9.427064 5.421093 5.379146 33 H 9.389977 8.157293 10.032175 4.588062 4.647342 34 H 4.166588 3.995143 4.362166 4.168781 5.825190 35 H 10.633426 7.901955 10.166506 4.663470 2.781819 36 H 11.223790 9.031649 11.305490 4.755096 3.043728 37 H 8.343182 7.548577 9.141446 5.633330 6.368156 38 H 2.636247 4.396271 4.182265 5.245146 7.256900 39 H 2.038619 4.197037 2.611643 6.622523 8.476192 40 H 2.524065 6.064969 4.982004 5.799247 8.047448 41 H 4.216295 2.032341 2.645299 6.338761 7.566068 42 H 2.626084 2.616444 2.046708 7.251068 8.869004 43 H 0.980717 5.659350 3.758994 7.363083 9.496223 44 H 5.663114 0.980480 3.771531 6.795301 7.560968 45 H 3.771397 2.526339 0.979875 8.673718 10.066924 26 27 28 29 30 26 H 0.000000 27 H 4.193906 0.000000 28 H 2.914954 1.774322 0.000000 29 H 2.637499 5.064529 4.584218 0.000000 30 H 4.864497 3.941990 4.791343 3.522799 0.000000 31 H 2.494387 6.226309 5.273310 2.448117 5.382060 32 H 2.493400 6.146813 4.728826 4.465040 6.868553 33 H 3.054149 5.646705 4.556229 4.834505 6.374004 34 H 4.938917 2.443595 3.043804 5.244651 4.464144 35 H 4.678258 6.419211 6.390491 2.255723 3.394082 36 H 4.090561 6.751740 6.253763 3.521580 5.137854 37 H 3.532617 5.779548 4.294737 6.019210 7.652906 38 H 5.076477 3.059064 2.522069 6.706396 6.692747 39 H 7.021881 4.423559 4.767864 7.737314 7.108563 40 H 6.836781 3.449993 3.965841 8.133657 7.144048 41 H 5.773502 4.808826 4.670615 5.963193 6.264831 42 H 6.033042 5.289008 4.503737 7.393914 8.127571 43 H 7.818643 4.974166 5.180511 9.093359 8.441837 44 H 4.990729 5.756378 5.002750 5.220269 6.754706 45 H 7.497262 6.819208 6.310156 8.264420 8.983212 31 32 33 34 35 31 H 0.000000 32 H 2.645008 0.000000 33 H 3.256305 1.771221 0.000000 34 H 6.991475 7.290034 7.306919 0.000000 35 H 3.589509 6.044454 6.049029 6.728124 0.000000 36 H 2.261249 3.997087 3.581229 7.963402 3.335967 37 H 4.697546 2.242266 2.219493 7.263696 7.710206 38 H 7.556130 6.723663 6.765337 3.076126 8.602292 39 H 9.304968 9.146635 9.293206 2.697126 9.364101 40 H 9.214995 8.534824 8.230106 3.600314 9.715444 41 H 7.722198 8.065486 8.604463 2.553047 7.661577 42 H 8.374534 7.712054 8.327382 4.051781 9.465892 43 H 10.264880 9.559452 9.542719 4.267897 10.821567 44 H 6.641118 7.025671 7.971022 4.056973 7.140102 45 H 9.595524 9.373508 10.141853 4.898615 10.185578 36 37 38 39 40 36 H 0.000000 37 H 5.671678 0.000000 38 H 8.748234 5.841670 0.000000 39 H 10.487165 8.692216 3.054905 0.000000 40 H 10.045263 7.505165 2.223802 2.895492 0.000000 41 H 9.196708 8.270561 4.061306 2.787071 5.086514 42 H 10.043002 7.223016 2.750585 3.060685 4.291995 43 H 11.377979 8.577185 2.836215 2.243142 1.894703 44 H 8.478950 7.606521 4.958795 4.758530 6.614956 45 H 11.347209 9.229329 4.760765 3.513971 5.829951 41 42 43 44 45 41 H 0.000000 42 H 3.068402 0.000000 43 H 4.785505 3.531850 0.000000 44 H 2.208434 3.534451 6.393298 0.000000 45 H 2.815247 2.267202 4.670186 3.367446 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959868 -0.181457 -1.268514 2 8 0 2.353817 1.092095 -0.712193 3 8 0 0.667670 -0.603128 -0.782365 4 6 0 3.039342 -1.272604 -1.037438 5 6 0 2.694974 1.114459 0.689613 6 6 0 -0.421058 0.272868 -1.120717 7 6 0 3.562415 -1.269265 0.423520 8 8 0 2.541678 -2.565532 -1.382470 9 6 0 3.905539 0.164182 0.914441 10 6 0 2.965450 2.576049 1.120850 11 6 0 -1.790711 -0.291780 -0.682056 12 8 0 4.709063 -2.109518 0.546295 13 8 0 5.040163 0.673925 0.210684 14 8 0 1.808439 3.391160 0.970061 15 6 0 -2.948353 0.668337 -1.084873 16 8 0 -1.800354 -0.513721 0.745739 17 6 0 -4.308660 0.139675 -0.561761 18 8 0 -2.997182 0.834209 -2.502299 19 6 0 -3.015437 -1.082639 1.278759 20 6 0 -4.250257 -0.201934 0.950498 21 8 0 -5.334980 1.099610 -0.807328 22 8 0 -2.869232 -1.210948 2.689554 23 8 0 -5.454454 -0.863789 1.333520 24 1 0 1.897529 -0.041996 -2.352896 25 1 0 3.881278 -1.066095 -1.705073 26 1 0 1.846190 0.764226 1.289546 27 1 0 -0.444464 0.410214 -2.205654 28 1 0 -0.273078 1.249931 -0.652039 29 1 0 2.791139 -1.688969 1.076686 30 1 0 2.223794 -2.489697 -2.306665 31 1 0 4.158562 0.130780 1.977764 32 1 0 3.267700 2.613809 2.170109 33 1 0 3.761917 3.013874 0.516953 34 1 0 -1.918102 -1.253810 -1.190483 35 1 0 4.425143 -2.991714 0.227468 36 1 0 5.774812 0.054255 0.398168 37 1 0 2.096756 4.287670 1.245535 38 1 0 -2.762689 1.653180 -0.644006 39 1 0 -4.569387 -0.763482 -1.121530 40 1 0 -3.679095 1.518346 -2.665716 41 1 0 -3.155247 -2.090812 0.880012 42 1 0 -4.182233 0.728264 1.522821 43 1 0 -5.329831 1.242255 -1.777602 44 1 0 -2.127653 -1.839248 2.818555 45 1 0 -5.358742 -1.051250 2.290522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4133578 0.1135652 0.1095304 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2210.5430437017 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.84185404 A.U. after 13 cycles Convg = 0.4119D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16896 -19.16682 -19.15859 -19.15809 -19.15721 Alpha occ. eigenvalues -- -19.15241 -19.15229 -19.15199 -19.14450 -19.14381 Alpha occ. eigenvalues -- -19.13902 -10.29238 -10.29016 -10.25179 -10.24907 Alpha occ. eigenvalues -- -10.24576 -10.24459 -10.24435 -10.24353 -10.24313 Alpha occ. eigenvalues -- -10.24201 -10.23272 -10.23019 -1.06525 -1.05677 Alpha occ. eigenvalues -- -1.04788 -1.03323 -1.02451 -1.02366 -1.01188 Alpha occ. eigenvalues -- -1.01029 -1.00637 -1.00332 -0.99063 -0.78567 Alpha occ. eigenvalues -- -0.77487 -0.77185 -0.75528 -0.69560 -0.67530 Alpha occ. eigenvalues -- -0.64765 -0.63557 -0.61237 -0.60615 -0.58363 Alpha occ. eigenvalues -- -0.56291 -0.54607 -0.53648 -0.53353 -0.52145 Alpha occ. eigenvalues -- -0.51705 -0.51404 -0.51026 -0.49875 -0.49378 Alpha occ. eigenvalues -- -0.49029 -0.48360 -0.46717 -0.45666 -0.44748 Alpha occ. eigenvalues -- -0.43661 -0.43056 -0.42700 -0.41979 -0.41360 Alpha occ. eigenvalues -- -0.40977 -0.40174 -0.39790 -0.39047 -0.37262 Alpha occ. eigenvalues -- -0.36948 -0.36739 -0.36697 -0.36072 -0.34802 Alpha occ. eigenvalues -- -0.33778 -0.32962 -0.32666 -0.32208 -0.30286 Alpha occ. eigenvalues -- -0.29979 -0.29875 -0.28175 -0.27833 -0.27542 Alpha occ. eigenvalues -- -0.27329 -0.26868 -0.26508 -0.26110 -0.25481 Alpha occ. eigenvalues -- -0.25193 Alpha virt. eigenvalues -- 0.02158 0.04814 0.06188 0.06829 0.06937 Alpha virt. eigenvalues -- 0.08127 0.09239 0.10302 0.10781 0.11483 Alpha virt. eigenvalues -- 0.12059 0.12790 0.13093 0.14061 0.14154 Alpha virt. eigenvalues -- 0.14609 0.15623 0.16310 0.16673 0.17242 Alpha virt. eigenvalues -- 0.17332 0.17775 0.18258 0.18670 0.18846 Alpha virt. eigenvalues -- 0.19475 0.19726 0.20241 0.20588 0.21031 Alpha virt. eigenvalues -- 0.21702 0.22792 0.23198 0.24077 0.24403 Alpha virt. eigenvalues -- 0.25307 0.25585 0.26540 0.27943 0.28451 Alpha virt. eigenvalues -- 0.29962 0.30346 0.30992 0.31058 0.32610 Alpha virt. eigenvalues -- 0.34450 0.50292 0.52124 0.52755 0.53112 Alpha virt. eigenvalues -- 0.54174 0.55159 0.55415 0.56882 0.57366 Alpha virt. eigenvalues -- 0.57736 0.58025 0.58549 0.59533 0.60620 Alpha virt. eigenvalues -- 0.60965 0.61585 0.62867 0.64484 0.65111 Alpha virt. eigenvalues -- 0.65242 0.65584 0.66598 0.68184 0.69104 Alpha virt. eigenvalues -- 0.69380 0.70650 0.71593 0.71798 0.72811 Alpha virt. eigenvalues -- 0.73896 0.74262 0.74794 0.77882 0.78251 Alpha virt. eigenvalues -- 0.78388 0.79562 0.79882 0.80793 0.80958 Alpha virt. eigenvalues -- 0.81659 0.82854 0.83492 0.83796 0.84244 Alpha virt. eigenvalues -- 0.84718 0.85347 0.85980 0.86654 0.88410 Alpha virt. eigenvalues -- 0.88964 0.89419 0.89908 0.90492 0.91631 Alpha virt. eigenvalues -- 0.92070 0.92485 0.93378 0.94315 0.94732 Alpha virt. eigenvalues -- 0.95781 0.95811 0.96887 0.97744 0.98881 Alpha virt. eigenvalues -- 0.99763 1.00099 1.01390 1.02660 1.02958 Alpha virt. eigenvalues -- 1.04536 1.05052 1.05669 1.06071 1.07798 Alpha virt. eigenvalues -- 1.10202 1.10315 1.11808 1.13180 1.13685 Alpha virt. eigenvalues -- 1.15920 1.16905 1.18348 1.20030 1.20281 Alpha virt. eigenvalues -- 1.21622 1.23049 1.24287 1.25330 1.26569 Alpha virt. eigenvalues -- 1.27311 1.27851 1.28375 1.30036 1.31418 Alpha virt. eigenvalues -- 1.32155 1.32979 1.34026 1.35494 1.35718 Alpha virt. eigenvalues -- 1.37257 1.39996 1.41395 1.43913 1.44996 Alpha virt. eigenvalues -- 1.46823 1.48560 1.49706 1.51428 1.51792 Alpha virt. eigenvalues -- 1.54418 1.55680 1.57952 1.58799 1.60140 Alpha virt. eigenvalues -- 1.62157 1.63796 1.64129 1.65499 1.66510 Alpha virt. eigenvalues -- 1.67071 1.68069 1.68818 1.70210 1.72671 Alpha virt. eigenvalues -- 1.73103 1.73832 1.74000 1.75521 1.76231 Alpha virt. eigenvalues -- 1.77587 1.78190 1.78753 1.79349 1.80275 Alpha virt. eigenvalues -- 1.81636 1.82626 1.82843 1.83395 1.84783 Alpha virt. eigenvalues -- 1.85566 1.86658 1.87528 1.89439 1.90085 Alpha virt. eigenvalues -- 1.90685 1.91091 1.91642 1.92697 1.93167 Alpha virt. eigenvalues -- 1.93901 1.95019 1.96285 1.97944 2.00483 Alpha virt. eigenvalues -- 2.01694 2.03007 2.03591 2.06453 2.07191 Alpha virt. eigenvalues -- 2.07505 2.08108 2.09229 2.09981 2.10812 Alpha virt. eigenvalues -- 2.10929 2.11352 2.13031 2.13452 2.15033 Alpha virt. eigenvalues -- 2.15200 2.17215 2.18893 2.20134 2.23072 Alpha virt. eigenvalues -- 2.23895 2.24366 2.25004 2.26286 2.27111 Alpha virt. eigenvalues -- 2.28482 2.29233 2.31062 2.33958 2.34525 Alpha virt. eigenvalues -- 2.35676 2.37820 2.40132 2.40214 2.41678 Alpha virt. eigenvalues -- 2.42521 2.43740 2.44865 2.46003 2.47180 Alpha virt. eigenvalues -- 2.48380 2.49722 2.50909 2.51888 2.52499 Alpha virt. eigenvalues -- 2.54513 2.55289 2.55945 2.58168 2.59894 Alpha virt. eigenvalues -- 2.61760 2.63082 2.64621 2.65180 2.67619 Alpha virt. eigenvalues -- 2.68713 2.70936 2.74708 2.79005 2.81447 Alpha virt. eigenvalues -- 2.84844 2.86075 2.87315 2.88518 2.91049 Alpha virt. eigenvalues -- 2.91568 2.95652 2.96927 2.97605 2.98599 Alpha virt. eigenvalues -- 3.00401 3.01507 3.02948 3.07570 3.10755 Alpha virt. eigenvalues -- 3.72129 3.72885 3.75597 3.76219 3.82241 Alpha virt. eigenvalues -- 3.85584 3.89337 3.93925 4.02230 4.03852 Alpha virt. eigenvalues -- 4.08177 4.24842 4.27894 4.29053 4.33328 Alpha virt. eigenvalues -- 4.37315 4.43246 4.50710 4.54947 4.61874 Alpha virt. eigenvalues -- 4.64597 4.66029 4.72136 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.337532 2 O -0.497787 3 O -0.506185 4 C 0.095024 5 C 0.118041 6 C -0.026844 7 C 0.105607 8 O -0.636892 9 C 0.097881 10 C -0.039560 11 C 0.110044 12 O -0.656251 13 O -0.634684 14 O -0.620479 15 C 0.091268 16 O -0.507833 17 C 0.101062 18 O -0.631098 19 C 0.334860 20 C 0.108500 21 O -0.618628 22 O -0.630709 23 O -0.631532 24 H 0.119390 25 H 0.147165 26 H 0.154498 27 H 0.146304 28 H 0.167421 29 H 0.139126 30 H 0.397663 31 H 0.127964 32 H 0.120754 33 H 0.153868 34 H 0.133896 35 H 0.411834 36 H 0.408354 37 H 0.392363 38 H 0.141987 39 H 0.135882 40 H 0.385340 41 H 0.119464 42 H 0.147207 43 H 0.376047 44 H 0.408894 45 H 0.403239 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.456922 2 O -0.497787 3 O -0.506185 4 C 0.242189 5 C 0.272539 6 C 0.286881 7 C 0.244734 8 O -0.239229 9 C 0.225845 10 C 0.235062 11 C 0.243941 12 O -0.244417 13 O -0.226330 14 O -0.228116 15 C 0.233255 16 O -0.507833 17 C 0.236945 18 O -0.245758 19 C 0.454324 20 C 0.255707 21 O -0.242581 22 O -0.221815 23 O -0.228293 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 10192.7730 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4579 Y= -0.4105 Z= -0.7631 Tot= 1.6959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.028611120 RMS 0.006267293 Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00431 0.00454 0.00493 Eigenvalues --- 0.00498 0.01115 0.01192 0.01197 0.01204 Eigenvalues --- 0.01306 0.01322 0.01325 0.01337 0.01340 Eigenvalues --- 0.01341 0.01372 0.01383 0.02693 0.02722 Eigenvalues --- 0.02977 0.03115 0.04191 0.04311 0.04339 Eigenvalues --- 0.04372 0.04608 0.04651 0.04705 0.04749 Eigenvalues --- 0.04777 0.04845 0.05029 0.05062 0.05167 Eigenvalues --- 0.05392 0.05589 0.05601 0.05897 0.05906 Eigenvalues --- 0.06040 0.06338 0.06664 0.06689 0.07026 Eigenvalues --- 0.07037 0.07219 0.07265 0.07554 0.07914 Eigenvalues --- 0.08995 0.09329 0.10723 0.11295 0.11412 Eigenvalues --- 0.11457 0.11665 0.11888 0.13903 0.13915 Eigenvalues --- 0.14525 0.14659 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16735 0.16752 0.17571 0.17597 0.18796 Eigenvalues --- 0.18950 0.19437 0.19586 0.20183 0.20195 Eigenvalues --- 0.22049 0.22094 0.25000 0.25816 0.25856 Eigenvalues --- 0.26737 0.26917 0.26924 0.27003 0.27326 Eigenvalues --- 0.27360 0.27848 0.28076 0.34036 0.34179 Eigenvalues --- 0.34231 0.34255 0.34312 0.34323 0.34334 Eigenvalues --- 0.34345 0.34372 0.34387 0.34409 0.34452 Eigenvalues --- 0.34517 0.34673 0.37450 0.37504 0.37876 Eigenvalues --- 0.37960 0.39098 0.39893 0.41111 0.41288 Eigenvalues --- 0.41319 0.41445 0.41486 0.41499 0.41843 Eigenvalues --- 0.41965 0.51153 0.51246 0.51292 0.51331 Eigenvalues --- 0.51372 0.51409 0.51449 0.515391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=1.693D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.271D-01. Angle between NR and scaled steps= 58.27 degrees. Angle between quadratic step and forces= 21.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08205762 RMS(Int)= 0.00072984 Iteration 2 RMS(Cart)= 0.00122515 RMS(Int)= 0.00019458 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00019458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72974 -0.02626 0.00000 -0.05202 -0.05195 2.67779 R2 2.72797 -0.02861 0.00000 -0.05523 -0.05523 2.67274 R3 2.93319 -0.00530 0.00000 -0.01320 -0.01326 2.91993 R4 2.06942 0.00331 0.00000 0.00706 0.00706 2.07648 R5 2.72668 -0.00911 0.00000 -0.01948 -0.01941 2.70727 R6 2.71699 -0.01252 0.00000 -0.02380 -0.02380 2.69319 R7 2.93244 -0.01824 0.00000 -0.04294 -0.04302 2.88942 R8 2.69800 0.00061 0.00000 0.00113 0.00113 2.69912 R9 2.06771 0.00239 0.00000 0.00508 0.00508 2.07279 R10 2.93914 -0.01491 0.00000 -0.03739 -0.03731 2.90183 R11 2.92472 -0.01969 0.00000 -0.04854 -0.04854 2.87618 R12 2.07269 0.00163 0.00000 0.00348 0.00348 2.07617 R13 2.91973 -0.01560 0.00000 -0.03825 -0.03825 2.88148 R14 2.06707 0.00332 0.00000 0.00706 0.00706 2.07413 R15 2.06682 0.00236 0.00000 0.00502 0.00502 2.07183 R16 2.93578 -0.01760 0.00000 -0.04252 -0.04259 2.89319 R17 2.69636 0.00011 0.00000 0.00021 0.00021 2.69657 R18 2.06806 0.00432 0.00000 0.00920 0.00920 2.07726 R19 1.85245 -0.00991 0.00000 -0.01547 -0.01547 1.83698 R20 2.70071 -0.00297 0.00000 -0.00551 -0.00551 2.69520 R21 2.06646 0.00499 0.00000 0.01059 0.01059 2.07705 R22 2.68967 0.00616 0.00000 0.01127 0.01127 2.70094 R23 2.06467 0.00567 0.00000 0.01200 0.01200 2.07667 R24 2.06209 0.00452 0.00000 0.00954 0.00954 2.07163 R25 2.94229 -0.01455 0.00000 -0.03641 -0.03649 2.90580 R26 2.73060 -0.01602 0.00000 -0.03214 -0.03213 2.69847 R27 2.07029 0.00447 0.00000 0.00954 0.00954 2.07982 R28 1.85206 -0.00878 0.00000 -0.01371 -0.01371 1.83835 R29 1.85044 -0.00756 0.00000 -0.01177 -0.01177 1.83867 R30 1.85419 -0.01183 0.00000 -0.01853 -0.01853 1.83566 R31 2.92973 -0.00355 0.00000 -0.00748 -0.00756 2.92217 R32 2.69840 0.00268 0.00000 0.00497 0.00497 2.70337 R33 2.06901 0.00352 0.00000 0.00749 0.00749 2.07650 R34 2.72815 -0.01741 0.00000 -0.03467 -0.03459 2.69357 R35 2.93184 -0.01907 0.00000 -0.04602 -0.04603 2.88581 R36 2.69583 0.00190 0.00000 0.00350 0.00350 2.69933 R37 2.06751 0.00476 0.00000 0.01011 0.01011 2.07762 R38 1.85131 -0.00996 0.00000 -0.01553 -0.01553 1.83578 R39 2.93253 -0.01555 0.00000 -0.03895 -0.03887 2.89366 R40 2.69124 -0.01736 0.00000 -0.03182 -0.03182 2.65942 R41 2.06574 0.00645 0.00000 0.01368 0.01368 2.07942 R42 2.69566 -0.00362 0.00000 -0.00668 -0.00668 2.68898 R43 2.06789 0.00396 0.00000 0.00842 0.00842 2.07631 R44 1.85329 -0.01077 0.00000 -0.01684 -0.01684 1.83645 R45 1.85284 -0.00906 0.00000 -0.01416 -0.01416 1.83868 R46 1.85170 -0.00790 0.00000 -0.01232 -0.01232 1.83938 A1 1.95191 0.00523 0.00000 0.01200 0.01183 1.96374 A2 1.95280 0.00260 0.00000 0.00470 0.00473 1.95753 A3 1.85939 -0.00749 0.00000 -0.02889 -0.02903 1.83037 A4 1.94663 -0.01204 0.00000 -0.03662 -0.03655 1.91009 A5 1.89623 0.00289 0.00000 0.01228 0.01267 1.90889 A6 1.85098 0.00932 0.00000 0.03886 0.03905 1.89003 A7 2.04015 -0.01007 0.00000 -0.03270 -0.03251 2.00763 A8 2.00491 -0.01448 0.00000 -0.03839 -0.03839 1.96652 A9 1.95311 0.00259 0.00000 0.00838 0.00847 1.96159 A10 1.93715 0.00828 0.00000 0.02624 0.02622 1.96337 A11 1.88769 -0.00465 0.00000 -0.01491 -0.01511 1.87258 A12 1.92513 -0.01265 0.00000 -0.04570 -0.04560 1.87954 A13 1.89091 0.00145 0.00000 0.00094 0.00109 1.89201 A14 1.86677 0.00512 0.00000 0.02603 0.02591 1.89268 A15 1.89125 0.00995 0.00000 0.03099 0.03100 1.92224 A16 1.90356 -0.00760 0.00000 -0.02548 -0.02533 1.87823 A17 1.92141 -0.00112 0.00000 -0.00326 -0.00324 1.91817 A18 1.98307 -0.00430 0.00000 -0.01402 -0.01405 1.96901 A19 1.90515 -0.00295 0.00000 -0.00918 -0.00911 1.89604 A20 1.85916 0.00580 0.00000 0.02033 0.02033 1.87950 A21 1.96253 -0.01664 0.00000 -0.04872 -0.04870 1.91383 A22 1.90299 0.00684 0.00000 0.02046 0.02021 1.92320 A23 1.91877 0.00460 0.00000 0.01232 0.01237 1.93115 A24 1.88443 0.00145 0.00000 0.00100 0.00101 1.88544 A25 1.90155 0.00574 0.00000 0.01728 0.01734 1.91889 A26 1.89205 -0.00166 0.00000 -0.00122 -0.00139 1.89065 A27 1.95405 -0.00261 0.00000 -0.00826 -0.00842 1.94563 A28 1.92904 0.00509 0.00000 0.01191 0.01164 1.94068 A29 1.90025 -0.00248 0.00000 -0.00830 -0.00835 1.89189 A30 1.91631 -0.00651 0.00000 -0.02658 -0.02647 1.88984 A31 1.89750 0.00258 0.00000 0.00747 0.00758 1.90507 A32 1.86415 0.00428 0.00000 0.02554 0.02557 1.88972 A33 1.84504 0.00678 0.00000 0.02363 0.02363 1.86867 A34 1.92427 -0.00408 0.00000 -0.01250 -0.01241 1.91186 A35 1.90586 -0.00137 0.00000 -0.00565 -0.00566 1.90019 A36 1.91699 0.00215 0.00000 0.00498 0.00485 1.92184 A37 1.92713 0.00270 0.00000 0.00574 0.00560 1.93273 A38 1.90731 -0.00148 0.00000 -0.00764 -0.00767 1.89963 A39 1.88181 0.00225 0.00000 0.01576 0.01580 1.89761 A40 1.94899 -0.01752 0.00000 -0.05009 -0.05009 1.89890 A41 1.92684 -0.00447 0.00000 -0.02474 -0.02460 1.90224 A42 1.93078 -0.00180 0.00000 -0.01260 -0.01225 1.91853 A43 1.88266 0.01186 0.00000 0.04084 0.03976 1.92242 A44 1.88065 0.01238 0.00000 0.04587 0.04526 1.92591 A45 1.89198 0.00067 0.00000 0.00489 0.00376 1.89574 A46 1.93938 0.00149 0.00000 0.00013 0.00005 1.93943 A47 1.92046 -0.00509 0.00000 -0.01963 -0.01965 1.90082 A48 1.86736 0.00259 0.00000 0.01444 0.01449 1.88185 A49 1.92345 -0.00077 0.00000 -0.00478 -0.00496 1.91849 A50 1.91237 -0.00140 0.00000 -0.00325 -0.00328 1.90909 A51 1.89960 0.00335 0.00000 0.01401 0.01411 1.91371 A52 1.84345 0.00107 0.00000 0.00372 0.00372 1.84716 A53 1.85005 -0.00154 0.00000 -0.00536 -0.00536 1.84468 A54 1.82828 0.00625 0.00000 0.02176 0.02176 1.85004 A55 1.93350 -0.00030 0.00000 -0.00007 -0.00016 1.93334 A56 1.93250 -0.00766 0.00000 -0.03164 -0.03151 1.90098 A57 1.90120 -0.00037 0.00000 -0.00488 -0.00478 1.89641 A58 1.92255 0.00585 0.00000 0.02052 0.02044 1.94299 A59 1.89616 -0.00049 0.00000 -0.00036 -0.00048 1.89568 A60 1.87655 0.00312 0.00000 0.01721 0.01692 1.89347 A61 2.01636 -0.00463 0.00000 -0.02030 -0.02015 1.99620 A62 1.95082 -0.00199 0.00000 -0.00733 -0.00730 1.94352 A63 1.92166 0.00731 0.00000 0.02443 0.02429 1.94595 A64 1.89437 -0.00083 0.00000 -0.00017 -0.00041 1.89395 A65 1.92094 -0.00648 0.00000 -0.02607 -0.02594 1.89500 A66 1.90278 -0.00047 0.00000 -0.00591 -0.00587 1.89691 A67 1.87125 0.00267 0.00000 0.01613 0.01587 1.88712 A68 1.84471 0.00610 0.00000 0.02124 0.02124 1.86596 A69 1.94763 0.00709 0.00000 0.01736 0.01731 1.96493 A70 1.89109 -0.00071 0.00000 -0.00478 -0.00480 1.88629 A71 1.91390 -0.00164 0.00000 -0.00225 -0.00231 1.91159 A72 1.92023 -0.01164 0.00000 -0.03941 -0.03942 1.88082 A73 1.92248 -0.00178 0.00000 -0.00555 -0.00538 1.91710 A74 1.86648 0.00873 0.00000 0.03533 0.03527 1.90174 A75 1.94024 -0.00381 0.00000 -0.01117 -0.01118 1.92906 A76 1.90933 -0.00136 0.00000 -0.00746 -0.00759 1.90174 A77 1.90177 0.00178 0.00000 0.00399 0.00398 1.90575 A78 1.93008 0.00056 0.00000 -0.00321 -0.00333 1.92675 A79 1.89899 -0.00012 0.00000 -0.00163 -0.00166 1.89732 A80 1.88226 0.00320 0.00000 0.02064 0.02067 1.90293 A81 1.83838 0.00633 0.00000 0.02205 0.02205 1.86043 A82 1.83974 0.00273 0.00000 0.00951 0.00951 1.84925 A83 1.84268 0.00034 0.00000 0.00117 0.00117 1.84385 D1 1.22675 -0.00580 0.00000 -0.02470 -0.02470 1.20205 D2 -0.97154 0.00410 0.00000 0.01101 0.01105 -0.96049 D3 -2.98698 -0.00401 0.00000 -0.02100 -0.02090 -3.00788 D4 1.08062 -0.00123 0.00000 -0.00564 -0.00568 1.07495 D5 -3.00090 -0.00313 0.00000 -0.01874 -0.01872 -3.01962 D6 -0.96681 0.00307 0.00000 0.01508 0.01509 -0.95173 D7 0.80699 0.00441 0.00000 0.01758 0.01757 0.82456 D8 2.96594 -0.00403 0.00000 -0.01639 -0.01637 2.94957 D9 -1.27453 0.00406 0.00000 0.02099 0.02094 -1.25359 D10 -1.39418 0.00487 0.00000 0.02668 0.02654 -1.36764 D11 0.76476 -0.00357 0.00000 -0.00729 -0.00739 0.75737 D12 2.80748 0.00452 0.00000 0.03010 0.02991 2.83740 D13 2.82755 0.00226 0.00000 0.00824 0.00840 2.83596 D14 -1.29668 -0.00618 0.00000 -0.02573 -0.02553 -1.32221 D15 0.74604 0.00191 0.00000 0.01166 0.01177 0.75781 D16 1.06082 0.00091 0.00000 0.00231 0.00268 1.06350 D17 -3.05550 -0.00283 0.00000 -0.01126 -0.01131 -3.06681 D18 -1.02154 -0.00088 0.00000 -0.00340 -0.00326 -1.02480 D19 3.05383 -0.00098 0.00000 -0.00337 -0.00349 3.05034 D20 0.96449 0.00314 0.00000 0.01245 0.01269 0.97719 D21 -1.10747 -0.00169 0.00000 -0.00568 -0.00580 -1.11327 D22 -0.81929 -0.00043 0.00000 -0.00738 -0.00741 -0.82670 D23 -2.96157 0.00612 0.00000 0.02409 0.02416 -2.93741 D24 1.27920 -0.00051 0.00000 -0.00879 -0.00872 1.27049 D25 -2.98498 -0.00373 0.00000 -0.01377 -0.01379 -2.99877 D26 1.15593 0.00283 0.00000 0.01770 0.01778 1.17371 D27 -0.88649 -0.00380 0.00000 -0.01517 -0.01509 -0.90158 D28 1.26033 -0.00368 0.00000 -0.02014 -0.02028 1.24004 D29 -0.88195 0.00288 0.00000 0.01133 0.01129 -0.87066 D30 -2.92437 -0.00375 0.00000 -0.02155 -0.02159 -2.94595 D31 0.95752 0.00067 0.00000 0.00546 0.00590 0.96342 D32 3.13239 0.00080 0.00000 0.00201 0.00202 3.13441 D33 -1.09796 -0.00132 0.00000 -0.00642 -0.00688 -1.10484 D34 -0.99804 -0.00403 0.00000 -0.01362 -0.01369 -1.01172 D35 1.12219 -0.00415 0.00000 -0.01809 -0.01813 1.10406 D36 -3.10082 -0.00097 0.00000 0.00062 0.00056 -3.10026 D37 -3.11662 0.00135 0.00000 0.00586 0.00596 -3.11066 D38 -0.99639 0.00123 0.00000 0.00140 0.00152 -0.99488 D39 1.06379 0.00441 0.00000 0.02010 0.02020 1.08399 D40 1.09453 -0.00121 0.00000 -0.00458 -0.00456 1.08997 D41 -3.06843 -0.00133 0.00000 -0.00904 -0.00900 -3.07743 D42 -1.00826 0.00185 0.00000 0.00966 0.00969 -0.99857 D43 1.08918 -0.00085 0.00000 0.00281 0.00251 1.09169 D44 -3.09960 -0.00044 0.00000 0.00468 0.00472 -3.09488 D45 -1.00536 -0.00366 0.00000 -0.01341 -0.01366 -1.01902 D46 -3.08231 0.00356 0.00000 0.01481 0.01483 -3.06749 D47 -0.98790 0.00397 0.00000 0.01668 0.01703 -0.97087 D48 1.10633 0.00075 0.00000 -0.00141 -0.00134 1.10499 D49 -0.98408 0.00125 0.00000 0.00881 0.00870 -0.97538 D50 1.11033 0.00166 0.00000 0.01068 0.01091 1.12124 D51 -3.07862 -0.00156 0.00000 -0.00742 -0.00747 -3.08609 D52 -3.12445 -0.00096 0.00000 -0.00392 -0.00401 -3.12846 D53 1.02350 0.00252 0.00000 0.01556 0.01542 1.03892 D54 -1.03753 -0.00022 0.00000 0.00113 0.00105 -1.03648 D55 -1.02435 -0.00174 0.00000 -0.00784 -0.00777 -1.03213 D56 3.12359 0.00174 0.00000 0.01163 0.01166 3.13524 D57 1.06256 -0.00100 0.00000 -0.00280 -0.00271 1.05985 D58 1.02707 0.00022 0.00000 0.00068 0.00073 1.02780 D59 -1.10817 0.00370 0.00000 0.02015 0.02016 -1.08801 D60 3.11398 0.00096 0.00000 0.00572 0.00579 3.11978 D61 0.92079 -0.00219 0.00000 -0.00453 -0.00464 0.91615 D62 -1.18674 0.00043 0.00000 0.00696 0.00687 -1.17987 D63 3.02938 -0.00304 0.00000 -0.01109 -0.01112 3.01826 D64 3.07028 -0.00214 0.00000 -0.01404 -0.01398 3.05630 D65 0.96275 0.00048 0.00000 -0.00255 -0.00246 0.96029 D66 -1.10432 -0.00299 0.00000 -0.02060 -0.02045 -1.12477 D67 -1.17931 0.00083 0.00000 0.00605 0.00604 -1.17326 D68 2.99635 0.00345 0.00000 0.01753 0.01756 3.01391 D69 0.92928 -0.00001 0.00000 -0.00051 -0.00043 0.92885 D70 -0.98282 -0.00133 0.00000 -0.00449 -0.00471 -0.98753 D71 3.13623 0.00300 0.00000 0.01627 0.01626 -3.13070 D72 1.08177 0.00098 0.00000 0.00706 0.00730 1.08906 D73 3.12188 0.00389 0.00000 0.01941 0.01937 3.14125 D74 -1.04282 -0.00035 0.00000 0.00387 0.00385 -1.03896 D75 1.03976 0.00078 0.00000 0.00749 0.00755 1.04731 D76 -3.11634 -0.00095 0.00000 -0.00421 -0.00423 -3.12056 D77 1.04666 0.00762 0.00000 0.03056 0.03189 1.07855 D78 -0.99258 -0.00584 0.00000 -0.02051 -0.02182 -1.01439 D79 -3.07816 0.00296 0.00000 0.01177 0.01182 -3.06634 D80 1.06665 0.00102 0.00000 0.00758 0.00759 1.07425 D81 -0.99344 0.00195 0.00000 0.00821 0.00814 -0.98530 D82 -0.94465 -0.00302 0.00000 -0.01633 -0.01627 -0.96092 D83 -3.08302 -0.00497 0.00000 -0.02053 -0.02050 -3.10352 D84 1.14008 -0.00403 0.00000 -0.01989 -0.01996 1.12012 D85 1.14517 -0.00025 0.00000 -0.00407 -0.00402 1.14115 D86 -0.99320 -0.00220 0.00000 -0.00826 -0.00825 -1.00145 D87 -3.05329 -0.00126 0.00000 -0.00763 -0.00771 -3.06100 D88 -3.10875 -0.00105 0.00000 -0.00594 -0.00589 -3.11464 D89 1.02980 0.00103 0.00000 0.01034 0.01019 1.03999 D90 -1.06773 0.00113 0.00000 0.00849 0.00845 -1.05928 D91 0.88840 0.00196 0.00000 0.00982 0.00988 0.89828 D92 3.02910 -0.00252 0.00000 -0.01128 -0.01132 3.01778 D93 -1.21075 0.00433 0.00000 0.02184 0.02189 -1.18886 D94 3.03256 -0.00393 0.00000 -0.01624 -0.01625 3.01631 D95 -1.10993 -0.00841 0.00000 -0.03734 -0.03745 -1.14738 D96 0.93340 -0.00155 0.00000 -0.00422 -0.00424 0.92916 D97 -1.19934 0.00289 0.00000 0.01608 0.01614 -1.18320 D98 0.94135 -0.00159 0.00000 -0.00501 -0.00505 0.93630 D99 2.98468 0.00527 0.00000 0.02810 0.02815 3.01284 D100 -3.03792 0.00344 0.00000 0.02329 0.02322 -3.01470 D101 1.10052 0.00501 0.00000 0.03085 0.03117 1.13169 D102 -0.96286 0.00052 0.00000 0.00981 0.00956 -0.95330 D103 -1.00549 -0.00374 0.00000 -0.01853 -0.01867 -1.02416 D104 -3.12221 0.00678 0.00000 0.02283 0.02282 -3.09939 D105 1.12955 -0.00236 0.00000 -0.01545 -0.01541 1.11414 D106 -0.85661 0.00133 0.00000 -0.00035 -0.00022 -0.85683 D107 -2.99319 0.00408 0.00000 0.01619 0.01624 -2.97694 D108 1.23611 -0.00003 0.00000 -0.00672 -0.00663 1.22948 D109 -2.99771 -0.00204 0.00000 -0.00807 -0.00803 -3.00575 D110 1.14889 0.00070 0.00000 0.00848 0.00843 1.15732 D111 -0.90499 -0.00341 0.00000 -0.01443 -0.01444 -0.91943 D112 1.23762 -0.00127 0.00000 -0.00907 -0.00906 1.22856 D113 -0.89896 0.00148 0.00000 0.00747 0.00740 -0.89156 D114 -2.95284 -0.00263 0.00000 -0.01544 -0.01547 -2.96832 D115 1.01362 0.00556 0.00000 0.03513 0.03541 1.04903 D116 -3.11139 0.00360 0.00000 0.02473 0.02469 -3.08670 D117 -1.04405 0.00103 0.00000 0.01270 0.01247 -1.03158 D118 0.88691 0.00403 0.00000 0.01873 0.01880 0.90571 D119 3.01144 0.00010 0.00000 -0.00056 -0.00047 3.01096 D120 -1.20747 0.00426 0.00000 0.02174 0.02178 -1.18568 D121 2.98661 -0.00005 0.00000 -0.00240 -0.00247 2.98414 D122 -1.17204 -0.00398 0.00000 -0.02168 -0.02175 -1.19379 D123 0.89224 0.00018 0.00000 0.00061 0.00051 0.89275 D124 -1.24320 0.00253 0.00000 0.01365 0.01371 -1.22949 D125 0.88133 -0.00140 0.00000 -0.00563 -0.00556 0.87576 D126 2.94561 0.00276 0.00000 0.01666 0.01669 2.96230 D127 -1.09498 -0.00028 0.00000 -0.00545 -0.00532 -1.10030 D128 3.05467 -0.00132 0.00000 0.00073 0.00031 3.05498 D129 0.96688 0.00213 0.00000 0.00845 0.00873 0.97561 D130 -3.14067 -0.00285 0.00000 -0.01119 -0.01116 3.13136 D131 0.99988 0.00249 0.00000 0.00998 0.00996 1.00984 D132 -1.07458 0.00037 0.00000 0.00129 0.00127 -1.07330 Item Value Threshold Converged? Maximum Force 0.028611 0.002500 NO RMS Force 0.006267 0.001667 NO Maximum Displacement 0.280000 0.010000 NO RMS Displacement 0.082358 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417024 0.000000 3 O 1.414355 2.354400 0.000000 4 C 1.545161 2.459088 2.417150 0.000000 5 C 2.403768 1.432624 2.957565 2.897314 0.000000 6 C 2.363376 2.843677 1.425176 3.714368 3.598168 7 C 2.554468 2.878946 3.125359 1.529015 2.504950 8 O 2.473101 3.709448 2.743698 1.428315 4.153268 9 C 2.913082 2.434153 3.653945 2.529034 1.535583 10 C 3.698817 2.385076 4.266186 4.315786 1.522010 11 C 3.696506 4.267320 2.412064 4.812856 4.761579 12 O 3.803798 4.152594 4.443612 2.439595 3.748148 13 O 3.488453 2.863142 4.584280 3.015889 2.410195 14 O 4.080873 2.798112 4.365743 5.089896 2.400284 15 C 4.886052 5.234767 3.775375 6.170132 5.802765 16 O 4.146549 4.550559 2.805880 5.045241 4.604273 17 C 6.203465 6.622255 4.949404 7.348532 7.031201 18 O 5.093176 5.537046 4.210534 6.425184 6.397688 19 C 5.506908 5.970921 4.123628 6.286984 5.949044 20 C 6.457082 6.797087 5.121579 7.451172 6.895910 21 O 7.337473 7.611044 6.176730 8.587818 8.047183 22 O 6.173631 6.484124 4.871587 6.788555 6.146946 23 O 7.732711 8.157619 6.355775 8.622006 8.216758 24 H 1.098826 2.003663 2.058836 2.158852 3.295340 25 H 2.144333 2.783673 3.320475 1.096875 3.370884 26 H 2.669791 2.081137 2.656490 3.241062 1.098661 27 H 2.603685 3.180546 2.077410 3.993033 4.247379 28 H 2.669851 2.560378 2.082075 4.114084 3.166165 29 H 2.884665 3.325631 2.929279 2.146421 2.791838 30 H 2.588277 3.939542 2.871667 1.949365 4.666994 31 H 3.901685 3.382436 4.421791 3.467864 2.174142 32 H 4.529441 3.336085 4.975546 4.931000 2.147719 33 H 3.985677 2.622216 4.838150 4.504358 2.157651 34 H 3.930084 4.801983 2.635770 4.832083 5.385468 35 H 4.026196 4.662555 4.516537 2.545454 4.427716 36 H 4.131356 3.728660 5.194004 3.316592 3.238826 37 H 4.989924 3.652988 5.331003 5.959639 3.228486 38 H 5.011961 5.055277 4.045441 6.393382 5.521210 39 H 6.435821 7.062440 5.153169 7.463841 7.557734 40 H 5.926600 6.234901 5.099804 7.312134 7.080431 41 H 5.704908 6.399143 4.292934 6.324787 6.472357 42 H 6.671550 6.782742 5.428276 7.743334 6.763677 43 H 7.420073 7.737141 6.344461 8.714098 8.331690 44 H 5.871786 6.258217 4.617014 6.282260 5.829993 45 H 8.022089 8.394668 6.645809 8.817248 8.289302 6 7 8 9 10 6 C 0.000000 7 C 4.445664 0.000000 8 O 4.071390 2.388549 0.000000 9 C 4.681409 1.531010 3.753370 0.000000 10 C 4.553716 3.880047 5.636538 2.546983 0.000000 11 C 1.524816 5.395938 4.834996 5.782775 5.705667 12 O 5.810285 1.426962 2.892462 2.398064 4.941011 13 O 5.536885 2.434027 4.333852 1.426237 2.901808 14 O 4.192051 4.903971 6.311069 3.781563 1.429277 15 C 2.525728 6.801098 6.272872 7.010733 6.470947 16 O 2.403203 5.222223 5.103023 5.546835 5.519207 17 C 3.893727 7.865876 7.271351 8.169190 7.716145 18 O 2.920258 7.323832 6.482866 7.585184 7.065687 19 C 3.716559 6.396482 6.145426 6.809465 6.823715 20 C 4.325117 7.678836 7.386647 7.950930 7.568266 21 O 4.976837 9.123647 8.595924 9.297079 8.542520 22 O 4.687422 6.578309 6.715946 6.892555 6.924748 23 O 5.650414 8.816603 8.405556 9.187026 8.921744 24 H 2.577277 3.466029 2.844073 3.822390 4.385490 25 H 4.468559 2.144764 2.057781 2.843109 4.585869 26 H 3.232223 2.744104 4.238340 2.154818 2.130647 27 H 1.097581 5.010652 4.288563 5.285854 5.133214 28 H 1.096367 4.626700 4.764525 4.498628 3.811254 29 H 4.247207 1.099236 2.552345 2.157920 4.205106 30 H 3.996117 3.230718 0.972089 4.458405 6.098455 31 H 5.421270 2.153820 4.526210 1.099126 2.819120 32 H 5.350081 4.169849 6.199128 2.747439 1.098926 33 H 5.153011 4.203363 5.909709 2.821443 1.096259 34 H 2.136268 5.556504 4.538331 6.205507 6.493077 35 H 5.933550 1.933945 2.478509 3.229634 5.737077 36 H 6.276132 2.558689 4.456157 1.931715 3.785486 37 H 5.097852 5.718952 7.224751 4.470748 1.936954 38 H 2.723489 6.900448 6.722083 6.867929 5.947560 39 H 4.239553 8.085301 7.182848 8.575440 8.394388 40 H 3.748586 8.188510 7.430788 8.348615 7.597869 41 H 4.061081 6.532695 5.934335 7.174441 7.509157 42 H 4.561011 7.855785 7.865691 7.919900 7.229645 43 H 5.079427 9.395656 8.706138 9.594003 8.835029 44 H 4.724236 5.956114 6.143054 6.381487 6.732095 45 H 6.077474 8.846954 8.617681 9.190347 8.970811 11 12 13 14 15 11 C 0.000000 12 O 6.713594 0.000000 13 O 6.814824 2.776886 0.000000 14 O 5.227740 6.122282 4.232944 0.000000 15 C 1.537683 8.158025 7.963007 5.682915 0.000000 16 O 1.427970 6.510980 6.769522 5.114635 2.428973 17 C 2.538155 9.174204 9.239278 6.919190 1.546343 18 O 2.416069 8.643421 8.354907 6.283288 1.430564 19 C 2.398077 7.591786 8.090968 6.369988 2.885767 20 C 2.924552 8.946431 9.163310 6.849932 2.538323 21 O 3.803243 10.468672 10.312064 7.567155 2.459733 22 O 3.601103 7.686349 8.261253 6.556305 4.134486 23 O 4.179114 10.010849 10.444480 8.229475 3.771534 24 H 3.962297 4.551428 4.099401 4.623518 4.963837 25 H 5.696721 2.605120 2.777051 5.455362 6.963226 26 H 4.115464 4.067443 3.349979 2.589085 5.195497 27 H 2.136736 6.305137 5.927995 4.739655 2.731363 28 H 2.160457 6.044003 5.320030 3.220318 2.758365 29 H 4.920031 2.056251 3.368814 5.065009 6.379219 30 H 4.773187 3.758828 4.899947 6.643411 6.107949 31 H 6.363486 2.673454 2.061243 4.092465 7.588768 32 H 6.348637 5.075640 3.198962 2.081447 7.146976 33 H 6.448322 5.097048 2.603710 2.081876 7.185329 34 H 1.100595 6.758303 7.215676 6.160734 2.167741 35 H 6.714213 0.972814 3.662470 6.827742 8.206341 36 H 7.494275 2.362837 0.972981 5.155185 8.724576 37 H 6.099877 6.857366 4.745589 0.971389 6.421055 38 H 2.157067 8.306556 7.787297 4.984808 1.098836 39 H 2.827411 9.320322 9.638685 7.710896 2.163261 40 H 3.248636 9.531158 9.086566 6.676209 1.949040 41 H 2.693312 7.624916 8.444592 7.178078 3.332837 42 H 3.380923 9.165791 9.119452 6.389119 2.856532 43 H 4.040982 10.739063 10.519486 7.847674 2.601227 44 H 3.804158 6.965012 7.780896 6.566836 4.645262 45 H 4.661127 9.993974 10.505003 8.338819 4.451571 16 17 18 19 20 16 O 0.000000 17 C 2.878857 0.000000 18 O 3.668130 2.458985 0.000000 19 C 1.425375 2.513311 4.181119 0.000000 20 C 2.460235 1.527107 3.799743 1.531260 0.000000 21 O 4.158893 1.428424 2.965609 3.752751 2.400458 22 O 2.292823 3.722618 5.500830 1.407304 2.374895 23 O 3.690494 2.401871 4.844371 2.426552 1.422945 24 H 4.729174 6.359305 4.854695 6.057653 6.855746 25 H 6.050713 8.225393 7.061317 7.325389 8.430519 26 H 3.706412 6.278909 5.994204 4.984894 5.980216 27 H 3.339186 4.182504 2.543598 4.520447 4.937396 28 H 2.677930 4.166621 3.289976 4.025356 4.483729 29 H 4.524096 7.281717 7.065493 5.572738 6.938252 30 H 5.298812 7.143713 6.110139 6.330854 7.452606 31 H 5.894771 8.633295 8.310628 7.047278 8.230374 32 H 5.933581 8.269758 7.884290 7.133535 7.932505 33 H 6.425892 8.520647 7.611026 7.775709 8.498163 34 H 2.075398 2.815483 2.645003 2.671488 3.309880 35 H 6.556489 9.146022 8.648935 7.545903 8.943265 36 H 7.395425 9.953460 9.127957 8.664702 9.825190 37 H 5.971432 7.625857 6.993216 7.170049 7.547634 38 H 2.704226 2.164106 2.061770 3.292564 2.829450 39 H 3.319949 1.099430 2.652436 2.824363 2.148616 40 H 4.363088 2.641648 0.971453 4.741536 4.064743 41 H 2.071471 2.842614 4.402653 1.100381 2.167817 42 H 2.774176 2.154625 4.183856 2.152041 1.098734 43 H 4.683252 1.943634 2.595459 4.444091 3.234469 44 H 2.458405 4.417684 5.950931 1.918323 3.210556 45 H 3.888337 3.229730 5.640985 2.536018 1.928529 21 22 23 24 25 21 O 0.000000 22 O 4.758764 0.000000 23 O 2.855813 2.879795 0.000000 24 H 7.411268 6.896385 8.126921 0.000000 25 H 9.412526 7.862032 9.629208 2.347094 0.000000 26 H 7.332440 5.081647 7.262434 3.669493 3.982438 27 H 5.131941 5.627373 6.211675 2.329231 4.550460 28 H 5.065532 4.813575 5.888656 2.983880 4.799170 29 H 8.583413 5.641515 7.996755 3.898910 3.039618 30 H 8.425658 7.077177 8.465960 2.574144 2.307278 31 H 9.756659 6.908207 9.408199 4.870808 3.840943 32 H 9.101897 7.016666 9.225184 5.328960 5.251631 33 H 9.317607 7.958947 9.875052 4.485094 4.508764 34 H 4.156560 3.955587 4.315044 4.084106 5.710198 35 H 10.489287 7.695778 9.928746 4.690739 2.776625 36 H 11.082364 8.774154 11.058310 4.736733 2.985506 37 H 8.152239 7.292561 8.909763 5.469550 6.238552 38 H 2.658717 4.298416 4.152045 5.152899 7.151280 39 H 2.055771 4.117423 2.572599 6.516810 8.335026 40 H 2.639244 6.010119 5.009854 5.658261 7.915230 41 H 4.158475 2.048833 2.616308 6.192358 7.366115 42 H 2.587975 2.545488 2.061927 7.123893 8.702656 43 H 0.971808 5.570961 3.696222 7.349171 9.465563 44 H 5.575022 0.972988 3.708144 6.674763 7.372863 45 H 3.713107 2.474165 0.973358 8.528712 9.860682 26 27 28 29 30 26 H 0.000000 27 H 4.103345 0.000000 28 H 2.814855 1.778609 0.000000 29 H 2.577629 4.980771 4.486609 0.000000 30 H 4.799908 3.968943 4.797399 3.453116 0.000000 31 H 2.472616 6.146876 5.168293 2.431888 5.328800 32 H 2.475730 6.046275 4.615493 4.378171 6.781021 33 H 3.046683 5.550729 4.457039 4.764986 6.303854 34 H 4.792100 2.442037 3.052425 5.060996 4.361886 35 H 4.627860 6.381411 6.331160 2.282507 3.343320 36 H 4.058720 6.673557 6.153377 3.515398 5.091051 37 H 3.478845 5.585771 4.086151 5.924653 7.555614 38 H 4.928302 3.033398 2.497744 6.526026 6.636167 39 H 6.831468 4.400777 4.750465 7.487431 6.973946 40 H 6.683986 3.365589 3.925137 7.941048 7.051341 41 H 5.558243 4.743792 4.614147 5.683126 6.061161 42 H 5.836770 5.239179 4.450736 7.144598 7.993693 43 H 7.714539 5.023677 5.227865 8.939994 8.431114 44 H 4.767659 5.707065 4.931804 4.954981 6.594662 45 H 7.274312 6.761447 6.254954 7.957888 8.781241 31 32 33 34 35 31 H 0.000000 32 H 2.569454 0.000000 33 H 3.222102 1.782874 0.000000 34 H 6.828950 7.147441 7.181116 0.000000 35 H 3.545913 5.927004 5.935323 6.601823 0.000000 36 H 2.270886 3.913569 3.500766 7.807215 3.268077 37 H 4.674361 2.309434 2.287684 7.064764 7.618601 38 H 7.392376 6.595758 6.675861 3.065796 8.480029 39 H 9.085201 8.979721 9.166691 2.660131 9.178586 40 H 9.055225 8.411725 8.127135 3.557729 9.573711 41 H 7.458078 7.853536 8.415981 2.495984 7.438384 42 H 8.128249 7.526452 8.186501 4.030325 9.274147 43 H 10.144328 9.486534 9.526455 4.293032 10.740193 44 H 6.343219 6.771407 7.755305 4.041243 6.934636 45 H 9.298823 9.160274 9.974248 4.848838 9.929403 36 37 38 39 40 36 H 0.000000 37 H 5.646486 0.000000 38 H 8.611578 5.628179 0.000000 39 H 10.296397 8.473888 3.061060 0.000000 40 H 9.897806 7.292516 2.253541 2.946058 0.000000 41 H 8.943993 8.029137 4.004334 2.713155 5.042493 42 H 9.828083 6.988565 2.708878 3.051296 4.316111 43 H 11.305030 8.429022 2.894605 2.270245 2.059421 44 H 8.209177 7.347082 4.872547 4.694166 6.569001 45 H 11.080290 8.999486 4.723781 3.467426 5.851020 41 42 43 44 45 41 H 0.000000 42 H 3.060882 0.000000 43 H 4.738401 3.496265 0.000000 44 H 2.235343 3.464108 6.327958 0.000000 45 H 2.795137 2.281418 4.602304 3.299545 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914429 -0.065099 -1.284199 2 8 0 2.304266 1.152678 -0.673459 3 8 0 0.656859 -0.522412 -0.826178 4 6 0 2.968385 -1.178152 -1.089744 5 6 0 2.621464 1.057384 0.720354 6 6 0 -0.398827 0.389530 -1.117750 7 6 0 3.448164 -1.279369 0.358516 8 8 0 2.482626 -2.464316 -1.476914 9 6 0 3.800953 0.096637 0.929601 10 6 0 2.909673 2.464308 1.224354 11 6 0 -1.734192 -0.225474 -0.713232 12 8 0 4.599369 -2.116009 0.463297 13 8 0 4.952888 0.632262 0.281291 14 8 0 1.728793 3.256370 1.079465 15 6 0 -2.900715 0.724670 -1.030908 16 8 0 -1.706995 -0.511868 0.685459 17 6 0 -4.238400 0.140572 -0.520412 18 8 0 -2.939056 0.956416 -2.442056 19 6 0 -2.893058 -1.125919 1.183344 20 6 0 -4.141440 -0.271286 0.946907 21 8 0 -5.306408 1.078791 -0.660060 22 8 0 -2.746345 -1.296542 2.572541 23 8 0 -5.313232 -0.996230 1.302059 24 1 0 1.849973 0.165230 -2.356679 25 1 0 3.828311 -0.927048 -1.722679 26 1 0 1.754275 0.674880 1.275989 27 1 0 -0.433060 0.597555 -2.194894 28 1 0 -0.248002 1.337593 -0.588175 29 1 0 2.643005 -1.724028 0.960444 30 1 0 2.174239 -2.388112 -2.395634 31 1 0 4.016788 -0.008903 2.002147 32 1 0 3.203015 2.412147 2.282120 33 1 0 3.735846 2.903763 0.653303 34 1 0 -1.859917 -1.160476 -1.280043 35 1 0 4.340070 -2.973139 0.083217 36 1 0 5.667265 -0.008367 0.442389 37 1 0 1.962628 4.145506 1.393080 38 1 0 -2.720881 1.683449 -0.525100 39 1 0 -4.482977 -0.747804 -1.120177 40 1 0 -3.605905 1.645584 -2.597235 41 1 0 -3.021440 -2.112631 0.713498 42 1 0 -4.074841 0.630225 1.571453 43 1 0 -5.375152 1.282017 -1.607891 44 1 0 -1.996949 -1.906000 2.689474 45 1 0 -5.197010 -1.241367 2.236845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4259550 0.1185581 0.1144062 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2243.8137590900 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86054913 A.U. after 11 cycles Convg = 0.8964D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006922164 RMS 0.001939839 Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.37D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00434 0.00458 0.00499 Eigenvalues --- 0.00499 0.01115 0.01190 0.01192 0.01213 Eigenvalues --- 0.01305 0.01325 0.01326 0.01336 0.01341 Eigenvalues --- 0.01346 0.01372 0.01383 0.02721 0.02753 Eigenvalues --- 0.03043 0.03184 0.04250 0.04401 0.04436 Eigenvalues --- 0.04494 0.04650 0.04670 0.04749 0.04779 Eigenvalues --- 0.05053 0.05086 0.05101 0.05184 0.05311 Eigenvalues --- 0.05341 0.05635 0.05865 0.05915 0.06007 Eigenvalues --- 0.06168 0.06470 0.06629 0.06656 0.06951 Eigenvalues --- 0.06988 0.07139 0.07202 0.07582 0.07852 Eigenvalues --- 0.09029 0.09227 0.10637 0.11137 0.11152 Eigenvalues --- 0.11223 0.11522 0.12000 0.13677 0.13742 Eigenvalues --- 0.14298 0.14528 0.15694 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16553 0.16610 0.17457 0.17705 0.18670 Eigenvalues --- 0.18880 0.19199 0.19611 0.20074 0.20376 Eigenvalues --- 0.22020 0.22242 0.25261 0.25752 0.25772 Eigenvalues --- 0.26654 0.26764 0.26907 0.27130 0.27348 Eigenvalues --- 0.27596 0.28012 0.29615 0.33944 0.34047 Eigenvalues --- 0.34197 0.34254 0.34292 0.34317 0.34330 Eigenvalues --- 0.34339 0.34365 0.34386 0.34393 0.34429 Eigenvalues --- 0.34513 0.34693 0.36704 0.37499 0.37852 Eigenvalues --- 0.37918 0.38984 0.40068 0.41105 0.41299 Eigenvalues --- 0.41331 0.41445 0.41476 0.41511 0.41710 Eigenvalues --- 0.42245 0.50880 0.51193 0.51268 0.51311 Eigenvalues --- 0.51360 0.51397 0.51437 0.515301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44140 -0.44140 Cosine: 0.965 > 0.500 Length: 1.037 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.07164998 RMS(Int)= 0.00124319 Iteration 2 RMS(Cart)= 0.00215660 RMS(Int)= 0.00007487 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00007486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67779 -0.00692 -0.00656 0.00012 -0.00647 2.67132 R2 2.67274 -0.00663 -0.00697 0.00214 -0.00483 2.66791 R3 2.91993 -0.00043 -0.00168 -0.00145 -0.00323 2.91670 R4 2.07648 0.00197 0.00089 0.00116 0.00205 2.07853 R5 2.70727 -0.00075 -0.00245 0.00325 0.00088 2.70814 R6 2.69319 -0.00116 -0.00301 0.00272 -0.00029 2.69290 R7 2.88942 -0.00461 -0.00543 -0.00037 -0.00589 2.88353 R8 2.69912 -0.00049 0.00014 -0.00068 -0.00053 2.69859 R9 2.07279 0.00109 0.00064 0.00044 0.00108 2.07388 R10 2.90183 -0.00389 -0.00471 0.00410 -0.00051 2.90132 R11 2.87618 -0.00299 -0.00613 0.00442 -0.00171 2.87447 R12 2.07617 0.00059 0.00044 0.00012 0.00056 2.07673 R13 2.88148 -0.00291 -0.00483 0.00268 -0.00215 2.87933 R14 2.07413 0.00108 0.00089 0.00009 0.00098 2.07511 R15 2.07183 0.00045 0.00063 -0.00032 0.00031 2.07215 R16 2.89319 -0.00373 -0.00538 0.00407 -0.00128 2.89191 R17 2.69657 0.00019 0.00003 0.00015 0.00018 2.69674 R18 2.07726 0.00107 0.00116 -0.00029 0.00087 2.07813 R19 1.83698 -0.00241 -0.00195 0.00048 -0.00148 1.83550 R20 2.69520 -0.00082 -0.00070 0.00008 -0.00061 2.69458 R21 2.07705 0.00166 0.00134 0.00018 0.00151 2.07856 R22 2.70094 -0.00101 0.00142 -0.00283 -0.00140 2.69954 R23 2.07667 0.00175 0.00152 0.00004 0.00156 2.07823 R24 2.07163 0.00068 0.00120 -0.00083 0.00038 2.07201 R25 2.90580 -0.00260 -0.00461 0.00280 -0.00181 2.90398 R26 2.69847 -0.00344 -0.00406 0.00161 -0.00245 2.69603 R27 2.07982 0.00173 0.00120 0.00045 0.00166 2.08148 R28 1.83835 -0.00188 -0.00173 0.00062 -0.00111 1.83725 R29 1.83867 -0.00159 -0.00149 0.00056 -0.00093 1.83774 R30 1.83566 -0.00249 -0.00234 0.00088 -0.00146 1.83420 R31 2.92217 -0.00413 -0.00095 -0.00408 -0.00505 2.91712 R32 2.70337 -0.00011 0.00063 -0.00092 -0.00030 2.70308 R33 2.07650 0.00116 0.00095 0.00011 0.00106 2.07756 R34 2.69357 -0.00611 -0.00437 -0.00123 -0.00558 2.68799 R35 2.88581 -0.00451 -0.00581 0.00177 -0.00404 2.88177 R36 2.69933 -0.00062 0.00044 -0.00118 -0.00074 2.69859 R37 2.07762 0.00161 0.00128 0.00020 0.00148 2.07910 R38 1.83578 -0.00214 -0.00196 0.00070 -0.00126 1.83452 R39 2.89366 -0.00272 -0.00491 0.00291 -0.00199 2.89167 R40 2.65942 -0.00441 -0.00402 0.00084 -0.00318 2.65624 R41 2.07942 0.00291 0.00173 0.00114 0.00287 2.08229 R42 2.68898 -0.00146 -0.00084 -0.00036 -0.00120 2.68777 R43 2.07631 0.00120 0.00106 0.00000 0.00107 2.07737 R44 1.83645 -0.00222 -0.00213 0.00084 -0.00129 1.83516 R45 1.83868 -0.00201 -0.00179 0.00059 -0.00120 1.83748 R46 1.83938 -0.00186 -0.00156 0.00043 -0.00113 1.83825 A1 1.96374 0.00196 0.00149 -0.00012 0.00138 1.96513 A2 1.95753 -0.00005 0.00060 -0.01298 -0.01278 1.94475 A3 1.83037 -0.00266 -0.00367 0.00140 -0.00212 1.82825 A4 1.91009 -0.00402 -0.00462 -0.00017 -0.00476 1.90533 A5 1.90889 0.00142 0.00160 0.00624 0.00782 1.91671 A6 1.89003 0.00367 0.00493 0.00654 0.01162 1.90165 A7 2.00763 -0.00175 -0.00411 0.00094 -0.00349 2.00414 A8 1.96652 0.00148 -0.00485 0.00968 0.00483 1.97135 A9 1.96159 0.00058 0.00107 -0.01178 -0.01118 1.95040 A10 1.96337 0.00337 0.00331 0.00481 0.00820 1.97157 A11 1.87258 -0.00139 -0.00191 0.00171 -0.00021 1.87237 A12 1.87954 -0.00523 -0.00576 -0.00228 -0.00779 1.87174 A13 1.89201 0.00027 0.00014 -0.00238 -0.00213 1.88988 A14 1.89268 0.00251 0.00327 0.01050 0.01364 1.90632 A15 1.92224 0.00212 0.00391 0.00310 0.00688 1.92913 A16 1.87823 -0.00174 -0.00320 0.00067 -0.00247 1.87576 A17 1.91817 -0.00060 -0.00041 -0.00386 -0.00423 1.91395 A18 1.96901 -0.00035 -0.00177 0.00260 0.00091 1.96993 A19 1.89604 -0.00119 -0.00115 -0.00340 -0.00454 1.89150 A20 1.87950 0.00175 0.00257 0.00068 0.00322 1.88272 A21 1.91383 -0.00484 -0.00615 0.00022 -0.00593 1.90791 A22 1.92320 0.00124 0.00255 -0.00280 -0.00028 1.92292 A23 1.93115 0.00130 0.00156 -0.00093 0.00064 1.93179 A24 1.88544 0.00140 0.00013 0.00342 0.00354 1.88899 A25 1.91889 0.00160 0.00219 -0.00012 0.00207 1.92096 A26 1.89065 -0.00062 -0.00018 0.00031 0.00011 1.89076 A27 1.94563 -0.00078 -0.00106 -0.00464 -0.00605 1.93959 A28 1.94068 0.00118 0.00147 -0.00243 -0.00089 1.93979 A29 1.89189 -0.00118 -0.00105 -0.00086 -0.00189 1.89000 A30 1.88984 -0.00273 -0.00334 -0.00227 -0.00551 1.88433 A31 1.90507 0.00113 0.00096 0.00089 0.00192 1.90700 A32 1.88972 0.00252 0.00323 0.00983 0.01302 1.90274 A33 1.86867 0.00386 0.00298 0.00464 0.00762 1.87629 A34 1.91186 -0.00063 -0.00157 0.00331 0.00159 1.91345 A35 1.90019 -0.00007 -0.00072 0.00092 0.00021 1.90040 A36 1.92184 -0.00030 0.00061 -0.00583 -0.00515 1.91669 A37 1.93273 -0.00046 0.00071 -0.00233 -0.00158 1.93115 A38 1.89963 -0.00027 -0.00097 -0.00271 -0.00365 1.89598 A39 1.89761 0.00175 0.00199 0.00658 0.00856 1.90617 A40 1.89890 -0.00449 -0.00633 0.00198 -0.00434 1.89456 A41 1.90224 -0.00128 -0.00311 -0.00029 -0.00338 1.89886 A42 1.91853 -0.00118 -0.00155 -0.00156 -0.00306 1.91548 A43 1.92242 0.00288 0.00502 -0.00150 0.00336 1.92579 A44 1.92591 0.00404 0.00572 0.00279 0.00842 1.93434 A45 1.89574 -0.00002 0.00047 -0.00148 -0.00118 1.89456 A46 1.93943 0.00198 0.00001 0.00383 0.00383 1.94326 A47 1.90082 -0.00262 -0.00248 -0.00235 -0.00482 1.89600 A48 1.88185 0.00094 0.00183 0.00343 0.00526 1.88711 A49 1.91849 -0.00086 -0.00063 -0.00491 -0.00559 1.91291 A50 1.90909 -0.00112 -0.00041 -0.00174 -0.00217 1.90692 A51 1.91371 0.00172 0.00178 0.00192 0.00373 1.91744 A52 1.84716 0.00128 0.00047 0.00247 0.00294 1.85011 A53 1.84468 -0.00005 -0.00068 0.00108 0.00040 1.84508 A54 1.85004 0.00387 0.00275 0.00509 0.00784 1.85788 A55 1.93334 0.00081 -0.00002 -0.00161 -0.00170 1.93164 A56 1.90098 -0.00314 -0.00398 -0.00215 -0.00610 1.89489 A57 1.89641 -0.00042 -0.00060 -0.00161 -0.00218 1.89423 A58 1.94299 0.00111 0.00258 -0.00192 0.00065 1.94363 A59 1.89568 -0.00044 -0.00006 -0.00041 -0.00049 1.89519 A60 1.89347 0.00211 0.00214 0.00793 0.01002 1.90349 A61 1.99620 -0.00150 -0.00255 -0.00431 -0.00687 1.98933 A62 1.94352 -0.00122 -0.00092 -0.00630 -0.00727 1.93625 A63 1.94595 0.00164 0.00307 -0.00184 0.00121 1.94716 A64 1.89395 -0.00017 -0.00005 0.00018 0.00006 1.89401 A65 1.89500 -0.00141 -0.00328 0.00162 -0.00163 1.89336 A66 1.89691 -0.00048 -0.00074 -0.00229 -0.00303 1.89388 A67 1.88712 0.00169 0.00200 0.00906 0.01102 1.89814 A68 1.86596 0.00256 0.00268 0.00181 0.00449 1.87045 A69 1.96493 0.00160 0.00219 -0.00501 -0.00290 1.96204 A70 1.88629 0.00036 -0.00061 0.00399 0.00338 1.88968 A71 1.91159 -0.00043 -0.00029 -0.00261 -0.00293 1.90866 A72 1.88082 -0.00385 -0.00498 0.00115 -0.00379 1.87703 A73 1.91710 -0.00121 -0.00068 -0.00390 -0.00456 1.91254 A74 1.90174 0.00363 0.00445 0.00702 0.01145 1.91319 A75 1.92906 -0.00066 -0.00141 -0.00426 -0.00574 1.92332 A76 1.90174 -0.00063 -0.00096 0.00131 0.00032 1.90206 A77 1.90575 0.00043 0.00050 -0.00125 -0.00076 1.90499 A78 1.92675 -0.00058 -0.00042 -0.00203 -0.00244 1.92431 A79 1.89732 -0.00085 -0.00021 -0.00392 -0.00415 1.89317 A80 1.90293 0.00233 0.00261 0.01035 0.01296 1.91589 A81 1.86043 0.00279 0.00278 0.00225 0.00503 1.86546 A82 1.84925 0.00426 0.00120 0.00884 0.01004 1.85929 A83 1.84385 0.00049 0.00015 0.00099 0.00114 1.84499 D1 1.20205 -0.00329 -0.00312 -0.04072 -0.04380 1.15826 D2 -0.96049 0.00058 0.00140 -0.03036 -0.02882 -0.98931 D3 -3.00788 -0.00218 -0.00264 -0.03239 -0.03494 -3.04282 D4 1.07495 -0.00029 -0.00072 -0.00410 -0.00463 1.07032 D5 -3.01962 -0.00199 -0.00236 -0.02125 -0.02379 -3.04341 D6 -0.95173 0.00093 0.00191 -0.00972 -0.00782 -0.95955 D7 0.82456 0.00214 0.00222 0.05408 0.05628 0.88083 D8 2.94957 -0.00180 -0.00207 0.04592 0.04382 2.99339 D9 -1.25359 0.00236 0.00264 0.06280 0.06548 -1.18811 D10 -1.36764 0.00266 0.00335 0.06378 0.06710 -1.30054 D11 0.75737 -0.00128 -0.00093 0.05562 0.05465 0.81202 D12 2.83740 0.00288 0.00378 0.07250 0.07630 2.91370 D13 2.83596 0.00109 0.00106 0.05251 0.05352 2.88948 D14 -1.32221 -0.00284 -0.00322 0.04435 0.04107 -1.28115 D15 0.75781 0.00132 0.00149 0.06123 0.06273 0.82053 D16 1.06350 -0.00015 0.00034 -0.01049 -0.01020 1.05330 D17 -3.06681 -0.00040 -0.00143 -0.00491 -0.00639 -3.07321 D18 -1.02480 0.00038 -0.00041 -0.00581 -0.00623 -1.03103 D19 3.05034 0.00022 -0.00044 0.00884 0.00838 3.05872 D20 0.97719 0.00073 0.00160 0.00621 0.00784 0.98503 D21 -1.11327 -0.00013 -0.00073 0.00823 0.00748 -1.10579 D22 -0.82670 -0.00104 -0.00094 -0.04071 -0.04153 -0.86824 D23 -2.93741 0.00217 0.00305 -0.03294 -0.02981 -2.96722 D24 1.27049 -0.00088 -0.00110 -0.04302 -0.04406 1.22642 D25 -2.99877 -0.00195 -0.00174 -0.03732 -0.03903 -3.03779 D26 1.17371 0.00126 0.00225 -0.02955 -0.02730 1.14641 D27 -0.90158 -0.00179 -0.00191 -0.03962 -0.04156 -0.94313 D28 1.24004 -0.00224 -0.00256 -0.04722 -0.04979 1.19026 D29 -0.87066 0.00098 0.00143 -0.03945 -0.03806 -0.90873 D30 -2.94595 -0.00208 -0.00273 -0.04952 -0.05232 -2.99827 D31 0.96342 0.00094 0.00074 0.00917 0.01021 0.97363 D32 3.13441 0.00017 0.00026 -0.00424 -0.00416 3.13025 D33 -1.10484 -0.00100 -0.00087 -0.00271 -0.00371 -1.10854 D34 -1.01172 0.00005 -0.00173 0.02679 0.02509 -0.98664 D35 1.10406 -0.00095 -0.00229 0.02654 0.02426 1.12832 D36 -3.10026 0.00097 0.00007 0.03166 0.03175 -3.06851 D37 -3.11066 0.00103 0.00075 0.02201 0.02278 -3.08788 D38 -0.99488 0.00003 0.00019 0.02176 0.02195 -0.97293 D39 1.08399 0.00194 0.00255 0.02688 0.02944 1.11343 D40 1.08997 -0.00014 -0.00058 0.02182 0.02123 1.11120 D41 -3.07743 -0.00114 -0.00114 0.02157 0.02040 -3.05703 D42 -0.99857 0.00077 0.00122 0.02669 0.02789 -0.97068 D43 1.09169 0.00036 0.00032 0.06798 0.06830 1.15999 D44 -3.09488 0.00043 0.00060 0.06716 0.06781 -3.02707 D45 -1.01902 -0.00107 -0.00172 0.06426 0.06255 -0.95647 D46 -3.06749 0.00159 0.00187 0.07399 0.07582 -2.99167 D47 -0.97087 0.00166 0.00215 0.07317 0.07533 -0.89554 D48 1.10499 0.00016 -0.00017 0.07027 0.07007 1.17506 D49 -0.97538 0.00106 0.00110 0.07180 0.07288 -0.90250 D50 1.12124 0.00113 0.00138 0.07099 0.07239 1.19363 D51 -3.08609 -0.00037 -0.00094 0.06808 0.06713 -3.01895 D52 -3.12846 -0.00008 -0.00051 0.06751 0.06698 -3.06148 D53 1.03892 0.00146 0.00195 0.07275 0.07469 1.11360 D54 -1.03648 0.00032 0.00013 0.06981 0.06994 -0.96654 D55 -1.03213 -0.00056 -0.00098 0.06630 0.06531 -0.96682 D56 3.13524 0.00097 0.00147 0.07154 0.07301 -3.07493 D57 1.05985 -0.00016 -0.00034 0.06860 0.06827 1.12812 D58 1.02780 0.00041 0.00009 0.06860 0.06869 1.09649 D59 -1.08801 0.00194 0.00255 0.07384 0.07640 -1.01162 D60 3.11978 0.00081 0.00073 0.07090 0.07165 -3.09176 D61 0.91615 -0.00031 -0.00059 0.00208 0.00135 0.91749 D62 -1.17987 0.00048 0.00087 0.00028 0.00106 -1.17881 D63 3.01826 -0.00123 -0.00140 -0.00470 -0.00621 3.01205 D64 3.05630 -0.00119 -0.00177 -0.00549 -0.00729 3.04901 D65 0.96029 -0.00041 -0.00031 -0.00729 -0.00758 0.95271 D66 -1.12477 -0.00211 -0.00258 -0.01227 -0.01484 -1.13961 D67 -1.17326 0.00090 0.00076 0.00547 0.00621 -1.16705 D68 3.01391 0.00169 0.00222 0.00367 0.00593 3.01983 D69 0.92885 -0.00002 -0.00005 -0.00131 -0.00134 0.92751 D70 -0.98753 -0.00002 -0.00059 0.01656 0.01583 -0.97170 D71 -3.13070 0.00204 0.00205 0.02545 0.02760 -3.10309 D72 1.08906 0.00081 0.00092 0.02022 0.02118 1.11024 D73 3.14125 0.00216 0.00245 0.03403 0.03655 -3.10539 D74 -1.03896 0.00104 0.00049 0.03726 0.03767 -1.00129 D75 1.04731 0.00153 0.00095 0.03665 0.03760 1.08491 D76 -3.12056 0.00002 -0.00053 0.00566 0.00513 -3.11544 D77 1.07855 0.00261 0.00403 0.00570 0.00991 1.08846 D78 -1.01439 -0.00178 -0.00276 0.00672 0.00378 -1.01061 D79 -3.06634 0.00104 0.00149 -0.00687 -0.00537 -3.07171 D80 1.07425 0.00123 0.00096 -0.00197 -0.00101 1.07323 D81 -0.98530 0.00072 0.00103 -0.00935 -0.00834 -0.99364 D82 -0.96092 -0.00152 -0.00206 -0.01059 -0.01263 -0.97355 D83 -3.10352 -0.00133 -0.00259 -0.00569 -0.00827 -3.11180 D84 1.12012 -0.00184 -0.00252 -0.01307 -0.01560 1.10452 D85 1.14115 -0.00063 -0.00051 -0.01236 -0.01286 1.12829 D86 -1.00145 -0.00045 -0.00104 -0.00746 -0.00850 -1.00995 D87 -3.06100 -0.00095 -0.00097 -0.01483 -0.01582 -3.07682 D88 -3.11464 0.00062 -0.00074 0.00886 0.00813 -3.10651 D89 1.03999 0.00039 0.00129 0.00873 0.00995 1.04994 D90 -1.05928 0.00122 0.00107 0.01273 0.01379 -1.04549 D91 0.89828 0.00093 0.00125 0.01385 0.01510 0.91338 D92 3.01778 -0.00058 -0.00143 0.01022 0.00879 3.02657 D93 -1.18886 0.00237 0.00276 0.02039 0.02316 -1.16570 D94 3.01631 -0.00175 -0.00205 0.00869 0.00663 3.02294 D95 -1.14738 -0.00326 -0.00473 0.00506 0.00032 -1.14706 D96 0.92916 -0.00031 -0.00054 0.01523 0.01470 0.94386 D97 -1.18320 0.00124 0.00204 0.01704 0.01909 -1.16412 D98 0.93630 -0.00027 -0.00064 0.01342 0.01278 0.94907 D99 3.01284 0.00268 0.00356 0.02358 0.02715 3.03999 D100 -3.01470 0.00226 0.00293 0.03272 0.03563 -2.97907 D101 1.13169 0.00265 0.00394 0.03746 0.04147 1.17316 D102 -0.95330 0.00118 0.00121 0.03408 0.03523 -0.91807 D103 -1.02416 -0.00125 -0.00236 -0.01247 -0.01482 -1.03898 D104 -3.09939 0.00231 0.00288 -0.01349 -0.01059 -3.10999 D105 1.11414 -0.00202 -0.00195 -0.02277 -0.02469 1.08945 D106 -0.85683 0.00037 -0.00003 -0.01560 -0.01558 -0.87241 D107 -2.97694 0.00191 0.00205 -0.01124 -0.00917 -2.98611 D108 1.22948 -0.00080 -0.00084 -0.02381 -0.02462 1.20486 D109 -3.00575 0.00008 -0.00101 -0.01026 -0.01126 -3.01700 D110 1.15732 0.00161 0.00106 -0.00590 -0.00485 1.15248 D111 -0.91943 -0.00110 -0.00182 -0.01847 -0.02030 -0.93974 D112 1.22856 -0.00089 -0.00114 -0.02069 -0.02181 1.20675 D113 -0.89156 0.00064 0.00093 -0.01633 -0.01540 -0.90696 D114 -2.96832 -0.00207 -0.00195 -0.02890 -0.03086 -2.99917 D115 1.04903 0.00362 0.00447 0.05014 0.05467 1.10371 D116 -3.08670 0.00219 0.00312 0.04211 0.04521 -3.04149 D117 -1.03158 0.00178 0.00157 0.04527 0.04680 -0.98478 D118 0.90571 0.00133 0.00237 0.01580 0.01819 0.92390 D119 3.01096 -0.00026 -0.00006 0.01334 0.01329 3.02426 D120 -1.18568 0.00173 0.00275 0.02236 0.02512 -1.16056 D121 2.98414 0.00023 -0.00031 0.01850 0.01818 3.00232 D122 -1.19379 -0.00137 -0.00275 0.01603 0.01328 -1.18051 D123 0.89275 0.00062 0.00006 0.02506 0.02511 0.91786 D124 -1.22949 0.00166 0.00173 0.02542 0.02716 -1.20233 D125 0.87576 0.00007 -0.00070 0.02295 0.02227 0.89803 D126 2.96230 0.00205 0.00211 0.03198 0.03409 2.99640 D127 -1.10030 -0.00046 -0.00067 0.00110 0.00040 -1.09990 D128 3.05498 -0.00034 0.00004 0.00414 0.00414 3.05912 D129 0.97561 0.00128 0.00110 0.00422 0.00539 0.98100 D130 3.13136 -0.00105 -0.00141 -0.00423 -0.00567 3.12569 D131 1.00984 0.00053 0.00126 0.00148 0.00275 1.01259 D132 -1.07330 0.00047 0.00016 0.00109 0.00127 -1.07204 Item Value Threshold Converged? Maximum Force 0.006922 0.002500 NO RMS Force 0.001940 0.001667 NO Maximum Displacement 0.308708 0.010000 NO RMS Displacement 0.071832 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413603 0.000000 3 O 1.411800 2.350515 0.000000 4 C 1.543453 2.444295 2.409629 0.000000 5 C 2.398612 1.433088 2.928032 2.890571 0.000000 6 C 2.364919 2.843340 1.425024 3.711722 3.556190 7 C 2.540875 2.873703 3.065147 1.525900 2.505579 8 O 2.478162 3.705614 2.769293 1.428032 4.162939 9 C 2.909980 2.440125 3.604746 2.520686 1.535310 10 C 3.692224 2.382549 4.248649 4.298312 1.521105 11 C 3.692093 4.261594 2.405958 4.800351 4.704147 12 O 3.796101 4.148618 4.387933 2.436316 3.744971 13 O 3.506365 2.884088 4.563655 3.004668 2.409891 14 O 4.101898 2.830606 4.370472 5.095497 2.395216 15 C 4.885495 5.255548 3.770807 6.159063 5.784685 16 O 4.160973 4.535994 2.835080 5.064324 4.530628 17 C 6.196505 6.633264 4.939616 7.328428 6.997967 18 O 5.068558 5.553224 4.175368 6.382785 6.380878 19 C 5.508771 5.950717 4.134074 6.289040 5.867954 20 C 6.460143 6.796595 5.129675 7.451293 6.846216 21 O 7.337586 7.642213 6.172702 8.574497 8.044780 22 O 6.194178 6.469641 4.904876 6.818735 6.071944 23 O 7.730381 8.150045 6.357109 8.613248 8.153420 24 H 1.099911 1.999963 2.063006 2.166803 3.293225 25 H 2.143100 2.737156 3.322912 1.097449 3.324619 26 H 2.663659 2.078754 2.618319 3.252305 1.098956 27 H 2.610262 3.185517 2.077478 4.003324 4.218888 28 H 2.670086 2.560037 2.082522 4.105434 3.117568 29 H 2.846505 3.307247 2.830065 2.142633 2.791486 30 H 2.605840 3.940794 2.931759 1.953731 4.679950 31 H 3.888202 3.384384 4.347774 3.459473 2.170737 32 H 4.521196 3.331153 4.964911 4.900559 2.145043 33 H 3.952545 2.588139 4.798535 4.467905 2.154783 34 H 3.909113 4.782021 2.601786 4.792988 5.304958 35 H 4.011296 4.651730 4.465458 2.537889 4.427631 36 H 4.126061 3.734908 5.146865 3.280005 3.237949 37 H 5.003278 3.674477 5.332815 5.959482 3.227120 38 H 5.031509 5.098655 4.063326 6.408004 5.535943 39 H 6.401818 7.048177 5.111713 7.406988 7.489746 40 H 5.891068 6.242390 5.060997 7.262401 7.064479 41 H 5.682706 6.356803 4.274112 6.297189 6.364669 42 H 6.671324 6.778810 5.436917 7.748310 6.723062 43 H 7.439779 7.803776 6.352713 8.711226 8.365600 44 H 5.897239 6.233786 4.657898 6.320080 5.734025 45 H 8.023492 8.380743 6.654113 8.817598 8.217771 6 7 8 9 10 6 C 0.000000 7 C 4.386979 0.000000 8 O 4.098524 2.378966 0.000000 9 C 4.630550 1.530331 3.744954 0.000000 10 C 4.527370 3.879324 5.636141 2.546775 0.000000 11 C 1.523678 5.305664 4.862640 5.699272 5.667937 12 O 5.757560 1.427056 2.864883 2.392805 4.934193 13 O 5.528942 2.431872 4.309195 1.425913 2.890223 14 O 4.187279 4.898229 6.335644 3.773648 1.428535 15 C 2.527310 6.732428 6.281147 6.964870 6.485035 16 O 2.397090 5.151502 5.195135 5.449577 5.444810 17 C 3.890897 7.774836 7.277429 8.097814 7.715930 18 O 2.915744 7.236370 6.433317 7.540656 7.094252 19 C 3.705711 6.300446 6.220472 6.690979 6.745980 20 C 4.317013 7.598240 7.440163 7.864794 7.533629 21 O 4.977721 9.053924 8.596821 9.257560 8.583225 22 O 4.681178 6.512427 6.835019 6.781102 6.836319 23 O 5.642897 8.715676 8.452790 9.079167 8.873493 24 H 2.590678 3.468189 2.840926 3.837931 4.379416 25 H 4.480034 2.140886 2.067778 2.807804 4.516134 26 H 3.156383 2.751724 4.277061 2.151425 2.132481 27 H 1.098100 4.974923 4.314280 5.262503 5.115158 28 H 1.096533 4.570392 4.786356 4.444988 3.779655 29 H 4.139302 1.099699 2.557649 2.159083 4.211559 30 H 4.063169 3.225104 0.971307 4.455063 6.099646 31 H 5.336214 2.151116 4.516924 1.099927 2.828603 32 H 5.336097 4.151720 6.192565 2.712030 1.099750 33 H 5.107088 4.212661 5.880520 2.851663 1.096460 34 H 2.139845 5.422783 4.532876 6.088244 6.437046 35 H 5.884440 1.935645 2.442494 3.226090 5.732343 36 H 6.244707 2.539584 4.394628 1.931364 3.786877 37 H 5.090748 5.718233 7.242708 4.470544 1.941145 38 H 2.728178 6.873025 6.756409 6.861165 5.993200 39 H 4.226384 7.943836 7.145818 8.460173 8.363873 40 H 3.731877 8.103720 7.374182 8.307838 7.630036 41 H 4.037942 6.393984 5.978435 7.020913 7.409966 42 H 4.536542 7.797551 7.926443 7.851316 7.200265 43 H 5.109063 9.341353 8.696547 9.587001 8.924769 44 H 4.724106 5.883214 6.285543 6.246189 6.612598 45 H 6.066986 8.752229 8.687034 9.074916 8.904381 11 12 13 14 15 11 C 0.000000 12 O 6.621546 0.000000 13 O 6.775629 2.764224 0.000000 14 O 5.206410 6.112080 4.244436 0.000000 15 C 1.536723 8.084752 7.964321 5.720126 0.000000 16 O 1.426675 6.435290 6.702484 5.028679 2.422378 17 C 2.533674 9.071395 9.213280 6.937216 1.543672 18 O 2.409890 8.552822 8.368229 6.355972 1.430407 19 C 2.389187 7.482762 8.002037 6.282720 2.874767 20 C 2.918273 8.852551 9.109946 6.810211 2.528046 21 O 3.800320 10.386837 10.319546 7.629461 2.458179 22 O 3.595372 7.603910 8.164776 6.438546 4.125457 23 O 4.173626 9.890723 10.369922 8.177786 3.763863 24 H 3.973893 4.566589 4.148825 4.650648 4.964942 25 H 5.704339 2.615295 2.732026 5.424285 6.971740 26 H 4.022503 4.071196 3.347070 2.553787 5.139891 27 H 2.138761 6.281736 5.955562 4.745576 2.707135 28 H 2.161087 5.991466 5.307243 3.210255 2.794648 29 H 4.773391 2.066070 3.368746 5.045597 6.254592 30 H 4.853206 3.737619 4.883828 6.680692 6.155189 31 H 6.231873 2.671619 2.067715 4.065049 7.499961 32 H 6.324344 5.036637 3.119039 2.083814 7.183748 33 H 6.396097 5.111809 2.630001 2.087310 7.179635 34 H 1.101472 6.619866 7.150177 6.132500 2.165948 35 H 6.631920 0.972229 3.643126 6.822069 8.131270 36 H 7.426551 2.330262 0.972490 5.168926 8.696451 37 H 6.080475 6.852778 4.758213 0.970616 6.463685 38 H 2.155018 8.276129 7.821932 5.046194 1.099396 39 H 2.811714 9.162657 9.575072 7.710046 2.161537 40 H 3.242988 9.443478 9.101073 6.752941 1.951488 41 H 2.670254 7.470229 8.325310 7.081426 3.307188 42 H 3.360996 9.097431 9.074898 6.341479 2.832947 43 H 4.057362 10.671279 10.568917 7.973847 2.628650 44 H 3.806240 6.873910 7.658279 6.419179 4.643297 45 H 4.653866 9.878930 10.415023 8.257975 4.441923 16 17 18 19 20 16 O 0.000000 17 C 2.874788 0.000000 18 O 3.659664 2.457155 0.000000 19 C 1.422421 2.505681 4.169464 0.000000 20 C 2.454553 1.524968 3.792302 1.530206 0.000000 21 O 4.155631 1.428032 2.964695 3.746550 2.396972 22 O 2.291872 3.714346 5.490595 1.405620 2.369419 23 O 3.684289 2.399869 4.841872 2.423108 1.422308 24 H 4.753998 6.357922 4.831953 6.073398 6.863992 25 H 6.069320 8.226662 7.052539 7.333051 8.438481 26 H 3.604059 6.211045 5.935690 4.879651 5.904079 27 H 3.335516 4.163117 2.513003 4.513008 4.917059 28 H 2.638240 4.189452 3.340412 3.993235 4.475083 29 H 4.414369 7.134611 6.914617 5.436307 6.815084 30 H 5.438127 7.195405 6.093797 6.459322 7.552839 31 H 5.739136 8.510305 8.229593 6.862243 8.085468 32 H 5.875090 8.293019 7.930680 7.070051 7.922693 33 H 6.343715 8.504192 7.618484 7.691635 8.451226 34 H 2.077598 2.803423 2.639781 2.659238 3.300794 35 H 6.512763 9.046209 8.541153 7.470491 8.870449 36 H 7.308308 9.894554 9.106301 8.550051 9.745330 37 H 5.885213 7.652395 7.075704 7.083316 7.511179 38 H 2.687995 2.161814 2.069279 3.273680 2.808793 39 H 3.304237 1.100212 2.657151 2.802931 2.145078 40 H 4.356510 2.662591 0.970788 4.742377 4.073794 41 H 2.067982 2.818032 4.373003 1.101900 2.164688 42 H 2.753797 2.152610 4.163755 2.148459 1.099298 43 H 4.695644 1.946241 2.624527 4.440010 3.231303 44 H 2.465790 4.414814 5.947570 1.923267 3.209895 45 H 3.880342 3.227472 5.636062 2.534163 1.928336 21 22 23 24 25 21 O 0.000000 22 O 4.752828 0.000000 23 O 2.849239 2.863672 0.000000 24 H 7.407419 6.925652 8.135621 0.000000 25 H 9.418356 7.882912 9.633297 2.377408 0.000000 26 H 7.294374 4.994106 7.173611 3.656922 3.959807 27 H 5.102779 5.622091 6.199029 2.348890 4.588573 28 H 5.105687 4.773538 5.879024 2.993694 4.789321 29 H 8.458676 5.556214 7.851889 3.866694 3.039295 30 H 8.462313 7.240946 8.566610 2.578909 2.325605 31 H 9.671605 6.724414 9.233713 4.876351 3.813669 32 H 9.174450 6.941763 9.197075 5.320421 5.156642 33 H 9.339383 7.868752 9.817709 4.448923 4.416358 34 H 4.144584 3.944236 4.306546 4.097208 5.711000 35 H 10.403009 7.662191 9.832509 4.690232 2.788905 36 H 11.057749 8.658583 10.952827 4.763794 2.924747 37 H 8.228162 7.170668 8.861679 5.486170 6.196043 38 H 2.662497 4.281696 4.133344 5.161986 7.172177 39 H 2.063996 4.093232 2.574727 6.501183 8.312905 40 H 2.663593 6.010683 5.030143 5.614302 7.892448 41 H 4.135424 2.056695 2.617819 6.193933 7.357259 42 H 2.592388 2.546712 2.071055 7.117493 8.702747 43 H 0.971126 5.567202 3.675294 7.365920 9.491025 44 H 5.572977 0.972355 3.697483 6.715564 7.399213 45 H 3.708426 2.457243 0.972761 8.540543 9.866400 26 27 28 29 30 26 H 0.000000 27 H 4.038526 0.000000 28 H 2.726050 1.779232 0.000000 29 H 2.584019 4.890682 4.389505 0.000000 30 H 4.840663 4.032195 4.851586 3.454061 0.000000 31 H 2.454178 6.093006 5.081540 2.429804 5.323627 32 H 2.504371 6.038002 4.600542 4.390094 6.776600 33 H 3.044540 5.510926 4.407273 4.779421 6.266750 34 H 4.675622 2.476220 3.056007 4.858444 4.428049 35 H 4.643266 6.353421 6.284247 2.303764 3.309824 36 H 4.055442 6.678426 6.122624 3.504938 5.036601 37 H 3.455300 5.585927 4.074917 5.915604 7.582428 38 H 4.907163 2.996105 2.541857 6.451014 6.697807 39 H 6.726659 4.389571 4.762950 7.281184 6.994052 40 H 6.629055 3.308170 3.964216 7.797774 7.020363 41 H 5.426787 4.735511 4.573653 5.494513 6.170599 42 H 5.775651 5.190202 4.423938 7.056045 8.089483 43 H 7.706289 5.023992 5.313693 8.821633 8.454460 44 H 4.661938 5.717785 4.885445 4.867625 6.784515 45 H 7.182920 6.747175 6.231798 7.828694 8.902759 31 32 33 34 35 31 H 0.000000 32 H 2.546974 0.000000 33 H 3.285692 1.782952 0.000000 34 H 6.657772 7.093994 7.114743 0.000000 35 H 3.549514 5.900480 5.939124 6.468905 0.000000 36 H 2.292371 3.852967 3.546502 7.704693 3.223558 37 H 4.664359 2.321468 2.298854 7.039898 7.616762 38 H 7.348960 6.672806 6.698057 3.064487 8.448110 39 H 8.912348 8.963224 9.123347 2.633096 9.020416 40 H 8.982671 8.469327 8.134233 3.558205 9.467717 41 H 7.234589 7.760890 8.311524 2.464501 7.315078 42 H 8.009688 7.533990 8.141043 4.011373 9.228590 43 H 10.093718 9.604184 9.598329 4.290487 10.655669 44 H 6.125488 6.652676 7.639784 4.039923 6.904978 45 H 9.113266 9.113096 9.901084 4.839483 9.848202 36 37 38 39 40 36 H 0.000000 37 H 5.667900 0.000000 38 H 8.623422 5.693451 0.000000 39 H 10.192122 8.483611 3.061157 0.000000 40 H 9.879924 7.381712 2.253705 2.984886 0.000000 41 H 8.791655 7.934329 3.976095 2.668591 5.029906 42 H 9.764957 6.943129 2.669775 3.050638 4.308352 43 H 11.317090 8.573797 2.942204 2.266578 2.126487 44 H 8.067345 7.192727 4.861666 4.674301 6.574170 45 H 10.962848 8.918819 4.701236 3.465782 5.866740 41 42 43 44 45 41 H 0.000000 42 H 3.059350 0.000000 43 H 4.706282 3.507182 0.000000 44 H 2.254241 3.463806 6.329218 0.000000 45 H 2.806268 2.292149 4.585327 3.286283 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922197 -0.188290 -1.305985 2 8 0 2.318284 1.080724 -0.825369 3 8 0 0.671459 -0.596144 -0.793647 4 6 0 2.977770 -1.267528 -0.984648 5 6 0 2.594511 1.132626 0.579887 6 6 0 -0.390564 0.282277 -1.155832 7 6 0 3.379482 -1.245013 0.487253 8 8 0 2.529761 -2.590691 -1.280968 9 6 0 3.737147 0.172427 0.939861 10 6 0 2.905537 2.579585 0.931073 11 6 0 -1.711987 -0.294728 -0.663388 12 8 0 4.510945 -2.081573 0.724839 13 8 0 4.932213 0.617422 0.301878 14 8 0 1.720669 3.356380 0.748344 15 6 0 -2.902541 0.558819 -1.127668 16 8 0 -1.685051 -0.343415 0.762202 17 6 0 -4.223104 0.018606 -0.538426 18 8 0 -2.932032 0.559891 -2.557771 19 6 0 -2.853473 -0.909248 1.343497 20 6 0 -4.121520 -0.135939 0.975287 21 8 0 -5.321358 0.882664 -0.832560 22 8 0 -2.718131 -0.860061 2.741722 23 8 0 -5.272818 -0.824212 1.448312 24 1 0 1.856458 -0.066477 -2.397151 25 1 0 3.866945 -1.043567 -1.587643 26 1 0 1.699987 0.833489 1.143845 27 1 0 -0.444603 0.380963 -2.248152 28 1 0 -0.232168 1.278930 -0.726905 29 1 0 2.530815 -1.612546 1.082251 30 1 0 2.263181 -2.606577 -2.214841 31 1 0 3.889295 0.165595 2.029193 32 1 0 3.235721 2.626774 1.979024 33 1 0 3.716636 2.949629 0.292785 34 1 0 -1.814229 -1.312989 -1.070734 35 1 0 4.266337 -2.963104 0.395751 36 1 0 5.613224 -0.037583 0.531945 37 1 0 1.958772 4.273995 0.956637 38 1 0 -2.754767 1.588134 -0.770816 39 1 0 -4.423236 -0.969997 -0.977832 40 1 0 -3.591783 1.217832 -2.830299 41 1 0 -2.952494 -1.957320 1.018036 42 1 0 -4.068172 0.860412 1.436691 43 1 0 -5.422287 0.891714 -1.798384 44 1 0 -1.953534 -1.417572 2.965433 45 1 0 -5.152363 -0.909180 2.409839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4243498 0.1190690 0.1160702 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2248.5914412515 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86444040 A.U. after 12 cycles Convg = 0.3391D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005202354 RMS 0.001412952 Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00273 0.00414 0.00465 0.00483 Eigenvalues --- 0.00506 0.01059 0.01122 0.01193 0.01204 Eigenvalues --- 0.01247 0.01314 0.01327 0.01331 0.01339 Eigenvalues --- 0.01343 0.01373 0.01384 0.02737 0.02759 Eigenvalues --- 0.03057 0.03201 0.04275 0.04421 0.04443 Eigenvalues --- 0.04563 0.04663 0.04698 0.04775 0.04808 Eigenvalues --- 0.05073 0.05114 0.05129 0.05241 0.05339 Eigenvalues --- 0.05355 0.05712 0.05892 0.05901 0.06029 Eigenvalues --- 0.06216 0.06548 0.06624 0.06752 0.06913 Eigenvalues --- 0.06970 0.07072 0.07139 0.07650 0.07893 Eigenvalues --- 0.08955 0.09179 0.10381 0.11037 0.11133 Eigenvalues --- 0.11169 0.11423 0.12295 0.13644 0.13710 Eigenvalues --- 0.14175 0.14403 0.15680 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16301 Eigenvalues --- 0.16424 0.16542 0.17373 0.17755 0.18636 Eigenvalues --- 0.18774 0.19062 0.19568 0.20016 0.20298 Eigenvalues --- 0.21829 0.22046 0.25278 0.25726 0.25745 Eigenvalues --- 0.26666 0.26764 0.26893 0.27159 0.27412 Eigenvalues --- 0.27802 0.28092 0.29663 0.34040 0.34084 Eigenvalues --- 0.34195 0.34256 0.34294 0.34330 0.34334 Eigenvalues --- 0.34345 0.34365 0.34383 0.34398 0.34430 Eigenvalues --- 0.34515 0.34691 0.37156 0.37519 0.37830 Eigenvalues --- 0.38303 0.38828 0.40144 0.41127 0.41299 Eigenvalues --- 0.41349 0.41449 0.41481 0.41662 0.41777 Eigenvalues --- 0.42688 0.50984 0.51205 0.51268 0.51317 Eigenvalues --- 0.51368 0.51398 0.51442 0.515651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.840 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.64914 -2.64914 Cosine: 0.840 > 0.500 Length: 1.191 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.11243663 RMS(Int)= 0.00384788 Iteration 2 RMS(Cart)= 0.00607812 RMS(Int)= 0.00031606 Iteration 3 RMS(Cart)= 0.00001700 RMS(Int)= 0.00031583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031583 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67132 -0.00404 -0.00765 0.00013 -0.00771 2.66362 R2 2.66791 -0.00520 -0.00571 -0.00446 -0.01017 2.65774 R3 2.91670 -0.00077 -0.00382 -0.00557 -0.00977 2.90694 R4 2.07853 0.00140 0.00243 0.00074 0.00317 2.08170 R5 2.70814 0.00017 0.00104 0.00296 0.00431 2.71245 R6 2.69290 -0.00036 -0.00034 0.00135 0.00101 2.69391 R7 2.88353 -0.00231 -0.00696 0.00278 -0.00452 2.87901 R8 2.69859 -0.00082 -0.00063 -0.00197 -0.00260 2.69599 R9 2.07388 0.00071 0.00128 0.00010 0.00138 2.07526 R10 2.90132 -0.00340 -0.00061 -0.00304 -0.00326 2.89806 R11 2.87447 -0.00255 -0.00202 -0.00394 -0.00597 2.86851 R12 2.07673 0.00024 0.00066 -0.00063 0.00003 2.07676 R13 2.87933 -0.00296 -0.00254 -0.00651 -0.00906 2.87028 R14 2.07511 0.00065 0.00116 -0.00012 0.00104 2.07614 R15 2.07215 0.00027 0.00037 -0.00004 0.00033 2.07248 R16 2.89191 -0.00241 -0.00152 0.00125 -0.00006 2.89184 R17 2.69674 -0.00039 0.00021 -0.00199 -0.00178 2.69497 R18 2.07813 0.00047 0.00103 -0.00096 0.00007 2.07820 R19 1.83550 -0.00165 -0.00175 -0.00053 -0.00228 1.83323 R20 2.69458 -0.00117 -0.00073 -0.00260 -0.00332 2.69126 R21 2.07856 0.00128 0.00179 0.00113 0.00292 2.08148 R22 2.69954 -0.00117 -0.00166 -0.00190 -0.00356 2.69598 R23 2.07823 0.00122 0.00184 0.00054 0.00238 2.08061 R24 2.07201 0.00049 0.00045 0.00033 0.00078 2.07279 R25 2.90398 -0.00118 -0.00215 0.00193 -0.00020 2.90378 R26 2.69603 -0.00184 -0.00289 0.00134 -0.00158 2.69445 R27 2.08148 0.00107 0.00196 -0.00009 0.00187 2.08335 R28 1.83725 -0.00123 -0.00131 -0.00025 -0.00156 1.83569 R29 1.83774 -0.00084 -0.00110 0.00044 -0.00066 1.83708 R30 1.83420 -0.00179 -0.00173 -0.00084 -0.00257 1.83163 R31 2.91712 -0.00308 -0.00597 -0.00226 -0.00824 2.90887 R32 2.70308 -0.00051 -0.00035 -0.00166 -0.00201 2.70107 R33 2.07756 0.00073 0.00125 -0.00000 0.00125 2.07881 R34 2.68799 -0.00391 -0.00660 -0.00062 -0.00720 2.68078 R35 2.88177 -0.00259 -0.00478 0.00141 -0.00335 2.87842 R36 2.69859 -0.00135 -0.00088 -0.00370 -0.00458 2.69401 R37 2.07910 0.00102 0.00175 0.00004 0.00179 2.08089 R38 1.83452 -0.00143 -0.00149 -0.00038 -0.00187 1.83266 R39 2.89167 -0.00140 -0.00236 0.00261 0.00023 2.89190 R40 2.65624 -0.00409 -0.00376 -0.00521 -0.00897 2.64726 R41 2.08229 0.00211 0.00340 0.00126 0.00466 2.08695 R42 2.68777 -0.00176 -0.00142 -0.00328 -0.00471 2.68307 R43 2.07737 0.00089 0.00126 0.00062 0.00188 2.07925 R44 1.83516 -0.00148 -0.00153 -0.00038 -0.00190 1.83326 R45 1.83748 -0.00153 -0.00142 -0.00093 -0.00235 1.83514 R46 1.83825 -0.00130 -0.00133 -0.00050 -0.00183 1.83642 A1 1.96513 0.00189 0.00164 0.00724 0.00902 1.97415 A2 1.94475 -0.00009 -0.01511 -0.00659 -0.02351 1.92125 A3 1.82825 -0.00200 -0.00251 -0.00054 -0.00227 1.82598 A4 1.90533 -0.00327 -0.00563 -0.00492 -0.01031 1.89501 A5 1.91671 0.00078 0.00925 -0.00318 0.00579 1.92250 A6 1.90165 0.00292 0.01375 0.00841 0.02278 1.92443 A7 2.00414 -0.00135 -0.00412 -0.00280 -0.00860 1.99555 A8 1.97135 0.00136 0.00572 0.00257 0.00828 1.97964 A9 1.95040 0.00019 -0.01323 -0.00826 -0.02361 1.92680 A10 1.97157 0.00238 0.00970 0.00328 0.01336 1.98493 A11 1.87237 -0.00104 -0.00025 -0.00191 -0.00207 1.87030 A12 1.87174 -0.00355 -0.00922 -0.00105 -0.00925 1.86249 A13 1.88988 0.00039 -0.00251 0.00406 0.00188 1.89176 A14 1.90632 0.00169 0.01613 0.00426 0.01993 1.92625 A15 1.92913 0.00162 0.00814 0.00582 0.01330 1.94243 A16 1.87576 -0.00136 -0.00292 -0.00397 -0.00673 1.86903 A17 1.91395 -0.00043 -0.00500 -0.00085 -0.00564 1.90831 A18 1.96993 -0.00024 0.00108 -0.00090 0.00067 1.97060 A19 1.89150 -0.00081 -0.00537 0.00015 -0.00526 1.88624 A20 1.88272 0.00121 0.00381 -0.00042 0.00324 1.88596 A21 1.90791 -0.00417 -0.00701 -0.00915 -0.01619 1.89171 A22 1.92292 0.00118 -0.00033 0.00562 0.00535 1.92827 A23 1.93179 0.00120 0.00076 -0.00128 -0.00063 1.93116 A24 1.88899 0.00133 0.00419 0.00617 0.01038 1.89937 A25 1.92096 0.00085 0.00245 -0.00568 -0.00331 1.91765 A26 1.89076 -0.00033 0.00012 0.00462 0.00473 1.89549 A27 1.93959 -0.00042 -0.00715 0.00026 -0.00829 1.93130 A28 1.93979 0.00089 -0.00106 -0.00073 -0.00137 1.93841 A29 1.89000 -0.00089 -0.00224 0.00049 -0.00162 1.88838 A30 1.88433 -0.00223 -0.00652 -0.00588 -0.01194 1.87239 A31 1.90700 0.00090 0.00227 0.00222 0.00476 1.91175 A32 1.90274 0.00183 0.01540 0.00382 0.01902 1.92176 A33 1.87629 0.00286 0.00901 0.00377 0.01279 1.88908 A34 1.91345 -0.00048 0.00188 0.00403 0.00510 1.91855 A35 1.90040 0.00007 0.00025 0.00126 0.00158 1.90198 A36 1.91669 -0.00037 -0.00609 -0.00593 -0.01162 1.90507 A37 1.93115 -0.00037 -0.00187 0.00044 -0.00111 1.93005 A38 1.89598 0.00000 -0.00432 0.00032 -0.00385 1.89214 A39 1.90617 0.00115 0.01012 -0.00022 0.00976 1.91592 A40 1.89456 -0.00376 -0.00513 -0.00631 -0.01144 1.88312 A41 1.89886 -0.00060 -0.00400 0.00311 -0.00087 1.89799 A42 1.91548 -0.00103 -0.00361 -0.00670 -0.01030 1.90517 A43 1.92579 0.00239 0.00398 0.00900 0.01293 1.93872 A44 1.93434 0.00308 0.00996 0.00224 0.01210 1.94644 A45 1.89456 -0.00014 -0.00139 -0.00135 -0.00288 1.89168 A46 1.94326 0.00196 0.00453 0.00857 0.01312 1.95639 A47 1.89600 -0.00209 -0.00570 -0.00415 -0.00972 1.88628 A48 1.88711 0.00039 0.00622 -0.00138 0.00476 1.89187 A49 1.91291 -0.00068 -0.00661 -0.00580 -0.01252 1.90039 A50 1.90692 -0.00074 -0.00257 0.00363 0.00094 1.90786 A51 1.91744 0.00119 0.00441 -0.00090 0.00353 1.92097 A52 1.85011 0.00062 0.00348 -0.00205 0.00144 1.85154 A53 1.84508 -0.00040 0.00048 -0.00370 -0.00322 1.84186 A54 1.85788 0.00284 0.00928 0.00357 0.01284 1.87073 A55 1.93164 0.00059 -0.00201 -0.00201 -0.00430 1.92734 A56 1.89489 -0.00169 -0.00721 0.00702 -0.00014 1.89475 A57 1.89423 -0.00027 -0.00258 -0.00005 -0.00257 1.89166 A58 1.94363 0.00026 0.00076 -0.00471 -0.00387 1.93976 A59 1.89519 -0.00032 -0.00058 -0.00196 -0.00252 1.89267 A60 1.90349 0.00144 0.01185 0.00184 0.01365 1.91714 A61 1.98933 -0.00125 -0.00813 -0.00436 -0.01275 1.97659 A62 1.93625 -0.00064 -0.00860 -0.00010 -0.00890 1.92735 A63 1.94716 0.00065 0.00143 -0.00441 -0.00289 1.94428 A64 1.89401 -0.00016 0.00007 -0.00128 -0.00131 1.89269 A65 1.89336 -0.00066 -0.00193 0.00588 0.00396 1.89732 A66 1.89388 -0.00033 -0.00359 -0.00059 -0.00419 1.88969 A67 1.89814 0.00116 0.01304 0.00057 0.01359 1.91173 A68 1.87045 0.00110 0.00531 -0.00550 -0.00019 1.87026 A69 1.96204 0.00121 -0.00343 -0.00072 -0.00443 1.95760 A70 1.88968 0.00026 0.00400 0.00072 0.00473 1.89440 A71 1.90866 -0.00026 -0.00346 0.00126 -0.00224 1.90642 A72 1.87703 -0.00293 -0.00448 -0.00358 -0.00793 1.86910 A73 1.91254 -0.00078 -0.00539 -0.00074 -0.00610 1.90644 A74 1.91319 0.00257 0.01355 0.00314 0.01663 1.92983 A75 1.92332 -0.00070 -0.00679 -0.00618 -0.01321 1.91011 A76 1.90206 -0.00038 0.00038 0.00145 0.00178 1.90384 A77 1.90499 0.00047 -0.00090 0.00290 0.00190 1.90689 A78 1.92431 -0.00021 -0.00288 0.00056 -0.00221 1.92210 A79 1.89317 -0.00067 -0.00491 -0.00109 -0.00604 1.88714 A80 1.91589 0.00153 0.01533 0.00239 0.01768 1.93357 A81 1.86546 0.00130 0.00595 -0.00509 0.00086 1.86631 A82 1.85929 0.00286 0.01188 0.00130 0.01317 1.87246 A83 1.84499 0.00027 0.00134 -0.00038 0.00096 1.84595 D1 1.15826 -0.00261 -0.05180 -0.02699 -0.07872 1.07953 D2 -0.98931 0.00035 -0.03409 -0.02094 -0.05440 -1.04371 D3 -3.04282 -0.00190 -0.04133 -0.02729 -0.06827 -3.11109 D4 1.07032 -0.00022 -0.00547 -0.00508 -0.00961 1.06072 D5 -3.04341 -0.00143 -0.02814 -0.01213 -0.04113 -3.08454 D6 -0.95955 0.00061 -0.00925 -0.00677 -0.01611 -0.97566 D7 0.88083 0.00167 0.06656 0.03330 0.09971 0.98054 D8 2.99339 -0.00111 0.05183 0.02823 0.07992 3.07331 D9 -1.18811 0.00174 0.07745 0.03425 0.11187 -1.07625 D10 -1.30054 0.00167 0.07936 0.03217 0.11140 -1.18914 D11 0.81202 -0.00111 0.06463 0.02710 0.09160 0.90362 D12 2.91370 0.00174 0.09025 0.03312 0.12356 3.03726 D13 2.88948 0.00092 0.06331 0.03393 0.09687 2.98635 D14 -1.28115 -0.00186 0.04857 0.02886 0.07708 -1.20407 D15 0.82053 0.00099 0.07419 0.03488 0.10903 0.92957 D16 1.05330 -0.00014 -0.01207 -0.00783 -0.02049 1.03282 D17 -3.07321 -0.00031 -0.00756 -0.00791 -0.01577 -3.08898 D18 -1.03103 0.00013 -0.00736 -0.01109 -0.01865 -1.04968 D19 3.05872 0.00048 0.00991 0.01589 0.02578 3.08450 D20 0.98503 0.00069 0.00928 0.01055 0.01983 1.00486 D21 -1.10579 -0.00043 0.00885 0.00198 0.01085 -1.09494 D22 -0.86824 -0.00089 -0.04913 -0.01735 -0.06586 -0.93410 D23 -2.96722 0.00162 -0.03526 -0.00959 -0.04446 -3.01168 D24 1.22642 -0.00060 -0.05212 -0.01415 -0.06603 1.16039 D25 -3.03779 -0.00153 -0.04616 -0.01539 -0.06137 -3.09916 D26 1.14641 0.00098 -0.03229 -0.00763 -0.03996 1.10645 D27 -0.94313 -0.00124 -0.04915 -0.01219 -0.06153 -1.00466 D28 1.19026 -0.00181 -0.05889 -0.02198 -0.08081 1.10945 D29 -0.90873 0.00070 -0.04502 -0.01422 -0.05940 -0.96813 D30 -2.99827 -0.00152 -0.06188 -0.01878 -0.08097 -3.07924 D31 0.97363 0.00086 0.01208 0.02009 0.03316 1.00679 D32 3.13025 0.00011 -0.00492 0.01102 0.00532 3.13558 D33 -1.10854 -0.00050 -0.00438 0.01750 0.01290 -1.09564 D34 -0.98664 0.00009 0.02967 0.02338 0.05313 -0.93351 D35 1.12832 -0.00062 0.02869 0.02718 0.05592 1.18424 D36 -3.06851 0.00061 0.03755 0.02414 0.06181 -3.00670 D37 -3.08788 0.00085 0.02694 0.02496 0.05182 -3.03606 D38 -0.97293 0.00014 0.02596 0.02876 0.05461 -0.91832 D39 1.11343 0.00137 0.03482 0.02572 0.06050 1.17393 D40 1.11120 0.00003 0.02511 0.02593 0.05089 1.16209 D41 -3.05703 -0.00068 0.02413 0.02974 0.05368 -3.00335 D42 -0.97068 0.00055 0.03299 0.02670 0.05957 -0.91110 D43 1.15999 -0.00005 0.08079 -0.04508 0.03594 1.19594 D44 -3.02707 0.00028 0.08021 -0.03610 0.04432 -2.98275 D45 -0.95647 -0.00085 0.07398 -0.03980 0.03440 -0.92207 D46 -2.99167 0.00089 0.08968 -0.04109 0.04842 -2.94325 D47 -0.89554 0.00122 0.08910 -0.03211 0.05679 -0.83875 D48 1.17506 0.00010 0.08288 -0.03581 0.04687 1.22193 D49 -0.90250 0.00055 0.08620 -0.04173 0.04445 -0.85805 D50 1.19363 0.00087 0.08562 -0.03276 0.05282 1.24645 D51 -3.01895 -0.00025 0.07940 -0.03645 0.04290 -2.97606 D52 -3.06148 -0.00037 0.07922 -0.07465 0.00454 -3.05694 D53 1.11360 0.00062 0.08834 -0.07009 0.01834 1.13194 D54 -0.96654 0.00015 0.08273 -0.06589 0.01691 -0.94963 D55 -0.96682 -0.00058 0.07724 -0.06951 0.00764 -0.95919 D56 -3.07493 0.00041 0.08636 -0.06495 0.02144 -3.05349 D57 1.12812 -0.00006 0.08075 -0.06075 0.02000 1.14812 D58 1.09649 0.00029 0.08124 -0.06352 0.01763 1.11412 D59 -1.01162 0.00128 0.09036 -0.05895 0.03144 -0.98018 D60 -3.09176 0.00081 0.08475 -0.05475 0.03000 -3.06175 D61 0.91749 -0.00016 0.00159 -0.00985 -0.00884 0.90865 D62 -1.17881 0.00029 0.00125 -0.01428 -0.01339 -1.19220 D63 3.01205 -0.00090 -0.00734 -0.01448 -0.02229 2.98977 D64 3.04901 -0.00079 -0.00862 -0.01448 -0.02329 3.02573 D65 0.95271 -0.00034 -0.00896 -0.01891 -0.02783 0.92488 D66 -1.13961 -0.00153 -0.01756 -0.01910 -0.03673 -1.17634 D67 -1.16705 0.00062 0.00735 -0.01204 -0.00475 -1.17179 D68 3.01983 0.00107 0.00701 -0.01647 -0.00929 3.01054 D69 0.92751 -0.00012 -0.00158 -0.01666 -0.01819 0.90933 D70 -0.97170 0.00027 0.01872 0.03910 0.05738 -0.91432 D71 -3.10309 0.00172 0.03265 0.04312 0.07618 -3.02691 D72 1.11024 0.00089 0.02505 0.04169 0.06678 1.17703 D73 -3.10539 0.00180 0.04323 0.04655 0.09018 -3.01521 D74 -1.00129 0.00102 0.04456 0.05260 0.09681 -0.90448 D75 1.08491 0.00152 0.04447 0.05312 0.09755 1.18246 D76 -3.11544 0.00039 0.00606 0.02224 0.02832 -3.08712 D77 1.08846 0.00201 0.01172 0.01699 0.02883 1.11729 D78 -1.01061 -0.00140 0.00447 0.01131 0.01565 -0.99497 D79 -3.07171 0.00071 -0.00635 -0.00580 -0.01210 -3.08381 D80 1.07323 0.00112 -0.00120 -0.00329 -0.00447 1.06876 D81 -0.99364 0.00051 -0.00986 -0.00942 -0.01927 -1.01291 D82 -0.97355 -0.00110 -0.01494 -0.00932 -0.02420 -0.99775 D83 -3.11180 -0.00069 -0.00979 -0.00682 -0.01657 -3.12837 D84 1.10452 -0.00130 -0.01845 -0.01294 -0.03137 1.07315 D85 1.12829 -0.00051 -0.01520 -0.01175 -0.02695 1.10135 D86 -1.00995 -0.00010 -0.01005 -0.00924 -0.01931 -1.02927 D87 -3.07682 -0.00071 -0.01872 -0.01537 -0.03412 -3.11094 D88 -3.10651 0.00099 0.00961 0.01484 0.02447 -3.08204 D89 1.04994 0.00032 0.01177 0.01050 0.02206 1.07200 D90 -1.04549 0.00092 0.01631 0.01021 0.02651 -1.01898 D91 0.91338 0.00068 0.01786 0.00875 0.02658 0.93995 D92 3.02657 -0.00016 0.01039 0.01315 0.02354 3.05011 D93 -1.16570 0.00157 0.02740 0.01033 0.03774 -1.12795 D94 3.02294 -0.00088 0.00784 0.01310 0.02091 3.04385 D95 -1.14706 -0.00172 0.00038 0.01750 0.01788 -1.12918 D96 0.94386 0.00001 0.01738 0.01468 0.03208 0.97594 D97 -1.16412 0.00086 0.02258 0.01121 0.03379 -1.13033 D98 0.94907 0.00002 0.01511 0.01561 0.03076 0.97983 D99 3.03999 0.00175 0.03212 0.01279 0.04495 3.08495 D100 -2.97907 0.00179 0.04214 0.04161 0.08366 -2.89542 D101 1.17316 0.00202 0.04905 0.04243 0.09158 1.26474 D102 -0.91807 0.00131 0.04167 0.04660 0.08827 -0.82980 D103 -1.03898 -0.00113 -0.01753 -0.01209 -0.02955 -1.06853 D104 -3.10999 0.00160 -0.01253 -0.00769 -0.02014 -3.13013 D105 1.08945 -0.00150 -0.02921 -0.01263 -0.04179 1.04766 D106 -0.87241 0.00029 -0.01842 -0.00512 -0.02341 -0.89582 D107 -2.98611 0.00124 -0.01084 -0.00288 -0.01366 -2.99977 D108 1.20486 -0.00066 -0.02912 -0.00838 -0.03746 1.16740 D109 -3.01700 0.00034 -0.01332 -0.00348 -0.01673 -3.03373 D110 1.15248 0.00129 -0.00573 -0.00125 -0.00697 1.14550 D111 -0.93974 -0.00062 -0.02401 -0.00675 -0.03078 -0.97051 D112 1.20675 -0.00049 -0.02580 -0.00711 -0.03282 1.17393 D113 -0.90696 0.00045 -0.01821 -0.00488 -0.02307 -0.93002 D114 -2.99917 -0.00145 -0.03650 -0.01038 -0.04687 -3.04604 D115 1.10371 0.00284 0.06467 0.06713 0.13187 1.23557 D116 -3.04149 0.00201 0.05347 0.06815 0.12152 -2.91997 D117 -0.98478 0.00189 0.05536 0.07106 0.12644 -0.85833 D118 0.92390 0.00103 0.02152 0.00699 0.02850 0.95240 D119 3.02426 -0.00004 0.01572 0.00518 0.02093 3.04519 D120 -1.16056 0.00128 0.02971 0.00777 0.03747 -1.12309 D121 3.00232 0.00016 0.02150 0.00512 0.02662 3.02894 D122 -1.18051 -0.00090 0.01571 0.00332 0.01905 -1.16146 D123 0.91786 0.00042 0.02970 0.00591 0.03560 0.95345 D124 -1.20233 0.00110 0.03213 0.00639 0.03854 -1.16378 D125 0.89803 0.00003 0.02634 0.00458 0.03097 0.92900 D126 2.99640 0.00135 0.04033 0.00717 0.04751 3.04391 D127 -1.09990 -0.00037 0.00048 -0.00128 -0.00099 -1.10088 D128 3.05912 -0.00026 0.00490 0.00127 0.00624 3.06536 D129 0.98100 0.00096 0.00637 0.00249 0.00897 0.98996 D130 3.12569 -0.00090 -0.00671 -0.01135 -0.01818 3.10751 D131 1.01259 0.00034 0.00326 -0.00499 -0.00166 1.01093 D132 -1.07204 0.00035 0.00150 -0.00550 -0.00395 -1.07599 Item Value Threshold Converged? Maximum Force 0.005202 0.002500 NO RMS Force 0.001413 0.001667 YES Maximum Displacement 0.595231 0.010000 NO RMS Displacement 0.112874 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409525 0.000000 3 O 1.406418 2.349672 0.000000 4 C 1.538286 2.417001 2.392229 0.000000 5 C 2.390508 1.435369 2.881953 2.879848 0.000000 6 C 2.367345 2.849282 1.425556 3.703107 3.485922 7 C 2.514163 2.864641 2.955531 1.523509 2.508636 8 O 2.483523 3.694464 2.807846 1.426658 4.178439 9 C 2.903698 2.451710 3.514403 2.511511 1.533588 10 C 3.679528 2.375892 4.224833 4.263127 1.517948 11 C 3.677928 4.250501 2.388563 4.766272 4.596464 12 O 3.777756 4.137288 4.284889 2.432405 3.737213 13 O 3.548427 2.929866 4.529439 3.000244 2.408413 14 O 4.097233 2.831398 4.373862 5.072755 2.381250 15 C 4.894248 5.274241 3.765654 6.146376 5.694517 16 O 4.125442 4.491833 2.814571 4.998850 4.377405 17 C 6.182795 6.632911 4.914352 7.283470 6.881738 18 O 5.095267 5.591323 4.176414 6.401250 6.321538 19 C 5.456442 5.897470 4.092322 6.195622 5.701462 20 C 6.431014 6.771381 5.102350 7.383292 6.698884 21 O 7.336616 7.663097 6.154500 8.542348 7.949602 22 O 6.140077 6.412050 4.870472 6.712825 5.900811 23 O 7.692013 8.114568 6.321139 8.530559 7.991509 24 H 1.101587 1.996027 2.063723 2.180254 3.290533 25 H 2.137560 2.653240 3.316390 1.098180 3.245311 26 H 2.657767 2.076714 2.566180 3.280101 1.098973 27 H 2.629245 3.205819 2.082136 4.024479 4.174954 28 H 2.669958 2.566229 2.082679 4.085857 3.033213 29 H 2.782642 3.284026 2.660825 2.139373 2.802048 30 H 2.638895 3.940192 3.038221 1.960268 4.702795 31 H 3.859672 3.386302 4.208283 3.450364 2.161830 32 H 4.508511 3.324863 4.935629 4.863883 2.142580 33 H 3.913366 2.554747 4.756780 4.391931 2.144791 34 H 3.893863 4.769358 2.577450 4.759359 5.202786 35 H 3.971294 4.618656 4.371584 2.510544 4.421900 36 H 4.107981 3.740781 5.048663 3.210055 3.231346 37 H 4.987353 3.662113 5.331639 5.925986 3.219516 38 H 5.055944 5.135439 4.072317 6.406426 5.456058 39 H 6.358198 7.018999 5.053619 7.330553 7.347182 40 H 5.885220 6.240020 5.037480 7.254658 6.964125 41 H 5.607630 6.284217 4.207346 6.185263 6.193236 42 H 6.627861 6.738533 5.398499 7.666587 6.560209 43 H 7.499893 7.904158 6.378369 8.732995 8.349807 44 H 5.838614 6.164287 4.627539 6.206366 5.556412 45 H 7.970898 8.327992 6.610410 8.714856 8.037800 6 7 8 9 10 6 C 0.000000 7 C 4.277912 0.000000 8 O 4.141733 2.367810 0.000000 9 C 4.532989 1.530298 3.734394 0.000000 10 C 4.490694 3.876440 5.627290 2.543280 0.000000 11 C 1.518885 5.128940 4.901393 5.529119 5.603110 12 O 5.656024 1.426116 2.827340 2.381629 4.914556 13 O 5.512976 2.429494 4.278251 1.424154 2.859610 14 O 4.171712 4.887501 6.350281 3.757434 1.426650 15 C 2.534525 6.577666 6.327010 6.820490 6.442145 16 O 2.384105 4.925185 5.231116 5.203065 5.333982 17 C 3.887386 7.566192 7.298498 7.898837 7.654320 18 O 2.923976 7.127046 6.488680 7.453783 7.076263 19 C 3.684900 6.027797 6.226822 6.403785 6.626945 20 C 4.308518 7.354432 7.460433 7.610547 7.436506 21 O 4.978579 8.865370 8.619529 9.084890 8.549108 22 O 4.666153 6.224967 6.836706 6.461895 6.709467 23 O 5.631708 8.442338 8.461432 8.794126 8.761300 24 H 2.607420 3.468321 2.832875 3.865944 4.368867 25 H 4.488257 2.140730 2.081306 2.759500 4.388699 26 H 3.028481 2.776261 4.352279 2.146013 2.132154 27 H 1.098648 4.909992 4.363418 5.218312 5.094294 28 H 1.096708 4.464687 4.818199 4.340743 3.734845 29 H 3.953530 1.099738 2.571532 2.162576 4.232034 30 H 4.185367 3.220039 0.970102 4.452854 6.093355 31 H 5.169435 2.149369 4.506928 1.101470 2.844683 32 H 5.288471 4.145460 6.187688 2.684837 1.101011 33 H 5.077059 4.195932 5.813396 2.862400 1.096871 34 H 2.139937 5.235491 4.568527 5.917417 6.373496 35 H 5.792231 1.935229 2.378803 3.215272 5.711065 36 H 6.171935 2.492036 4.278268 1.927352 3.783415 37 H 5.073596 5.715120 7.243364 4.468188 1.947278 38 H 2.746094 6.738490 6.811264 6.731681 5.961967 39 H 4.201293 7.694839 7.131285 8.228654 8.276671 40 H 3.707630 7.971215 7.411972 8.189007 7.565848 41 H 3.994965 6.102577 5.962627 6.727079 7.284490 42 H 4.509520 7.552478 7.935091 7.586957 7.087075 43 H 5.168455 9.209751 8.744207 9.494827 8.983238 44 H 4.714014 5.582297 6.288126 5.906127 6.471735 45 H 6.048703 8.455565 8.683800 8.756999 8.771973 11 12 13 14 15 11 C 0.000000 12 O 6.438435 0.000000 13 O 6.686915 2.733375 0.000000 14 O 5.182037 6.088303 4.228521 0.000000 15 C 1.536615 7.923383 7.919124 5.709980 0.000000 16 O 1.425840 6.185778 6.513741 4.978597 2.410902 17 C 2.526226 8.839464 9.106699 6.926789 1.539310 18 O 2.408834 8.451461 8.400033 6.349876 1.429343 19 C 2.375369 7.166416 7.767196 6.238411 2.857583 20 C 2.912792 8.569129 8.923961 6.779275 2.515232 21 O 3.792110 10.175630 10.248630 7.642881 2.450133 22 O 3.584663 7.250173 7.871758 6.402091 4.108876 23 O 4.166764 9.564216 10.147748 8.139386 3.753309 24 H 3.985084 4.587637 4.252875 4.634940 5.003519 25 H 5.695655 2.638394 2.683937 5.317521 6.993126 26 H 3.856633 4.086637 3.340196 2.521062 4.966723 27 H 2.142663 6.235075 6.010924 4.724352 2.723481 28 H 2.154604 5.888963 5.280992 3.188364 2.809794 29 H 4.507678 2.078853 3.368313 5.044795 6.001145 30 H 4.996418 3.705735 4.866529 6.706208 6.306815 31 H 5.964784 2.674141 2.074334 4.041062 7.247555 32 H 6.238176 5.002137 3.022181 2.092244 7.112589 33 H 6.343047 5.083176 2.622663 2.094434 7.167677 34 H 1.102461 6.424109 7.061691 6.109659 2.167281 35 H 6.477542 0.971406 3.592493 6.802218 7.991571 36 H 7.272659 2.250112 0.972140 5.166574 8.588470 37 H 6.061964 6.837341 4.743927 0.969258 6.461832 38 H 2.153496 8.133913 7.791172 5.045524 1.100056 39 H 2.784139 8.887951 9.438139 7.678342 2.157435 40 H 3.234038 9.322069 9.102547 6.693333 1.949719 41 H 2.634103 7.133342 8.080888 7.028256 3.268680 42 H 3.338035 8.813466 8.872888 6.293886 2.802873 43 H 4.084009 10.518846 10.597947 8.080384 2.681799 44 H 3.805081 6.497244 7.329837 6.373333 4.635877 45 H 4.641938 9.517290 10.144138 8.208884 4.427673 16 17 18 19 20 16 O 0.000000 17 C 2.866824 0.000000 18 O 3.650944 2.449385 0.000000 19 C 1.418608 2.492732 4.153598 0.000000 20 C 2.447908 1.523195 3.780508 1.530329 0.000000 21 O 4.149058 1.425607 2.942245 3.738902 2.396979 22 O 2.288833 3.698092 5.473865 1.400871 2.358909 23 O 3.676015 2.397927 4.835093 2.419342 1.419818 24 H 4.743272 6.377616 4.890249 6.050554 6.866943 25 H 5.999927 8.217560 7.129432 7.243227 8.383015 26 H 3.408897 6.021873 5.785938 4.681953 5.701588 27 H 3.330126 4.169996 2.533245 4.501688 4.917877 28 H 2.606164 4.196919 3.360122 3.965295 4.465194 29 H 4.122732 6.827769 6.693259 5.096531 6.494298 30 H 5.572368 7.333177 6.252477 6.576065 7.687769 31 H 5.379693 8.186837 8.044369 6.444322 7.695252 32 H 5.737406 8.196684 7.888342 6.916075 7.786016 33 H 6.240029 8.472252 7.636413 7.580104 8.377085 34 H 2.080140 2.784168 2.648934 2.635291 3.287481 35 H 6.321825 8.846726 8.442669 7.218819 8.642084 36 H 7.060567 9.716397 9.074234 8.244419 9.490876 37 H 5.846396 7.657274 7.071831 7.055600 7.498494 38 H 2.657903 2.156606 2.078618 3.241119 2.776277 39 H 3.278267 1.101158 2.661372 2.768235 2.141113 40 H 4.338695 2.697004 0.969800 4.740930 4.085315 41 H 2.064962 2.780231 4.332674 1.104365 2.162142 42 H 2.725330 2.153192 4.133667 2.144805 1.100292 43 H 4.714644 1.943977 2.668260 4.424746 3.221900 44 H 2.474083 4.405467 5.941792 1.927146 3.206284 45 H 3.866777 3.224611 5.625539 2.529453 1.926141 21 22 23 24 25 21 O 0.000000 22 O 4.745940 0.000000 23 O 2.846910 2.838517 0.000000 24 H 7.438090 6.898037 8.133876 0.000000 25 H 9.424796 7.757641 9.567883 2.430283 0.000000 26 H 7.115130 4.815607 6.965499 3.635513 3.925459 27 H 5.108855 5.613260 6.201203 2.384871 4.651056 28 H 5.126661 4.749470 5.865714 3.007740 4.762492 29 H 8.168595 5.231523 7.503546 3.808497 3.041338 30 H 8.597166 7.343409 8.698374 2.591332 2.345903 31 H 9.372909 6.262109 8.801706 4.881137 3.781279 32 H 9.104640 6.774035 9.039510 5.311250 5.019797 33 H 9.345419 7.743563 9.727360 4.419219 4.241426 34 H 4.121401 3.919170 4.291117 4.112686 5.724129 35 H 10.217466 7.391641 9.567430 4.670705 2.788715 36 H 10.917795 8.297588 10.653696 4.807382 2.830237 37 H 8.260737 7.154890 8.843273 5.454429 6.068832 38 H 2.665168 4.249840 4.102603 5.215739 7.190204 39 H 2.072366 4.052241 2.580169 6.496625 8.287853 40 H 2.688869 6.002813 5.062347 5.638350 7.937861 41 H 4.101013 2.066215 2.622467 6.146441 7.263054 42 H 2.609392 2.546276 2.082136 7.102295 8.618427 43 H 0.970118 5.551925 3.625851 7.462350 9.571268 44 H 5.569832 0.971114 3.679999 6.683038 7.258501 45 H 3.712222 2.428920 0.971790 8.523713 9.767919 26 27 28 29 30 26 H 0.000000 27 H 3.929015 0.000000 28 H 2.565263 1.782853 0.000000 29 H 2.619346 4.736549 4.222879 0.000000 30 H 4.922813 4.158526 4.948374 3.464431 0.000000 31 H 2.416803 5.984556 4.909267 2.424839 5.320090 32 H 2.525730 6.008199 4.543144 4.429807 6.772916 33 H 3.036917 5.502859 4.380548 4.783221 6.193709 34 H 4.529112 2.493502 3.053705 4.571829 4.584432 35 H 4.682811 6.297930 6.193976 2.344530 3.241929 36 H 4.046366 6.675851 6.052869 3.470110 4.928990 37 H 3.435936 5.557588 4.055040 5.929932 7.586203 38 H 4.731853 3.023228 2.570311 6.225289 6.848635 39 H 6.519135 4.383433 4.750551 6.926962 7.106364 40 H 6.435143 3.289133 3.941390 7.557955 7.159116 41 H 5.238792 4.700947 4.528790 5.131548 6.270122 42 H 5.553617 5.168800 4.393993 6.746811 8.203185 43 H 7.593790 5.094855 5.413224 8.569875 8.614160 44 H 4.501378 5.714949 4.859560 4.543516 6.883495 45 H 6.969879 6.741732 6.208280 7.472272 9.019548 31 32 33 34 35 31 H 0.000000 32 H 2.549346 0.000000 33 H 3.342745 1.782462 0.000000 34 H 6.389823 7.008093 7.057106 0.000000 35 H 3.565026 5.879600 5.886216 6.297218 0.000000 36 H 2.334119 3.807085 3.567018 7.539606 3.110944 37 H 4.672213 2.351019 2.311854 7.021097 7.600388 38 H 7.110672 6.609518 6.708176 3.065561 8.328388 39 H 8.556090 8.840848 9.060832 2.588066 8.774551 40 H 8.764518 8.381431 8.111507 3.574860 9.353336 41 H 6.818122 7.606239 8.184500 2.410014 7.037695 42 H 7.611610 7.381596 8.055820 3.985889 9.002626 43 H 9.876605 9.624514 9.704623 4.277960 10.509534 44 H 5.641325 6.470757 7.489919 4.027533 6.622757 45 H 8.643345 8.932447 9.785862 4.818222 9.559185 36 37 38 39 40 36 H 0.000000 37 H 5.680355 0.000000 38 H 8.539612 5.702948 0.000000 39 H 9.973495 8.466966 3.058623 0.000000 40 H 9.824498 7.322700 2.235676 3.057170 0.000000 41 H 8.466410 7.895908 3.930690 2.599754 5.016720 42 H 9.505551 6.917057 2.612804 3.051787 4.288297 43 H 11.268976 8.702837 3.041286 2.233888 2.261292 44 H 7.667731 7.164219 4.837384 4.638294 6.573138 45 H 10.615743 8.891758 4.664990 3.462871 5.889601 41 42 43 44 45 41 H 0.000000 42 H 3.058192 0.000000 43 H 4.638421 3.536757 0.000000 44 H 2.278697 3.460906 6.318684 0.000000 45 H 2.819577 2.306928 4.546903 3.261987 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934986 -0.060946 1.381285 2 8 0 -2.344093 1.157202 0.802056 3 8 0 -0.684912 -0.502899 0.912239 4 6 0 -2.978567 -1.155799 1.100999 5 6 0 -2.519245 1.105837 -0.621660 6 6 0 0.377527 0.406957 1.187188 7 6 0 -3.213140 -1.294520 -0.397937 8 8 0 -2.599543 -2.445800 1.578063 9 6 0 -3.568609 0.059408 -1.016266 10 6 0 -2.882246 2.507563 -1.077247 11 6 0 1.677514 -0.215612 0.708176 12 8 0 -4.297379 -2.180944 -0.667165 13 8 0 -4.848139 0.494499 -0.567139 14 8 0 -1.735371 3.337185 -0.899103 15 6 0 2.898247 0.644231 1.071039 16 8 0 1.609640 -0.345425 -0.710119 17 6 0 4.183747 0.021425 0.497388 18 8 0 2.969813 0.755105 2.494277 19 6 0 2.743666 -0.989431 -1.268412 20 6 0 4.036915 -0.216563 -0.999918 21 8 0 5.312903 0.863254 0.718033 22 8 0 2.581724 -1.050735 -2.658541 23 8 0 5.154910 -0.958716 -1.463791 24 1 0 -1.882562 0.148552 2.461496 25 1 0 -3.918238 -0.835577 1.570548 26 1 0 -1.567084 0.829443 -1.095725 27 1 0 0.451802 0.596285 2.266848 28 1 0 0.210773 1.362327 0.675103 29 1 0 -2.289429 -1.676908 -0.856154 30 1 0 -2.438946 -2.381345 2.532606 31 1 0 -3.575688 -0.049790 -2.112286 32 1 0 -3.182492 2.468942 -2.135825 33 1 0 -3.734866 2.867859 -0.488731 34 1 0 1.779925 -1.209351 1.174455 35 1 0 -4.103907 -2.998646 -0.179764 36 1 0 -5.450232 -0.249831 -0.735995 37 1 0 -1.992875 4.238530 -1.145541 38 1 0 2.765440 1.641011 0.625038 39 1 0 4.348240 -0.951070 0.987025 40 1 0 3.593796 1.469985 2.694537 41 1 0 2.831621 -2.004706 -0.842849 42 1 0 3.970032 0.752591 -1.516553 43 1 0 5.505796 0.833908 1.668328 44 1 0 1.800258 -1.599889 -2.834047 45 1 0 4.997264 -1.109410 -2.410794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4184366 0.1224117 0.1196725 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2261.2613906971 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.86871743 A.U. after 14 cycles Convg = 0.3399D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001823985 RMS 0.000575081 Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00260 0.00478 0.00484 0.00487 Eigenvalues --- 0.00519 0.00903 0.01132 0.01211 0.01222 Eigenvalues --- 0.01271 0.01314 0.01328 0.01334 0.01341 Eigenvalues --- 0.01351 0.01373 0.01385 0.02771 0.02781 Eigenvalues --- 0.03092 0.03214 0.04316 0.04388 0.04575 Eigenvalues --- 0.04676 0.04699 0.04743 0.04816 0.04845 Eigenvalues --- 0.05155 0.05186 0.05227 0.05330 0.05343 Eigenvalues --- 0.05436 0.05786 0.05882 0.05969 0.06054 Eigenvalues --- 0.06288 0.06494 0.06564 0.06791 0.06812 Eigenvalues --- 0.06973 0.06987 0.07170 0.07761 0.07904 Eigenvalues --- 0.08877 0.09103 0.10058 0.10889 0.11086 Eigenvalues --- 0.11188 0.11241 0.12238 0.13593 0.13644 Eigenvalues --- 0.14091 0.14305 0.15756 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16029 0.16296 Eigenvalues --- 0.16335 0.16533 0.17237 0.17478 0.18578 Eigenvalues --- 0.18733 0.19376 0.19645 0.19959 0.20305 Eigenvalues --- 0.21992 0.22216 0.25367 0.25691 0.25758 Eigenvalues --- 0.26761 0.26843 0.26865 0.27135 0.27402 Eigenvalues --- 0.27799 0.28115 0.30151 0.34040 0.34144 Eigenvalues --- 0.34198 0.34258 0.34296 0.34329 0.34337 Eigenvalues --- 0.34357 0.34372 0.34387 0.34407 0.34435 Eigenvalues --- 0.34521 0.34691 0.37418 0.37504 0.37803 Eigenvalues --- 0.38768 0.39007 0.40235 0.41152 0.41298 Eigenvalues --- 0.41362 0.41451 0.41479 0.41669 0.41794 Eigenvalues --- 0.43044 0.51098 0.51222 0.51271 0.51319 Eigenvalues --- 0.51387 0.51399 0.51446 0.516431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.362 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.91554 -0.91554 Cosine: 0.606 > 0.500 Length: 1.648 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.18287619 RMS(Int)= 0.00925585 Iteration 2 RMS(Cart)= 0.01429965 RMS(Int)= 0.00035906 Iteration 3 RMS(Cart)= 0.00014781 RMS(Int)= 0.00033678 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00033678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66362 -0.00028 -0.00666 0.00680 -0.00010 2.66352 R2 2.65774 -0.00182 -0.00879 0.00008 -0.00872 2.64903 R3 2.90694 0.00035 -0.00844 0.00435 -0.00452 2.90242 R4 2.08170 0.00058 0.00274 0.00020 0.00294 2.08464 R5 2.71245 0.00093 0.00373 0.00400 0.00807 2.72052 R6 2.69391 0.00012 0.00087 0.00113 0.00200 2.69592 R7 2.87901 -0.00015 -0.00391 0.00546 0.00118 2.88019 R8 2.69599 -0.00073 -0.00225 -0.00202 -0.00427 2.69173 R9 2.07526 0.00018 0.00120 -0.00053 0.00066 2.07592 R10 2.89806 -0.00130 -0.00281 -0.00172 -0.00409 2.89397 R11 2.86851 0.00002 -0.00516 0.00538 0.00022 2.86873 R12 2.07676 -0.00002 0.00003 -0.00072 -0.00069 2.07607 R13 2.87028 -0.00034 -0.00783 0.00384 -0.00399 2.86629 R14 2.07614 0.00003 0.00090 -0.00120 -0.00031 2.07584 R15 2.07248 0.00017 0.00029 0.00040 0.00069 2.07316 R16 2.89184 -0.00003 -0.00005 0.00443 0.00461 2.89646 R17 2.69497 0.00006 -0.00154 0.00065 -0.00089 2.69408 R18 2.07820 -0.00021 0.00006 -0.00217 -0.00211 2.07610 R19 1.83323 -0.00055 -0.00197 0.00024 -0.00172 1.83150 R20 2.69126 -0.00116 -0.00287 -0.00348 -0.00636 2.68490 R21 2.08148 0.00065 0.00252 0.00098 0.00350 2.08498 R22 2.69598 -0.00105 -0.00308 -0.00259 -0.00567 2.69031 R23 2.08061 0.00040 0.00206 -0.00027 0.00179 2.08240 R24 2.07279 0.00023 0.00067 0.00036 0.00103 2.07381 R25 2.90378 -0.00080 -0.00018 -0.00320 -0.00336 2.90042 R26 2.69445 0.00056 -0.00136 0.00599 0.00455 2.69900 R27 2.08335 0.00037 0.00162 -0.00026 0.00135 2.08470 R28 1.83569 -0.00008 -0.00135 0.00135 0.00000 1.83569 R29 1.83708 0.00023 -0.00057 0.00198 0.00141 1.83848 R30 1.83163 -0.00054 -0.00222 0.00041 -0.00181 1.82983 R31 2.90887 -0.00129 -0.00713 0.00071 -0.00641 2.90247 R32 2.70107 -0.00040 -0.00174 -0.00102 -0.00276 2.69831 R33 2.07881 0.00012 0.00108 -0.00084 0.00023 2.07904 R34 2.68078 -0.00098 -0.00623 0.00159 -0.00465 2.67613 R35 2.87842 -0.00039 -0.00290 0.00398 0.00114 2.87956 R36 2.69401 -0.00078 -0.00396 -0.00154 -0.00550 2.68850 R37 2.08089 0.00031 0.00155 -0.00046 0.00108 2.08197 R38 1.83266 -0.00039 -0.00161 0.00050 -0.00112 1.83154 R39 2.89190 0.00035 0.00020 0.00637 0.00656 2.89846 R40 2.64726 -0.00167 -0.00776 -0.00117 -0.00893 2.63834 R41 2.08695 0.00084 0.00403 0.00021 0.00424 2.09119 R42 2.68307 -0.00124 -0.00407 -0.00287 -0.00693 2.67613 R43 2.07925 0.00038 0.00162 0.00028 0.00190 2.08115 R44 1.83326 -0.00052 -0.00165 0.00010 -0.00154 1.83171 R45 1.83514 -0.00043 -0.00203 0.00042 -0.00161 1.83353 R46 1.83642 -0.00036 -0.00159 0.00045 -0.00114 1.83528 A1 1.97415 0.00029 0.00780 -0.00372 0.00422 1.97837 A2 1.92125 -0.00014 -0.02033 0.00323 -0.01895 1.90229 A3 1.82598 -0.00061 -0.00196 -0.00178 -0.00283 1.82315 A4 1.89501 -0.00067 -0.00892 0.00474 -0.00393 1.89109 A5 1.92250 0.00006 0.00500 -0.00491 -0.00025 1.92225 A6 1.92443 0.00115 0.01970 0.00227 0.02263 1.94706 A7 1.99555 -0.00040 -0.00743 0.00178 -0.00742 1.98812 A8 1.97964 0.00066 0.00716 0.00014 0.00730 1.98693 A9 1.92680 0.00002 -0.02041 0.00290 -0.01969 1.90711 A10 1.98493 0.00136 0.01156 0.00726 0.01919 2.00412 A11 1.87030 -0.00047 -0.00179 -0.00218 -0.00402 1.86628 A12 1.86249 -0.00162 -0.00800 -0.00353 -0.01033 1.85215 A13 1.89176 0.00011 0.00162 -0.00414 -0.00229 1.88947 A14 1.92625 0.00059 0.01723 -0.00075 0.01595 1.94219 A15 1.94243 0.00044 0.01150 -0.00292 0.00792 1.95035 A16 1.86903 -0.00056 -0.00582 -0.00198 -0.00763 1.86140 A17 1.90831 -0.00004 -0.00487 0.00228 -0.00236 1.90595 A18 1.97060 -0.00001 0.00058 -0.00107 0.00003 1.97063 A19 1.88624 -0.00037 -0.00455 0.00002 -0.00459 1.88165 A20 1.88596 0.00055 0.00280 0.00400 0.00666 1.89261 A21 1.89171 -0.00130 -0.01400 0.00135 -0.01267 1.87904 A22 1.92827 -0.00004 0.00462 -0.00906 -0.00436 1.92392 A23 1.93116 0.00042 -0.00054 0.00297 0.00233 1.93349 A24 1.89937 0.00073 0.00898 0.00201 0.01098 1.91035 A25 1.91765 0.00053 -0.00286 0.00569 0.00274 1.92039 A26 1.89549 -0.00031 0.00409 -0.00287 0.00116 1.89665 A27 1.93130 -0.00014 -0.00717 -0.00069 -0.00932 1.92198 A28 1.93841 0.00031 -0.00119 -0.00168 -0.00252 1.93590 A29 1.88838 -0.00034 -0.00140 0.00224 0.00100 1.88939 A30 1.87239 -0.00086 -0.01032 -0.00154 -0.01142 1.86098 A31 1.91175 0.00038 0.00411 0.00158 0.00597 1.91773 A32 1.92176 0.00068 0.01645 0.00010 0.01636 1.93811 A33 1.88908 0.00106 0.01106 -0.00002 0.01103 1.90011 A34 1.91855 0.00010 0.00441 -0.00067 0.00291 1.92146 A35 1.90198 0.00033 0.00136 0.00474 0.00618 1.90815 A36 1.90507 -0.00042 -0.01005 -0.00386 -0.01351 1.89155 A37 1.93005 -0.00070 -0.00096 -0.00613 -0.00674 1.92331 A38 1.89214 0.00006 -0.00333 0.00099 -0.00221 1.88993 A39 1.91592 0.00063 0.00844 0.00492 0.01323 1.92916 A40 1.88312 -0.00105 -0.00989 0.00241 -0.00746 1.87566 A41 1.89799 -0.00019 -0.00075 -0.00083 -0.00156 1.89643 A42 1.90517 -0.00041 -0.00891 0.00075 -0.00814 1.89703 A43 1.93872 0.00057 0.01118 -0.00417 0.00697 1.94568 A44 1.94644 0.00118 0.01047 0.00461 0.01496 1.96140 A45 1.89168 -0.00013 -0.00249 -0.00278 -0.00544 1.88624 A46 1.95639 0.00046 0.01135 -0.00158 0.00977 1.96616 A47 1.88628 -0.00054 -0.00840 0.00111 -0.00709 1.87919 A48 1.89187 0.00039 0.00412 0.00543 0.00944 1.90131 A49 1.90039 -0.00020 -0.01082 -0.00391 -0.01489 1.88550 A50 1.90786 -0.00037 0.00081 -0.00168 -0.00107 1.90679 A51 1.92097 0.00027 0.00305 0.00073 0.00379 1.92477 A52 1.85154 0.00024 0.00124 -0.00051 0.00073 1.85228 A53 1.84186 -0.00048 -0.00279 -0.00440 -0.00718 1.83468 A54 1.87073 0.00115 0.01110 0.00090 0.01201 1.88273 A55 1.92734 0.00041 -0.00372 0.00451 0.00049 1.92782 A56 1.89475 -0.00029 -0.00012 0.00653 0.00646 1.90121 A57 1.89166 -0.00034 -0.00222 -0.00669 -0.00886 1.88280 A58 1.93976 -0.00041 -0.00335 -0.00718 -0.01040 1.92936 A59 1.89267 0.00004 -0.00218 0.00290 0.00075 1.89342 A60 1.91714 0.00060 0.01180 -0.00014 0.01163 1.92877 A61 1.97659 -0.00056 -0.01102 -0.00130 -0.01280 1.96379 A62 1.92735 -0.00000 -0.00770 0.00578 -0.00209 1.92526 A63 1.94428 -0.00061 -0.00250 -0.01269 -0.01503 1.92925 A64 1.89269 0.00005 -0.00114 0.00119 -0.00000 1.89269 A65 1.89732 0.00038 0.00343 0.00913 0.01253 1.90985 A66 1.88969 -0.00036 -0.00362 -0.00423 -0.00788 1.88180 A67 1.91173 0.00056 0.01175 0.00093 0.01265 1.92439 A68 1.87026 -0.00010 -0.00016 -0.00655 -0.00671 1.86355 A69 1.95760 0.00015 -0.00383 -0.00163 -0.00584 1.95177 A70 1.89440 0.00009 0.00409 0.00043 0.00456 1.89896 A71 1.90642 -0.00003 -0.00194 -0.00173 -0.00371 1.90272 A72 1.86910 -0.00079 -0.00686 0.00297 -0.00372 1.86537 A73 1.90644 -0.00024 -0.00528 -0.00002 -0.00527 1.90117 A74 1.92983 0.00085 0.01438 0.00007 0.01440 1.94422 A75 1.91011 -0.00027 -0.01143 -0.00160 -0.01327 1.89684 A76 1.90384 -0.00018 0.00154 0.00134 0.00281 1.90665 A77 1.90689 0.00022 0.00164 -0.00022 0.00122 1.90811 A78 1.92210 0.00014 -0.00191 0.00118 -0.00061 1.92149 A79 1.88714 -0.00053 -0.00522 -0.00276 -0.00806 1.87908 A80 1.93357 0.00062 0.01529 0.00198 0.01722 1.95079 A81 1.86631 0.00023 0.00074 -0.00364 -0.00290 1.86342 A82 1.87246 0.00136 0.01139 0.00233 0.01372 1.88618 A83 1.84595 0.00024 0.00083 0.00143 0.00226 1.84822 D1 1.07953 -0.00056 -0.06807 0.01561 -0.05241 1.02712 D2 -1.04371 0.00021 -0.04704 0.00972 -0.03664 -1.08036 D3 -3.11109 -0.00073 -0.05903 0.00645 -0.05223 3.11987 D4 1.06072 0.00018 -0.00831 0.04941 0.04211 1.10283 D5 -3.08454 -0.00029 -0.03557 0.05446 0.01798 -3.06656 D6 -0.97566 0.00073 -0.01393 0.05722 0.04319 -0.93247 D7 0.98054 0.00046 0.08622 -0.01489 0.07116 1.05170 D8 3.07331 -0.00068 0.06910 -0.01240 0.05651 3.12981 D9 -1.07625 0.00060 0.09673 -0.01024 0.08663 -0.98962 D10 -1.18914 0.00065 0.09632 -0.01554 0.08067 -1.10847 D11 0.90362 -0.00050 0.07921 -0.01305 0.06602 0.96964 D12 3.03726 0.00078 0.10684 -0.01089 0.09614 3.13340 D13 2.98635 0.00030 0.08376 -0.01387 0.06949 3.05584 D14 -1.20407 -0.00084 0.06665 -0.01138 0.05484 -1.14923 D15 0.92957 0.00043 0.09428 -0.00922 0.08496 1.01453 D16 1.03282 -0.00012 -0.01771 0.00358 -0.01476 1.01805 D17 -3.08898 -0.00023 -0.01364 -0.00093 -0.01491 -3.10389 D18 -1.04968 0.00009 -0.01612 0.00390 -0.01246 -1.06213 D19 3.08450 0.00051 0.02229 0.06131 0.08360 -3.11509 D20 1.00486 0.00045 0.01715 0.06337 0.08049 1.08535 D21 -1.09494 0.00060 0.00938 0.07096 0.08037 -1.01457 D22 -0.93410 -0.00020 -0.05695 0.00652 -0.04973 -0.98383 D23 -3.01168 0.00077 -0.03844 0.00998 -0.02801 -3.03969 D24 1.16039 -0.00004 -0.05709 0.00945 -0.04736 1.11304 D25 -3.09916 -0.00083 -0.05306 -0.00189 -0.05476 3.12927 D26 1.10645 0.00014 -0.03455 0.00157 -0.03304 1.07341 D27 -1.00466 -0.00066 -0.05320 0.00103 -0.05238 -1.05705 D28 1.10945 -0.00069 -0.06987 0.00310 -0.06669 1.04276 D29 -0.96813 0.00028 -0.05136 0.00656 -0.04498 -1.01310 D30 -3.07924 -0.00053 -0.07001 0.00602 -0.06432 3.13963 D31 1.00679 0.00069 0.02867 0.04038 0.07013 1.07692 D32 3.13558 0.00043 0.00460 0.04610 0.04990 -3.09771 D33 -1.09564 -0.00006 0.01116 0.03873 0.04961 -1.04603 D34 -0.93351 0.00006 0.04594 -0.01230 0.03368 -0.89983 D35 1.18424 -0.00053 0.04835 -0.01728 0.03111 1.21535 D36 -3.00670 0.00018 0.05345 -0.01077 0.04276 -2.96394 D37 -3.03606 0.00047 0.04481 -0.00690 0.03782 -2.99824 D38 -0.91832 -0.00012 0.04722 -0.01187 0.03526 -0.88306 D39 1.17393 0.00060 0.05232 -0.00537 0.04690 1.22084 D40 1.16209 0.00004 0.04400 -0.01124 0.03258 1.19467 D41 -3.00335 -0.00055 0.04642 -0.01622 0.03002 -2.97333 D42 -0.91110 0.00017 0.05151 -0.00971 0.04167 -0.86944 D43 1.19594 0.00032 0.03108 0.05887 0.09019 1.28613 D44 -2.98275 0.00027 0.03832 0.05479 0.09332 -2.88943 D45 -0.92207 -0.00023 0.02974 0.05139 0.08134 -0.84073 D46 -2.94325 0.00047 0.04187 0.05312 0.09483 -2.84842 D47 -0.83875 0.00043 0.04911 0.04904 0.09796 -0.74079 D48 1.22193 -0.00008 0.04053 0.04564 0.08598 1.30791 D49 -0.85805 0.00037 0.03843 0.05517 0.09359 -0.76446 D50 1.24645 0.00033 0.04567 0.05109 0.09671 1.34316 D51 -2.97606 -0.00018 0.03709 0.04769 0.08473 -2.89132 D52 -3.05694 0.00027 0.00392 0.12044 0.12431 -2.93263 D53 1.13194 0.00059 0.01586 0.12553 0.14149 1.27343 D54 -0.94963 0.00035 0.01462 0.12098 0.13570 -0.81393 D55 -0.95919 -0.00012 0.00660 0.11147 0.11792 -0.84126 D56 -3.05349 0.00020 0.01854 0.11655 0.13511 -2.91838 D57 1.14812 -0.00004 0.01730 0.11201 0.12931 1.27744 D58 1.11412 0.00025 0.01525 0.11253 0.12766 1.24179 D59 -0.98018 0.00057 0.02718 0.11761 0.14484 -0.83534 D60 -3.06175 0.00033 0.02594 0.11307 0.13905 -2.92270 D61 0.90865 0.00002 -0.00765 0.00727 -0.00100 0.90765 D62 -1.19220 -0.00001 -0.01158 0.00573 -0.00624 -1.19844 D63 2.98977 -0.00040 -0.01927 0.00278 -0.01701 2.97276 D64 3.02573 -0.00024 -0.02013 0.00384 -0.01645 3.00927 D65 0.92488 -0.00026 -0.02407 0.00230 -0.02170 0.90318 D66 -1.17634 -0.00065 -0.03176 -0.00065 -0.03246 -1.20880 D67 -1.17179 0.00029 -0.00410 0.00393 -0.00022 -1.17201 D68 3.01054 0.00026 -0.00803 0.00239 -0.00546 3.00508 D69 0.90933 -0.00013 -0.01573 -0.00055 -0.01622 0.89310 D70 -0.91432 0.00059 0.04961 0.06754 0.11670 -0.79762 D71 -3.02691 0.00113 0.06587 0.07036 0.13664 -2.89028 D72 1.17703 0.00080 0.05775 0.06932 0.12712 1.30415 D73 -3.01521 0.00115 0.07797 0.08226 0.16067 -2.85454 D74 -0.90448 0.00105 0.08371 0.08064 0.16400 -0.74049 D75 1.18246 0.00109 0.08435 0.08115 0.16541 1.34787 D76 -3.08712 0.00028 0.02449 0.02311 0.04763 -3.03949 D77 1.11729 0.00083 0.02493 0.02507 0.05013 1.16742 D78 -0.99497 -0.00020 0.01353 0.02834 0.04171 -0.95326 D79 -3.08381 0.00021 -0.01046 0.00509 -0.00532 -3.08913 D80 1.06876 0.00066 -0.00387 0.00691 0.00307 1.07183 D81 -1.01291 0.00030 -0.01667 0.00718 -0.00946 -1.02237 D82 -0.99775 -0.00031 -0.02093 0.00291 -0.01793 -1.01568 D83 -3.12837 0.00014 -0.01433 0.00473 -0.00954 -3.13791 D84 1.07315 -0.00022 -0.02713 0.00500 -0.02207 1.05107 D85 1.10135 -0.00032 -0.02330 0.00042 -0.02286 1.07848 D86 -1.02927 0.00012 -0.01670 0.00224 -0.01448 -1.04375 D87 -3.11094 -0.00024 -0.02950 0.00251 -0.02701 -3.13795 D88 -3.08204 0.00034 0.02116 0.00504 0.02623 -3.05580 D89 1.07200 0.00023 0.01908 0.00863 0.02741 1.09941 D90 -1.01898 0.00065 0.02292 0.01266 0.03557 -0.98341 D91 0.93995 0.00015 0.02298 -0.00964 0.01332 0.95327 D92 3.05011 0.00021 0.02036 -0.00265 0.01772 3.06783 D93 -1.12795 0.00056 0.03264 -0.00858 0.02409 -1.10386 D94 3.04385 -0.00022 0.01808 -0.00314 0.01492 3.05877 D95 -1.12918 -0.00015 0.01546 0.00385 0.01932 -1.10986 D96 0.97594 0.00019 0.02774 -0.00209 0.02569 1.00163 D97 -1.13033 0.00029 0.02921 -0.00588 0.02334 -1.10699 D98 0.97983 0.00036 0.02659 0.00110 0.02775 1.00758 D99 3.08495 0.00071 0.03887 -0.00483 0.03412 3.11906 D100 -2.89542 0.00111 0.07233 0.06159 0.13376 -2.76166 D101 1.26474 0.00106 0.07919 0.05621 0.13549 1.40024 D102 -0.82980 0.00088 0.07632 0.05728 0.13367 -0.69613 D103 -1.06853 -0.00042 -0.02555 -0.01041 -0.03588 -1.10441 D104 -3.13013 0.00041 -0.01741 -0.01337 -0.03071 3.12235 D105 1.04766 -0.00065 -0.03613 -0.01269 -0.04879 0.99887 D106 -0.89582 0.00026 -0.02024 0.01246 -0.00765 -0.90346 D107 -2.99977 0.00036 -0.01181 0.01117 -0.00057 -3.00034 D108 1.16740 -0.00041 -0.03239 0.00805 -0.02431 1.14308 D109 -3.03373 0.00077 -0.01446 0.01856 0.00419 -3.02954 D110 1.14550 0.00088 -0.00603 0.01727 0.01126 1.15677 D111 -0.97051 0.00010 -0.02661 0.01415 -0.01248 -0.98299 D112 1.17393 0.00010 -0.02838 0.01470 -0.01356 1.16036 D113 -0.93002 0.00020 -0.01995 0.01341 -0.00649 -0.93652 D114 -3.04604 -0.00058 -0.04053 0.01029 -0.03023 -3.07628 D115 1.23557 0.00158 0.11402 0.09740 0.21147 1.44705 D116 -2.91997 0.00144 0.10508 0.10261 0.20751 -2.71246 D117 -0.85833 0.00155 0.10933 0.10337 0.21283 -0.64550 D118 0.95240 0.00033 0.02464 -0.00282 0.02181 0.97421 D119 3.04519 0.00002 0.01810 -0.00144 0.01667 3.06185 D120 -1.12309 0.00053 0.03240 -0.00003 0.03232 -1.09077 D121 3.02894 0.00001 0.02302 -0.00135 0.02168 3.05062 D122 -1.16146 -0.00029 0.01647 0.00003 0.01654 -1.14492 D123 0.95345 0.00022 0.03078 0.00144 0.03219 0.98564 D124 -1.16378 0.00043 0.03333 0.00045 0.03380 -1.12998 D125 0.92900 0.00013 0.02678 0.00182 0.02866 0.95767 D126 3.04391 0.00064 0.04108 0.00323 0.04431 3.08822 D127 -1.10088 -0.00020 -0.00085 0.00181 0.00073 -1.10015 D128 3.06536 0.00003 0.00540 0.00180 0.00731 3.07267 D129 0.98996 0.00032 0.00775 0.00001 0.00787 0.99783 D130 3.10751 -0.00043 -0.01572 -0.01530 -0.03116 3.07635 D131 1.01093 -0.00007 -0.00144 -0.01489 -0.01625 0.99468 D132 -1.07599 0.00011 -0.00341 -0.01348 -0.01683 -1.09282 Item Value Threshold Converged? Maximum Force 0.001824 0.002500 YES RMS Force 0.000575 0.001667 YES Maximum Displacement 0.790712 0.010000 NO RMS Displacement 0.186535 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409474 0.000000 3 O 1.401804 2.349049 0.000000 4 C 1.535897 2.398899 2.383224 0.000000 5 C 2.388319 1.439639 2.851601 2.873154 0.000000 6 C 2.370038 2.879433 1.426617 3.699086 3.482197 7 C 2.495392 2.860365 2.878208 1.524131 2.511417 8 O 2.495016 3.689867 2.850988 1.424400 4.189763 9 C 2.899446 2.459984 3.450264 2.505903 1.531423 10 C 3.674693 2.372654 4.211595 4.238071 1.518066 11 C 3.668387 4.232911 2.376723 4.745025 4.501292 12 O 3.764108 4.129634 4.212950 2.430444 3.730192 13 O 3.571474 2.960477 4.496048 2.987946 2.409206 14 O 4.130331 2.873012 4.392938 5.079276 2.372499 15 C 4.895992 5.329354 3.751886 6.123400 5.705650 16 O 4.135498 4.407371 2.880107 5.054210 4.208436 17 C 6.172207 6.646298 4.893752 7.247084 6.823606 18 O 5.097160 5.705227 4.127684 6.338998 6.384661 19 C 5.442764 5.792555 4.116547 6.211128 5.484893 20 C 6.434171 6.737340 5.127024 7.399536 6.588634 21 O 7.321181 7.707203 6.126050 8.499309 7.953398 22 O 6.142297 6.280451 4.932495 6.778973 5.658646 23 O 7.680693 8.054521 6.327449 8.523619 7.829537 24 H 1.103142 1.994988 2.060753 2.195688 3.290880 25 H 2.132697 2.588383 3.308773 1.098530 3.180650 26 H 2.657482 2.078441 2.535877 3.299602 1.098609 27 H 2.665506 3.306376 2.079859 4.033651 4.233782 28 H 2.642652 2.568427 2.085517 4.072444 3.049251 29 H 2.737651 3.269493 2.544142 2.139842 2.810397 30 H 2.692501 3.958329 3.160648 1.964977 4.732429 31 H 3.838143 3.385482 4.107919 3.446281 2.151283 32 H 4.498780 3.315710 4.930762 4.818215 2.142232 33 H 3.868321 2.505853 4.708364 4.335373 2.139310 34 H 3.867129 4.727617 2.512728 4.683067 5.031003 35 H 3.923688 4.572233 4.313885 2.461302 4.407172 36 H 4.025965 3.698245 4.920026 3.077523 3.214428 37 H 4.997118 3.674754 5.338998 5.915348 3.215342 38 H 5.076383 5.220284 4.093731 6.427013 5.546197 39 H 6.317341 6.997041 4.986896 7.236609 7.214547 40 H 5.825129 6.297483 4.947908 7.146305 7.001617 41 H 5.552873 6.139042 4.171063 6.135138 5.902373 42 H 6.632098 6.710884 5.437293 7.707408 6.501288 43 H 7.564349 8.072303 6.395378 8.725881 8.454082 44 H 5.839019 5.990134 4.698854 6.283639 5.237549 45 H 7.954493 8.235485 6.625166 8.720521 7.840573 6 7 8 9 10 6 C 0.000000 7 C 4.217556 0.000000 8 O 4.173271 2.357430 0.000000 9 C 4.495435 1.532740 3.724188 0.000000 10 C 4.519402 3.876641 5.618688 2.541595 0.000000 11 C 1.516774 4.991379 4.957428 5.386160 5.538374 12 O 5.596344 1.425646 2.793791 2.373227 4.899475 13 O 5.519534 2.423151 4.238665 1.420789 2.845063 14 O 4.238418 4.879255 6.382010 3.736473 1.423651 15 C 2.539600 6.478292 6.326891 6.765096 6.520752 16 O 2.378152 4.869840 5.439133 5.042491 5.127373 17 C 3.886736 7.416178 7.314823 7.766648 7.650007 18 O 2.939790 6.992084 6.383141 7.420749 7.249749 19 C 3.671089 5.895476 6.408693 6.163107 6.374280 20 C 4.309734 7.256170 7.590671 7.460783 7.324996 21 O 4.967273 8.742721 8.597102 9.011371 8.634350 22 O 4.657876 6.165948 7.105699 6.228777 6.375187 23 O 5.627107 8.289084 8.583632 8.576316 8.591565 24 H 2.593491 3.469609 2.843697 3.885077 4.364261 25 H 4.488370 2.139835 2.090797 2.717628 4.287025 26 H 2.998517 2.791265 4.407231 2.140426 2.136928 27 H 1.098485 4.870340 4.361326 5.236359 5.201979 28 H 1.097071 4.442495 4.841371 4.336693 3.780653 29 H 3.844154 1.098624 2.585025 2.168262 4.249558 30 H 4.298684 3.215285 0.969190 4.450073 6.096607 31 H 5.085804 2.151219 4.500143 1.103321 2.854752 32 H 5.338047 4.126313 6.163108 2.644055 1.101958 33 H 5.066903 4.201145 5.758347 2.896376 1.097415 34 H 2.145612 4.972008 4.575521 5.661638 6.243018 35 H 5.738637 1.935323 2.304678 3.199503 5.679081 36 H 6.088745 2.411081 4.099287 1.919955 3.795434 37 H 5.126553 5.713867 7.255167 4.463054 1.952060 38 H 2.750096 6.734809 6.848625 6.775615 6.120800 39 H 4.189155 7.438581 7.090411 7.995237 8.202969 40 H 3.659778 7.820324 7.262644 8.141744 7.721438 41 H 3.954042 5.849109 6.089486 6.377255 6.973320 42 H 4.496916 7.531788 8.082612 7.515810 7.019561 43 H 5.251623 9.101122 8.705104 9.482905 9.209544 44 H 4.707573 5.509948 6.608363 5.602616 6.031679 45 H 6.036672 8.318083 8.846310 8.519107 8.537956 11 12 13 14 15 11 C 0.000000 12 O 6.297086 0.000000 13 O 6.594015 2.701722 0.000000 14 O 5.143602 6.065441 4.228851 0.000000 15 C 1.534839 7.808441 7.918781 5.839827 0.000000 16 O 1.428251 6.140839 6.369776 4.720324 2.398483 17 C 2.522411 8.666693 9.026484 6.958196 1.535920 18 O 2.411769 8.288328 8.448860 6.623576 1.427884 19 C 2.365270 7.034276 7.545932 5.945029 2.844039 20 C 2.914912 8.461379 8.798642 6.644152 2.511108 21 O 3.778441 10.027290 10.228864 7.777274 2.432348 22 O 3.577329 7.202664 7.625763 5.976570 4.098881 23 O 4.163662 9.392061 9.954455 7.950594 3.747615 24 H 3.997028 4.603745 4.319939 4.673666 4.995478 25 H 5.683133 2.653848 2.634058 5.264355 6.988282 26 H 3.721673 4.094003 3.334895 2.478838 4.940377 27 H 2.148755 6.194310 6.095468 4.889973 2.691274 28 H 2.155011 5.866400 5.300737 3.268162 2.879906 29 H 4.310825 2.089106 3.364502 5.033452 5.837465 30 H 5.171451 3.662921 4.827189 6.774012 6.404885 31 H 5.743622 2.679450 2.082209 3.988573 7.125973 32 H 6.189065 4.948515 2.912720 2.095228 7.222850 33 H 6.259844 5.087601 2.666119 2.102574 7.215482 34 H 1.103178 6.146789 6.878039 6.032161 2.165466 35 H 6.389707 0.971407 3.513325 6.777097 7.895477 36 H 7.098542 2.148130 0.972884 5.175337 8.494369 37 H 6.024525 6.823857 4.749205 0.968302 6.601458 38 H 2.145418 8.122166 7.874644 5.242957 1.100180 39 H 2.769091 8.595503 9.270174 7.661654 2.154890 40 H 3.214913 9.147135 9.129658 6.953363 1.943446 41 H 2.596277 6.869707 7.767356 6.711215 3.229189 42 H 3.326883 8.794048 8.808308 6.173783 2.788563 43 H 4.127370 10.363733 10.667599 8.397953 2.761022 44 H 3.804059 6.443166 7.008912 5.842937 4.631383 45 H 4.631783 9.367482 9.914191 7.930117 4.420101 16 17 18 19 20 16 O 0.000000 17 C 2.859035 0.000000 18 O 3.645799 2.436629 0.000000 19 C 1.416147 2.484289 4.139803 0.000000 20 C 2.444025 1.523798 3.771239 1.533798 0.000000 21 O 4.136633 1.422695 2.899996 3.738617 2.405845 22 O 2.286740 3.687982 5.461805 1.396147 2.354829 23 O 3.670039 2.397885 4.823706 2.418773 1.416148 24 H 4.754900 6.379116 4.896258 6.061233 6.873754 25 H 6.012613 8.197882 7.122933 7.227339 8.381194 26 H 3.208364 5.924875 5.795131 4.434779 5.566225 27 H 3.322426 4.149529 2.522775 4.492778 4.899405 28 H 2.538248 4.241998 3.469237 3.914696 4.471014 29 H 4.069368 6.615325 6.464123 4.954963 6.372428 30 H 5.871476 7.469121 6.246090 6.872838 7.926616 31 H 5.134575 7.965932 7.944691 6.091082 7.452143 32 H 5.562163 8.217186 8.075025 6.674603 7.706842 33 H 6.026714 8.450085 7.785548 7.330503 8.252416 34 H 2.085472 2.769425 2.659332 2.611158 3.277270 35 H 6.391958 8.727239 8.252192 7.230513 8.637391 36 H 6.893462 9.549748 8.990435 7.996528 9.322513 37 H 5.585562 7.704173 7.366600 6.760061 7.365815 38 H 2.624109 2.154290 2.085687 3.216285 2.760872 39 H 3.263242 1.101731 2.657957 2.743733 2.136178 40 H 4.309817 2.742943 0.969209 4.741769 4.108082 41 H 2.061887 2.749263 4.288688 1.106610 2.162943 42 H 2.699806 2.155369 4.114995 2.142535 1.101299 43 H 4.736984 1.938865 2.746381 4.401265 3.198784 44 H 2.482786 4.401552 5.938052 1.931578 3.208782 45 H 3.853572 3.224195 5.612782 2.522184 1.924067 21 22 23 24 25 21 O 0.000000 22 O 4.751169 0.000000 23 O 2.866062 2.823027 0.000000 24 H 7.409967 6.909344 8.146184 0.000000 25 H 9.399975 7.759926 9.548554 2.476117 0.000000 26 H 7.083324 4.562579 6.776748 3.621490 3.891408 27 H 5.052386 5.603119 6.189218 2.410646 4.696983 28 H 5.187164 4.684867 5.862743 2.928391 4.720606 29 H 7.984830 5.216046 7.323531 3.766272 3.041147 30 H 8.674082 7.700752 8.947567 2.644590 2.347952 31 H 9.227836 5.915040 8.468878 4.880640 3.752507 32 H 9.234065 6.450452 8.884296 5.301027 4.878919 33 H 9.403294 7.419694 9.554506 4.371719 4.107783 34 H 4.097952 3.891796 4.273755 4.171239 5.691976 35 H 10.097757 7.526582 9.521604 4.631759 2.736456 36 H 10.806839 8.070920 10.415202 4.760865 2.665845 37 H 8.422450 6.714409 8.656979 5.460584 5.989085 38 H 2.657448 4.231604 4.088035 5.181638 7.205792 39 H 2.079272 4.020417 2.577553 6.508819 8.233030 40 H 2.718264 5.998776 5.108812 5.553301 7.871904 41 H 4.079798 2.073901 2.631233 6.153999 7.205832 42 H 2.628737 2.550555 2.091720 7.074312 8.621084 43 H 0.969301 5.525433 3.544166 7.538758 9.614351 44 H 5.577109 0.970261 3.672282 6.707380 7.260167 45 H 3.739756 2.406737 0.971189 8.526978 9.743594 26 27 28 29 30 26 H 0.000000 27 H 3.942214 0.000000 28 H 2.575647 1.783760 0.000000 29 H 2.643363 4.623943 4.181472 0.000000 30 H 5.003500 4.237763 5.020870 3.486237 0.000000 31 H 2.384250 5.954430 4.880702 2.425106 5.320019 32 H 2.570013 6.123363 4.634696 4.459351 6.755743 33 H 3.030233 5.576448 4.366385 4.797827 6.131845 34 H 4.303023 2.560683 3.052193 4.208279 4.768558 35 H 4.714536 6.228510 6.170783 2.405421 3.137978 36 H 4.031080 6.646009 6.007113 3.411779 4.733313 37 H 3.412785 5.706595 4.113480 5.933822 7.622421 38 H 4.799752 2.956720 2.652499 6.179354 6.948215 39 H 6.337350 4.385077 4.777119 6.585600 7.220432 40 H 6.428539 3.183643 3.983128 7.328423 7.088187 41 H 4.908808 4.688205 4.455393 4.835650 6.548171 42 H 5.487133 5.113266 4.388970 6.726952 8.427530 43 H 7.641027 5.156545 5.601357 8.365446 8.688429 44 H 4.169429 5.721513 4.771903 4.537247 7.290017 45 H 6.755374 6.722938 6.183140 7.331309 9.300288 31 32 33 34 35 31 H 0.000000 32 H 2.539318 0.000000 33 H 3.415788 1.780164 0.000000 34 H 6.026368 6.858415 6.927859 0.000000 35 H 3.590525 5.827994 5.838130 6.084373 0.000000 36 H 2.402184 3.768652 3.629122 7.249073 2.933354 37 H 4.657729 2.381528 2.317312 6.949730 7.574713 38 H 7.115115 6.829987 6.816913 3.059904 8.323410 39 H 8.209600 8.763735 8.983364 2.558604 8.542458 40 H 8.667210 8.569646 8.231084 3.589625 9.145047 41 H 6.331168 7.277659 7.885966 2.350235 6.931808 42 H 7.478717 7.380504 7.959079 3.966988 9.073295 43 H 9.776706 9.871842 9.918207 4.276835 10.352920 44 H 5.197899 6.012410 7.075988 4.010184 6.790269 45 H 8.288332 8.712020 9.551726 4.789346 9.561351 36 37 38 39 40 36 H 0.000000 37 H 5.711364 0.000000 38 H 8.549051 5.906387 0.000000 39 H 9.697934 8.469037 3.057632 0.000000 40 H 9.726028 7.609961 2.199180 3.141629 0.000000 41 H 8.101357 7.580291 3.887863 2.545913 5.007028 42 H 9.420165 6.795176 2.583678 3.050917 4.280859 43 H 11.213687 9.063915 3.170353 2.177001 2.483645 44 H 7.381745 6.614647 4.821088 4.613429 6.570166 45 H 10.364154 8.607467 4.650473 3.450890 5.926985 41 42 43 44 45 41 H 0.000000 42 H 3.057767 0.000000 43 H 4.559175 3.562285 0.000000 44 H 2.301166 3.462701 6.297395 0.000000 45 H 2.826033 2.326008 4.480058 3.242732 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946654 -1.119357 -0.886806 2 8 0 2.350598 0.117880 -1.427815 3 8 0 0.705134 -1.063449 -0.238303 4 6 0 3.000694 -1.589910 0.126386 5 6 0 2.462301 1.172075 -0.453774 6 6 0 -0.381476 -0.730588 -1.100694 7 6 0 3.121136 -0.558881 1.242382 8 8 0 2.706572 -2.829579 0.763277 9 6 0 3.456601 0.816708 0.655432 10 6 0 2.849216 2.427693 -1.214198 11 6 0 -1.639078 -0.672028 -0.254756 12 8 0 4.184096 -0.893168 2.131671 13 8 0 4.773959 0.814948 0.123262 14 8 0 1.696029 2.871459 -1.921312 15 6 0 -2.918328 -0.612498 -1.100749 16 8 0 -1.575496 0.516442 0.534799 17 6 0 -4.153474 -0.479431 -0.197556 18 8 0 -3.003735 -1.795799 -1.895329 19 6 0 -2.651932 0.618186 1.449351 20 6 0 -4.003169 0.719588 0.730733 21 8 0 -5.330833 -0.326322 -0.981421 22 8 0 -2.500205 1.789097 2.194451 23 8 0 -5.058231 0.713683 1.675342 24 1 0 1.890564 -1.795258 -1.756826 25 1 0 3.960072 -1.633461 -0.406968 26 1 0 1.482039 1.337274 0.013920 27 1 0 -0.498643 -1.498135 -1.877748 28 1 0 -0.210098 0.237906 -1.586712 29 1 0 2.160998 -0.513926 1.774443 30 1 0 2.660525 -3.524870 0.089646 31 1 0 3.364706 1.567537 1.458631 32 1 0 3.195761 3.184468 -0.492043 33 1 0 3.684552 2.189357 -1.884817 34 1 0 -1.674518 -1.562054 0.396088 35 1 0 4.091425 -1.841949 2.318370 36 1 0 5.311320 0.335740 0.777560 37 1 0 1.959029 3.616680 -2.480853 38 1 0 -2.857703 0.279141 -1.742388 39 1 0 -4.226661 -1.383220 0.428239 40 1 0 -3.588105 -1.590548 -2.640815 41 1 0 -2.657820 -0.276664 2.100346 42 1 0 -3.995189 1.644545 0.133029 43 1 0 -5.608552 -1.216599 -1.245664 44 1 0 -1.679088 1.715940 2.706135 45 1 0 -4.882593 1.457225 2.274929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4157536 0.1248702 0.1213662 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2268.9776793469 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87062896 A.U. after 14 cycles Convg = 0.4213D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001414315 RMS 0.000423228 Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.67D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00293 0.00453 0.00497 0.00517 Eigenvalues --- 0.00568 0.00767 0.01153 0.01213 0.01236 Eigenvalues --- 0.01299 0.01316 0.01329 0.01341 0.01344 Eigenvalues --- 0.01362 0.01373 0.01392 0.02799 0.02830 Eigenvalues --- 0.03115 0.03226 0.04329 0.04344 0.04632 Eigenvalues --- 0.04706 0.04775 0.04815 0.04877 0.04901 Eigenvalues --- 0.05195 0.05219 0.05302 0.05313 0.05420 Eigenvalues --- 0.05487 0.05815 0.05839 0.06026 0.06092 Eigenvalues --- 0.06322 0.06423 0.06513 0.06741 0.06766 Eigenvalues --- 0.06897 0.06932 0.07338 0.07863 0.07991 Eigenvalues --- 0.08881 0.09031 0.09769 0.10797 0.11037 Eigenvalues --- 0.11108 0.11200 0.12205 0.13552 0.13593 Eigenvalues --- 0.13922 0.14223 0.15853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.16099 0.16227 Eigenvalues --- 0.16289 0.16508 0.17138 0.17288 0.18516 Eigenvalues --- 0.18650 0.19305 0.19656 0.19900 0.20289 Eigenvalues --- 0.21994 0.22433 0.25377 0.25673 0.25769 Eigenvalues --- 0.26747 0.26836 0.26878 0.27119 0.27418 Eigenvalues --- 0.27798 0.28122 0.30327 0.34040 0.34190 Eigenvalues --- 0.34203 0.34258 0.34294 0.34329 0.34337 Eigenvalues --- 0.34365 0.34377 0.34388 0.34417 0.34439 Eigenvalues --- 0.34523 0.34693 0.37450 0.37539 0.37769 Eigenvalues --- 0.38747 0.39222 0.40409 0.41160 0.41297 Eigenvalues --- 0.41381 0.41441 0.41481 0.41682 0.41801 Eigenvalues --- 0.43058 0.51114 0.51217 0.51281 0.51322 Eigenvalues --- 0.51394 0.51402 0.51446 0.516851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.94631 0.24425 -0.56503 0.36012 0.01435 Cosine: 0.579 > 0.500 Length: 1.914 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05861621 RMS(Int)= 0.00084032 Iteration 2 RMS(Cart)= 0.00157288 RMS(Int)= 0.00008080 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00008079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66352 0.00112 0.00170 -0.00018 0.00158 2.66510 R2 2.64903 0.00074 0.00113 -0.00114 -0.00001 2.64901 R3 2.90242 0.00089 -0.00022 0.00423 0.00412 2.90654 R4 2.08464 -0.00041 -0.00042 -0.00024 -0.00067 2.08397 R5 2.72052 0.00049 0.00034 -0.00043 -0.00016 2.72036 R6 2.69592 0.00073 0.00053 0.00043 0.00096 2.69687 R7 2.88019 0.00119 0.00190 0.00171 0.00369 2.88388 R8 2.69173 -0.00019 -0.00008 -0.00044 -0.00052 2.69120 R9 2.07592 -0.00013 -0.00025 0.00013 -0.00012 2.07580 R10 2.89397 0.00102 0.00033 0.00120 0.00142 2.89539 R11 2.86873 0.00090 0.00019 0.00216 0.00235 2.87108 R12 2.07607 -0.00022 -0.00022 -0.00022 -0.00044 2.07563 R13 2.86629 0.00016 -0.00016 0.00041 0.00025 2.86654 R14 2.07584 0.00014 -0.00025 0.00084 0.00059 2.07642 R15 2.07316 -0.00025 -0.00016 -0.00026 -0.00042 2.07274 R16 2.89646 0.00120 0.00083 0.00157 0.00234 2.89880 R17 2.69408 0.00053 -0.00036 0.00196 0.00160 2.69569 R18 2.07610 -0.00041 -0.00033 -0.00056 -0.00089 2.07520 R19 1.83150 0.00031 0.00043 -0.00040 0.00004 1.83154 R20 2.68490 -0.00037 0.00002 -0.00129 -0.00128 2.68363 R21 2.08498 -0.00008 -0.00035 0.00069 0.00034 2.08532 R22 2.69031 -0.00018 -0.00001 -0.00040 -0.00041 2.68990 R23 2.08240 -0.00011 -0.00040 0.00059 0.00020 2.08260 R24 2.07381 -0.00009 -0.00019 0.00030 0.00012 2.07393 R25 2.90042 0.00082 0.00134 0.00029 0.00160 2.90202 R26 2.69900 0.00132 0.00083 0.00161 0.00246 2.70147 R27 2.08470 -0.00052 -0.00047 -0.00043 -0.00091 2.08380 R28 1.83569 0.00066 0.00031 0.00061 0.00092 1.83662 R29 1.83848 0.00089 0.00031 0.00111 0.00142 1.83990 R30 1.82983 0.00038 0.00042 -0.00027 0.00015 1.82998 R31 2.90247 0.00029 0.00077 0.00112 0.00186 2.90433 R32 2.69831 0.00048 -0.00020 0.00146 0.00126 2.69957 R33 2.07904 -0.00015 -0.00028 0.00013 -0.00015 2.07889 R34 2.67613 0.00140 0.00146 -0.00068 0.00082 2.67695 R35 2.87956 0.00033 0.00147 -0.00210 -0.00064 2.87892 R36 2.68850 0.00141 -0.00035 0.00383 0.00348 2.69198 R37 2.08197 -0.00046 -0.00042 -0.00037 -0.00079 2.08118 R38 1.83154 -0.00010 0.00040 -0.00106 -0.00066 1.83088 R39 2.89846 0.00043 0.00100 -0.00184 -0.00080 2.89766 R40 2.63834 0.00044 0.00042 -0.00031 0.00011 2.63844 R41 2.09119 -0.00020 -0.00061 0.00079 0.00017 2.09136 R42 2.67613 -0.00006 0.00002 -0.00052 -0.00050 2.67564 R43 2.08115 -0.00009 -0.00026 0.00041 0.00014 2.08130 R44 1.83171 -0.00053 0.00044 -0.00201 -0.00156 1.83015 R45 1.83353 0.00025 0.00029 -0.00021 0.00008 1.83361 R46 1.83528 0.00025 0.00031 -0.00022 0.00009 1.83537 A1 1.97837 -0.00033 0.00080 -0.00179 -0.00098 1.97740 A2 1.90229 -0.00027 0.00125 0.00043 0.00213 1.90442 A3 1.82315 0.00039 0.00093 -0.00492 -0.00420 1.81895 A4 1.89109 0.00062 0.00055 0.00241 0.00299 1.89408 A5 1.92225 -0.00014 -0.00199 0.00308 0.00116 1.92341 A6 1.94706 -0.00031 -0.00179 0.00056 -0.00139 1.94567 A7 1.98812 0.00063 0.00053 0.00310 0.00403 1.99215 A8 1.98693 0.00032 -0.00007 0.00020 0.00013 1.98706 A9 1.90711 0.00030 0.00063 0.01071 0.01186 1.91897 A10 2.00412 -0.00027 -0.00193 0.00412 0.00216 2.00628 A11 1.86628 0.00005 0.00012 -0.00449 -0.00429 1.86198 A12 1.85215 0.00038 0.00236 -0.00536 -0.00333 1.84882 A13 1.88947 -0.00023 0.00126 -0.00455 -0.00338 1.88609 A14 1.94219 -0.00023 -0.00254 -0.00055 -0.00294 1.93926 A15 1.95035 -0.00028 -0.00091 0.00280 0.00205 1.95240 A16 1.86140 0.00036 0.00042 -0.00043 -0.00005 1.86134 A17 1.90595 -0.00014 0.00068 -0.00463 -0.00402 1.90193 A18 1.97063 -0.00017 -0.00001 -0.00140 -0.00151 1.96912 A19 1.88165 0.00052 0.00107 0.00271 0.00377 1.88543 A20 1.89261 -0.00031 -0.00124 0.00066 -0.00054 1.89207 A21 1.87904 0.00115 0.00051 0.00211 0.00261 1.88165 A22 1.92392 -0.00008 0.00107 0.00111 0.00217 1.92609 A23 1.93349 -0.00066 -0.00066 -0.00551 -0.00619 1.92730 A24 1.91035 -0.00025 0.00005 0.00103 0.00109 1.91144 A25 1.92039 -0.00069 -0.00180 -0.00163 -0.00343 1.91696 A26 1.89665 0.00052 0.00082 0.00289 0.00373 1.90039 A27 1.92198 -0.00005 0.00131 0.00358 0.00521 1.92720 A28 1.93590 -0.00052 0.00004 -0.00580 -0.00583 1.93007 A29 1.88939 0.00024 0.00047 0.00144 0.00188 1.89127 A30 1.86098 0.00093 0.00078 0.00333 0.00405 1.86502 A31 1.91773 -0.00020 -0.00024 -0.00133 -0.00164 1.91608 A32 1.93811 -0.00041 -0.00249 -0.00118 -0.00364 1.93447 A33 1.90011 -0.00042 -0.00135 0.00070 -0.00064 1.89946 A34 1.92146 0.00013 0.00040 0.00208 0.00262 1.92408 A35 1.90815 0.00041 -0.00003 0.00645 0.00643 1.91458 A36 1.89155 -0.00005 0.00037 -0.00422 -0.00392 1.88764 A37 1.92331 -0.00025 0.00066 -0.00190 -0.00133 1.92198 A38 1.88993 0.00021 0.00086 -0.00073 0.00013 1.89005 A39 1.92916 -0.00045 -0.00228 -0.00180 -0.00406 1.92510 A40 1.87566 0.00103 0.00056 0.00244 0.00299 1.87866 A41 1.89643 0.00036 0.00154 0.00045 0.00199 1.89842 A42 1.89703 -0.00021 -0.00021 -0.00192 -0.00214 1.89489 A43 1.94568 -0.00046 0.00026 -0.00005 0.00025 1.94594 A44 1.96140 -0.00068 -0.00230 0.00041 -0.00187 1.95953 A45 1.88624 -0.00000 0.00013 -0.00136 -0.00115 1.88509 A46 1.96616 0.00051 0.00054 0.00207 0.00265 1.96881 A47 1.87919 0.00031 0.00062 -0.00112 -0.00051 1.87869 A48 1.90131 -0.00058 -0.00178 -0.00237 -0.00418 1.89713 A49 1.88550 -0.00014 0.00058 0.00425 0.00480 1.89030 A50 1.90679 0.00024 0.00110 -0.00007 0.00106 1.90785 A51 1.92477 -0.00035 -0.00113 -0.00284 -0.00397 1.92079 A52 1.85228 -0.00044 -0.00092 -0.00088 -0.00181 1.85047 A53 1.83468 -0.00040 -0.00030 -0.00245 -0.00276 1.83193 A54 1.88273 -0.00031 -0.00145 0.00157 0.00012 1.88285 A55 1.92782 0.00017 -0.00021 0.00739 0.00714 1.93497 A56 1.90121 0.00070 0.00236 -0.00190 0.00052 1.90173 A57 1.88280 0.00009 0.00087 0.00056 0.00142 1.88422 A58 1.92936 -0.00068 -0.00072 -0.00628 -0.00696 1.92240 A59 1.89342 -0.00033 -0.00033 -0.00347 -0.00378 1.88964 A60 1.92877 0.00007 -0.00202 0.00396 0.00191 1.93068 A61 1.96379 0.00023 0.00112 0.00066 0.00179 1.96558 A62 1.92526 0.00040 0.00124 0.00621 0.00742 1.93268 A63 1.92925 -0.00073 -0.00055 -0.00571 -0.00623 1.92301 A64 1.89269 -0.00008 -0.00027 -0.00196 -0.00215 1.89054 A65 1.90985 0.00040 0.00107 -0.00128 -0.00015 1.90970 A66 1.88180 -0.00007 0.00084 -0.00172 -0.00086 1.88094 A67 1.92439 0.00010 -0.00245 0.00463 0.00215 1.92654 A68 1.86355 0.00032 -0.00166 0.00508 0.00342 1.86697 A69 1.95177 -0.00036 0.00031 -0.00286 -0.00247 1.94929 A70 1.89896 0.00024 -0.00054 0.00165 0.00112 1.90008 A71 1.90272 0.00011 0.00090 0.00035 0.00128 1.90400 A72 1.86537 0.00030 0.00067 -0.00120 -0.00057 1.86481 A73 1.90117 0.00009 0.00090 -0.00060 0.00029 1.90146 A74 1.94422 -0.00038 -0.00240 0.00266 0.00027 1.94450 A75 1.89684 0.00032 0.00050 0.00279 0.00333 1.90017 A76 1.90665 -0.00015 0.00018 -0.00150 -0.00128 1.90538 A77 1.90811 -0.00007 0.00052 -0.00174 -0.00116 1.90695 A78 1.92149 0.00024 0.00057 0.00079 0.00135 1.92285 A79 1.87908 -0.00015 0.00086 -0.00277 -0.00187 1.87721 A80 1.95079 -0.00018 -0.00271 0.00245 -0.00026 1.95053 A81 1.86342 0.00103 -0.00188 0.00997 0.00809 1.87151 A82 1.88618 -0.00028 -0.00212 0.00263 0.00050 1.88668 A83 1.84822 0.00007 -0.00038 0.00126 0.00088 1.84909 D1 1.02712 0.00054 0.00457 0.01038 0.01487 1.04200 D2 -1.08036 0.00016 0.00223 0.00818 0.01020 -1.07016 D3 3.11987 0.00044 0.00318 0.00997 0.01305 3.13292 D4 1.10283 -0.00021 -0.00228 -0.02154 -0.02405 1.07878 D5 -3.06656 -0.00033 0.00037 -0.02045 -0.01987 -3.08643 D6 -0.93247 -0.00040 -0.00268 -0.01628 -0.01894 -0.95141 D7 1.05170 -0.00060 -0.00615 -0.01678 -0.02293 1.02877 D8 3.12981 -0.00006 -0.00398 -0.01319 -0.01712 3.11269 D9 -0.98962 -0.00051 -0.00815 -0.01452 -0.02273 -1.01234 D10 -1.10847 -0.00041 -0.00861 -0.01638 -0.02499 -1.13346 D11 0.96964 0.00012 -0.00645 -0.01279 -0.01917 0.95047 D12 3.13340 -0.00033 -0.01062 -0.01412 -0.02478 3.10862 D13 3.05584 -0.00046 -0.00543 -0.02217 -0.02755 3.02830 D14 -1.14923 0.00007 -0.00327 -0.01858 -0.02173 -1.17096 D15 1.01453 -0.00037 -0.00744 -0.01991 -0.02734 0.98719 D16 1.01805 0.00011 0.00067 0.00228 0.00304 1.02109 D17 -3.10389 -0.00004 0.00035 0.00200 0.00240 -3.10149 D18 -1.06213 -0.00028 -0.00051 0.00018 -0.00031 -1.06244 D19 -3.11509 0.00061 -0.00266 0.04163 0.03896 -3.07613 D20 1.08535 0.00026 -0.00366 0.03847 0.03481 1.12017 D21 -1.01457 0.00009 -0.00497 0.03771 0.03275 -0.98182 D22 -0.98383 0.00026 0.00578 0.01881 0.02443 -0.95940 D23 -3.03969 -0.00053 0.00385 0.01602 0.01978 -3.01991 D24 1.11304 0.00014 0.00659 0.02019 0.02671 1.13974 D25 3.12927 0.00017 0.00606 0.01083 0.01686 -3.13706 D26 1.07341 -0.00062 0.00413 0.00805 0.01221 1.08562 D27 -1.05705 0.00005 0.00687 0.01221 0.01914 -1.03791 D28 1.04276 0.00036 0.00712 0.01674 0.02384 1.06659 D29 -1.01310 -0.00043 0.00519 0.01396 0.01919 -0.99392 D30 3.13963 0.00024 0.00792 0.01812 0.02611 -3.11745 D31 1.07692 0.00009 -0.00135 0.02503 0.02337 1.10029 D32 -3.09771 0.00058 -0.00014 0.03725 0.03729 -3.06041 D33 -1.04603 0.00041 0.00128 0.02836 0.02977 -1.01626 D34 -0.89983 0.00005 -0.00088 0.00277 0.00186 -0.89797 D35 1.21535 0.00009 0.00016 0.00587 0.00603 1.22138 D36 -2.96394 -0.00024 -0.00241 0.00496 0.00253 -2.96141 D37 -2.99824 -0.00009 -0.00077 0.00229 0.00152 -2.99672 D38 -0.88306 -0.00005 0.00027 0.00539 0.00569 -0.87737 D39 1.22084 -0.00038 -0.00230 0.00448 0.00220 1.22303 D40 1.19467 0.00005 0.00006 0.00051 0.00059 1.19526 D41 -2.97333 0.00009 0.00111 0.00360 0.00476 -2.96857 D42 -0.86944 -0.00025 -0.00147 0.00269 0.00126 -0.86817 D43 1.28613 -0.00032 -0.02361 -0.00978 -0.03344 1.25269 D44 -2.88943 -0.00007 -0.02203 -0.00817 -0.03026 -2.91969 D45 -0.84073 0.00001 -0.02104 -0.01061 -0.03172 -0.87245 D46 -2.84842 -0.00053 -0.02447 -0.00744 -0.03185 -2.88027 D47 -0.74079 -0.00028 -0.02289 -0.00583 -0.02867 -0.76946 D48 1.30791 -0.00020 -0.02190 -0.00827 -0.03013 1.27778 D49 -0.76446 -0.00019 -0.02397 -0.00448 -0.02844 -0.79290 D50 1.34316 0.00006 -0.02239 -0.00287 -0.02525 1.31791 D51 -2.89132 0.00014 -0.02141 -0.00530 -0.02671 -2.91803 D52 -2.93263 -0.00048 -0.03083 -0.00779 -0.03862 -2.97125 D53 1.27343 -0.00082 -0.03229 -0.01355 -0.04581 1.22762 D54 -0.81393 -0.00025 -0.03027 -0.00817 -0.03845 -0.85239 D55 -0.84126 -0.00005 -0.02922 -0.00462 -0.03383 -0.87509 D56 -2.91838 -0.00038 -0.03068 -0.01038 -0.04103 -2.95941 D57 1.27744 0.00019 -0.02866 -0.00500 -0.03367 1.24377 D58 1.24179 0.00002 -0.02923 -0.00144 -0.03068 1.21111 D59 -0.83534 -0.00032 -0.03068 -0.00719 -0.03787 -0.87321 D60 -2.92270 0.00025 -0.02866 -0.00182 -0.03051 -2.95321 D61 0.90765 -0.00013 -0.00207 -0.01485 -0.01675 0.89090 D62 -1.19844 -0.00056 -0.00271 -0.02300 -0.02560 -1.22405 D63 2.97276 0.00001 -0.00085 -0.01918 -0.01991 2.95285 D64 3.00927 -0.00022 -0.00062 -0.01782 -0.01839 2.99088 D65 0.90318 -0.00066 -0.00127 -0.02597 -0.02724 0.87593 D66 -1.20880 -0.00009 0.00060 -0.02215 -0.02155 -1.23035 D67 -1.17201 -0.00027 -0.00331 -0.01800 -0.02128 -1.19329 D68 3.00508 -0.00071 -0.00395 -0.02615 -0.03013 2.97495 D69 0.89310 -0.00014 -0.00209 -0.02234 -0.02444 0.86866 D70 -0.79762 0.00042 -0.00119 0.03226 0.03116 -0.76646 D71 -2.89028 0.00021 -0.00339 0.02915 0.02568 -2.86460 D72 1.30415 0.00011 -0.00214 0.02939 0.02724 1.33140 D73 -2.85454 -0.00014 -0.00541 0.01599 0.01050 -2.84405 D74 -0.74049 0.00012 -0.00452 0.02151 0.01705 -0.72343 D75 1.34787 -0.00006 -0.00448 0.01825 0.01380 1.36166 D76 -3.03949 0.00052 0.00098 0.02172 0.02269 -3.01679 D77 1.16742 -0.00029 -0.00137 0.01967 0.01824 1.18566 D78 -0.95326 0.00053 -0.00036 0.02118 0.02088 -0.93237 D79 -3.08913 -0.00004 -0.00018 0.01960 0.01943 -3.06970 D80 1.07183 0.00024 -0.00075 0.02395 0.02321 1.09504 D81 -1.02237 -0.00029 -0.00016 0.01994 0.01979 -1.00259 D82 -1.01568 0.00056 0.00131 0.02224 0.02357 -0.99211 D83 -3.13791 0.00084 0.00075 0.02659 0.02735 -3.11056 D84 1.05107 0.00031 0.00133 0.02258 0.02393 1.07500 D85 1.07848 0.00019 0.00096 0.02128 0.02223 1.10071 D86 -1.04375 0.00047 0.00040 0.02563 0.02601 -1.01773 D87 -3.13795 -0.00006 0.00098 0.02163 0.02259 -3.11536 D88 -3.05580 0.00046 0.00030 -0.00057 -0.00030 -3.05610 D89 1.09941 -0.00026 -0.00114 -0.00486 -0.00598 1.09343 D90 -0.98341 -0.00026 -0.00214 -0.00571 -0.00786 -0.99127 D91 0.95327 -0.00035 -0.00145 -0.02477 -0.02626 0.92701 D92 3.06783 -0.00006 0.00041 -0.02603 -0.02567 3.04216 D93 -1.10386 -0.00044 -0.00309 -0.02508 -0.02819 -1.13205 D94 3.05877 0.00019 0.00093 -0.02641 -0.02551 3.03326 D95 -1.10986 0.00048 0.00279 -0.02768 -0.02492 -1.13478 D96 1.00163 0.00010 -0.00071 -0.02673 -0.02744 0.97419 D97 -1.10699 -0.00036 -0.00219 -0.02764 -0.02983 -1.13682 D98 1.00758 -0.00007 -0.00034 -0.02890 -0.02924 0.97833 D99 3.11906 -0.00045 -0.00384 -0.02795 -0.03176 3.08731 D100 -2.76166 -0.00027 -0.00492 0.01228 0.00732 -2.75434 D101 1.40024 -0.00051 -0.00580 0.00832 0.00253 1.40276 D102 -0.69613 0.00030 -0.00369 0.01416 0.01051 -0.68562 D103 -1.10441 0.00017 0.00211 -0.00787 -0.00576 -1.11018 D104 3.12235 -0.00013 0.00145 -0.00573 -0.00430 3.11805 D105 0.99887 0.00012 0.00412 -0.01021 -0.00611 0.99276 D106 -0.90346 0.00005 0.00179 0.01122 0.01299 -0.89048 D107 -3.00034 -0.00035 0.00063 0.00947 0.01010 -2.99024 D108 1.14308 0.00001 0.00348 0.00851 0.01198 1.15507 D109 -3.02954 0.00044 0.00092 0.01516 0.01607 -3.01347 D110 1.15677 0.00004 -0.00024 0.01342 0.01319 1.16995 D111 -0.98299 0.00041 0.00262 0.01245 0.01507 -0.96793 D112 1.16036 0.00013 0.00277 0.01134 0.01407 1.17443 D113 -0.93652 -0.00026 0.00161 0.00959 0.01119 -0.92533 D114 -3.07628 0.00010 0.00447 0.00863 0.01307 -3.06321 D115 1.44705 0.00021 -0.00721 0.06158 0.05439 1.50143 D116 -2.71246 0.00050 -0.00527 0.06481 0.05952 -2.65294 D117 -0.64550 0.00072 -0.00504 0.06470 0.05967 -0.58583 D118 0.97421 -0.00023 -0.00282 0.00441 0.00157 0.97577 D119 3.06185 -0.00008 -0.00188 0.00476 0.00286 3.06471 D120 -1.09077 -0.00024 -0.00431 0.00649 0.00218 -1.08860 D121 3.05062 0.00004 -0.00286 0.00404 0.00117 3.05179 D122 -1.14492 0.00019 -0.00192 0.00440 0.00247 -1.14245 D123 0.98564 0.00003 -0.00435 0.00613 0.00178 0.98742 D124 -1.12998 -0.00019 -0.00484 0.00619 0.00133 -1.12865 D125 0.95767 -0.00004 -0.00390 0.00654 0.00263 0.96029 D126 3.08822 -0.00020 -0.00633 0.00827 0.00195 3.09017 D127 -1.10015 -0.00002 -0.00030 0.00216 0.00193 -1.09823 D128 3.07267 0.00011 -0.00076 0.00535 0.00458 3.07726 D129 0.99783 0.00003 -0.00086 0.00533 0.00442 1.00226 D130 3.07635 0.00017 0.00049 -0.00522 -0.00470 3.07165 D131 0.99468 -0.00027 -0.00062 -0.00819 -0.00881 0.98587 D132 -1.09282 -0.00014 -0.00034 -0.00683 -0.00720 -1.10001 Item Value Threshold Converged? Maximum Force 0.001414 0.002500 YES RMS Force 0.000423 0.001667 YES Maximum Displacement 0.258603 0.010000 NO RMS Displacement 0.058897 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410308 0.000000 3 O 1.401798 2.348987 0.000000 4 C 1.538074 2.403187 2.387590 0.000000 5 C 2.392068 1.439555 2.863045 2.875544 0.000000 6 C 2.370560 2.866803 1.427125 3.704105 3.476153 7 C 2.509233 2.866107 2.912007 1.526081 2.515350 8 O 2.498367 3.694066 2.848946 1.424123 4.187889 9 C 2.908351 2.462255 3.473501 2.513078 1.532174 10 C 3.678205 2.373552 4.219042 4.244630 1.519311 11 C 3.669623 4.209846 2.379497 4.753142 4.474891 12 O 3.771105 4.129409 4.246840 2.427882 3.734997 13 O 3.588626 2.972601 4.521862 3.009168 2.414755 14 O 4.119162 2.855869 4.390970 5.074971 2.375947 15 C 4.904249 5.297195 3.759922 6.141384 5.657303 16 O 4.100124 4.355871 2.855258 5.008651 4.146493 17 C 6.183173 6.609617 4.907150 7.270170 6.763763 18 O 5.147140 5.716612 4.160861 6.404939 6.378967 19 C 5.415648 5.744099 4.100384 6.174915 5.421864 20 C 6.413536 6.677007 5.117108 7.376422 6.501687 21 O 7.324622 7.649507 6.133803 8.518668 7.864307 22 O 6.092102 6.215261 4.901609 6.703307 5.573399 23 O 7.666567 8.000240 6.323115 8.509342 7.749244 24 H 1.102790 1.992264 2.061292 2.196346 3.290832 25 H 2.131288 2.599499 3.309660 1.098465 3.194194 26 H 2.658419 2.075304 2.546237 3.296490 1.098379 27 H 2.683414 3.313898 2.082070 4.055729 4.243152 28 H 2.623933 2.532098 2.081432 4.056635 3.024596 29 H 2.768011 3.289627 2.602357 2.142593 2.823511 30 H 2.705248 3.972684 3.167645 1.964319 4.739339 31 H 3.844757 3.385123 4.130119 3.450852 2.149148 32 H 4.506813 3.320557 4.938488 4.834988 2.144867 33 H 3.879587 2.518599 4.722537 4.342758 2.138863 34 H 3.886724 4.726852 2.528009 4.719279 5.034214 35 H 3.919384 4.560870 4.342960 2.443312 4.405691 36 H 4.035284 3.703985 4.940481 3.090019 3.216686 37 H 4.980950 3.653637 5.334046 5.907079 3.217307 38 H 5.060380 5.160539 4.086897 6.416018 5.469199 39 H 6.362381 6.997360 5.028527 7.303414 7.198714 40 H 5.863625 6.293625 4.972577 7.201016 6.978424 41 H 5.546856 6.117140 4.169674 6.130001 5.877794 42 H 6.591224 6.625021 5.413514 7.656168 6.378854 43 H 7.626216 8.073074 6.450388 8.807810 8.419890 44 H 5.782802 5.932336 4.662948 6.195206 5.169777 45 H 7.924690 8.171365 6.609284 8.680973 7.749338 6 7 8 9 10 6 C 0.000000 7 C 4.242945 0.000000 8 O 4.182138 2.355847 0.000000 9 C 4.502700 1.533980 3.727245 0.000000 10 C 4.503878 3.880120 5.621687 2.541981 0.000000 11 C 1.516907 5.015974 4.976267 5.380924 5.495974 12 O 5.624037 1.426495 2.793209 2.378476 4.902894 13 O 5.528853 2.422519 4.258601 1.420113 2.848825 14 O 4.210448 4.888362 6.375032 3.743324 1.423434 15 C 2.542657 6.499482 6.369817 6.742357 6.441842 16 O 2.378855 4.835326 5.396244 4.986925 5.061360 17 C 3.893342 7.438745 7.369290 7.735948 7.551905 18 O 2.957497 7.057157 6.475890 7.443719 7.213491 19 C 3.673007 5.867240 6.376921 6.108066 6.299568 20 C 4.311075 7.230647 7.588566 7.389591 7.207880 21 O 4.965291 8.753169 8.660883 8.955389 8.492433 22 O 4.659605 6.088835 7.027045 6.132995 6.286798 23 O 5.629726 8.273159 8.590993 8.513103 8.478585 24 H 2.602794 3.478553 2.855464 3.887231 4.362166 25 H 4.488178 2.138971 2.088454 2.734204 4.307763 26 H 2.993261 2.798776 4.396900 2.143734 2.137446 27 H 1.098796 4.907317 4.387759 5.257552 5.201870 28 H 1.096847 4.446012 4.832035 4.322162 3.746136 29 H 3.897493 1.098151 2.575274 2.167800 4.260403 30 H 4.323901 3.213404 0.969210 4.454856 6.108153 31 H 5.090917 2.152532 4.498520 1.103501 2.852598 32 H 5.316459 4.138307 6.173591 2.656770 1.102062 33 H 5.065318 4.192127 5.765426 2.880062 1.097477 34 H 2.142288 5.033514 4.621208 5.693303 6.230151 35 H 5.766240 1.935169 2.294716 3.200626 5.675461 36 H 6.095784 2.400996 4.111994 1.917973 3.800331 37 H 5.095042 5.719788 7.244979 4.467885 1.952007 38 H 2.746087 6.725258 6.863704 6.720499 6.008925 39 H 4.210676 7.511818 7.188660 8.016059 8.150217 40 H 3.670803 7.871572 7.348622 8.146913 7.662418 41 H 3.956466 5.864976 6.084200 6.369934 6.937703 42 H 4.494862 7.468861 8.055358 7.402482 6.861742 43 H 5.291705 9.169340 8.832789 9.484606 9.122381 44 H 4.707822 5.424520 6.505117 5.515529 5.974405 45 H 6.037210 8.274635 8.821272 8.434885 8.420132 11 12 13 14 15 11 C 0.000000 12 O 6.334330 0.000000 13 O 6.591920 2.691785 0.000000 14 O 5.091436 6.075665 4.230016 0.000000 15 C 1.535683 7.843724 7.900031 5.738898 0.000000 16 O 1.429554 6.119199 6.316447 4.675152 2.404380 17 C 2.530156 8.710628 8.999476 6.840614 1.536907 18 O 2.413449 8.367264 8.482462 6.550799 1.428551 19 C 2.368131 7.023316 7.492211 5.890301 2.849430 20 C 2.918245 8.453835 8.728137 6.532257 2.518112 21 O 3.781214 10.060174 10.174496 7.606407 2.429396 22 O 3.580352 7.136924 7.528878 5.935048 4.108116 23 O 4.167873 9.398476 9.891293 7.843710 3.750845 24 H 4.014657 4.601228 4.327992 4.652354 5.030288 25 H 5.686656 2.638430 2.669707 5.267047 7.000144 26 H 3.689465 4.107712 3.340015 2.494084 4.883552 27 H 2.149899 6.230650 6.122934 4.867395 2.709947 28 H 2.152468 5.869900 5.283062 3.227457 2.865661 29 H 4.361521 2.086931 3.360897 5.060531 5.884668 30 H 5.211245 3.648030 4.845021 6.774489 6.478435 31 H 5.731967 2.696069 2.078897 4.002734 7.089678 32 H 6.133548 4.969310 2.936039 2.095296 7.122447 33 H 6.234343 5.067796 2.648673 2.101146 7.161709 34 H 1.102699 6.226478 6.914074 6.002558 2.166632 35 H 6.439188 0.971895 3.497424 6.778431 7.950705 36 H 7.099087 2.126773 0.973635 5.178103 8.483030 37 H 5.970297 6.829935 4.745030 0.968384 6.492722 38 H 2.147164 8.122258 7.818226 5.111165 1.100104 39 H 2.789748 8.696625 9.297448 7.582481 2.153842 40 H 3.216509 9.211484 9.143373 6.855236 1.946113 41 H 2.597751 6.909378 7.761854 6.684056 3.226687 42 H 3.328284 8.743138 8.692807 6.027995 2.801624 43 H 4.160463 10.456070 10.677460 8.272969 2.788626 44 H 3.805643 6.367896 6.920574 5.841399 4.638595 45 H 4.633897 9.342480 9.828057 7.833623 4.425745 16 17 18 19 20 16 O 0.000000 17 C 2.860765 0.000000 18 O 3.651001 2.432109 0.000000 19 C 1.416578 2.486635 4.136016 0.000000 20 C 2.441977 1.523460 3.771473 1.533376 0.000000 21 O 4.132031 1.424536 2.902401 3.740616 2.406916 22 O 2.288055 3.689107 5.463468 1.396204 2.354031 23 O 3.669462 2.396307 4.814924 2.419349 1.415886 24 H 4.740688 6.419472 4.975715 6.056100 6.882887 25 H 5.968393 8.214923 7.184228 7.191460 8.354677 26 H 3.142256 5.854087 5.775157 4.366914 5.471863 27 H 3.327642 4.170517 2.557891 4.498143 4.914615 28 H 2.551008 4.228857 3.469552 3.924076 4.464902 29 H 4.056170 6.661415 6.548730 4.943278 6.368163 30 H 5.852673 7.556663 6.372326 6.866002 7.956878 31 H 5.071978 7.916818 7.951712 6.024121 7.361252 32 H 5.475120 8.090215 8.020398 6.573048 7.553753 33 H 5.973021 8.377701 7.779269 7.268359 8.156421 34 H 2.083417 2.789803 2.649936 2.614104 3.287405 35 H 6.383554 8.801240 8.348605 7.240353 8.659088 36 H 6.838458 9.533973 9.031911 7.943315 9.258396 37 H 5.546050 7.576669 7.281346 6.709792 7.251275 38 H 2.643151 2.152280 2.087553 3.238657 2.780537 39 H 3.277009 1.101314 2.637643 2.752965 2.134935 40 H 4.319823 2.741144 0.968859 4.746470 4.117714 41 H 2.063252 2.751887 4.269952 1.106702 2.162861 42 H 2.694616 2.154274 4.129243 2.140816 1.101374 43 H 4.752576 1.945390 2.786192 4.404761 3.191568 44 H 2.483767 4.403885 5.937147 1.931995 3.208434 45 H 3.851337 3.223224 5.606871 2.519912 1.924473 21 22 23 24 25 21 O 0.000000 22 O 4.750487 0.000000 23 O 2.872770 2.821910 0.000000 24 H 7.448681 6.882853 8.160870 0.000000 25 H 9.410991 7.686968 9.530935 2.462785 0.000000 26 H 6.984562 4.478219 6.689515 3.622970 3.898543 27 H 5.073180 5.609728 6.202138 2.441284 4.712853 28 H 5.153806 4.701774 5.858508 2.915894 4.699592 29 H 8.021837 5.149316 7.325522 3.796908 3.041196 30 H 8.777680 7.649249 8.986399 2.668279 2.334454 31 H 9.148836 5.802736 8.384832 4.882361 3.768599 32 H 9.056945 6.326922 8.733536 5.304001 4.916522 33 H 9.290537 7.337953 9.460719 4.379275 4.128086 34 H 4.119878 3.891960 4.286500 4.199299 5.721601 35 H 10.167353 7.481812 9.561794 4.616108 2.692616 36 H 10.768259 7.968887 10.359851 4.761019 2.690133 37 H 8.233023 6.683580 8.545876 5.430638 5.986513 38 H 2.636509 4.262624 4.103302 5.191845 7.187115 39 H 2.082069 4.026163 2.569889 6.577201 8.293696 40 H 2.720414 6.011113 5.109305 5.622764 7.921211 41 H 4.087466 2.074212 2.633585 6.161875 7.200509 42 H 2.621686 2.548776 2.091370 7.068365 8.565721 43 H 0.968475 5.521039 3.518846 7.639571 9.690949 44 H 5.577692 0.970304 3.673389 6.669628 7.177398 45 H 3.746212 2.402989 0.971236 8.525948 9.702147 26 27 28 29 30 26 H 0.000000 27 H 3.947875 0.000000 28 H 2.562502 1.786217 0.000000 29 H 2.662325 4.684192 4.217766 0.000000 30 H 5.004952 4.282433 5.027731 3.486604 0.000000 31 H 2.384351 5.971187 4.867781 2.416328 5.320764 32 H 2.561771 6.117595 4.593963 4.466950 6.773574 33 H 3.031834 5.595029 4.344056 4.798792 6.148680 34 H 4.298320 2.544605 3.049900 4.293277 4.827560 35 H 4.725607 6.261630 6.172882 2.412509 3.104653 36 H 4.033278 6.670072 5.987767 3.394974 4.738923 37 H 3.428503 5.677305 4.070900 5.958799 7.617636 38 H 4.721352 2.971978 2.628686 6.201447 6.994528 39 H 6.307634 4.409791 4.780512 6.678757 7.346380 40 H 6.393838 3.213853 3.974472 7.402031 7.210153 41 H 4.879040 4.684058 4.466427 4.866073 6.559680 42 H 5.359973 5.133623 4.377465 6.688495 8.437385 43 H 7.590436 5.222391 5.609043 8.453652 8.859267 44 H 4.107806 5.720917 4.794612 4.455036 7.210039 45 H 6.660362 6.733483 6.183465 7.303194 9.306488 31 32 33 34 35 31 H 0.000000 32 H 2.545765 0.000000 33 H 3.394608 1.779556 0.000000 34 H 6.053903 6.838403 6.929303 0.000000 35 H 3.607276 5.843713 5.810776 6.177831 0.000000 36 H 2.402490 3.796389 3.612864 7.289554 2.907220 37 H 4.673569 2.388401 2.308844 6.916558 7.570387 38 H 7.047907 6.694310 6.729423 3.061213 8.341916 39 H 8.214376 8.688248 8.954967 2.596334 8.674923 40 H 8.655789 8.489563 8.203125 3.582519 9.228288 41 H 6.318207 7.224982 7.859852 2.352326 6.991249 42 H 7.341031 7.177566 7.824803 3.973958 9.052547 43 H 9.751185 9.749312 9.865170 4.324251 10.482689 44 H 5.100570 5.928657 7.016671 4.006660 6.730062 45 H 8.182238 8.552889 9.449307 4.795943 9.568642 36 37 38 39 40 36 H 0.000000 37 H 5.710326 0.000000 38 H 8.499848 5.766175 0.000000 39 H 9.738673 8.379080 3.054368 0.000000 40 H 9.748934 7.495591 2.201482 3.119029 0.000000 41 H 8.098167 7.555696 3.900380 2.557016 4.995938 42 H 9.310310 6.646703 2.612527 3.048986 4.307148 43 H 11.240222 8.917916 3.179916 2.172300 2.520616 44 H 7.283071 6.627085 4.849365 4.623532 6.579023 45 H 10.281869 8.511207 4.673684 3.443874 5.933025 41 42 43 44 45 41 H 0.000000 42 H 3.056793 0.000000 43 H 4.563141 3.555285 0.000000 44 H 2.303454 3.459903 6.297744 0.000000 45 H 2.823540 2.328939 4.456403 3.240282 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952572 -1.120999 -0.904442 2 8 0 2.315785 0.135474 -1.432006 3 8 0 0.707625 -1.112876 -0.260176 4 6 0 3.022102 -1.571745 0.104818 5 6 0 2.408415 1.182532 -0.448438 6 6 0 -0.383355 -0.777747 -1.116994 7 6 0 3.146451 -0.543602 1.225703 8 8 0 2.758251 -2.816752 0.743933 9 6 0 3.427202 0.848667 0.646168 10 6 0 2.748630 2.457764 -1.200997 11 6 0 -1.638850 -0.717904 -0.267785 12 8 0 4.242046 -0.864245 2.081126 13 8 0 4.740758 0.898336 0.108742 14 8 0 1.589399 2.852801 -1.926458 15 6 0 -2.919849 -0.601121 -1.106669 16 8 0 -1.542179 0.438189 0.567518 17 6 0 -4.153000 -0.441139 -0.203437 18 8 0 -3.052032 -1.769969 -1.917274 19 6 0 -2.614536 0.536579 1.487878 20 6 0 -3.960021 0.711742 0.773576 21 8 0 -5.313693 -0.202606 -0.994130 22 8 0 -2.426609 1.670507 2.280518 23 8 0 -5.017273 0.705004 1.715332 24 1 0 1.921875 -1.785471 -1.784032 25 1 0 3.976324 -1.600350 -0.438567 26 1 0 1.427481 1.312381 0.028367 27 1 0 -0.504473 -1.541106 -1.897996 28 1 0 -0.210402 0.194411 -1.594562 29 1 0 2.203215 -0.528919 1.787863 30 1 0 2.744222 -3.516050 0.072997 31 1 0 3.316724 1.589759 1.456286 32 1 0 3.052068 3.228385 -0.473942 33 1 0 3.603323 2.257432 -1.859650 34 1 0 -1.690372 -1.628711 0.351666 35 1 0 4.189760 -1.822232 2.236391 36 1 0 5.293767 0.420466 0.752005 37 1 0 1.833892 3.597726 -2.494856 38 1 0 -2.833311 0.298038 -1.734564 39 1 0 -4.272971 -1.364128 0.385282 40 1 0 -3.626379 -1.534686 -2.661219 41 1 0 -2.650577 -0.383784 2.101410 42 1 0 -3.918044 1.659264 0.213696 43 1 0 -5.665374 -1.066357 -1.255277 44 1 0 -1.607187 1.552157 2.786514 45 1 0 -4.814753 1.412732 2.348899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4153589 0.1254689 0.1224970 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2270.4731621695 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87106116 A.U. after 11 cycles Convg = 0.9037D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000693737 RMS 0.000217208 Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00277 0.00390 0.00472 0.00505 Eigenvalues --- 0.00587 0.00667 0.01136 0.01193 0.01226 Eigenvalues --- 0.01266 0.01302 0.01325 0.01329 0.01341 Eigenvalues --- 0.01372 0.01379 0.01383 0.02803 0.02829 Eigenvalues --- 0.03090 0.03229 0.04319 0.04342 0.04564 Eigenvalues --- 0.04673 0.04748 0.04813 0.04844 0.04886 Eigenvalues --- 0.05177 0.05197 0.05298 0.05312 0.05476 Eigenvalues --- 0.05593 0.05833 0.05874 0.06003 0.06045 Eigenvalues --- 0.06307 0.06458 0.06530 0.06714 0.06775 Eigenvalues --- 0.06945 0.06985 0.07366 0.07865 0.08000 Eigenvalues --- 0.08926 0.09077 0.09953 0.10852 0.11059 Eigenvalues --- 0.11131 0.11195 0.12139 0.13576 0.13606 Eigenvalues --- 0.13929 0.14276 0.15666 0.15903 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16027 0.16276 Eigenvalues --- 0.16314 0.16682 0.17263 0.17482 0.18528 Eigenvalues --- 0.18708 0.19342 0.19618 0.19899 0.20286 Eigenvalues --- 0.22030 0.22161 0.25375 0.25699 0.25964 Eigenvalues --- 0.26750 0.26826 0.26842 0.27120 0.27756 Eigenvalues --- 0.27829 0.28129 0.30163 0.34043 0.34083 Eigenvalues --- 0.34205 0.34259 0.34299 0.34324 0.34330 Eigenvalues --- 0.34371 0.34383 0.34393 0.34395 0.34439 Eigenvalues --- 0.34518 0.34691 0.37194 0.37484 0.37773 Eigenvalues --- 0.38414 0.38852 0.40144 0.41049 0.41317 Eigenvalues --- 0.41357 0.41467 0.41493 0.41671 0.41797 Eigenvalues --- 0.42694 0.51026 0.51221 0.51236 0.51315 Eigenvalues --- 0.51362 0.51399 0.51456 0.515311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.274 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.36495 -0.29656 -0.15840 0.09002 Cosine: 0.821 > 0.500 Length: 1.232 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05475020 RMS(Int)= 0.00101737 Iteration 2 RMS(Cart)= 0.00147177 RMS(Int)= 0.00003561 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00003557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003557 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66510 0.00048 0.00126 0.00170 0.00300 2.66809 R2 2.64901 0.00047 0.00032 0.00039 0.00070 2.64972 R3 2.90654 -0.00067 0.00207 -0.00334 -0.00123 2.90531 R4 2.08397 -0.00021 -0.00033 -0.00066 -0.00099 2.08298 R5 2.72036 0.00001 0.00011 0.00096 0.00104 2.72140 R6 2.69687 0.00021 0.00040 0.00065 0.00105 2.69792 R7 2.88388 0.00009 0.00183 -0.00165 0.00021 2.88409 R8 2.69120 0.00010 -0.00025 0.00017 -0.00008 2.69112 R9 2.07580 0.00014 -0.00012 0.00075 0.00063 2.07642 R10 2.89539 -0.00006 0.00053 -0.00013 0.00036 2.89575 R11 2.87108 -0.00002 0.00141 -0.00059 0.00082 2.87190 R12 2.07563 0.00001 -0.00021 0.00007 -0.00014 2.07550 R13 2.86654 -0.00009 0.00063 -0.00131 -0.00068 2.86586 R14 2.07642 -0.00005 0.00010 0.00019 0.00029 2.07672 R15 2.07274 -0.00014 -0.00014 -0.00056 -0.00070 2.07204 R16 2.89880 0.00026 0.00118 -0.00065 0.00050 2.89930 R17 2.69569 0.00001 0.00068 0.00043 0.00112 2.69680 R18 2.07520 0.00004 -0.00048 0.00020 -0.00028 2.07492 R19 1.83154 0.00034 0.00010 0.00057 0.00067 1.83222 R20 2.68363 -0.00014 -0.00060 -0.00085 -0.00145 2.68217 R21 2.08532 -0.00004 0.00010 0.00022 0.00032 2.08564 R22 2.68990 -0.00030 -0.00022 -0.00111 -0.00133 2.68857 R23 2.08260 -0.00016 -0.00002 -0.00024 -0.00026 2.08233 R24 2.07393 -0.00007 0.00004 -0.00009 -0.00005 2.07389 R25 2.90202 -0.00031 0.00037 -0.00181 -0.00147 2.90055 R26 2.70147 0.00024 0.00135 0.00061 0.00198 2.70345 R27 2.08380 -0.00008 -0.00041 -0.00021 -0.00061 2.08318 R28 1.83662 0.00031 0.00048 0.00075 0.00123 1.83785 R29 1.83990 0.00032 0.00067 0.00093 0.00160 1.84150 R30 1.82998 0.00020 0.00016 0.00020 0.00037 1.83035 R31 2.90433 0.00001 0.00098 -0.00054 0.00041 2.90475 R32 2.69957 -0.00021 0.00045 -0.00037 0.00008 2.69965 R33 2.07889 -0.00014 -0.00015 -0.00035 -0.00050 2.07839 R34 2.67695 0.00057 0.00063 0.00128 0.00194 2.67888 R35 2.87892 0.00018 0.00015 -0.00041 -0.00029 2.87864 R36 2.69198 0.00046 0.00131 0.00233 0.00363 2.69561 R37 2.08118 -0.00041 -0.00037 -0.00151 -0.00188 2.07930 R38 1.83088 0.00012 -0.00015 -0.00014 -0.00029 1.83059 R39 2.89766 0.00033 0.00014 0.00044 0.00061 2.89827 R40 2.63844 0.00032 0.00024 0.00033 0.00057 2.63901 R41 2.09136 -0.00022 -0.00007 -0.00031 -0.00038 2.09099 R42 2.67564 0.00022 -0.00023 0.00044 0.00021 2.67584 R43 2.08130 -0.00007 0.00001 -0.00001 0.00000 2.08130 R44 1.83015 -0.00015 -0.00050 -0.00111 -0.00161 1.82854 R45 1.83361 0.00022 0.00013 0.00032 0.00045 1.83406 R46 1.83537 0.00019 0.00012 0.00027 0.00039 1.83576 A1 1.97740 0.00021 -0.00088 0.00217 0.00127 1.97867 A2 1.90442 -0.00005 0.00160 -0.00395 -0.00217 1.90225 A3 1.81895 0.00030 -0.00152 0.00392 0.00229 1.82124 A4 1.89408 -0.00031 0.00175 -0.00400 -0.00227 1.89181 A5 1.92341 0.00031 -0.00012 0.00604 0.00595 1.92935 A6 1.94567 -0.00046 -0.00101 -0.00407 -0.00515 1.94052 A7 1.99215 0.00017 0.00174 0.00276 0.00468 1.99683 A8 1.98706 0.00025 -0.00020 0.00142 0.00122 1.98828 A9 1.91897 -0.00002 0.00511 -0.00268 0.00262 1.92159 A10 2.00628 -0.00046 0.00090 0.00061 0.00147 2.00775 A11 1.86198 0.00023 -0.00166 -0.00065 -0.00230 1.85969 A12 1.84882 0.00051 -0.00109 0.00351 0.00228 1.85110 A13 1.88609 -0.00003 -0.00156 0.00107 -0.00051 1.88558 A14 1.93926 -0.00021 -0.00178 -0.00185 -0.00358 1.93567 A15 1.95240 -0.00012 0.00009 0.00055 0.00071 1.95312 A16 1.86134 0.00014 0.00006 0.00033 0.00038 1.86172 A17 1.90193 0.00010 -0.00112 0.00086 -0.00029 1.90164 A18 1.96912 -0.00011 -0.00061 -0.00191 -0.00258 1.96654 A19 1.88543 0.00005 0.00154 0.00002 0.00156 1.88699 A20 1.89207 -0.00004 -0.00003 0.00024 0.00022 1.89230 A21 1.88165 0.00010 0.00154 -0.00071 0.00084 1.88249 A22 1.92609 -0.00000 0.00001 0.00035 0.00035 1.92644 A23 1.92730 0.00009 -0.00204 0.00096 -0.00107 1.92623 A24 1.91144 -0.00024 0.00021 -0.00266 -0.00245 1.90899 A25 1.91696 -0.00010 -0.00077 -0.00090 -0.00165 1.91531 A26 1.90039 0.00014 0.00102 0.00286 0.00388 1.90426 A27 1.92720 0.00012 0.00201 -0.00401 -0.00188 1.92532 A28 1.93007 -0.00031 -0.00218 -0.00113 -0.00334 1.92673 A29 1.89127 0.00020 0.00090 0.00276 0.00364 1.89491 A30 1.86502 0.00039 0.00177 0.00694 0.00869 1.87371 A31 1.91608 -0.00007 -0.00062 0.00017 -0.00047 1.91562 A32 1.93447 -0.00033 -0.00192 -0.00484 -0.00675 1.92773 A33 1.89946 -0.00031 -0.00063 -0.00130 -0.00193 1.89753 A34 1.92408 -0.00019 0.00070 -0.00665 -0.00589 1.91819 A35 1.91458 0.00002 0.00263 0.00082 0.00345 1.91803 A36 1.88764 -0.00001 -0.00131 0.00004 -0.00130 1.88634 A37 1.92198 0.00008 -0.00085 0.00006 -0.00082 1.92116 A38 1.89005 0.00018 0.00024 0.00457 0.00481 1.89486 A39 1.92510 -0.00009 -0.00145 0.00117 -0.00028 1.92482 A40 1.87866 0.00037 0.00161 0.00127 0.00288 1.88154 A41 1.89842 0.00005 0.00070 0.00057 0.00126 1.89968 A42 1.89489 0.00011 -0.00041 0.00033 -0.00008 1.89481 A43 1.94594 -0.00023 -0.00060 -0.00079 -0.00138 1.94455 A44 1.95953 -0.00033 -0.00075 -0.00197 -0.00271 1.95682 A45 1.88509 0.00005 -0.00053 0.00067 0.00016 1.88525 A46 1.96881 -0.00032 0.00046 -0.00189 -0.00139 1.96742 A47 1.87869 0.00017 0.00020 -0.00032 -0.00011 1.87858 A48 1.89713 0.00003 -0.00131 -0.00058 -0.00189 1.89524 A49 1.89030 0.00011 0.00186 0.00166 0.00345 1.89375 A50 1.90785 0.00011 0.00023 0.00126 0.00151 1.90936 A51 1.92079 -0.00010 -0.00151 -0.00014 -0.00164 1.91915 A52 1.85047 -0.00050 -0.00074 -0.00424 -0.00498 1.84549 A53 1.83193 -0.00016 -0.00121 -0.00206 -0.00326 1.82866 A54 1.88285 -0.00045 -0.00029 -0.00233 -0.00262 1.88023 A55 1.93497 -0.00004 0.00303 0.00224 0.00517 1.94014 A56 1.90173 -0.00002 0.00064 -0.00117 -0.00045 1.90128 A57 1.88422 0.00028 0.00015 0.00470 0.00487 1.88910 A58 1.92240 0.00015 -0.00290 -0.00013 -0.00302 1.91939 A59 1.88964 -0.00022 -0.00110 -0.00444 -0.00554 1.88410 A60 1.93068 -0.00016 0.00026 -0.00110 -0.00089 1.92979 A61 1.96558 0.00009 0.00093 0.00106 0.00200 1.96758 A62 1.93268 0.00025 0.00337 0.00385 0.00714 1.93981 A63 1.92301 -0.00051 -0.00304 -0.00558 -0.00861 1.91440 A64 1.89054 0.00001 -0.00067 -0.00113 -0.00180 1.88874 A65 1.90970 0.00030 0.00045 0.00135 0.00188 1.91158 A66 1.88094 0.00004 -0.00048 0.00307 0.00260 1.88355 A67 1.92654 -0.00009 0.00043 -0.00139 -0.00101 1.92553 A68 1.86697 -0.00051 0.00081 -0.00231 -0.00150 1.86546 A69 1.94929 -0.00022 -0.00090 -0.00014 -0.00103 1.94827 A70 1.90008 0.00002 0.00029 0.00049 0.00079 1.90087 A71 1.90400 -0.00001 0.00042 -0.00036 0.00007 1.90407 A72 1.86481 0.00044 0.00025 0.00195 0.00220 1.86700 A73 1.90146 0.00021 0.00030 0.00194 0.00223 1.90369 A74 1.94450 -0.00045 -0.00041 -0.00392 -0.00433 1.94017 A75 1.90017 -0.00010 0.00150 0.00096 0.00242 1.90259 A76 1.90538 -0.00004 -0.00043 -0.00136 -0.00177 1.90360 A77 1.90695 0.00006 -0.00051 0.00038 -0.00009 1.90686 A78 1.92285 0.00028 0.00065 0.00288 0.00354 1.92639 A79 1.87721 0.00005 -0.00069 -0.00001 -0.00067 1.87653 A80 1.95053 -0.00025 -0.00051 -0.00276 -0.00327 1.94726 A81 1.87151 0.00002 0.00268 0.00336 0.00604 1.87755 A82 1.88668 -0.00041 -0.00006 -0.00193 -0.00199 1.88469 A83 1.84909 -0.00007 0.00039 -0.00029 0.00010 1.84920 D1 1.04200 -0.00029 0.00893 -0.00175 0.00717 1.04917 D2 -1.07016 -0.00000 0.00611 0.00473 0.01077 -1.05939 D3 3.13292 0.00040 0.00734 0.00927 0.01658 -3.13369 D4 1.07878 0.00024 -0.00503 -0.00900 -0.01412 1.06466 D5 -3.08643 0.00010 -0.00232 -0.01543 -0.01766 -3.10409 D6 -0.95141 -0.00047 -0.00251 -0.01926 -0.02177 -0.97318 D7 1.02877 -0.00011 -0.01248 0.00730 -0.00519 1.02358 D8 3.11269 0.00022 -0.00958 0.01027 0.00072 3.11341 D9 -1.01234 -0.00018 -0.01244 0.00780 -0.00466 -1.01700 D10 -1.13346 -0.00014 -0.01363 0.00971 -0.00392 -1.13738 D11 0.95047 0.00019 -0.01073 0.01268 0.00198 0.95245 D12 3.10862 -0.00022 -0.01359 0.01021 -0.00340 3.10522 D13 3.02830 -0.00004 -0.01402 0.00742 -0.00657 3.02173 D14 -1.17096 0.00029 -0.01112 0.01040 -0.00067 -1.17163 D15 0.98719 -0.00011 -0.01398 0.00792 -0.00604 0.98115 D16 1.02109 0.00002 0.00194 -0.00371 -0.00171 1.01938 D17 -3.10149 -0.00010 0.00128 -0.00553 -0.00422 -3.10571 D18 -1.06244 -0.00003 0.00071 -0.00463 -0.00390 -1.06634 D19 -3.07613 0.00022 0.01761 0.04225 0.05986 -3.01626 D20 1.12017 0.00046 0.01642 0.04570 0.06213 1.18229 D21 -0.98182 0.00022 0.01647 0.04128 0.05774 -0.92407 D22 -0.95940 -0.00020 0.01144 -0.02058 -0.00920 -0.96860 D23 -3.01991 -0.00057 0.00931 -0.02595 -0.01668 -3.03659 D24 1.13974 -0.00010 0.01245 -0.02106 -0.00862 1.13112 D25 -3.13706 0.00004 0.00793 -0.02196 -0.01404 3.13209 D26 1.08562 -0.00032 0.00579 -0.02733 -0.02153 1.06409 D27 -1.03791 0.00015 0.00894 -0.02244 -0.01347 -1.05138 D28 1.06659 0.00003 0.01141 -0.02221 -0.01081 1.05579 D29 -0.99392 -0.00033 0.00927 -0.02758 -0.01829 -1.01221 D30 -3.11745 0.00014 0.01242 -0.02268 -0.01023 -3.12768 D31 1.10029 0.00018 0.01034 0.03328 0.04351 1.14380 D32 -3.06041 0.00023 0.01654 0.03279 0.04941 -3.01101 D33 -1.01626 0.00038 0.01309 0.03513 0.04826 -0.96800 D34 -0.89797 -0.00003 -0.00180 -0.00496 -0.00676 -0.90472 D35 1.22138 -0.00004 -0.00070 -0.00864 -0.00934 1.21204 D36 -2.96141 -0.00013 -0.00171 -0.00672 -0.00844 -2.96985 D37 -2.99672 -0.00004 -0.00152 -0.00442 -0.00593 -3.00264 D38 -0.87737 -0.00005 -0.00043 -0.00810 -0.00851 -0.88588 D39 1.22303 -0.00015 -0.00144 -0.00618 -0.00761 1.21542 D40 1.19526 0.00004 -0.00214 -0.00355 -0.00567 1.18960 D41 -2.96857 0.00004 -0.00104 -0.00723 -0.00825 -2.97683 D42 -0.86817 -0.00006 -0.00205 -0.00531 -0.00735 -0.87552 D43 1.25269 0.00002 -0.00927 -0.02476 -0.03406 1.21863 D44 -2.91969 -0.00002 -0.00865 -0.02463 -0.03330 -2.95299 D45 -0.87245 0.00013 -0.00911 -0.02333 -0.03246 -0.90490 D46 -2.88027 -0.00011 -0.00950 -0.02505 -0.03453 -2.91481 D47 -0.76946 -0.00015 -0.00888 -0.02492 -0.03377 -0.80323 D48 1.27778 0.00000 -0.00934 -0.02362 -0.03293 1.24485 D49 -0.79290 -0.00014 -0.00798 -0.02605 -0.03403 -0.82693 D50 1.31791 -0.00018 -0.00736 -0.02592 -0.03327 1.28464 D51 -2.91803 -0.00003 -0.00782 -0.02462 -0.03243 -2.95046 D52 -2.97125 0.00006 -0.00600 -0.01990 -0.02592 -2.99717 D53 1.22762 0.00000 -0.00869 -0.02061 -0.02930 1.19832 D54 -0.85239 0.00001 -0.00628 -0.01995 -0.02624 -0.87862 D55 -0.87509 -0.00002 -0.00497 -0.02143 -0.02641 -0.90150 D56 -2.95941 -0.00008 -0.00766 -0.02214 -0.02978 -2.98919 D57 1.24377 -0.00007 -0.00524 -0.02148 -0.02673 1.21704 D58 1.21111 -0.00006 -0.00405 -0.02011 -0.02417 1.18694 D59 -0.87321 -0.00011 -0.00675 -0.02082 -0.02754 -0.90075 D60 -2.95321 -0.00010 -0.00433 -0.02016 -0.02449 -2.97770 D61 0.89090 0.00016 -0.00539 0.01660 0.01127 0.90217 D62 -1.22405 0.00020 -0.00857 0.01986 0.01133 -1.21271 D63 2.95285 0.00015 -0.00642 0.01556 0.00917 2.96203 D64 2.99088 0.00009 -0.00574 0.01717 0.01145 3.00233 D65 0.87593 0.00013 -0.00892 0.02044 0.01151 0.88745 D66 -1.23035 0.00008 -0.00678 0.01613 0.00935 -1.22100 D67 -1.19329 -0.00011 -0.00735 0.01557 0.00824 -1.18505 D68 2.97495 -0.00007 -0.01053 0.01884 0.00829 2.98324 D69 0.86866 -0.00012 -0.00839 0.01453 0.00614 0.87480 D70 -0.76646 0.00013 0.01419 0.01063 0.02483 -0.74163 D71 -2.86460 -0.00007 0.01186 0.01188 0.02371 -2.84089 D72 1.33140 -0.00004 0.01262 0.01018 0.02282 1.35422 D73 -2.84405 0.00006 0.00670 0.01472 0.02139 -2.82266 D74 -0.72343 -0.00010 0.00872 0.00701 0.01576 -0.70768 D75 1.36166 0.00011 0.00757 0.01345 0.02102 1.38268 D76 -3.01679 0.00019 0.00899 0.02617 0.03515 -2.98164 D77 1.18566 0.00004 0.00749 0.02513 0.03260 1.21826 D78 -0.93237 0.00037 0.00907 0.02623 0.03531 -0.89706 D79 -3.06970 0.00004 0.00782 0.00730 0.01512 -3.05458 D80 1.09504 -0.00011 0.00908 0.00681 0.01588 1.11092 D81 -1.00259 -0.00008 0.00831 0.00606 0.01435 -0.98823 D82 -0.99211 0.00013 0.00955 0.00685 0.01642 -0.97569 D83 -3.11056 -0.00002 0.01082 0.00636 0.01719 -3.09337 D84 1.07500 0.00002 0.01005 0.00561 0.01566 1.09066 D85 1.10071 0.00013 0.00897 0.00841 0.01738 1.11809 D86 -1.01773 -0.00001 0.01024 0.00792 0.01815 -0.99958 D87 -3.11536 0.00002 0.00947 0.00716 0.01662 -3.09874 D88 -3.05610 -0.00021 -0.00052 -0.00339 -0.00392 -3.06002 D89 1.09343 0.00001 -0.00229 -0.00189 -0.00420 1.08923 D90 -0.99127 -0.00013 -0.00282 -0.00435 -0.00717 -0.99844 D91 0.92701 0.00001 -0.01106 -0.00839 -0.01949 0.90752 D92 3.04216 0.00022 -0.01028 -0.00787 -0.01820 3.02396 D93 -1.13205 -0.00019 -0.01204 -0.01365 -0.02569 -1.15774 D94 3.03326 0.00006 -0.01017 -0.00848 -0.01869 3.01457 D95 -1.13478 0.00027 -0.00938 -0.00796 -0.01739 -1.15217 D96 0.97419 -0.00014 -0.01115 -0.01374 -0.02489 0.94930 D97 -1.13682 -0.00018 -0.01233 -0.01270 -0.02502 -1.16184 D98 0.97833 0.00003 -0.01154 -0.01218 -0.02373 0.95460 D99 3.08731 -0.00038 -0.01330 -0.01796 -0.03123 3.05608 D100 -2.75434 -0.00028 0.00429 -0.01201 -0.00776 -2.76210 D101 1.40276 -0.00032 0.00194 -0.01395 -0.01196 1.39080 D102 -0.68562 -0.00004 0.00503 -0.00764 -0.00261 -0.68823 D103 -1.11018 0.00009 -0.00190 0.00036 -0.00152 -1.11170 D104 3.11805 -0.00033 -0.00186 -0.00226 -0.00411 3.11394 D105 0.99276 0.00021 -0.00181 0.00246 0.00065 0.99341 D106 -0.89048 -0.00008 0.00632 0.00640 0.01273 -0.87774 D107 -2.99024 -0.00033 0.00488 0.00313 0.00803 -2.98221 D108 1.15507 -0.00004 0.00608 0.00716 0.01325 1.16831 D109 -3.01347 0.00018 0.00766 0.00999 0.01764 -2.99584 D110 1.16995 -0.00007 0.00621 0.00672 0.01293 1.18288 D111 -0.96793 0.00022 0.00741 0.01074 0.01815 -0.94978 D112 1.17443 0.00010 0.00716 0.00907 0.01622 1.19065 D113 -0.92533 -0.00015 0.00572 0.00580 0.01151 -0.91381 D114 -3.06321 0.00014 0.00692 0.00983 0.01673 -3.04647 D115 1.50143 0.00033 0.02244 0.07463 0.09711 1.59854 D116 -2.65294 0.00052 0.02497 0.07670 0.10165 -2.55129 D117 -0.58583 0.00069 0.02495 0.08045 0.10539 -0.48044 D118 0.97577 -0.00012 -0.00050 -0.00323 -0.00374 0.97203 D119 3.06471 -0.00007 0.00030 -0.00256 -0.00227 3.06245 D120 -1.08860 -0.00018 -0.00037 -0.00420 -0.00457 -1.09316 D121 3.05179 0.00005 -0.00049 -0.00150 -0.00199 3.04980 D122 -1.14245 0.00010 0.00032 -0.00083 -0.00052 -1.14297 D123 0.98742 -0.00000 -0.00035 -0.00247 -0.00282 0.98461 D124 -1.12865 -0.00011 -0.00067 -0.00398 -0.00466 -1.13330 D125 0.96029 -0.00006 0.00013 -0.00331 -0.00318 0.95711 D126 3.09017 -0.00016 -0.00054 -0.00495 -0.00548 3.08469 D127 -1.09823 0.00010 0.00084 0.00335 0.00420 -1.09402 D128 3.07726 0.00010 0.00161 0.00211 0.00372 3.08097 D129 1.00226 -0.00018 0.00135 0.00077 0.00210 1.00436 D130 3.07165 0.00002 -0.00221 -0.00233 -0.00456 3.06709 D131 0.98587 0.00000 -0.00418 -0.00442 -0.00858 0.97729 D132 -1.10001 -0.00009 -0.00342 -0.00454 -0.00796 -1.10798 Item Value Threshold Converged? Maximum Force 0.000694 0.002500 YES RMS Force 0.000217 0.001667 YES Maximum Displacement 0.219142 0.010000 NO RMS Displacement 0.055207 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411894 0.000000 3 O 1.402171 2.351607 0.000000 4 C 1.537425 2.402053 2.385401 0.000000 5 C 2.397477 1.440104 2.874776 2.872944 0.000000 6 C 2.372280 2.863569 1.427680 3.703860 3.476985 7 C 2.511096 2.864007 2.914510 1.526194 2.510543 8 O 2.498939 3.694381 2.848507 1.424079 4.188269 9 C 2.914531 2.463454 3.487053 2.511748 1.532364 10 C 3.682795 2.374672 4.230729 4.242407 1.519746 11 C 3.668203 4.182342 2.380368 4.750352 4.432906 12 O 3.771851 4.134658 4.242614 2.425649 3.738580 13 O 3.585644 2.971557 4.526219 2.999504 2.417215 14 O 4.111066 2.838250 4.400509 5.064514 2.378245 15 C 4.905910 5.264586 3.761303 6.143757 5.601983 16 O 4.060948 4.285143 2.838723 4.958877 4.054797 17 C 6.185143 6.564283 4.913411 7.274440 6.684258 18 O 5.185744 5.730427 4.177146 6.446947 6.367805 19 C 5.385647 5.673802 4.091791 6.133999 5.319742 20 C 6.388932 6.603137 5.111169 7.344987 6.390202 21 O 7.316214 7.586350 6.131935 8.515821 7.764068 22 O 6.038269 6.119659 4.882685 6.627686 5.441073 23 O 7.648715 7.930112 6.322249 8.486168 7.638158 24 H 1.102268 1.994952 2.065388 2.191670 3.295473 25 H 2.129218 2.597761 3.307263 1.098797 3.188690 26 H 2.665922 2.075516 2.562523 3.294127 1.098306 27 H 2.713435 3.351476 2.082921 4.078594 4.275099 28 H 2.601061 2.502619 2.080879 4.036854 3.019306 29 H 2.769259 3.282331 2.604618 2.145284 2.813215 30 H 2.723323 3.983663 3.197904 1.963253 4.747688 31 H 3.854845 3.386275 4.151555 3.453181 2.148468 32 H 4.514742 3.324987 4.946447 4.842736 2.146076 33 H 3.892630 2.533939 4.741594 4.340314 2.139166 34 H 3.906618 4.721734 2.538240 4.742621 5.012844 35 H 3.903474 4.550920 4.324181 2.426594 4.399417 36 H 4.018202 3.693908 4.931089 3.064231 3.214911 37 H 4.962380 3.626450 5.338379 5.886351 3.216111 38 H 5.042015 5.107110 4.080879 6.397134 5.400100 39 H 6.397003 6.985869 5.058453 7.346886 7.153796 40 H 5.899176 6.304569 4.987500 7.239992 6.963697 41 H 5.538294 6.072026 4.172048 6.115699 5.803638 42 H 6.551126 6.532092 5.401330 7.604452 6.246186 43 H 7.691786 8.088282 6.504957 8.876090 8.386667 44 H 5.721157 5.836947 4.638114 6.107285 5.043443 45 H 7.893693 8.089093 6.601956 8.638289 7.625080 6 7 8 9 10 6 C 0.000000 7 C 4.239561 0.000000 8 O 4.188684 2.357921 0.000000 9 C 4.506576 1.534243 3.727863 0.000000 10 C 4.504630 3.876443 5.621557 2.540325 0.000000 11 C 1.516548 4.991714 4.998705 5.349298 5.446413 12 O 5.617255 1.427088 2.780177 2.386786 4.911182 13 O 5.527252 2.421429 4.246758 1.419344 2.854133 14 O 4.207922 4.886914 6.369822 3.747817 1.422732 15 C 2.540534 6.472750 6.403500 6.699963 6.369883 16 O 2.379300 4.761230 5.378032 4.901596 4.964082 17 C 3.894335 7.403327 7.418275 7.672295 7.444641 18 O 2.963712 7.066852 6.540428 7.443964 7.190736 19 C 3.675363 5.790905 6.375527 6.010746 6.180554 20 C 4.311926 7.158688 7.603027 7.287567 7.067596 21 O 4.955634 8.708159 8.709232 8.874103 8.354560 22 O 4.661648 5.974549 6.991568 5.994328 6.135647 23 O 5.631771 8.205310 8.618224 8.410859 8.333815 24 H 2.619044 3.476802 2.851964 3.887674 4.366007 25 H 4.487976 2.138933 2.086165 2.726929 4.301994 26 H 2.996616 2.791425 4.399528 2.145010 2.137938 27 H 1.098951 4.922479 4.403402 5.287115 5.238897 28 H 1.096478 4.435992 4.821325 4.320029 3.740560 29 H 3.890488 1.098002 2.587323 2.167578 4.250499 30 H 4.368894 3.212402 0.969567 4.451159 6.112728 31 H 5.100137 2.156471 4.505349 1.103673 2.845790 32 H 5.305721 4.144485 6.181952 2.668703 1.101923 33 H 5.082550 4.180657 5.763489 2.861891 1.097453 34 H 2.140335 5.031882 4.670885 5.683945 6.200651 35 H 5.747363 1.932713 2.266169 3.202435 5.673574 36 H 6.083000 2.390930 4.081265 1.915620 3.806711 37 H 5.089365 5.713841 7.229337 4.468151 1.949766 38 H 2.741546 6.684981 6.875119 6.664125 5.920205 39 H 4.224936 7.514566 7.278195 7.990491 8.078145 40 H 3.677359 7.878227 7.410152 8.143131 7.634486 41 H 3.960911 5.815257 6.108485 6.302162 6.848327 42 H 4.497174 7.377120 8.049870 7.277119 6.694605 43 H 5.340944 9.183024 8.946835 9.465961 9.055789 44 H 4.706080 5.300930 6.451952 5.375614 5.838510 45 H 6.039176 8.186917 8.827533 8.313295 8.262713 11 12 13 14 15 11 C 0.000000 12 O 6.306708 0.000000 13 O 6.560043 2.707010 0.000000 14 O 5.045235 6.084286 4.229475 0.000000 15 C 1.534906 7.815400 7.858923 5.661262 0.000000 16 O 1.430603 6.041232 6.230251 4.605166 2.407564 17 C 2.534192 8.672982 8.938007 6.731032 1.537125 18 O 2.412449 8.375927 8.489925 6.510914 1.428593 19 C 2.371435 6.938895 7.395038 5.799696 2.853819 20 C 2.921709 8.375563 8.625469 6.408528 2.524357 21 O 3.779574 10.015315 10.093296 7.458508 2.423812 22 O 3.583670 7.009038 7.387370 5.833749 4.115805 23 O 4.171751 9.322311 9.788338 7.717520 3.753454 24 H 4.041617 4.596347 4.315037 4.639672 5.067987 25 H 5.683448 2.643200 2.652071 5.247429 7.002821 26 H 3.640023 4.104110 3.342809 2.511487 4.818487 27 H 2.147909 6.240978 6.153023 4.891936 2.716442 28 H 2.150675 5.859561 5.268658 3.222353 2.850366 29 H 4.331915 2.082587 3.360086 5.058760 5.851183 30 H 5.286657 3.619942 4.815701 6.777208 6.572489 31 H 5.698860 2.704747 2.078164 4.014946 7.039795 32 H 6.061443 4.993479 2.971085 2.093613 7.020230 33 H 6.206330 5.064921 2.630160 2.098649 7.119360 34 H 1.102374 6.219467 6.906842 5.971952 2.166820 35 H 6.413848 0.972546 3.499535 6.773959 7.928417 36 H 7.061889 2.136112 0.974482 5.178897 8.439482 37 H 5.926540 6.835322 4.736150 0.968578 6.415793 38 H 2.149930 8.081476 7.757851 5.016740 1.099838 39 H 2.805429 8.697776 9.276877 7.503092 2.151957 40 H 3.215968 9.218184 9.146888 6.807889 1.945016 41 H 2.601628 6.850066 7.696009 6.616414 3.228830 42 H 3.334244 8.644716 8.563305 5.880755 2.815473 43 H 4.199400 10.467800 10.668135 8.192633 2.832213 44 H 3.804626 6.228112 6.778054 5.763797 4.641752 45 H 4.636910 9.242592 9.703701 7.706702 4.430581 16 17 18 19 20 16 O 0.000000 17 C 2.861128 0.000000 18 O 3.652870 2.429766 0.000000 19 C 1.417604 2.488921 4.134052 0.000000 20 C 2.442233 1.523308 3.772813 1.533699 0.000000 21 O 4.127073 1.426458 2.901510 3.743797 2.409930 22 O 2.289785 3.692024 5.465508 1.396504 2.356442 23 O 3.672114 2.394760 4.808662 2.422689 1.415994 24 H 4.729452 6.462194 5.055678 6.058017 6.896384 25 H 5.912925 8.217636 7.235414 7.143892 8.316420 26 H 3.045113 5.761850 5.747148 4.257398 5.352321 27 H 3.329380 4.178665 2.572625 4.500343 4.922250 28 H 2.561232 4.214600 3.461891 3.931793 4.460434 29 H 3.982547 6.620303 6.542607 4.866450 6.295821 30 H 5.882251 7.672745 6.502824 6.918851 8.033047 31 H 4.986221 7.838729 7.940898 5.916336 7.243754 32 H 5.349751 7.942411 7.969116 6.414300 7.366500 33 H 5.890792 8.300961 7.793409 7.166007 8.040059 34 H 2.082912 2.804236 2.641825 2.619235 3.296394 35 H 6.314868 8.781158 8.358163 7.175122 8.602476 36 H 6.749650 9.474725 9.033492 7.846035 9.158545 37 H 5.485734 7.467054 7.238456 6.627976 7.132575 38 H 2.658202 2.148135 2.086759 3.255562 2.795416 39 H 3.290043 1.100319 2.621728 2.765590 2.136019 40 H 4.324043 2.731649 0.968704 4.745528 4.118229 41 H 2.064034 2.758773 4.261822 1.106503 2.164648 42 H 2.695987 2.154073 4.143049 2.140592 1.101375 43 H 4.770386 1.950556 2.851609 4.401669 3.174222 44 H 2.482170 4.405494 5.933926 1.931101 3.209882 45 H 3.853477 3.222173 5.602843 2.520350 1.924784 21 22 23 24 25 21 O 0.000000 22 O 4.754251 0.000000 23 O 2.881338 2.828549 0.000000 24 H 7.483608 6.858763 8.182154 0.000000 25 H 9.405037 7.599162 9.500968 2.453317 0.000000 26 H 6.874061 4.346711 6.570500 3.633520 3.893959 27 H 5.076119 5.613018 6.207369 2.494264 4.744288 28 H 5.119496 4.715366 5.855853 2.895162 4.672593 29 H 7.973376 5.040837 7.257444 3.798423 3.043133 30 H 8.896176 7.662681 9.078155 2.683108 2.313806 31 H 9.050866 5.649074 8.263117 4.887352 3.762974 32 H 8.874478 6.127552 8.536685 5.311258 4.926269 33 H 9.185660 7.195509 9.338482 4.394112 4.120557 34 H 4.133975 3.894653 4.296982 4.246918 5.747514 35 H 10.143161 7.378402 9.513145 4.592249 2.682103 36 H 10.692494 7.827649 10.261113 4.731513 2.655442 37 H 8.079710 6.594696 8.422873 5.402715 5.952567 38 H 2.613062 4.286609 4.113925 5.203117 7.163362 39 H 2.082262 4.037498 2.564914 6.651394 8.338811 40 H 2.707503 6.016252 5.099919 5.699861 7.969497 41 H 4.099798 2.071310 2.638291 6.183868 7.183062 42 H 2.616656 2.549683 2.089195 7.066126 8.503194 43 H 0.967622 5.509651 3.469434 7.758768 9.765557 44 H 5.580300 0.970542 3.681280 6.632717 7.077332 45 H 3.754748 2.408111 0.971442 8.532276 9.649919 26 27 28 29 30 26 H 0.000000 27 H 3.972224 0.000000 28 H 2.576104 1.788515 0.000000 29 H 2.647785 4.686504 4.212311 0.000000 30 H 5.024478 4.340134 5.043399 3.506196 0.000000 31 H 2.387390 6.000655 4.878481 2.422681 5.324124 32 H 2.549580 6.141149 4.581638 4.459598 6.784533 33 H 3.034530 5.657582 4.347816 4.784085 6.148407 34 H 4.264861 2.529901 3.048703 4.282516 4.934785 35 H 4.715659 6.253654 6.148245 2.413398 3.056176 36 H 4.031736 6.684039 5.964898 3.389075 4.682882 37 H 3.446948 5.696780 4.062096 5.956203 7.604811 38 H 4.651559 2.979203 2.608781 6.160715 7.058359 39 H 6.245698 4.421612 4.780300 6.672428 7.505355 40 H 6.363225 3.233025 3.965685 7.393148 7.336859 41 H 4.794929 4.681676 4.476298 4.812186 6.639910 42 H 5.224716 5.149326 4.373481 6.600803 8.490784 43 H 7.536060 5.292472 5.635121 8.451865 9.053092 44 H 3.986814 5.716441 4.810218 4.337620 7.199733 45 H 6.532259 6.738500 6.186269 7.218194 9.373729 31 32 33 34 35 31 H 0.000000 32 H 2.546294 0.000000 33 H 3.365579 1.779524 0.000000 34 H 6.040720 6.787648 6.921587 0.000000 35 H 3.617364 5.860237 5.798224 6.175053 0.000000 36 H 2.408144 3.836632 3.595732 7.276306 2.901514 37 H 4.686020 2.396751 2.292396 6.886499 7.560908 38 H 6.988465 6.577261 6.667070 3.063290 8.304647 39 H 8.173363 8.577992 8.914082 2.626162 8.695381 40 H 8.640017 8.430862 8.214464 3.575006 9.235664 41 H 6.239972 7.099954 7.786765 2.359185 6.951832 42 H 7.199661 6.959022 7.681033 3.983652 8.975371 43 H 9.706319 9.632293 9.840899 4.369327 10.514544 44 H 4.948993 5.751290 6.881563 4.003397 6.613926 45 H 8.040009 8.339915 9.309402 4.802196 9.497889 36 37 38 39 40 36 H 0.000000 37 H 5.704881 0.000000 38 H 8.438395 5.672592 0.000000 39 H 9.720645 8.297852 3.048766 0.000000 40 H 9.747247 7.444199 2.199937 3.090223 0.000000 41 H 8.030951 7.494276 3.912776 2.577035 4.987621 42 H 9.184866 6.504943 2.638023 3.048830 4.323064 43 H 11.233152 8.831596 3.210940 2.154286 2.580272 44 H 7.138104 6.563070 4.869057 4.636368 6.579484 45 H 10.161025 8.390015 4.691427 3.439859 5.928762 41 42 43 44 45 41 H 0.000000 42 H 3.057531 0.000000 43 H 4.561485 3.543372 0.000000 44 H 2.299207 3.459923 6.289775 0.000000 45 H 2.821325 2.329465 4.409683 3.246867 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962956 -1.170917 -0.867961 2 8 0 2.281324 0.078242 -1.443885 3 8 0 0.717265 -1.185368 -0.224434 4 6 0 3.044803 -1.537724 0.160987 5 6 0 2.344506 1.167928 -0.504473 6 6 0 -0.384143 -0.906284 -1.088889 7 6 0 3.131800 -0.459440 1.237557 8 8 0 2.829928 -2.765560 0.849644 9 6 0 3.377974 0.913193 0.597885 10 6 0 2.644132 2.421221 -1.310145 11 6 0 -1.628259 -0.779628 -0.230955 12 8 0 4.224895 -0.721579 2.116764 13 8 0 4.687873 0.969457 0.054252 14 8 0 1.489696 2.727850 -2.083077 15 6 0 -2.914429 -0.679837 -1.062667 16 8 0 -1.497783 0.413013 0.548282 17 6 0 -4.137269 -0.429289 -0.165648 18 8 0 -3.087640 -1.893574 -1.795959 19 6 0 -2.559707 0.582869 1.471900 20 6 0 -3.906180 0.759018 0.759009 21 8 0 -5.285941 -0.186625 -0.975863 22 8 0 -2.334743 1.745973 2.211362 23 8 0 -4.959426 0.822052 1.703329 24 1 0 1.967393 -1.872698 -1.717948 25 1 0 4.000099 -1.554512 -0.381675 26 1 0 1.361268 1.287266 -0.029839 27 1 0 -0.520680 -1.723584 -1.810742 28 1 0 -0.213565 0.029508 -1.634288 29 1 0 2.185995 -0.444846 1.795095 30 1 0 2.886705 -3.493930 0.212217 31 1 0 3.251353 1.689507 1.372092 32 1 0 2.892414 3.239904 -0.615632 33 1 0 3.523487 2.230733 -1.938518 34 1 0 -1.688513 -1.657915 0.432526 35 1 0 4.200495 -1.678248 2.290068 36 1 0 5.249080 0.518524 0.711002 37 1 0 1.727819 3.434355 -2.701374 38 1 0 -2.815818 0.174845 -1.747822 39 1 0 -4.292749 -1.320447 0.460741 40 1 0 -3.669441 -1.690166 -2.543302 41 1 0 -2.612480 -0.305023 2.130089 42 1 0 -3.845254 1.680163 0.158338 43 1 0 -5.723372 -1.036789 -1.124757 44 1 0 -1.512187 1.627899 2.712771 45 1 0 -4.732733 1.547741 2.308048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4138162 0.1272497 0.1241274 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2274.7295326262 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87132630 A.U. after 12 cycles Convg = 0.3867D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000752536 RMS 0.000198589 Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00210 0.00233 0.00317 0.00494 0.00504 Eigenvalues --- 0.00547 0.00662 0.01065 0.01186 0.01231 Eigenvalues --- 0.01259 0.01316 0.01325 0.01340 0.01354 Eigenvalues --- 0.01373 0.01378 0.01478 0.02804 0.02875 Eigenvalues --- 0.03076 0.03258 0.04327 0.04347 0.04561 Eigenvalues --- 0.04672 0.04738 0.04804 0.04863 0.04901 Eigenvalues --- 0.05186 0.05285 0.05299 0.05362 0.05474 Eigenvalues --- 0.05657 0.05832 0.05940 0.06023 0.06051 Eigenvalues --- 0.06312 0.06477 0.06540 0.06768 0.06822 Eigenvalues --- 0.06955 0.07032 0.07423 0.07856 0.08021 Eigenvalues --- 0.09057 0.09088 0.10053 0.10918 0.11071 Eigenvalues --- 0.11176 0.11273 0.12445 0.13584 0.13675 Eigenvalues --- 0.13935 0.14275 0.15672 0.15890 0.16000 Eigenvalues --- 0.16001 0.16005 0.16020 0.16134 0.16315 Eigenvalues --- 0.16511 0.16787 0.17320 0.17423 0.18535 Eigenvalues --- 0.18694 0.19299 0.19628 0.19956 0.20338 Eigenvalues --- 0.22020 0.22214 0.25386 0.25690 0.25947 Eigenvalues --- 0.26807 0.26833 0.27018 0.27202 0.27753 Eigenvalues --- 0.27821 0.28286 0.30373 0.34036 0.34087 Eigenvalues --- 0.34211 0.34261 0.34300 0.34324 0.34345 Eigenvalues --- 0.34372 0.34382 0.34393 0.34428 0.34439 Eigenvalues --- 0.34521 0.34691 0.37330 0.37495 0.37785 Eigenvalues --- 0.38825 0.38969 0.40210 0.41149 0.41307 Eigenvalues --- 0.41400 0.41465 0.41669 0.41778 0.42036 Eigenvalues --- 0.43461 0.51075 0.51230 0.51261 0.51323 Eigenvalues --- 0.51365 0.51400 0.51486 0.517121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.348 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.13900 0.16166 -0.24292 -0.09003 0.03230 Cosine: 0.893 > 0.500 Length: 0.918 GDIIS step was calculated using 5 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03923988 RMS(Int)= 0.00094682 Iteration 2 RMS(Cart)= 0.00109524 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00002169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66809 -0.00049 0.00113 -0.00048 0.00066 2.66875 R2 2.64972 -0.00005 -0.00008 0.00041 0.00033 2.65005 R3 2.90531 -0.00034 0.00112 -0.00218 -0.00106 2.90425 R4 2.08298 -0.00004 -0.00027 -0.00065 -0.00092 2.08207 R5 2.72140 -0.00050 0.00042 -0.00076 -0.00035 2.72105 R6 2.69792 -0.00017 0.00052 0.00021 0.00073 2.69866 R7 2.88409 -0.00018 0.00135 -0.00017 0.00120 2.88529 R8 2.69112 0.00042 -0.00033 0.00096 0.00062 2.69174 R9 2.07642 -0.00007 0.00004 0.00001 0.00005 2.07648 R10 2.89575 0.00014 0.00035 0.00164 0.00198 2.89773 R11 2.87190 -0.00034 0.00103 -0.00069 0.00033 2.87224 R12 2.07550 0.00015 -0.00019 0.00031 0.00012 2.07562 R13 2.86586 0.00031 0.00004 0.00072 0.00076 2.86662 R14 2.07672 -0.00018 0.00017 -0.00034 -0.00017 2.07654 R15 2.07204 -0.00001 -0.00020 -0.00039 -0.00058 2.07146 R16 2.89930 -0.00075 0.00104 -0.00118 -0.00015 2.89915 R17 2.69680 -0.00030 0.00064 -0.00023 0.00041 2.69722 R18 2.07492 0.00017 -0.00043 0.00030 -0.00014 2.07479 R19 1.83222 -0.00007 0.00008 0.00022 0.00030 1.83251 R20 2.68217 0.00051 -0.00085 0.00064 -0.00020 2.68197 R21 2.08564 -0.00015 0.00026 -0.00036 -0.00011 2.08553 R22 2.68857 0.00021 -0.00052 -0.00002 -0.00054 2.68803 R23 2.08233 0.00001 0.00005 -0.00012 -0.00007 2.08226 R24 2.07389 0.00000 0.00006 -0.00007 -0.00001 2.07388 R25 2.90055 -0.00040 0.00009 -0.00180 -0.00174 2.89881 R26 2.70345 -0.00037 0.00133 0.00010 0.00145 2.70489 R27 2.08318 0.00020 -0.00034 0.00015 -0.00019 2.08300 R28 1.83785 -0.00006 0.00050 0.00048 0.00098 1.83882 R29 1.84150 -0.00024 0.00075 0.00031 0.00106 1.84256 R30 1.83035 -0.00008 0.00008 0.00008 0.00016 1.83050 R31 2.90475 -0.00035 0.00051 -0.00153 -0.00105 2.90370 R32 2.69965 -0.00058 0.00030 -0.00127 -0.00097 2.69868 R33 2.07839 0.00006 -0.00014 -0.00006 -0.00020 2.07819 R34 2.67888 -0.00036 0.00048 0.00063 0.00114 2.68002 R35 2.87864 0.00010 -0.00006 0.00039 0.00032 2.87896 R36 2.69561 0.00025 0.00138 0.00228 0.00366 2.69928 R37 2.07930 -0.00013 -0.00049 -0.00125 -0.00175 2.07755 R38 1.83059 0.00031 -0.00024 0.00048 0.00023 1.83082 R39 2.89827 -0.00032 0.00022 -0.00047 -0.00022 2.89805 R40 2.63901 0.00019 -0.00011 0.00079 0.00068 2.63969 R41 2.09099 -0.00010 0.00009 -0.00052 -0.00043 2.09056 R42 2.67584 0.00039 -0.00037 0.00105 0.00068 2.67652 R43 2.08130 -0.00006 0.00009 -0.00022 -0.00013 2.08117 R44 1.82854 0.00013 -0.00072 -0.00044 -0.00116 1.82739 R45 1.83406 0.00002 0.00007 0.00027 0.00034 1.83440 R46 1.83576 0.00001 0.00007 0.00022 0.00030 1.83606 A1 1.97867 0.00014 -0.00016 0.00229 0.00213 1.98080 A2 1.90225 0.00018 0.00000 -0.00092 -0.00089 1.90136 A3 1.82124 -0.00018 -0.00103 0.00051 -0.00056 1.82068 A4 1.89181 -0.00002 0.00069 -0.00001 0.00068 1.89249 A5 1.92935 -0.00012 0.00097 0.00017 0.00116 1.93051 A6 1.94052 0.00001 -0.00056 -0.00212 -0.00270 1.93781 A7 1.99683 -0.00019 0.00171 -0.00027 0.00150 1.99833 A8 1.98828 0.00011 0.00036 0.00114 0.00150 1.98978 A9 1.92159 -0.00029 0.00356 -0.00172 0.00189 1.92348 A10 2.00775 -0.00020 0.00153 -0.00228 -0.00076 2.00698 A11 1.85969 0.00016 -0.00178 0.00127 -0.00051 1.85918 A12 1.85110 0.00028 -0.00098 0.00288 0.00183 1.85293 A13 1.88558 0.00009 -0.00128 0.00161 0.00033 1.88591 A14 1.93567 -0.00004 -0.00110 -0.00161 -0.00270 1.93297 A15 1.95312 0.00008 0.00074 0.00090 0.00167 1.95479 A16 1.86172 -0.00018 -0.00019 -0.00106 -0.00125 1.86047 A17 1.90164 0.00012 -0.00120 0.00196 0.00075 1.90239 A18 1.96654 0.00009 -0.00083 -0.00124 -0.00209 1.96445 A19 1.88699 -0.00024 0.00126 -0.00124 0.00001 1.88700 A20 1.89230 0.00014 0.00015 0.00082 0.00098 1.89328 A21 1.88249 -0.00003 0.00069 0.00083 0.00152 1.88401 A22 1.92644 -0.00003 0.00028 -0.00120 -0.00093 1.92551 A23 1.92623 0.00008 -0.00186 0.00143 -0.00042 1.92581 A24 1.90899 -0.00025 0.00029 -0.00391 -0.00362 1.90536 A25 1.91531 0.00034 -0.00100 0.00206 0.00106 1.91637 A26 1.90426 -0.00010 0.00158 0.00075 0.00233 1.90659 A27 1.92532 0.00010 0.00104 -0.00018 0.00090 1.92622 A28 1.92673 0.00008 -0.00232 -0.00223 -0.00457 1.92216 A29 1.89491 -0.00006 0.00118 0.00207 0.00324 1.89816 A30 1.87371 -0.00042 0.00215 -0.00061 0.00154 1.87525 A31 1.91562 0.00004 -0.00037 0.00068 0.00029 1.91590 A32 1.92773 0.00025 -0.00170 0.00024 -0.00146 1.92627 A33 1.89753 -0.00009 -0.00024 -0.00160 -0.00184 1.89569 A34 1.91819 -0.00014 -0.00003 0.00047 0.00045 1.91863 A35 1.91803 0.00011 0.00272 0.00203 0.00476 1.92279 A36 1.88634 0.00004 -0.00176 -0.00054 -0.00231 1.88402 A37 1.92116 0.00007 -0.00087 0.00043 -0.00046 1.92070 A38 1.89486 0.00005 0.00070 0.00115 0.00185 1.89671 A39 1.92482 -0.00013 -0.00081 -0.00357 -0.00436 1.92046 A40 1.88154 0.00015 0.00124 0.00208 0.00332 1.88486 A41 1.89968 -0.00035 0.00071 -0.00206 -0.00135 1.89833 A42 1.89481 0.00013 -0.00079 0.00157 0.00078 1.89559 A43 1.94455 -0.00003 -0.00013 -0.00180 -0.00193 1.94262 A44 1.95682 -0.00002 -0.00047 -0.00073 -0.00119 1.95563 A45 1.88525 0.00010 -0.00055 0.00095 0.00041 1.88566 A46 1.96742 -0.00055 0.00074 -0.00302 -0.00223 1.96519 A47 1.87858 0.00028 -0.00026 0.00332 0.00308 1.88166 A48 1.89524 0.00024 -0.00113 0.00033 -0.00081 1.89443 A49 1.89375 0.00009 0.00147 0.00053 0.00193 1.89568 A50 1.90936 -0.00002 0.00044 -0.00071 -0.00027 1.90909 A51 1.91915 -0.00003 -0.00132 -0.00039 -0.00170 1.91745 A52 1.84549 -0.00031 -0.00124 -0.00416 -0.00540 1.84010 A53 1.82866 0.00040 -0.00159 0.00104 -0.00056 1.82811 A54 1.88023 -0.00005 -0.00005 -0.00158 -0.00163 1.87860 A55 1.94014 -0.00004 0.00303 0.00066 0.00358 1.94371 A56 1.90128 -0.00026 0.00047 -0.00057 -0.00002 1.90126 A57 1.88910 0.00011 0.00068 0.00288 0.00359 1.89269 A58 1.91939 0.00028 -0.00299 0.00155 -0.00141 1.91798 A59 1.88410 0.00003 -0.00178 -0.00251 -0.00429 1.87981 A60 1.92979 -0.00012 0.00068 -0.00203 -0.00141 1.92838 A61 1.96758 -0.00004 0.00049 -0.00053 -0.00007 1.96751 A62 1.93981 -0.00009 0.00339 0.00034 0.00363 1.94344 A63 1.91440 -0.00018 -0.00385 -0.00438 -0.00821 1.90619 A64 1.88874 0.00014 -0.00085 0.00067 -0.00019 1.88855 A65 1.91158 0.00028 0.00081 0.00302 0.00392 1.91550 A66 1.88355 -0.00005 -0.00022 0.00202 0.00182 1.88536 A67 1.92553 -0.00010 0.00080 -0.00163 -0.00089 1.92464 A68 1.86546 -0.00070 0.00044 -0.00469 -0.00426 1.86121 A69 1.94827 -0.00000 -0.00108 0.00027 -0.00082 1.94744 A70 1.90087 -0.00013 0.00056 -0.00037 0.00020 1.90107 A71 1.90407 -0.00000 0.00025 -0.00074 -0.00048 1.90359 A72 1.86700 0.00006 0.00018 0.00144 0.00163 1.86863 A73 1.90369 0.00008 0.00029 0.00138 0.00166 1.90535 A74 1.94017 0.00000 -0.00023 -0.00198 -0.00221 1.93796 A75 1.90259 -0.00010 0.00100 0.00019 0.00111 1.90370 A76 1.90360 0.00004 -0.00053 -0.00044 -0.00095 1.90265 A77 1.90686 0.00004 -0.00035 0.00030 -0.00004 1.90682 A78 1.92639 -0.00002 0.00094 0.00125 0.00221 1.92860 A79 1.87653 0.00009 -0.00093 0.00102 0.00012 1.87665 A80 1.94726 -0.00005 -0.00011 -0.00226 -0.00238 1.94488 A81 1.87755 -0.00029 0.00308 0.00107 0.00414 1.88170 A82 1.88469 -0.00016 0.00024 -0.00211 -0.00187 1.88282 A83 1.84920 -0.00004 0.00038 -0.00025 0.00012 1.84932 D1 1.04917 0.00001 0.00498 -0.00201 0.00297 1.05214 D2 -1.05939 -0.00019 0.00420 -0.00285 0.00133 -1.05806 D3 -3.13369 -0.00018 0.00542 -0.00022 0.00519 -3.12850 D4 1.06466 -0.00022 -0.00645 -0.01418 -0.02066 1.04400 D5 -3.10409 0.00009 -0.00606 -0.01387 -0.01991 -3.12400 D6 -0.97318 0.00001 -0.00571 -0.01640 -0.02210 -0.99527 D7 1.02358 0.00023 -0.00673 0.00593 -0.00080 1.02278 D8 3.11341 0.00024 -0.00437 0.00682 0.00247 3.11588 D9 -1.01700 0.00018 -0.00609 0.00420 -0.00189 -1.01889 D10 -1.13738 -0.00005 -0.00700 0.00370 -0.00330 -1.14069 D11 0.95245 -0.00003 -0.00464 0.00459 -0.00003 0.95242 D12 3.10522 -0.00010 -0.00636 0.00197 -0.00439 3.10082 D13 3.02173 0.00012 -0.00831 0.00482 -0.00348 3.01825 D14 -1.17163 0.00013 -0.00595 0.00572 -0.00021 -1.17184 D15 0.98115 0.00006 -0.00768 0.00309 -0.00458 0.97657 D16 1.01938 -0.00007 0.00049 -0.00313 -0.00264 1.01675 D17 -3.10571 -0.00003 -0.00021 -0.00483 -0.00504 -3.11075 D18 -1.06634 0.00010 -0.00075 -0.00344 -0.00418 -1.07053 D19 -3.01626 -0.00030 0.02403 0.01698 0.04101 -2.97525 D20 1.18229 0.00003 0.02311 0.02192 0.04502 1.22731 D21 -0.92407 0.00014 0.02216 0.02083 0.04299 -0.88108 D22 -0.96860 -0.00020 0.00532 -0.00385 0.00147 -0.96713 D23 -3.03659 0.00020 0.00345 -0.00160 0.00185 -3.03475 D24 1.13112 -0.00013 0.00623 -0.00184 0.00440 1.13553 D25 3.13209 0.00004 0.00194 -0.00188 0.00005 3.13214 D26 1.06409 0.00044 0.00006 0.00037 0.00043 1.06452 D27 -1.05138 0.00011 0.00284 0.00013 0.00299 -1.04839 D28 1.05579 -0.00011 0.00442 -0.00235 0.00207 1.05786 D29 -1.01221 0.00029 0.00255 -0.00010 0.00245 -1.00976 D30 -3.12768 -0.00004 0.00533 -0.00034 0.00501 -3.12267 D31 1.14380 0.00027 0.01605 0.03159 0.04761 1.19141 D32 -3.01101 -0.00002 0.02079 0.03007 0.05087 -2.96013 D33 -0.96800 0.00023 0.01810 0.03281 0.05092 -0.91708 D34 -0.90472 -0.00001 -0.00015 0.00490 0.00474 -0.89998 D35 1.21204 0.00006 0.00050 0.00703 0.00754 1.21958 D36 -2.96985 -0.00001 0.00006 0.00356 0.00362 -2.96623 D37 -3.00264 0.00010 0.00014 0.00650 0.00664 -2.99600 D38 -0.88588 0.00017 0.00080 0.00863 0.00944 -0.87644 D39 1.21542 0.00010 0.00036 0.00516 0.00552 1.22094 D40 1.18960 0.00003 -0.00037 0.00706 0.00670 1.19629 D41 -2.97683 0.00010 0.00028 0.00920 0.00949 -2.96733 D42 -0.87552 0.00003 -0.00016 0.00573 0.00557 -0.86995 D43 1.21863 0.00018 -0.01074 0.00506 -0.00570 1.21293 D44 -2.95299 0.00004 -0.00977 0.00292 -0.00686 -2.95984 D45 -0.90490 0.00004 -0.01046 0.00379 -0.00669 -0.91159 D46 -2.91481 0.00022 -0.01047 0.00467 -0.00578 -2.92059 D47 -0.80323 0.00007 -0.00949 0.00254 -0.00694 -0.81017 D48 1.24485 0.00007 -0.01019 0.00340 -0.00677 1.23808 D49 -0.82693 0.00007 -0.00931 0.00290 -0.00641 -0.83334 D50 1.28464 -0.00008 -0.00834 0.00077 -0.00756 1.27707 D51 -2.95046 -0.00008 -0.00903 0.00163 -0.00740 -2.95786 D52 -2.99717 0.00026 -0.00818 -0.00511 -0.01332 -3.01048 D53 1.19832 0.00029 -0.01027 -0.00615 -0.01640 1.18192 D54 -0.87862 0.00004 -0.00792 -0.00774 -0.01566 -0.89429 D55 -0.90150 0.00006 -0.00728 -0.00832 -0.01562 -0.91712 D56 -2.98919 0.00009 -0.00937 -0.00936 -0.01870 -3.00789 D57 1.21704 -0.00016 -0.00702 -0.01094 -0.01796 1.19908 D58 1.18694 -0.00001 -0.00578 -0.00854 -0.01434 1.17260 D59 -0.90075 0.00002 -0.00787 -0.00958 -0.01743 -0.91818 D60 -2.97770 -0.00024 -0.00552 -0.01117 -0.01669 -2.99439 D61 0.90217 0.00010 -0.00324 -0.00160 -0.00482 0.89736 D62 -1.21271 0.00001 -0.00605 -0.00470 -0.01074 -1.22345 D63 2.96203 0.00010 -0.00497 -0.00131 -0.00626 2.95576 D64 3.00233 0.00001 -0.00414 -0.00478 -0.00890 2.99343 D65 0.88745 -0.00009 -0.00694 -0.00788 -0.01482 0.87263 D66 -1.22100 0.00001 -0.00587 -0.00449 -0.01035 -1.23135 D67 -1.18505 0.00009 -0.00511 -0.00447 -0.00957 -1.19463 D68 2.98324 -0.00001 -0.00792 -0.00757 -0.01549 2.96775 D69 0.87480 0.00008 -0.00684 -0.00418 -0.01102 0.86378 D70 -0.74163 -0.00013 0.01771 0.00444 0.02214 -0.71949 D71 -2.84089 -0.00004 0.01644 0.00632 0.02275 -2.81814 D72 1.35422 0.00002 0.01655 0.00573 0.02230 1.37652 D73 -2.82266 -0.00015 0.01249 -0.00980 0.00269 -2.81997 D74 -0.70768 -0.00021 0.01366 -0.00763 0.00603 -0.70164 D75 1.38268 -0.00019 0.01347 -0.00819 0.00529 1.38797 D76 -2.98164 -0.00007 0.01354 0.02188 0.03543 -2.94621 D77 1.21826 0.00028 0.01198 0.02416 0.03614 1.25440 D78 -0.89706 0.00018 0.01309 0.02473 0.03783 -0.85924 D79 -3.05458 -0.00015 0.00803 -0.00257 0.00546 -3.04913 D80 1.11092 -0.00030 0.00951 -0.00456 0.00495 1.11587 D81 -0.98823 -0.00007 0.00802 -0.00347 0.00454 -0.98369 D82 -0.97569 -0.00008 0.00912 0.00007 0.00921 -0.96648 D83 -3.09337 -0.00023 0.01060 -0.00192 0.00870 -3.08467 D84 1.09066 0.00000 0.00911 -0.00083 0.00829 1.09895 D85 1.11809 -0.00007 0.00865 -0.00051 0.00814 1.12624 D86 -0.99958 -0.00022 0.01013 -0.00249 0.00763 -0.99195 D87 -3.09874 0.00001 0.00864 -0.00141 0.00722 -3.09152 D88 -3.06002 -0.00039 0.00009 -0.00168 -0.00160 -3.06162 D89 1.08923 0.00005 -0.00151 -0.00033 -0.00188 1.08734 D90 -0.99844 0.00004 -0.00216 0.00044 -0.00172 -1.00016 D91 0.90752 0.00006 -0.01069 -0.00097 -0.01170 0.89582 D92 3.02396 0.00023 -0.00998 0.00011 -0.00992 3.01404 D93 -1.15774 0.00008 -0.01187 -0.00405 -0.01593 -1.17367 D94 3.01457 -0.00011 -0.01008 -0.00022 -0.01033 3.00424 D95 -1.15217 0.00007 -0.00937 0.00087 -0.00855 -1.16073 D96 0.94930 -0.00008 -0.01126 -0.00330 -0.01456 0.93474 D97 -1.16184 -0.00007 -0.01219 -0.00332 -0.01549 -1.17733 D98 0.95460 0.00010 -0.01148 -0.00223 -0.01371 0.94089 D99 3.05608 -0.00004 -0.01337 -0.00640 -0.01972 3.03636 D100 -2.76210 -0.00040 0.00614 -0.03702 -0.03092 -2.79302 D101 1.39080 -0.00036 0.00396 -0.03845 -0.03445 1.35635 D102 -0.68823 -0.00050 0.00766 -0.03505 -0.02739 -0.71561 D103 -1.11170 -0.00008 -0.00306 0.00066 -0.00239 -1.11409 D104 3.11394 -0.00007 -0.00299 -0.00105 -0.00403 3.10991 D105 0.99341 0.00001 -0.00321 0.00206 -0.00115 0.99226 D106 -0.87774 -0.00010 0.00599 0.00132 0.00734 -0.87041 D107 -2.98221 -0.00004 0.00456 -0.00004 0.00454 -2.97767 D108 1.16831 -0.00003 0.00525 0.00283 0.00809 1.17640 D109 -2.99584 -0.00001 0.00806 0.00458 0.01264 -2.98319 D110 1.18288 0.00006 0.00664 0.00321 0.00985 1.19273 D111 -0.94978 0.00006 0.00733 0.00608 0.01340 -0.93638 D112 1.19065 -0.00002 0.00676 0.00359 0.01034 1.20100 D113 -0.91381 0.00005 0.00533 0.00222 0.00755 -0.90627 D114 -3.04647 0.00005 0.00602 0.00509 0.01110 -3.03538 D115 1.59854 0.00057 0.03780 0.08009 0.11794 1.71648 D116 -2.55129 0.00053 0.04008 0.07964 0.11967 -2.43162 D117 -0.48044 0.00058 0.04079 0.08299 0.12378 -0.35666 D118 0.97203 0.00012 0.00029 -0.00092 -0.00064 0.97138 D119 3.06245 0.00009 0.00083 -0.00058 0.00024 3.06269 D120 -1.09316 0.00007 0.00068 -0.00195 -0.00127 -1.09443 D121 3.04980 -0.00001 0.00047 -0.00031 0.00015 3.04994 D122 -1.14297 -0.00003 0.00101 0.00002 0.00103 -1.14194 D123 0.98461 -0.00005 0.00085 -0.00134 -0.00048 0.98413 D124 -1.13330 0.00007 0.00046 -0.00108 -0.00062 -1.13393 D125 0.95711 0.00005 0.00100 -0.00075 0.00026 0.95737 D126 3.08469 0.00003 0.00085 -0.00211 -0.00125 3.08344 D127 -1.09402 -0.00000 0.00124 0.00142 0.00266 -1.09137 D128 3.08097 0.00004 0.00212 0.00047 0.00258 3.08355 D129 1.00436 -0.00009 0.00179 -0.00097 0.00082 1.00518 D130 3.06709 -0.00000 -0.00326 0.00142 -0.00186 3.06523 D131 0.97729 0.00011 -0.00473 0.00071 -0.00399 0.97330 D132 -1.10798 0.00004 -0.00411 0.00006 -0.00406 -1.11203 Item Value Threshold Converged? Maximum Force 0.000753 0.002500 YES RMS Force 0.000199 0.001667 YES Maximum Displacement 0.175118 0.010000 NO RMS Displacement 0.039512 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412243 0.000000 3 O 1.402344 2.353692 0.000000 4 C 1.536865 2.401106 2.385657 0.000000 5 C 2.398771 1.439920 2.880317 2.872596 0.000000 6 C 2.373907 2.857250 1.428067 3.705181 3.466014 7 C 2.512813 2.864740 2.919176 1.526828 2.511730 8 O 2.498129 3.693733 2.848201 1.424409 4.189510 9 C 2.917171 2.465573 3.492308 2.512994 1.533412 10 C 3.683075 2.373567 4.237358 4.239737 1.519922 11 C 3.667600 4.161797 2.382325 4.749890 4.395598 12 O 3.770494 4.133294 4.245952 2.422498 3.740188 13 O 3.596418 2.982944 4.536867 3.006648 2.422024 14 O 4.113653 2.836651 4.412828 5.064639 2.381030 15 C 4.905118 5.236917 3.761737 6.144633 5.551626 16 O 4.040126 4.244302 2.834429 4.929852 3.992419 17 C 6.184633 6.530586 4.917740 7.276440 6.621932 18 O 5.204568 5.725848 4.183258 6.471536 6.340936 19 C 5.369820 5.633858 4.091386 6.110522 5.254049 20 C 6.374379 6.556661 5.110652 7.325631 6.312760 21 O 7.306207 7.537435 6.128952 8.510579 7.684891 22 O 6.009809 6.069082 4.877794 6.582862 5.362717 23 O 7.638929 7.887234 6.325434 8.472994 7.563656 24 H 1.101782 1.994471 2.065972 2.188856 3.295507 25 H 2.128363 2.596958 3.307137 1.098823 3.188422 26 H 2.669954 2.075942 2.572109 3.297276 1.098371 27 H 2.734848 3.370521 2.082533 4.097990 4.284276 28 H 2.585421 2.477794 2.080680 4.022269 3.000480 29 H 2.776341 3.288312 2.615978 2.148184 2.819195 30 H 2.741650 3.993583 3.229065 1.962434 4.755857 31 H 3.855744 3.386326 4.154768 3.454617 2.147608 32 H 4.515000 3.324018 4.951619 4.841613 2.145202 33 H 3.893716 2.536289 4.748264 4.335300 2.139891 34 H 3.920613 4.717052 2.546504 4.761660 4.992784 35 H 3.889330 4.536668 4.320404 2.409091 4.393357 36 H 4.026118 3.702836 4.938061 3.069541 3.218528 37 H 4.950907 3.610253 5.342939 5.873483 3.215003 38 H 5.030630 5.067751 4.078535 6.385108 5.340020 39 H 6.416927 6.973536 5.077355 7.374733 7.114994 40 H 5.930775 6.313602 5.003647 7.274889 6.945937 41 H 5.533899 6.046148 4.176056 6.108779 5.756411 42 H 6.527228 6.473958 5.397427 7.571462 6.154014 43 H 7.753087 8.112518 6.558354 8.936931 8.366573 44 H 5.688376 5.788995 4.629519 6.055213 4.973833 45 H 7.877354 8.041603 6.602732 8.613953 7.545807 6 7 8 9 10 6 C 0.000000 7 C 4.236923 0.000000 8 O 4.195673 2.360317 0.000000 9 C 4.498442 1.534165 3.730104 0.000000 10 C 4.494703 3.875924 5.620559 2.539579 0.000000 11 C 1.516951 4.975858 5.015684 5.316591 5.405940 12 O 5.615438 1.427307 2.778471 2.388244 4.910157 13 O 5.528121 2.420891 4.252406 1.419237 2.853359 14 O 4.202995 4.891407 6.372808 3.750198 1.422445 15 C 2.538213 6.453283 6.426783 6.657145 6.309124 16 O 2.382916 4.714701 5.368345 4.836110 4.902073 17 C 3.894189 7.379565 7.450117 7.617146 7.365842 18 O 2.963319 7.069598 6.584158 7.426998 7.154311 19 C 3.678738 5.744634 6.375604 5.939887 6.108663 20 C 4.313369 7.112813 7.612669 7.209738 6.975091 21 O 4.946431 8.676149 8.738550 8.805023 8.251538 22 O 4.666311 5.904578 6.968865 5.899578 6.052367 23 O 5.634208 8.163868 8.636521 8.334976 8.241477 24 H 2.631216 3.476363 2.848527 3.888368 4.364319 25 H 4.489163 2.139756 2.084576 2.729716 4.297708 26 H 2.984205 2.796130 4.405463 2.145982 2.138866 27 H 1.098859 4.934263 4.420547 5.298542 5.250255 28 H 1.096169 4.425465 4.813871 4.304232 3.723169 29 H 3.893457 1.097930 2.591372 2.167665 4.256062 30 H 4.415814 3.210537 0.969725 4.449265 6.115206 31 H 5.086174 2.157738 4.508601 1.103616 2.845441 32 H 5.291073 4.144873 6.182568 2.668549 1.101883 33 H 5.078324 4.175828 5.758999 2.858019 1.097448 34 H 2.140015 5.034475 4.708079 5.670049 6.176416 35 H 5.742267 1.929530 2.253124 3.198600 5.663929 36 H 6.082282 2.387636 4.084397 1.915529 3.806828 37 H 5.078716 5.712692 7.219578 4.467688 1.948473 38 H 2.739741 6.656095 6.884743 6.611276 5.847261 39 H 4.232955 7.516976 7.336908 7.961734 8.022959 40 H 3.689833 7.888103 7.462119 8.133777 7.606550 41 H 3.963112 5.787499 6.124445 6.252363 6.795377 42 H 4.500021 7.316886 8.046093 7.182410 6.583855 43 H 5.395201 9.202228 9.038248 9.450679 9.014329 44 H 4.707881 5.226404 6.417284 5.283670 5.770648 45 H 6.042472 8.134119 8.832968 8.227052 8.167007 11 12 13 14 15 11 C 0.000000 12 O 6.295249 0.000000 13 O 6.536995 2.700579 0.000000 14 O 5.010782 6.087793 4.229963 0.000000 15 C 1.533986 7.800955 7.826641 5.599903 0.000000 16 O 1.431368 5.997930 6.170080 4.562764 2.409079 17 C 2.536077 8.655851 8.891391 6.652079 1.536571 18 O 2.411257 8.384799 8.489434 6.467547 1.428080 19 C 2.372523 6.895624 7.327533 5.745996 2.855258 20 C 2.923013 8.333285 8.551185 6.326594 2.527178 21 O 3.776867 9.990712 10.030942 7.349870 2.417891 22 O 3.585147 6.937117 7.290142 5.781045 4.119948 23 O 4.173836 9.285040 9.714393 7.635730 3.754513 24 H 4.059464 4.590836 4.324388 4.639639 5.090647 25 H 5.682250 2.638299 2.662664 5.243346 7.002931 26 H 3.595152 4.110599 3.345693 2.518830 4.758593 27 H 2.145538 6.252719 6.180066 4.902791 2.717039 28 H 2.151571 5.848653 5.255910 3.213603 2.841763 29 H 4.319970 2.081695 3.358677 5.072705 5.835778 30 H 5.353001 3.598040 4.807656 6.790500 6.650888 31 H 5.653685 2.712970 2.074938 4.017720 6.980399 32 H 6.010356 4.996027 2.969073 2.091983 6.945049 33 H 6.175340 5.056238 2.626510 2.097572 7.072235 34 H 1.102275 6.228153 6.904400 5.950132 2.165742 35 H 6.411367 0.973063 3.485146 6.769155 7.925864 36 H 7.039864 2.125342 0.975043 5.180118 8.410608 37 H 5.893545 6.832851 4.727496 0.968661 6.354926 38 H 2.151721 8.055726 7.711714 4.942595 1.099733 39 H 2.815286 8.709553 9.258856 7.444428 2.150653 40 H 3.217622 9.233235 9.156287 6.771453 1.941750 41 H 2.601534 6.827456 7.651019 6.576903 3.227458 42 H 3.337016 8.585418 8.469020 5.782714 2.822905 43 H 4.240272 10.491999 10.669796 8.145790 2.883308 44 H 3.802621 6.150338 6.682389 5.730853 4.642360 45 H 4.638694 9.191214 9.616010 7.628177 4.432952 16 17 18 19 20 16 O 0.000000 17 C 2.861460 0.000000 18 O 3.653345 2.427696 0.000000 19 C 1.418207 2.489953 4.131594 0.000000 20 C 2.441941 1.523480 3.772702 1.533581 0.000000 21 O 4.124246 1.428397 2.896815 3.747391 2.414959 22 O 2.290731 3.694021 5.465876 1.396863 2.358044 23 O 3.673736 2.394382 4.804728 2.424738 1.416355 24 H 4.726394 6.486823 5.100759 6.061330 6.905293 25 H 5.880431 8.217463 7.264061 7.116161 8.292151 26 H 2.977185 5.689452 5.707040 4.186890 5.268336 27 H 3.331680 4.179167 2.574199 4.500384 4.924425 28 H 2.573814 4.208056 3.452851 3.942465 4.462579 29 H 3.943859 6.600810 6.543393 4.826192 6.257282 30 H 5.915688 7.762798 6.606803 6.965345 8.095484 31 H 4.907424 7.762093 7.906245 5.825993 7.143041 32 H 5.273769 7.843686 7.919199 6.322729 7.250252 33 H 5.835270 8.236360 7.773727 7.101343 7.958749 34 H 2.082289 2.810483 2.636997 2.619427 3.299060 35 H 6.284931 8.784443 8.375857 7.152711 8.583208 36 H 6.688957 9.433196 9.036790 7.778510 9.087099 37 H 5.453032 7.390700 7.189834 6.585745 7.059920 38 H 2.666815 2.144357 2.085239 3.264560 2.802683 39 H 3.298917 1.099395 2.612585 2.773195 2.136843 40 H 4.326099 2.709968 0.968827 4.736652 4.105710 41 H 2.064035 2.761591 4.254341 1.106276 2.165608 42 H 2.696077 2.154143 4.149953 2.140526 1.101306 43 H 4.787664 1.954618 2.929241 4.391451 3.149459 44 H 2.480523 4.406022 5.930241 1.930299 3.210561 45 H 3.854949 3.222132 5.600115 2.521345 1.925294 21 22 23 24 25 21 O 0.000000 22 O 4.759666 0.000000 23 O 2.891463 2.832167 0.000000 24 H 7.499941 6.848052 8.195834 0.000000 25 H 9.396009 7.547296 9.482776 2.448078 0.000000 26 H 6.786645 4.270290 6.490598 3.637280 3.896545 27 H 5.070318 5.615616 6.207821 2.532414 4.769109 28 H 5.097766 4.731963 5.859340 2.882978 4.653318 29 H 7.948382 4.979958 7.222411 3.804465 3.045380 30 H 8.985681 7.680672 9.150473 2.700490 2.293503 31 H 8.959419 5.531723 8.162057 4.886885 3.766842 32 H 8.749876 6.019858 8.418143 5.309810 4.925167 33 H 9.097342 7.115178 9.256458 4.393452 4.113313 34 H 4.139468 3.893567 4.300893 4.277768 5.767445 35 H 10.140733 7.330021 9.503511 4.570994 2.656833 36 H 10.637655 7.727373 10.190264 4.738090 2.666178 37 H 7.969850 6.559037 8.350186 5.383450 5.931286 38 H 2.594822 4.300826 4.118764 5.212474 7.147671 39 H 2.082610 4.044322 2.562314 6.694960 8.366284 40 H 2.675656 6.012326 5.077447 5.760871 8.010586 41 H 4.108204 2.069906 2.642279 6.196723 7.173830 42 H 2.616297 2.551375 2.087802 7.066250 8.462937 43 H 0.967011 5.489303 3.407449 7.858209 9.830942 44 H 5.584102 0.970722 3.685777 6.614077 7.018735 45 H 3.764621 2.411227 0.971599 8.538168 9.619144 26 27 28 29 30 26 H 0.000000 27 H 3.973046 0.000000 28 H 2.565478 1.789669 0.000000 29 H 2.658458 4.696258 4.214892 0.000000 30 H 5.045056 4.402037 5.066148 3.518091 0.000000 31 H 2.384287 6.002986 4.862418 2.420758 5.324004 32 H 2.546357 6.146096 4.563428 4.463375 6.786208 33 H 3.036124 5.679621 4.331559 4.785436 6.142155 34 H 4.235805 2.519301 3.049664 4.284313 5.024344 35 H 4.719152 6.257886 6.131491 2.417520 3.015941 36 H 4.033742 6.708390 5.950997 3.382418 4.665971 37 H 3.457087 5.698381 4.047635 5.968643 7.599617 38 H 4.586397 2.983777 2.599304 6.140852 7.117745 39 H 6.195036 4.423814 4.781849 6.675636 7.623806 40 H 6.329682 3.254224 3.970785 7.398988 7.450237 41 H 4.742499 4.675817 4.485439 4.786556 6.702941 42 H 5.128684 5.157621 4.376794 6.551831 8.537703 43 H 7.497094 5.362129 5.678353 8.465776 9.215612 44 H 3.923851 5.713996 4.827297 4.270857 7.200175 45 H 6.450758 6.739878 6.194214 7.173280 9.429599 31 32 33 34 35 31 H 0.000000 32 H 2.546351 0.000000 33 H 3.362429 1.779751 0.000000 34 H 6.013245 6.753324 6.906981 0.000000 35 H 3.625394 5.857175 5.777918 6.195071 0.000000 36 H 2.406762 3.837103 3.592722 7.275348 2.884288 37 H 4.694046 2.407245 2.277820 6.864231 7.547163 38 H 6.921451 6.490906 6.606284 3.064082 8.288374 39 H 8.122906 8.504303 8.873356 2.642623 8.729479 40 H 8.609977 8.386245 8.206462 3.569001 9.258878 41 H 6.172102 7.030275 7.740506 2.358362 6.951256 42 H 7.081390 6.821464 7.581498 3.987079 8.938145 43 H 9.657398 9.560227 9.822923 4.408572 10.562266 44 H 4.837538 5.663550 6.811934 3.998030 6.558349 45 H 7.927915 8.216102 9.221455 4.804009 9.475023 36 37 38 39 40 36 H 0.000000 37 H 5.697811 0.000000 38 H 8.395813 5.599466 0.000000 39 H 9.708694 8.239784 3.044406 0.000000 40 H 9.760098 7.402143 2.202137 3.054502 0.000000 41 H 7.986105 7.463368 3.917888 2.588275 4.970870 42 H 9.093420 6.417925 2.651535 3.048635 4.322663 43 H 11.240160 8.782699 3.256030 2.136225 2.639075 44 H 7.036436 6.547490 4.880201 4.643548 6.573751 45 H 10.074443 8.323906 4.700421 3.438192 5.910855 41 42 43 44 45 41 H 0.000000 42 H 3.058075 0.000000 43 H 4.548642 3.526274 0.000000 44 H 2.296421 3.460751 6.273325 0.000000 45 H 2.822611 2.329474 4.349731 3.251457 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971010 -1.203559 -0.844986 2 8 0 2.258287 0.038512 -1.452572 3 8 0 0.725301 -1.236384 -0.201789 4 6 0 3.061609 -1.515771 0.191869 5 6 0 2.296072 1.153762 -0.542539 6 6 0 -0.382166 -0.982876 -1.067020 7 6 0 3.123969 -0.408601 1.241388 8 8 0 2.879064 -2.732596 0.909474 9 6 0 3.334127 0.953887 0.568247 10 6 0 2.571625 2.390259 -1.382365 11 6 0 -1.619469 -0.815068 -0.205590 12 8 0 4.227337 -0.626380 2.120226 13 8 0 4.645845 1.034662 0.032423 14 8 0 1.418220 2.650335 -2.173167 15 6 0 -2.906529 -0.720057 -1.034783 16 8 0 -1.469437 0.394235 0.545337 17 6 0 -4.123904 -0.420100 -0.146485 18 8 0 -3.103025 -1.952880 -1.728287 19 6 0 -2.526673 0.601283 1.467668 20 6 0 -3.871227 0.783335 0.752896 21 8 0 -5.261019 -0.173251 -0.974950 22 8 0 -2.280374 1.775570 2.182941 23 8 0 -4.924062 0.884563 1.694891 24 1 0 1.997400 -1.926121 -1.676329 25 1 0 4.016504 -1.523877 -0.351752 26 1 0 1.309738 1.265096 -0.072252 27 1 0 -0.531963 -1.828227 -1.752902 28 1 0 -0.209196 -0.070909 -1.650102 29 1 0 2.181796 -0.403016 1.805065 30 1 0 2.999013 -3.474412 0.296540 31 1 0 3.183701 1.746842 1.320950 32 1 0 2.793925 3.233735 -0.709106 33 1 0 3.460330 2.204049 -1.998744 34 1 0 -1.688645 -1.675451 0.479950 35 1 0 4.233701 -1.583503 2.295517 36 1 0 5.214120 0.612108 0.702663 37 1 0 1.657568 3.321389 -2.829446 38 1 0 -2.800331 0.110177 -1.748118 39 1 0 -4.303477 -1.293570 0.496533 40 1 0 -3.707394 -1.765240 -2.461878 41 1 0 -2.590794 -0.270587 2.145590 42 1 0 -3.797130 1.690674 0.133121 43 1 0 -5.777156 -0.989765 -1.019853 44 1 0 -1.457266 1.652994 2.682712 45 1 0 -4.684216 1.617546 2.285834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4127351 0.1284155 0.1252803 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2277.5455579248 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87153468 A.U. after 11 cycles Convg = 0.5150D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000895618 RMS 0.000255504 Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 2.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00233 0.00310 0.00491 0.00506 Eigenvalues --- 0.00541 0.00676 0.01009 0.01205 0.01230 Eigenvalues --- 0.01261 0.01318 0.01334 0.01343 0.01365 Eigenvalues --- 0.01373 0.01379 0.01861 0.02803 0.02983 Eigenvalues --- 0.03146 0.03257 0.04333 0.04411 0.04551 Eigenvalues --- 0.04674 0.04741 0.04825 0.04868 0.04903 Eigenvalues --- 0.05187 0.05272 0.05300 0.05441 0.05528 Eigenvalues --- 0.05702 0.05848 0.05896 0.06015 0.06134 Eigenvalues --- 0.06324 0.06485 0.06622 0.06811 0.06952 Eigenvalues --- 0.07020 0.07154 0.07424 0.07859 0.08099 Eigenvalues --- 0.09061 0.09219 0.10125 0.10986 0.11080 Eigenvalues --- 0.11208 0.11574 0.12854 0.13589 0.13696 Eigenvalues --- 0.14054 0.14297 0.15816 0.15887 0.16000 Eigenvalues --- 0.16005 0.16018 0.16123 0.16270 0.16531 Eigenvalues --- 0.16566 0.16882 0.17348 0.18051 0.18561 Eigenvalues --- 0.18931 0.19373 0.19690 0.20090 0.20857 Eigenvalues --- 0.22119 0.23033 0.25391 0.25738 0.26469 Eigenvalues --- 0.26817 0.26979 0.27168 0.27323 0.27790 Eigenvalues --- 0.27831 0.28294 0.30549 0.34054 0.34200 Eigenvalues --- 0.34218 0.34284 0.34296 0.34332 0.34372 Eigenvalues --- 0.34380 0.34389 0.34410 0.34436 0.34509 Eigenvalues --- 0.34595 0.34750 0.37489 0.37689 0.37804 Eigenvalues --- 0.38823 0.39362 0.40303 0.41155 0.41301 Eigenvalues --- 0.41428 0.41645 0.41690 0.41776 0.42014 Eigenvalues --- 0.45762 0.51132 0.51240 0.51280 0.51334 Eigenvalues --- 0.51375 0.51400 0.51482 0.540691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.152 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92309 0.65153 -0.11533 -0.35093 -0.18524 DIIS coeff's: 0.07690 Cosine: 0.543 > 0.500 Length: 0.954 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.07964778 RMS(Int)= 0.00711873 Iteration 2 RMS(Cart)= 0.00681255 RMS(Int)= 0.00024289 Iteration 3 RMS(Cart)= 0.00023641 RMS(Int)= 0.00006724 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006723 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66875 -0.00080 0.00298 -0.00090 0.00210 2.67085 R2 2.65005 -0.00031 0.00021 0.00071 0.00092 2.65097 R3 2.90425 -0.00032 0.00153 -0.00370 -0.00216 2.90210 R4 2.08207 0.00022 -0.00073 -0.00114 -0.00187 2.08020 R5 2.72105 -0.00046 0.00109 -0.00135 -0.00029 2.72076 R6 2.69866 -0.00033 0.00113 0.00052 0.00164 2.70030 R7 2.88529 -0.00044 0.00220 -0.00009 0.00214 2.88742 R8 2.69174 0.00056 -0.00060 0.00201 0.00141 2.69315 R9 2.07648 -0.00013 0.00027 -0.00012 0.00014 2.07662 R10 2.89773 -0.00039 0.00051 0.00282 0.00331 2.90104 R11 2.87224 -0.00045 0.00201 -0.00119 0.00082 2.87306 R12 2.07562 0.00008 -0.00036 0.00048 0.00011 2.07573 R13 2.86662 0.00011 -0.00007 0.00122 0.00115 2.86777 R14 2.07654 -0.00018 0.00034 -0.00064 -0.00030 2.07624 R15 2.07146 0.00007 -0.00050 -0.00079 -0.00130 2.07016 R16 2.89915 -0.00057 0.00188 -0.00181 0.00005 2.89920 R17 2.69722 0.00004 0.00139 0.00001 0.00139 2.69861 R18 2.07479 0.00019 -0.00080 0.00046 -0.00034 2.07445 R19 1.83251 -0.00027 0.00037 0.00033 0.00070 1.83322 R20 2.68197 0.00045 -0.00184 0.00115 -0.00069 2.68128 R21 2.08553 -0.00004 0.00051 -0.00064 -0.00013 2.08540 R22 2.68803 0.00050 -0.00125 0.00017 -0.00108 2.68696 R23 2.08226 0.00010 -0.00004 -0.00017 -0.00021 2.08205 R24 2.07388 -0.00007 0.00008 -0.00026 -0.00018 2.07370 R25 2.89881 -0.00017 -0.00033 -0.00284 -0.00324 2.89557 R26 2.70489 -0.00085 0.00277 0.00023 0.00305 2.70794 R27 2.08300 0.00030 -0.00075 0.00025 -0.00051 2.08249 R28 1.83882 -0.00031 0.00118 0.00093 0.00210 1.84093 R29 1.84256 -0.00070 0.00169 0.00048 0.00218 1.84474 R30 1.83050 -0.00026 0.00027 0.00010 0.00037 1.83087 R31 2.90370 -0.00034 0.00111 -0.00301 -0.00201 2.90169 R32 2.69868 -0.00081 0.00055 -0.00266 -0.00211 2.69657 R33 2.07819 0.00027 -0.00041 0.00009 -0.00032 2.07787 R34 2.68002 -0.00079 0.00145 0.00122 0.00277 2.68279 R35 2.87896 -0.00001 -0.00010 0.00067 0.00053 2.87949 R36 2.69928 0.00014 0.00316 0.00496 0.00812 2.70740 R37 2.07755 0.00011 -0.00133 -0.00241 -0.00374 2.07381 R38 1.83082 0.00039 -0.00047 0.00100 0.00053 1.83135 R39 2.89805 -0.00058 0.00069 -0.00120 -0.00041 2.89764 R40 2.63969 0.00003 0.00005 0.00153 0.00157 2.64126 R41 2.09056 0.00006 -0.00000 -0.00092 -0.00092 2.08964 R42 2.67652 0.00041 -0.00055 0.00210 0.00155 2.67807 R43 2.08117 -0.00006 0.00014 -0.00047 -0.00033 2.08083 R44 1.82739 0.00019 -0.00157 -0.00099 -0.00256 1.82483 R45 1.83440 -0.00012 0.00028 0.00048 0.00076 1.83516 R46 1.83606 -0.00014 0.00026 0.00038 0.00064 1.83670 A1 1.98080 0.00007 -0.00012 0.00395 0.00385 1.98465 A2 1.90136 0.00010 -0.00045 -0.00174 -0.00210 1.89926 A3 1.82068 -0.00018 -0.00070 0.00107 0.00026 1.82094 A4 1.89249 0.00001 0.00038 0.00026 0.00065 1.89314 A5 1.93051 -0.00015 0.00339 0.00005 0.00346 1.93396 A6 1.93781 0.00016 -0.00269 -0.00377 -0.00652 1.93129 A7 1.99833 -0.00016 0.00428 0.00000 0.00443 2.00276 A8 1.98978 -0.00020 0.00080 0.00205 0.00285 1.99263 A9 1.92348 -0.00008 0.00649 -0.00262 0.00403 1.92751 A10 2.00698 0.00000 0.00294 -0.00403 -0.00115 2.00583 A11 1.85918 -0.00001 -0.00353 0.00206 -0.00148 1.85769 A12 1.85293 -0.00008 -0.00077 0.00530 0.00437 1.85729 A13 1.88591 0.00004 -0.00226 0.00242 0.00016 1.88607 A14 1.93297 0.00013 -0.00300 -0.00289 -0.00586 1.92711 A15 1.95479 0.00007 0.00106 0.00145 0.00257 1.95735 A16 1.86047 -0.00008 -0.00002 -0.00145 -0.00148 1.85899 A17 1.90239 0.00008 -0.00189 0.00341 0.00149 1.90388 A18 1.96445 0.00011 -0.00206 -0.00224 -0.00434 1.96012 A19 1.88700 -0.00029 0.00254 -0.00223 0.00030 1.88730 A20 1.89328 0.00012 0.00028 0.00130 0.00160 1.89488 A21 1.88401 -0.00026 0.00143 0.00190 0.00333 1.88734 A22 1.92551 0.00004 0.00039 -0.00156 -0.00117 1.92434 A23 1.92581 0.00018 -0.00312 0.00203 -0.00108 1.92473 A24 1.90536 -0.00008 -0.00024 -0.00722 -0.00746 1.89790 A25 1.91637 0.00037 -0.00205 0.00327 0.00122 1.91760 A26 1.90659 -0.00025 0.00353 0.00149 0.00502 1.91161 A27 1.92622 -0.00015 0.00087 -0.00076 0.00025 1.92648 A28 1.92216 0.00044 -0.00441 -0.00330 -0.00778 1.91438 A29 1.89816 -0.00012 0.00294 0.00334 0.00624 1.90440 A30 1.87525 -0.00040 0.00641 -0.00003 0.00639 1.88164 A31 1.91590 0.00008 -0.00076 0.00082 0.00001 1.91591 A32 1.92627 0.00015 -0.00513 -0.00014 -0.00524 1.92103 A33 1.89569 0.00001 -0.00105 -0.00322 -0.00427 1.89142 A34 1.91863 0.00009 -0.00229 0.00056 -0.00171 1.91693 A35 1.92279 -0.00041 0.00511 0.00294 0.00809 1.93088 A36 1.88402 0.00006 -0.00294 -0.00068 -0.00363 1.88039 A37 1.92070 0.00017 -0.00169 0.00066 -0.00106 1.91964 A38 1.89671 -0.00019 0.00273 0.00225 0.00497 1.90169 A39 1.92046 0.00027 -0.00101 -0.00579 -0.00676 1.91370 A40 1.88486 -0.00041 0.00285 0.00378 0.00663 1.89149 A41 1.89833 -0.00015 0.00164 -0.00314 -0.00149 1.89684 A42 1.89559 0.00004 -0.00118 0.00224 0.00107 1.89666 A43 1.94262 0.00019 -0.00077 -0.00291 -0.00369 1.93893 A44 1.95563 0.00030 -0.00163 -0.00158 -0.00321 1.95242 A45 1.88566 0.00002 -0.00084 0.00161 0.00077 1.88643 A46 1.96519 -0.00048 0.00064 -0.00532 -0.00458 1.96061 A47 1.88166 0.00004 -0.00055 0.00616 0.00570 1.88736 A48 1.89443 0.00033 -0.00229 0.00028 -0.00205 1.89239 A49 1.89568 0.00015 0.00339 0.00125 0.00441 1.90009 A50 1.90909 -0.00010 0.00119 -0.00118 0.00002 1.90910 A51 1.91745 0.00008 -0.00250 -0.00108 -0.00354 1.91392 A52 1.84010 0.00039 -0.00330 -0.00705 -0.01035 1.82975 A53 1.82811 0.00020 -0.00363 0.00134 -0.00229 1.82582 A54 1.87860 0.00022 -0.00101 -0.00263 -0.00364 1.87496 A55 1.94371 -0.00015 0.00636 0.00107 0.00706 1.95077 A56 1.90126 -0.00037 0.00069 -0.00079 0.00012 1.90138 A57 1.89269 -0.00004 0.00242 0.00513 0.00765 1.90034 A58 1.91798 0.00043 -0.00565 0.00280 -0.00277 1.91520 A59 1.87981 0.00019 -0.00432 -0.00484 -0.00916 1.87065 A60 1.92838 -0.00007 0.00068 -0.00343 -0.00293 1.92545 A61 1.96751 -0.00007 0.00157 -0.00083 0.00066 1.96817 A62 1.94344 -0.00029 0.00769 0.00031 0.00770 1.95115 A63 1.90619 -0.00006 -0.00859 -0.00910 -0.01764 1.88855 A64 1.88855 0.00026 -0.00191 0.00146 -0.00051 1.88804 A65 1.91550 0.00030 0.00176 0.00667 0.00872 1.92422 A66 1.88536 -0.00013 0.00043 0.00331 0.00376 1.88912 A67 1.92464 -0.00007 0.00080 -0.00264 -0.00206 1.92258 A68 1.86121 -0.00067 0.00032 -0.00919 -0.00887 1.85234 A69 1.94744 0.00007 -0.00195 0.00006 -0.00194 1.94550 A70 1.90107 -0.00014 0.00109 -0.00062 0.00049 1.90156 A71 1.90359 0.00002 0.00044 -0.00110 -0.00064 1.90294 A72 1.86863 -0.00014 0.00108 0.00248 0.00360 1.87224 A73 1.90535 -0.00002 0.00119 0.00251 0.00368 1.90903 A74 1.93796 0.00021 -0.00191 -0.00334 -0.00526 1.93270 A75 1.90370 0.00000 0.00241 0.00028 0.00247 1.90617 A76 1.90265 -0.00004 -0.00137 -0.00115 -0.00246 1.90019 A77 1.90682 0.00000 -0.00060 0.00047 -0.00008 1.90674 A78 1.92860 -0.00016 0.00259 0.00239 0.00507 1.93367 A79 1.87665 0.00007 -0.00166 0.00196 0.00035 1.87700 A80 1.94488 0.00013 -0.00131 -0.00385 -0.00521 1.93966 A81 1.88170 -0.00018 0.00649 0.00329 0.00978 1.89147 A82 1.88282 0.00009 -0.00030 -0.00375 -0.00404 1.87878 A83 1.84932 0.00003 0.00062 -0.00027 0.00035 1.84967 D1 1.05214 -0.00000 0.01110 -0.00240 0.00869 1.06083 D2 -1.05806 -0.00013 0.01098 -0.00410 0.00682 -1.05124 D3 -3.12850 -0.00027 0.01471 0.00054 0.01523 -3.11327 D4 1.04400 0.00001 -0.01227 -0.02485 -0.03718 1.00682 D5 -3.12400 0.00019 -0.01263 -0.02430 -0.03687 3.12232 D6 -0.99527 0.00030 -0.01359 -0.02877 -0.04236 -1.03764 D7 1.02278 0.00029 -0.01341 0.00973 -0.00368 1.01910 D8 3.11588 0.00013 -0.00766 0.01188 0.00425 3.12013 D9 -1.01889 0.00029 -0.01219 0.00706 -0.00512 -1.02402 D10 -1.14069 0.00013 -0.01330 0.00580 -0.00750 -1.14819 D11 0.95242 -0.00002 -0.00756 0.00795 0.00043 0.95284 D12 3.10082 0.00013 -0.01208 0.00313 -0.00895 3.09188 D13 3.01825 0.00022 -0.01608 0.00794 -0.00812 3.01013 D14 -1.17184 0.00006 -0.01033 0.01009 -0.00019 -1.17203 D15 0.97657 0.00022 -0.01485 0.00527 -0.00956 0.96701 D16 1.01675 -0.00006 0.00059 -0.00543 -0.00481 1.01193 D17 -3.11075 0.00006 -0.00133 -0.00830 -0.00963 -3.12038 D18 -1.07053 0.00020 -0.00198 -0.00581 -0.00779 -1.07831 D19 -2.97525 -0.00041 0.05621 0.03063 0.08685 -2.88840 D20 1.22731 -0.00018 0.05542 0.03914 0.09456 1.32187 D21 -0.88108 -0.00001 0.05279 0.03697 0.08976 -0.79132 D22 -0.96713 -0.00002 0.00550 -0.00712 -0.00163 -0.96876 D23 -3.03475 0.00029 -0.00026 -0.00456 -0.00483 -3.03957 D24 1.13553 -0.00008 0.00692 -0.00446 0.00249 1.13802 D25 3.13214 0.00007 -0.00154 -0.00403 -0.00559 3.12656 D26 1.06452 0.00039 -0.00730 -0.00147 -0.00878 1.05575 D27 -1.04839 0.00001 -0.00012 -0.00137 -0.00146 -1.04985 D28 1.05786 -0.00006 0.00357 -0.00470 -0.00113 1.05673 D29 -1.00976 0.00026 -0.00219 -0.00214 -0.00432 -1.01408 D30 -3.12267 -0.00012 0.00498 -0.00204 0.00299 -3.11968 D31 1.19141 0.00010 0.03712 0.06049 0.09754 1.28895 D32 -2.96013 -0.00006 0.04660 0.05849 0.10515 -2.85498 D33 -0.91708 0.00001 0.04187 0.06290 0.10478 -0.81230 D34 -0.89998 0.00004 -0.00383 0.00776 0.00392 -0.89606 D35 1.21958 0.00005 -0.00411 0.01085 0.00675 1.22633 D36 -2.96623 0.00018 -0.00408 0.00513 0.00103 -2.96520 D37 -2.99600 0.00001 -0.00310 0.01018 0.00708 -2.98892 D38 -0.87644 0.00003 -0.00338 0.01327 0.00991 -0.86653 D39 1.22094 0.00016 -0.00336 0.00755 0.00419 1.22512 D40 1.19629 -0.00001 -0.00388 0.01142 0.00755 1.20384 D41 -2.96733 0.00000 -0.00416 0.01451 0.01038 -2.95696 D42 -0.86995 0.00013 -0.00414 0.00879 0.00466 -0.86530 D43 1.21293 0.00016 -0.02748 0.00835 -0.01916 1.19376 D44 -2.95984 0.00006 -0.02580 0.00525 -0.02057 -2.98042 D45 -0.91159 0.00003 -0.02653 0.00668 -0.01988 -0.93148 D46 -2.92059 0.00026 -0.02748 0.00777 -0.01969 -2.94027 D47 -0.81017 0.00016 -0.02579 0.00467 -0.02110 -0.83127 D48 1.23808 0.00012 -0.02653 0.00609 -0.02041 1.21767 D49 -0.83334 0.00005 -0.02540 0.00447 -0.02093 -0.85428 D50 1.27707 -0.00005 -0.02372 0.00137 -0.02234 1.25473 D51 -2.95786 -0.00009 -0.02445 0.00279 -0.02166 -2.97952 D52 -3.01048 0.00027 -0.01849 -0.00971 -0.02827 -3.03875 D53 1.18192 0.00035 -0.02269 -0.01211 -0.03474 1.14719 D54 -0.89429 0.00006 -0.01813 -0.01444 -0.03258 -0.92687 D55 -0.91712 0.00012 -0.01732 -0.01462 -0.03201 -0.94912 D56 -3.00789 0.00021 -0.02153 -0.01702 -0.03848 -3.04637 D57 1.19908 -0.00009 -0.01697 -0.01935 -0.03632 1.16276 D58 1.17260 -0.00002 -0.01440 -0.01524 -0.02971 1.14289 D59 -0.91818 0.00007 -0.01861 -0.01765 -0.03618 -0.95436 D60 -2.99439 -0.00023 -0.01404 -0.01997 -0.03402 -3.02841 D61 0.89736 -0.00005 -0.00027 -0.00192 -0.00213 0.89523 D62 -1.22345 0.00029 -0.00407 -0.00638 -0.01041 -1.23386 D63 2.95576 -0.00003 -0.00352 -0.00109 -0.00458 2.95119 D64 2.99343 0.00015 -0.00117 -0.00639 -0.00752 2.98591 D65 0.87263 0.00049 -0.00497 -0.01084 -0.01581 0.85682 D66 -1.23135 0.00017 -0.00442 -0.00556 -0.00997 -1.24132 D67 -1.19463 0.00014 -0.00396 -0.00610 -0.01003 -1.20465 D68 2.96775 0.00047 -0.00776 -0.01056 -0.01832 2.94944 D69 0.86378 0.00015 -0.00721 -0.00527 -0.01248 0.85130 D70 -0.71949 -0.00037 0.03511 0.00602 0.04110 -0.67839 D71 -2.81814 -0.00020 0.03261 0.00886 0.04143 -2.77671 D72 1.37652 -0.00014 0.03255 0.00796 0.04058 1.41710 D73 -2.81997 -0.00011 0.02738 -0.01790 0.00944 -2.81053 D74 -0.70164 -0.00015 0.02675 -0.01486 0.01190 -0.68974 D75 1.38797 -0.00011 0.02843 -0.01530 0.01315 1.40111 D76 -2.94621 -0.00003 0.03088 0.04431 0.07519 -2.87103 D77 1.25440 0.00030 0.02755 0.04749 0.07504 1.32944 D78 -0.85924 -0.00006 0.03029 0.04859 0.07887 -0.78037 D79 -3.04913 -0.00005 0.01754 -0.00448 0.01309 -3.03604 D80 1.11587 -0.00024 0.02008 -0.00813 0.01194 1.12780 D81 -0.98369 0.00008 0.01744 -0.00656 0.01086 -0.97284 D82 -0.96648 -0.00020 0.01947 0.00075 0.02029 -0.94619 D83 -3.08467 -0.00040 0.02201 -0.00291 0.01914 -3.06553 D84 1.09895 -0.00008 0.01937 -0.00134 0.01806 1.11701 D85 1.12624 -0.00008 0.01917 -0.00051 0.01865 1.14489 D86 -0.99195 -0.00027 0.02171 -0.00417 0.01750 -0.97445 D87 -3.09152 0.00005 0.01907 -0.00260 0.01643 -3.07509 D88 -3.06162 -0.00036 -0.00131 -0.00328 -0.00461 -3.06623 D89 1.08734 0.00011 -0.00374 -0.00129 -0.00515 1.08219 D90 -1.00016 0.00010 -0.00578 0.00003 -0.00575 -1.00590 D91 0.89582 0.00004 -0.02296 -0.00146 -0.02455 0.87127 D92 3.01404 0.00018 -0.02137 0.00100 -0.02056 2.99349 D93 -1.17367 0.00021 -0.02678 -0.00661 -0.03340 -1.20708 D94 3.00424 -0.00024 -0.02165 0.00012 -0.02163 2.98260 D95 -1.16073 -0.00009 -0.02007 0.00259 -0.01764 -1.17837 D96 0.93474 -0.00006 -0.02547 -0.00502 -0.03049 0.90425 D97 -1.17733 0.00005 -0.02696 -0.00534 -0.03224 -1.20957 D98 0.94089 0.00020 -0.02537 -0.00288 -0.02825 0.91264 D99 3.03636 0.00022 -0.03077 -0.01049 -0.04109 2.99526 D100 -2.79302 -0.00058 0.00934 -0.08089 -0.07170 -2.86472 D101 1.35635 -0.00043 0.00457 -0.08348 -0.07876 1.27759 D102 -0.71561 -0.00090 0.01313 -0.07714 -0.06401 -0.77962 D103 -1.11409 -0.00011 -0.00495 0.00111 -0.00378 -1.11786 D104 3.10991 0.00011 -0.00581 -0.00159 -0.00736 3.10255 D105 0.99226 -0.00008 -0.00442 0.00355 -0.00084 0.99142 D106 -0.87041 -0.00015 0.01369 0.00098 0.01474 -0.85566 D107 -2.97767 0.00007 0.00989 -0.00141 0.00855 -2.96912 D108 1.17640 -0.00007 0.01274 0.00376 0.01654 1.19294 D109 -2.98319 -0.00008 0.01828 0.00773 0.02602 -2.95718 D110 1.19273 0.00013 0.01448 0.00534 0.01983 1.21256 D111 -0.93638 -0.00000 0.01733 0.01051 0.02781 -0.90857 D112 1.20100 -0.00009 0.01604 0.00502 0.02105 1.22205 D113 -0.90627 0.00013 0.01224 0.00263 0.01486 -0.89141 D114 -3.03538 -0.00001 0.01509 0.00780 0.02284 -3.01254 D115 1.71648 0.00089 0.08448 0.16694 0.25160 1.96808 D116 -2.43162 0.00068 0.08968 0.16572 0.25525 -2.17638 D117 -0.35666 0.00066 0.09178 0.17231 0.26405 -0.09261 D118 0.97138 0.00022 -0.00121 -0.00046 -0.00172 0.96967 D119 3.06269 0.00007 0.00019 -0.00023 -0.00006 3.06262 D120 -1.09443 0.00018 -0.00091 -0.00227 -0.00317 -1.09760 D121 3.04994 -0.00000 -0.00032 0.00036 0.00001 3.04996 D122 -1.14194 -0.00015 0.00108 0.00059 0.00167 -1.14027 D123 0.98413 -0.00004 -0.00001 -0.00145 -0.00144 0.98269 D124 -1.13393 0.00016 -0.00132 -0.00079 -0.00212 -1.13605 D125 0.95737 0.00002 0.00008 -0.00056 -0.00047 0.95691 D126 3.08344 0.00012 -0.00101 -0.00260 -0.00357 3.07987 D127 -1.09137 -0.00007 0.00325 0.00220 0.00545 -1.08592 D128 3.08355 0.00000 0.00435 0.00104 0.00539 3.08895 D129 1.00518 -0.00001 0.00334 -0.00162 0.00172 1.00690 D130 3.06523 0.00003 -0.00661 0.00317 -0.00354 3.06169 D131 0.97330 0.00015 -0.01030 0.00208 -0.00814 0.96516 D132 -1.11203 0.00008 -0.00909 0.00055 -0.00853 -1.12056 Item Value Threshold Converged? Maximum Force 0.000896 0.002500 YES RMS Force 0.000256 0.001667 YES Maximum Displacement 0.372999 0.010000 NO RMS Displacement 0.082227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413355 0.000000 3 O 1.402832 2.357996 0.000000 4 C 1.535723 2.399249 2.385651 0.000000 5 C 2.402985 1.439766 2.894375 2.871079 0.000000 6 C 2.377242 2.846923 1.428937 3.706908 3.451049 7 C 2.516329 2.865055 2.928535 1.527959 2.511680 8 O 2.496853 3.692841 2.847517 1.425155 4.191880 9 C 2.923554 2.469050 3.507001 2.514162 1.535164 10 C 3.685450 2.372489 4.252834 4.234867 1.520357 11 C 3.663444 4.116644 2.386400 4.744291 4.320164 12 O 3.769210 4.134069 4.250272 2.417443 3.744649 13 O 3.610210 2.998522 4.554862 3.012578 2.429997 14 O 4.116607 2.829944 4.437006 5.062128 2.386646 15 C 4.899720 5.177146 3.762582 6.140364 5.450242 16 O 3.992439 4.153573 2.824689 4.864998 3.862261 17 C 6.177903 6.454342 4.926127 7.271955 6.490399 18 O 5.241909 5.717245 4.196982 6.516851 6.289660 19 C 5.332854 5.543688 4.090906 6.056812 5.113523 20 C 6.338113 6.451932 5.108938 7.277844 6.148150 21 O 7.277861 7.428655 6.120956 8.488797 7.518853 22 O 5.946004 5.955220 4.867617 6.485408 5.194483 23 O 7.613238 7.789634 6.332294 8.438443 7.403688 24 H 1.100793 1.994891 2.068046 2.182385 3.297387 25 H 2.126295 2.595457 3.306321 1.098898 3.186018 26 H 2.679572 2.076927 2.594717 3.301087 1.098431 27 H 2.780744 3.414820 2.082340 4.137432 4.310663 28 H 2.554158 2.432695 2.080149 3.994119 2.976589 29 H 2.787290 3.293716 2.635132 2.153648 2.823429 30 H 2.780166 4.014843 3.291779 1.960508 4.770646 31 H 3.861601 3.386904 4.170627 3.457773 2.146357 32 H 4.518407 3.323946 4.964301 4.842140 2.144394 33 H 3.899564 2.544818 4.765333 4.326925 2.140990 34 H 3.946844 4.703994 2.563536 4.795051 4.949548 35 H 3.862400 4.512025 4.307575 2.377537 4.381692 36 H 4.031911 3.712564 4.946596 3.068446 3.223352 37 H 4.922406 3.571975 5.348178 5.841764 3.210684 38 H 5.003051 4.984498 4.073224 6.355234 5.221983 39 H 6.453385 6.941490 5.116429 7.423686 7.029902 40 H 5.996779 6.336325 5.039388 7.343250 6.916187 41 H 5.523123 5.986935 4.186640 6.090839 5.653570 42 H 6.470197 6.344076 5.387824 7.494802 5.959796 43 H 7.868726 8.143019 6.667513 9.048807 8.303901 44 H 5.617010 5.681593 4.612097 5.944751 4.823978 45 H 7.838727 7.934466 6.605172 8.557715 7.376039 6 7 8 9 10 6 C 0.000000 7 C 4.232115 0.000000 8 O 4.207870 2.365683 0.000000 9 C 4.488786 1.534189 3.734276 0.000000 10 C 4.481579 3.873662 5.619269 2.537715 0.000000 11 C 1.517561 4.939534 5.046247 5.252108 5.323117 12 O 5.610343 1.428044 2.771724 2.394421 4.912598 13 O 5.528649 2.419720 4.255987 1.418870 2.854206 14 O 4.198212 4.897752 6.376561 3.755333 1.421876 15 C 2.533409 6.408856 6.468062 6.571717 6.185782 16 O 2.389637 4.615606 5.344887 4.704311 4.770819 17 C 3.893484 7.322797 7.507737 7.501900 7.198083 18 O 2.963760 7.070426 6.667344 7.394149 7.084160 19 C 3.685721 5.644260 6.373139 5.793754 5.951673 20 C 4.315632 7.011628 7.626486 7.048189 6.775546 21 O 4.926132 8.601262 8.787722 8.660614 8.034272 22 O 4.675495 5.756389 6.920501 5.704271 5.868826 23 O 5.638974 8.071472 8.669475 8.176267 8.039728 24 H 2.655954 3.474871 2.840998 3.889132 4.363318 25 H 4.490810 2.140915 2.081155 2.730626 4.289217 26 H 2.969032 2.799937 4.415767 2.147779 2.140476 27 H 1.098701 4.958175 4.453667 5.327313 5.282187 28 H 1.095483 4.409273 4.797977 4.285265 3.701931 29 H 3.895185 1.097753 2.603476 2.167558 4.259721 30 H 4.508059 3.203389 0.970096 4.440943 6.119484 31 H 5.071021 2.161398 4.517262 1.103547 2.841880 32 H 5.267415 4.147155 6.186584 2.672097 1.101772 33 H 5.078026 4.164919 5.751720 2.846130 1.097355 34 H 2.138831 5.032914 4.779607 5.640326 6.123799 35 H 5.726794 1.923744 2.224334 3.193546 5.648598 36 H 6.077249 2.379892 4.078996 1.914415 3.808997 37 H 5.059837 5.705092 7.194079 4.464520 1.945655 38 H 2.735645 6.595163 6.898253 6.508896 5.702509 39 H 4.249395 7.512441 7.450667 7.898336 7.901551 40 H 3.718953 7.904763 7.563471 8.118339 7.557574 41 H 3.969267 5.724638 6.156973 6.148287 6.677122 42 H 4.504637 7.187018 8.031094 6.987306 6.346997 43 H 5.504596 9.224140 9.221032 9.399534 8.898805 44 H 4.711304 5.070339 6.346638 5.095312 5.619474 45 H 6.049390 8.019931 8.841270 8.048120 7.957524 11 12 13 14 15 11 C 0.000000 12 O 6.263895 0.000000 13 O 6.485299 2.698865 0.000000 14 O 4.940842 6.096906 4.230620 0.000000 15 C 1.532269 7.762877 7.754907 5.476925 0.000000 16 O 1.432983 5.902102 6.044510 4.472950 2.412754 17 C 2.539872 8.607198 8.786542 6.486485 1.535508 18 O 2.409051 8.393715 8.481265 6.384981 1.426964 19 C 2.375609 6.796257 7.184645 5.628507 2.859032 20 C 2.925825 8.234449 8.391670 6.151482 2.533155 21 O 3.770661 9.925765 9.892177 7.123779 2.405217 22 O 3.588887 6.780481 7.088119 5.662974 4.129166 23 O 4.178629 9.194890 9.554965 7.458613 3.756601 24 H 4.093716 4.580750 4.331302 4.637595 5.133209 25 H 5.674717 2.633666 2.670204 5.231499 6.996273 26 H 3.506622 4.118633 3.350835 2.536576 4.641334 27 H 2.140464 6.274685 6.231668 4.932285 2.718497 28 H 2.152482 5.831561 5.235562 3.206859 2.823136 29 H 4.288073 2.078495 3.356192 5.091823 5.796235 30 H 5.480683 3.546661 4.777672 6.813485 6.800840 31 H 5.571578 2.728757 2.069763 4.025439 6.869315 32 H 5.904185 5.008819 2.978253 2.088823 6.789864 33 H 6.112734 5.044660 2.615328 2.094785 6.977414 34 H 1.102008 6.233069 6.891445 5.903344 2.164049 35 H 6.393715 0.974176 3.466065 6.759728 7.907091 36 H 6.988821 2.115917 0.976196 5.182080 8.344131 37 H 5.825504 6.828154 4.708526 0.968855 6.233529 38 H 2.155767 7.998933 7.615161 4.796571 1.099562 39 H 2.835503 8.717250 9.210526 7.318253 2.147890 40 H 3.220971 9.256374 9.170618 6.708028 1.934897 41 H 2.603365 6.767964 7.553438 6.488210 3.226322 42 H 3.342650 8.453933 8.269351 5.574820 2.838271 43 H 4.323991 10.519233 10.643296 8.020855 2.986000 44 H 3.799139 5.983066 6.486296 5.653084 4.644212 45 H 4.643329 9.073925 9.430578 7.457027 4.438072 16 17 18 19 20 16 O 0.000000 17 C 2.861964 0.000000 18 O 3.654601 2.423557 0.000000 19 C 1.419673 2.492193 4.126962 0.000000 20 C 2.441342 1.523760 3.772356 1.533363 0.000000 21 O 4.118360 1.432695 2.886876 3.755235 2.426035 22 O 2.293004 3.698393 5.466924 1.397695 2.361642 23 O 3.677484 2.393166 4.796051 2.429462 1.417173 24 H 4.714690 6.532162 5.193170 6.063810 6.916835 25 H 5.807291 8.207011 7.317570 7.052052 8.232208 26 H 2.837631 5.540506 5.631431 4.037633 5.093358 27 H 3.335384 4.180784 2.579534 4.500537 4.928559 28 H 2.598175 4.192587 3.435135 3.962779 4.464549 29 H 3.857746 6.550553 6.536488 4.736272 6.169408 30 H 5.973764 7.934435 6.812112 7.050724 8.210061 31 H 4.757918 7.611174 7.844035 5.648466 6.943534 32 H 5.113328 7.631560 7.818083 6.122807 6.998769 33 H 5.716947 8.098097 7.739629 6.959019 7.781669 34 H 2.080961 2.824525 2.627092 2.621713 3.306103 35 H 6.211143 8.772169 8.398805 7.090804 8.525831 36 H 6.562511 9.337904 9.033325 7.636580 8.934028 37 H 5.381450 7.231544 7.097814 6.490715 6.904352 38 H 2.685847 2.136411 2.082071 3.284108 2.817838 39 H 3.316583 1.097415 2.593727 2.788778 2.138427 40 H 4.329933 2.661321 0.969109 4.715777 4.076422 41 H 2.064468 2.768170 4.240341 1.105791 2.167774 42 H 2.696520 2.154197 4.164002 2.140474 1.101130 43 H 4.813453 1.963996 3.098486 4.361012 3.082678 44 H 2.477290 4.407195 5.922867 1.928612 3.212117 45 H 3.858928 3.221780 5.594126 2.524176 1.926492 21 22 23 24 25 21 O 0.000000 22 O 4.771619 0.000000 23 O 2.912333 2.840766 0.000000 24 H 7.525225 6.819761 8.218472 0.000000 25 H 9.364415 7.433022 9.435588 2.436022 0.000000 26 H 6.608438 4.107491 6.322175 3.647788 3.898728 27 H 5.058250 5.620198 6.208949 2.614127 4.820584 28 H 5.050001 4.763992 5.864086 2.855958 4.615622 29 H 7.885985 4.849565 7.142316 3.813811 3.049388 30 H 9.152375 7.706169 9.286762 2.738448 2.252503 31 H 8.778286 5.298836 7.960108 4.888206 3.769882 32 H 8.485062 5.783918 8.158357 5.310128 4.926030 33 H 8.909996 6.936280 9.075252 4.396667 4.100106 34 H 4.151234 3.893052 4.311264 4.341056 5.802673 35 H 10.115075 7.216418 9.464234 4.530241 2.616864 36 H 10.513195 7.521572 10.038289 4.736378 2.669475 37 H 7.743155 6.473921 8.191942 5.339140 5.881816 38 H 2.556038 4.331008 4.128340 5.225478 7.109134 39 H 2.083371 4.058574 2.556713 6.782096 8.413313 40 H 2.607272 6.001785 5.025206 5.888861 8.092022 41 H 4.126261 2.066579 2.650894 6.223116 7.149937 42 H 2.616484 2.555079 2.084746 7.056747 8.368757 43 H 0.965656 5.430891 3.263895 8.055527 9.948445 44 H 5.592390 0.971122 3.696129 6.570937 6.892783 45 H 3.785144 2.419246 0.971939 8.544841 9.547103 26 27 28 29 30 26 H 0.000000 27 H 3.983873 0.000000 28 H 2.562802 1.792163 0.000000 29 H 2.667547 4.710958 4.219235 0.000000 30 H 5.083500 4.528598 5.108980 3.540850 0.000000 31 H 2.381196 6.018322 4.849530 2.421051 5.320801 32 H 2.537684 6.163023 4.540163 4.465481 6.790174 33 H 3.039137 5.735823 4.312686 4.781472 6.130484 34 H 4.174851 2.497165 3.050360 4.278344 5.200675 35 H 4.719185 6.262268 6.097755 2.423268 2.929087 36 H 4.035949 6.751249 5.926130 3.371063 4.612897 37 H 3.478130 5.707925 4.024992 5.982180 7.581437 38 H 4.463344 2.992440 2.578598 6.094536 7.227842 39 H 6.087602 4.429822 4.782923 6.670941 7.856490 40 H 6.270016 3.302223 3.986149 7.402450 7.677069 41 H 4.628680 4.665769 4.503889 4.726496 6.826513 42 H 4.931301 5.173460 4.380912 6.443282 8.617707 43 H 7.399541 5.509090 5.757006 8.476513 9.542167 44 H 3.787802 5.708123 4.860587 4.130100 7.191886 45 H 6.278915 6.742939 6.208544 7.074772 9.532738 31 32 33 34 35 31 H 0.000000 32 H 2.545793 0.000000 33 H 3.347137 1.780086 0.000000 34 H 5.962511 6.677528 6.875684 0.000000 35 H 3.640314 5.857576 5.744493 6.218833 0.000000 36 H 2.405593 3.850734 3.583000 7.263591 2.859740 37 H 4.709100 2.429585 2.247469 6.815514 7.517539 38 H 6.799303 6.317644 6.486075 3.066132 8.245379 39 H 8.022224 8.340416 8.782834 2.678013 8.777881 40 H 8.558324 8.298760 8.200557 3.554721 9.295047 41 H 6.037940 6.874136 7.636746 2.360189 6.931987 42 H 6.847874 6.527106 7.366167 3.995231 8.845939 43 H 9.541935 9.373768 9.756645 4.500249 10.638316 44 H 4.617739 5.470267 6.655765 3.988337 6.431660 45 H 7.704402 7.944814 9.026685 4.810416 9.410416 36 37 38 39 40 36 H 0.000000 37 H 5.681786 0.000000 38 H 8.305108 5.456132 0.000000 39 H 9.671675 8.115531 3.034711 0.000000 40 H 9.778064 7.330227 2.209721 2.973563 0.000000 41 H 7.889368 7.390925 3.930023 2.612219 4.933344 42 H 8.900621 6.233769 2.679602 3.047947 4.320113 43 H 11.225365 8.654735 3.334729 2.120180 2.760770 44 H 6.830862 6.501984 4.904069 4.658349 6.559599 45 H 9.893220 8.177812 4.719002 3.434579 5.868570 41 42 43 44 45 41 H 0.000000 42 H 3.059328 0.000000 43 H 4.523805 3.463558 0.000000 44 H 2.290023 3.462638 6.226124 0.000000 45 H 2.825544 2.329451 4.206744 3.262556 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986034 -1.268889 -0.789701 2 8 0 2.206765 -0.047301 -1.465403 3 8 0 0.744073 -1.338423 -0.141135 4 6 0 3.092974 -1.463169 0.256905 5 6 0 2.196017 1.118969 -0.621231 6 6 0 -0.378351 -1.147185 -1.004531 7 6 0 3.104828 -0.296743 1.243804 8 8 0 2.979803 -2.650102 1.037578 9 6 0 3.246282 1.034966 0.495288 10 6 0 2.417987 2.314785 -1.533501 11 6 0 -1.599446 -0.888061 -0.141529 12 8 0 4.221558 -0.423356 2.124823 13 8 0 4.555096 1.154075 -0.039510 14 8 0 1.269286 2.469573 -2.357064 15 6 0 -2.889153 -0.811773 -0.965352 16 8 0 -1.409049 0.359219 0.537795 17 6 0 -4.092208 -0.402643 -0.103345 18 8 0 -3.134154 -2.085020 -1.561208 19 6 0 -2.455172 0.652394 1.451659 20 6 0 -3.795248 0.838063 0.729908 21 8 0 -5.204693 -0.161172 -0.973220 22 8 0 -2.164922 1.854217 2.103523 23 8 0 -4.846391 1.027024 1.661451 24 1 0 2.058733 -2.033487 -1.578275 25 1 0 4.044899 -1.454740 -0.292042 26 1 0 1.206750 1.214680 -0.153533 27 1 0 -0.555209 -2.050602 -1.604285 28 1 0 -0.204723 -0.294263 -1.669709 29 1 0 2.169367 -0.302359 1.818210 30 1 0 3.228463 -3.405923 0.482611 31 1 0 3.056101 1.863637 1.198816 32 1 0 2.582381 3.208368 -0.910295 33 1 0 3.325198 2.141056 -2.125932 34 1 0 -1.684086 -1.702670 0.595809 35 1 0 4.284182 -1.377189 2.312705 36 1 0 5.138319 0.789567 0.653270 37 1 0 1.512524 3.058983 -3.086524 38 1 0 -2.770024 -0.043069 -1.742487 39 1 0 -4.319951 -1.229647 0.581138 40 1 0 -3.789844 -1.934196 -2.258699 41 1 0 -2.541682 -0.176339 2.178633 42 1 0 -3.695043 1.708120 0.062491 43 1 0 -5.871022 -0.841035 -0.811098 44 1 0 -1.341187 1.727294 2.601950 45 1 0 -4.580404 1.779657 2.215944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4106903 0.1311211 0.1277622 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2283.9832428595 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87195998 A.U. after 12 cycles Convg = 0.4522D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001916484 RMS 0.000548343 Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 5.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00234 0.00309 0.00491 0.00513 Eigenvalues --- 0.00530 0.00677 0.01009 0.01203 0.01238 Eigenvalues --- 0.01263 0.01331 0.01341 0.01346 0.01373 Eigenvalues --- 0.01378 0.01402 0.02007 0.02803 0.02987 Eigenvalues --- 0.03259 0.03297 0.04352 0.04443 0.04535 Eigenvalues --- 0.04682 0.04712 0.04830 0.04854 0.04950 Eigenvalues --- 0.05174 0.05250 0.05302 0.05436 0.05530 Eigenvalues --- 0.05706 0.05857 0.05900 0.06007 0.06140 Eigenvalues --- 0.06332 0.06504 0.06673 0.06819 0.06985 Eigenvalues --- 0.07044 0.07266 0.07698 0.07846 0.08258 Eigenvalues --- 0.09062 0.09422 0.10231 0.11083 0.11134 Eigenvalues --- 0.11253 0.11882 0.12838 0.13625 0.13775 Eigenvalues --- 0.14320 0.14482 0.15883 0.15953 0.16002 Eigenvalues --- 0.16015 0.16084 0.16120 0.16236 0.16471 Eigenvalues --- 0.16654 0.17263 0.17410 0.18363 0.18676 Eigenvalues --- 0.19192 0.19520 0.19919 0.20119 0.21158 Eigenvalues --- 0.22108 0.24781 0.25529 0.25726 0.26728 Eigenvalues --- 0.26811 0.27028 0.27173 0.27753 0.27812 Eigenvalues --- 0.28266 0.30114 0.31695 0.34057 0.34194 Eigenvalues --- 0.34229 0.34283 0.34303 0.34337 0.34371 Eigenvalues --- 0.34380 0.34393 0.34415 0.34436 0.34520 Eigenvalues --- 0.34681 0.35847 0.37478 0.37776 0.38038 Eigenvalues --- 0.38830 0.39819 0.40545 0.41198 0.41353 Eigenvalues --- 0.41427 0.41668 0.41678 0.41849 0.42903 Eigenvalues --- 0.49505 0.51115 0.51233 0.51318 0.51366 Eigenvalues --- 0.51399 0.51409 0.51527 3.913551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.333 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.38068 -0.38068 Cosine: 0.993 > 0.500 Length: 1.239 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.11654899 RMS(Int)= 0.02801902 Iteration 2 RMS(Cart)= 0.02099231 RMS(Int)= 0.00639034 Iteration 3 RMS(Cart)= 0.00606882 RMS(Int)= 0.00019957 Iteration 4 RMS(Cart)= 0.00018988 RMS(Int)= 0.00005991 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005991 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67085 -0.00156 0.00079 0.00277 0.00355 2.67441 R2 2.65097 -0.00075 0.00035 0.00192 0.00227 2.65324 R3 2.90210 -0.00010 -0.00081 -0.00389 -0.00470 2.89740 R4 2.08020 0.00068 -0.00070 -0.00296 -0.00366 2.07654 R5 2.72076 -0.00062 -0.00011 -0.00105 -0.00116 2.71960 R6 2.70030 -0.00066 0.00062 0.00227 0.00289 2.70319 R7 2.88742 -0.00099 0.00081 0.00312 0.00393 2.89135 R8 2.69315 0.00093 0.00053 0.00269 0.00322 2.69637 R9 2.07662 -0.00029 0.00005 0.00002 0.00007 2.07669 R10 2.90104 -0.00116 0.00125 0.00531 0.00656 2.90760 R11 2.87306 -0.00070 0.00031 0.00072 0.00103 2.87409 R12 2.07573 -0.00004 0.00004 0.00039 0.00043 2.07616 R13 2.86777 0.00002 0.00043 0.00217 0.00260 2.87037 R14 2.07624 -0.00022 -0.00011 -0.00072 -0.00084 2.07541 R15 2.07016 0.00025 -0.00049 -0.00201 -0.00250 2.06767 R16 2.89920 -0.00068 0.00002 -0.00069 -0.00067 2.89853 R17 2.69861 0.00033 0.00053 0.00184 0.00237 2.70098 R18 2.07445 0.00028 -0.00013 -0.00026 -0.00039 2.07406 R19 1.83322 -0.00077 0.00026 0.00120 0.00146 1.83468 R20 2.68128 0.00068 -0.00026 -0.00027 -0.00053 2.68075 R21 2.08540 0.00002 -0.00005 -0.00055 -0.00060 2.08480 R22 2.68696 0.00114 -0.00041 -0.00113 -0.00154 2.68542 R23 2.08205 0.00026 -0.00008 -0.00045 -0.00053 2.08152 R24 2.07370 -0.00017 -0.00007 -0.00040 -0.00047 2.07323 R25 2.89557 0.00028 -0.00122 -0.00524 -0.00652 2.88905 R26 2.70794 -0.00192 0.00115 0.00414 0.00531 2.71326 R27 2.08249 0.00047 -0.00019 -0.00058 -0.00077 2.08172 R28 1.84093 -0.00088 0.00079 0.00313 0.00392 1.84485 R29 1.84474 -0.00159 0.00082 0.00294 0.00376 1.84850 R30 1.83087 -0.00064 0.00014 0.00067 0.00081 1.83169 R31 2.90169 -0.00046 -0.00076 -0.00373 -0.00458 2.89711 R32 2.69657 -0.00125 -0.00079 -0.00377 -0.00456 2.69201 R33 2.07787 0.00071 -0.00012 -0.00047 -0.00060 2.07728 R34 2.68279 -0.00175 0.00104 0.00462 0.00576 2.68855 R35 2.87949 -0.00023 0.00020 0.00126 0.00144 2.88093 R36 2.70740 -0.00102 0.00306 0.01298 0.01604 2.72344 R37 2.07381 0.00087 -0.00141 -0.00605 -0.00746 2.06635 R38 1.83135 0.00068 0.00020 0.00118 0.00138 1.83273 R39 2.89764 -0.00127 -0.00015 -0.00062 -0.00071 2.89692 R40 2.64126 -0.00033 0.00059 0.00309 0.00369 2.64495 R41 2.08964 0.00041 -0.00035 -0.00185 -0.00220 2.08745 R42 2.67807 0.00052 0.00058 0.00299 0.00358 2.68165 R43 2.08083 -0.00009 -0.00013 -0.00071 -0.00083 2.08000 R44 1.82483 0.00086 -0.00096 -0.00373 -0.00469 1.82013 R45 1.83516 -0.00042 0.00028 0.00129 0.00158 1.83673 R46 1.83670 -0.00044 0.00024 0.00109 0.00133 1.83803 A1 1.98465 -0.00008 0.00145 0.00646 0.00791 1.99255 A2 1.89926 0.00015 -0.00079 -0.00197 -0.00280 1.89646 A3 1.82094 -0.00036 0.00010 0.00087 0.00090 1.82184 A4 1.89314 -0.00008 0.00024 0.00167 0.00193 1.89507 A5 1.93396 -0.00019 0.00130 0.00325 0.00453 1.93849 A6 1.93129 0.00060 -0.00246 -0.01097 -0.01344 1.91785 A7 2.00276 -0.00034 0.00167 0.00626 0.00792 2.01068 A8 1.99263 -0.00005 0.00107 0.00331 0.00439 1.99702 A9 1.92751 0.00006 0.00152 0.00490 0.00642 1.93393 A10 2.00583 0.00032 -0.00044 -0.00376 -0.00428 2.00154 A11 1.85769 -0.00028 -0.00056 -0.00071 -0.00133 1.85637 A12 1.85729 -0.00059 0.00165 0.00800 0.00965 1.86694 A13 1.88607 0.00005 0.00006 0.00108 0.00116 1.88723 A14 1.92711 0.00045 -0.00221 -0.00939 -0.01163 1.91548 A15 1.95735 0.00019 0.00097 0.00248 0.00342 1.96077 A16 1.85899 -0.00005 -0.00056 -0.00197 -0.00253 1.85646 A17 1.90388 -0.00002 0.00056 0.00394 0.00450 1.90838 A18 1.96012 0.00019 -0.00163 -0.00626 -0.00789 1.95223 A19 1.88730 -0.00046 0.00011 -0.00032 -0.00022 1.88708 A20 1.89488 0.00015 0.00060 0.00244 0.00304 1.89792 A21 1.88734 -0.00095 0.00126 0.00609 0.00733 1.89468 A22 1.92434 0.00022 -0.00044 -0.00246 -0.00290 1.92145 A23 1.92473 0.00045 -0.00041 -0.00034 -0.00078 1.92395 A24 1.89790 0.00046 -0.00281 -0.01350 -0.01630 1.88160 A25 1.91760 0.00044 0.00046 0.00332 0.00377 1.92137 A26 1.91161 -0.00061 0.00189 0.00667 0.00857 1.92018 A27 1.92648 -0.00047 0.00010 0.00020 0.00032 1.92680 A28 1.91438 0.00111 -0.00293 -0.01061 -0.01354 1.90084 A29 1.90440 -0.00030 0.00235 0.00892 0.01124 1.91564 A30 1.88164 -0.00073 0.00241 0.00876 0.01117 1.89281 A31 1.91591 0.00015 0.00000 0.00015 0.00013 1.91603 A32 1.92103 0.00025 -0.00197 -0.00762 -0.00957 1.91146 A33 1.89142 0.00041 -0.00161 -0.00763 -0.00924 1.88218 A34 1.91693 0.00042 -0.00064 -0.00266 -0.00333 1.91359 A35 1.93088 -0.00109 0.00305 0.01060 0.01367 1.94454 A36 1.88039 0.00008 -0.00137 -0.00368 -0.00501 1.87538 A37 1.91964 0.00035 -0.00040 -0.00107 -0.00147 1.91817 A38 1.90169 -0.00062 0.00187 0.00783 0.00970 1.91139 A39 1.91370 0.00086 -0.00255 -0.01111 -0.01363 1.90007 A40 1.89149 -0.00144 0.00250 0.01041 0.01291 1.90439 A41 1.89684 0.00006 -0.00056 -0.00296 -0.00350 1.89334 A42 1.89666 -0.00007 0.00040 0.00253 0.00294 1.89960 A43 1.93893 0.00059 -0.00139 -0.00610 -0.00749 1.93144 A44 1.95242 0.00095 -0.00121 -0.00563 -0.00689 1.94553 A45 1.88643 -0.00012 0.00029 0.00186 0.00214 1.88857 A46 1.96061 -0.00025 -0.00172 -0.00852 -0.01023 1.95039 A47 1.88736 -0.00062 0.00215 0.01132 0.01360 1.90096 A48 1.89239 0.00059 -0.00077 -0.00284 -0.00367 1.88871 A49 1.90009 0.00034 0.00166 0.00569 0.00721 1.90731 A50 1.90910 -0.00035 0.00001 -0.00034 -0.00036 1.90875 A51 1.91392 0.00029 -0.00133 -0.00534 -0.00663 1.90728 A52 1.82975 0.00159 -0.00390 -0.01599 -0.01989 1.80985 A53 1.82582 0.00022 -0.00086 -0.00236 -0.00322 1.82260 A54 1.87496 0.00094 -0.00137 -0.00659 -0.00796 1.86700 A55 1.95077 -0.00054 0.00266 0.00851 0.01088 1.96165 A56 1.90138 -0.00051 0.00005 0.00036 0.00053 1.90192 A57 1.90034 -0.00033 0.00288 0.01185 0.01486 1.91520 A58 1.91520 0.00075 -0.00105 -0.00138 -0.00238 1.91282 A59 1.87065 0.00060 -0.00345 -0.01384 -0.01736 1.85329 A60 1.92545 0.00003 -0.00110 -0.00568 -0.00696 1.91849 A61 1.96817 -0.00010 0.00025 0.00063 0.00078 1.96896 A62 1.95115 -0.00067 0.00290 0.00845 0.01115 1.96230 A63 1.88855 -0.00022 -0.00665 -0.02400 -0.03063 1.85792 A64 1.88804 0.00056 -0.00019 0.00014 -0.00023 1.88781 A65 1.92422 0.00065 0.00329 0.01329 0.01679 1.94102 A66 1.88912 -0.00028 0.00142 0.00577 0.00717 1.89629 A67 1.92258 -0.00004 -0.00078 -0.00391 -0.00502 1.91755 A68 1.85234 -0.00059 -0.00334 -0.01534 -0.01869 1.83365 A69 1.94550 0.00012 -0.00073 -0.00157 -0.00232 1.94318 A70 1.90156 -0.00017 0.00018 0.00014 0.00032 1.90188 A71 1.90294 0.00009 -0.00024 -0.00137 -0.00162 1.90132 A72 1.87224 -0.00050 0.00136 0.00587 0.00727 1.87951 A73 1.90903 -0.00020 0.00139 0.00567 0.00704 1.91608 A74 1.93270 0.00066 -0.00198 -0.00886 -0.01086 1.92183 A75 1.90617 0.00025 0.00093 0.00319 0.00394 1.91011 A76 1.90019 -0.00026 -0.00093 -0.00307 -0.00399 1.89620 A77 1.90674 -0.00010 -0.00003 0.00017 0.00015 1.90688 A78 1.93367 -0.00041 0.00191 0.00741 0.00939 1.94307 A79 1.87700 0.00002 0.00013 0.00145 0.00163 1.87863 A80 1.93966 0.00051 -0.00196 -0.00896 -0.01097 1.92869 A81 1.89147 -0.00091 0.00368 0.01470 0.01838 1.90986 A82 1.87878 0.00063 -0.00152 -0.00748 -0.00900 1.86978 A83 1.84967 0.00029 0.00013 -0.00006 0.00007 1.84974 D1 1.06083 -0.00011 0.00327 0.01468 0.01794 1.07877 D2 -1.05124 -0.00006 0.00257 0.00969 0.01224 -1.03900 D3 -3.11327 -0.00063 0.00574 0.02286 0.02861 -3.08466 D4 1.00682 0.00024 -0.01401 -0.05317 -0.06716 0.93966 D5 3.12232 0.00032 -0.01389 -0.05024 -0.06412 3.05820 D6 -1.03764 0.00089 -0.01596 -0.06072 -0.07670 -1.11434 D7 1.01910 0.00049 -0.00139 -0.00589 -0.00728 1.01182 D8 3.12013 -0.00000 0.00160 0.00564 0.00721 3.12735 D9 -1.02402 0.00056 -0.00193 -0.00933 -0.01127 -1.03529 D10 -1.14819 0.00055 -0.00283 -0.01367 -0.01649 -1.16467 D11 0.95284 0.00005 0.00016 -0.00214 -0.00199 0.95085 D12 3.09188 0.00062 -0.00337 -0.01711 -0.02047 3.07140 D13 3.01013 0.00046 -0.00306 -0.01191 -0.01495 2.99518 D14 -1.17203 -0.00003 -0.00007 -0.00038 -0.00045 -1.17248 D15 0.96701 0.00053 -0.00360 -0.01535 -0.01893 0.94807 D16 1.01193 -0.00013 -0.00181 -0.00647 -0.00829 1.00364 D17 -3.12038 0.00019 -0.00363 -0.01407 -0.01771 -3.13809 D18 -1.07831 0.00033 -0.00293 -0.01027 -0.01322 -1.09154 D19 -2.88840 -0.00032 0.03273 0.10179 0.13452 -2.75388 D20 1.32187 -0.00043 0.03563 0.11591 0.15155 1.47342 D21 -0.79132 -0.00010 0.03382 0.10941 0.14323 -0.64809 D22 -0.96876 0.00024 -0.00062 -0.00273 -0.00332 -0.97209 D23 -3.03957 0.00074 -0.00182 -0.00705 -0.00887 -3.04844 D24 1.13802 -0.00006 0.00094 0.00328 0.00428 1.14230 D25 3.12656 0.00020 -0.00210 -0.00647 -0.00860 3.11795 D26 1.05575 0.00070 -0.00331 -0.01080 -0.01415 1.04160 D27 -1.04985 -0.00011 -0.00055 -0.00046 -0.00100 -1.05085 D28 1.05673 -0.00004 -0.00043 -0.00029 -0.00072 1.05601 D29 -1.01408 0.00046 -0.00163 -0.00462 -0.00626 -1.02035 D30 -3.11968 -0.00034 0.00113 0.00572 0.00688 -3.11280 D31 1.28895 -0.00016 0.03675 0.13703 0.17382 1.46277 D32 -2.85498 -0.00031 0.03962 0.14678 0.18642 -2.66856 D33 -0.81230 -0.00035 0.03948 0.14772 0.18716 -0.62515 D34 -0.89606 0.00008 0.00148 0.00360 0.00507 -0.89099 D35 1.22633 0.00009 0.00254 0.00744 0.00998 1.23631 D36 -2.96520 0.00055 0.00039 -0.00217 -0.00179 -2.96699 D37 -2.98892 -0.00012 0.00267 0.00881 0.01148 -2.97744 D38 -0.86653 -0.00011 0.00373 0.01265 0.01639 -0.85014 D39 1.22512 0.00035 0.00158 0.00304 0.00462 1.22974 D40 1.20384 -0.00012 0.00285 0.00983 0.01266 1.21650 D41 -2.95696 -0.00012 0.00391 0.01366 0.01757 -2.93938 D42 -0.86530 0.00034 0.00176 0.00405 0.00580 -0.85950 D43 1.19376 0.00016 -0.00722 -0.01398 -0.02119 1.17257 D44 -2.98042 0.00006 -0.00775 -0.01693 -0.02469 -3.00510 D45 -0.93148 -0.00009 -0.00749 -0.01494 -0.02245 -0.95393 D46 -2.94027 0.00048 -0.00742 -0.01612 -0.02352 -2.96379 D47 -0.83127 0.00038 -0.00795 -0.01907 -0.02701 -0.85828 D48 1.21767 0.00023 -0.00769 -0.01708 -0.02478 1.19289 D49 -0.85428 0.00013 -0.00789 -0.01878 -0.02665 -0.88093 D50 1.25473 0.00003 -0.00842 -0.02173 -0.03015 1.22458 D51 -2.97952 -0.00011 -0.00816 -0.01974 -0.02792 -3.00743 D52 -3.03875 0.00026 -0.01065 -0.02359 -0.03431 -3.07306 D53 1.14719 0.00039 -0.01309 -0.03295 -0.04597 1.10122 D54 -0.92687 0.00007 -0.01228 -0.03136 -0.04361 -0.97047 D55 -0.94912 0.00023 -0.01206 -0.03073 -0.04287 -0.99199 D56 -3.04637 0.00037 -0.01450 -0.04010 -0.05453 -3.10090 D57 1.16276 0.00004 -0.01369 -0.03850 -0.05217 1.11059 D58 1.14289 0.00003 -0.01119 -0.02887 -0.04015 1.10274 D59 -0.95436 0.00017 -0.01363 -0.03823 -0.05181 -1.00617 D60 -3.02841 -0.00016 -0.01282 -0.03663 -0.04945 -3.07786 D61 0.89523 -0.00025 -0.00080 -0.00078 -0.00158 0.89366 D62 -1.23386 0.00060 -0.00392 -0.01157 -0.01550 -1.24936 D63 2.95119 -0.00028 -0.00172 -0.00216 -0.00388 2.94730 D64 2.98591 0.00038 -0.00283 -0.00819 -0.01103 2.97489 D65 0.85682 0.00123 -0.00596 -0.01898 -0.02495 0.83187 D66 -1.24132 0.00035 -0.00376 -0.00957 -0.01333 -1.25465 D67 -1.20465 0.00032 -0.00378 -0.01207 -0.01584 -1.22049 D68 2.94944 0.00118 -0.00690 -0.02286 -0.02976 2.91968 D69 0.85130 0.00030 -0.00470 -0.01346 -0.01814 0.83316 D70 -0.67839 -0.00085 0.01549 0.04751 0.06292 -0.61547 D71 -2.77671 -0.00049 0.01561 0.04816 0.06376 -2.71295 D72 1.41710 -0.00037 0.01529 0.04709 0.06247 1.47957 D73 -2.81053 -0.00013 0.00356 -0.00091 0.00262 -2.80791 D74 -0.68974 -0.00009 0.00449 0.00201 0.00649 -0.68325 D75 1.40111 -0.00010 0.00495 0.00406 0.00905 1.41016 D76 -2.87103 -0.00005 0.02833 0.10453 0.13286 -2.73816 D77 1.32944 0.00043 0.02828 0.10525 0.13357 1.46301 D78 -0.78037 -0.00049 0.02972 0.11101 0.14069 -0.63968 D79 -3.03604 0.00026 0.00493 0.00996 0.01493 -3.02111 D80 1.12780 0.00001 0.00450 0.00596 0.01047 1.13827 D81 -0.97284 0.00048 0.00409 0.00555 0.00966 -0.96317 D82 -0.94619 -0.00044 0.00765 0.02258 0.03029 -0.91590 D83 -3.06553 -0.00069 0.00721 0.01857 0.02582 -3.03971 D84 1.11701 -0.00022 0.00681 0.01817 0.02502 1.14203 D85 1.14489 -0.00009 0.00703 0.01931 0.02634 1.17123 D86 -0.97445 -0.00034 0.00660 0.01531 0.02188 -0.95257 D87 -3.07509 0.00012 0.00619 0.01490 0.02107 -3.05402 D88 -3.06623 -0.00017 -0.00174 -0.00758 -0.00925 -3.07548 D89 1.08219 0.00030 -0.00194 -0.00758 -0.00962 1.07258 D90 -1.00590 0.00035 -0.00217 -0.00743 -0.00956 -1.01546 D91 0.87127 0.00003 -0.00925 -0.02742 -0.03676 0.83451 D92 2.99349 0.00027 -0.00775 -0.02160 -0.02953 2.96396 D93 -1.20708 0.00041 -0.01259 -0.03966 -0.05227 -1.25935 D94 2.98260 -0.00045 -0.00815 -0.02231 -0.03052 2.95208 D95 -1.17837 -0.00021 -0.00665 -0.01650 -0.02328 -1.20165 D96 0.90425 -0.00007 -0.01149 -0.03456 -0.04602 0.85823 D97 -1.20957 0.00036 -0.01215 -0.03809 -0.05014 -1.25971 D98 0.91264 0.00060 -0.01064 -0.03227 -0.04291 0.86974 D99 2.99526 0.00074 -0.01549 -0.05033 -0.06564 2.92962 D100 -2.86472 -0.00094 -0.02702 -0.12321 -0.15035 -3.01506 D101 1.27759 -0.00043 -0.02968 -0.13311 -0.16266 1.11493 D102 -0.77962 -0.00164 -0.02412 -0.11190 -0.13603 -0.91565 D103 -1.11786 -0.00016 -0.00142 -0.00157 -0.00292 -1.12078 D104 3.10255 0.00049 -0.00277 -0.00795 -0.01068 3.09187 D105 0.99142 -0.00027 -0.00032 0.00360 0.00332 0.99474 D106 -0.85566 -0.00039 0.00556 0.01714 0.02275 -0.83291 D107 -2.96912 0.00012 0.00322 0.00803 0.01131 -2.95781 D108 1.19294 -0.00027 0.00623 0.02081 0.02707 1.22001 D109 -2.95718 -0.00011 0.00980 0.03285 0.04268 -2.91450 D110 1.21256 0.00040 0.00747 0.02374 0.03124 1.24379 D111 -0.90857 0.00000 0.01048 0.03652 0.04699 -0.86158 D112 1.22205 -0.00027 0.00793 0.02606 0.03397 1.25602 D113 -0.89141 0.00024 0.00560 0.01696 0.02253 -0.86887 D114 -3.01254 -0.00016 0.00861 0.02973 0.03829 -2.97425 D115 1.96808 0.00167 0.09481 0.34995 0.44504 2.41312 D116 -2.17638 0.00110 0.09618 0.35317 0.44919 -1.72718 D117 -0.09261 0.00114 0.09950 0.36620 0.46558 0.37297 D118 0.96967 0.00044 -0.00065 -0.00351 -0.00420 0.96547 D119 3.06262 0.00002 -0.00002 -0.00068 -0.00072 3.06191 D120 -1.09760 0.00041 -0.00119 -0.00629 -0.00748 -1.10508 D121 3.04996 -0.00001 0.00001 -0.00058 -0.00060 3.04936 D122 -1.14027 -0.00043 0.00063 0.00226 0.00288 -1.13739 D123 0.98269 -0.00004 -0.00054 -0.00335 -0.00388 0.97881 D124 -1.13605 0.00037 -0.00080 -0.00456 -0.00536 -1.14141 D125 0.95691 -0.00004 -0.00018 -0.00173 -0.00188 0.95503 D126 3.07987 0.00034 -0.00135 -0.00733 -0.00864 3.07122 D127 -1.08592 -0.00029 0.00205 0.00799 0.01003 -1.07589 D128 3.08895 -0.00004 0.00203 0.00636 0.00836 3.09730 D129 1.00690 0.00013 0.00065 0.00095 0.00164 1.00854 D130 3.06169 0.00011 -0.00133 -0.00162 -0.00305 3.05864 D131 0.96516 0.00022 -0.00307 -0.00815 -0.01117 0.95400 D132 -1.12056 0.00013 -0.00321 -0.00898 -0.01214 -1.13270 Item Value Threshold Converged? Maximum Force 0.001916 0.002500 YES RMS Force 0.000548 0.001667 YES Maximum Displacement 0.845224 0.010000 NO RMS Displacement 0.126863 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415234 0.000000 3 O 1.404034 2.366652 0.000000 4 C 1.533236 2.396278 2.386190 0.000000 5 C 2.410115 1.439151 2.921515 2.868937 0.000000 6 C 2.382907 2.829930 1.430466 3.708286 3.426780 7 C 2.521585 2.864931 2.946827 1.530038 2.511286 8 O 2.492730 3.690675 2.843389 1.426859 4.196383 9 C 2.933713 2.474300 3.535557 2.515858 1.538634 10 C 3.689054 2.370205 4.281881 4.226420 1.520902 11 C 3.652133 4.042326 2.395072 4.726426 4.200890 12 O 3.765959 4.135078 4.258651 2.408605 3.752330 13 O 3.631550 3.023398 4.587311 3.021548 2.444099 14 O 4.128843 2.827039 4.484686 5.063055 2.397490 15 C 4.880652 5.074982 3.761993 6.118223 5.287580 16 O 3.924626 4.022647 2.822904 4.765693 3.673420 17 C 6.155544 6.326978 4.938889 7.246606 6.283320 18 O 5.279000 5.681386 4.208039 6.562351 6.191883 19 C 5.281043 5.413581 4.103822 5.974462 4.910954 20 C 6.280234 6.292685 5.114664 7.196376 5.902796 21 O 7.215563 7.245328 6.103526 8.429943 7.255718 22 O 5.860093 5.799021 4.870401 6.343747 4.962533 23 O 7.572766 7.642585 6.352865 8.378673 7.168197 24 H 1.098856 1.995750 2.070744 2.168962 3.300138 25 H 2.123153 2.595488 3.305683 1.098936 3.184746 26 H 2.697673 2.079800 2.638750 3.308433 1.098657 27 H 2.854001 3.479107 2.081279 4.200628 4.344874 28 H 2.510916 2.370632 2.079920 3.953572 2.946323 29 H 2.805745 3.302078 2.670986 2.163557 2.829760 30 H 2.847518 4.051867 3.393787 1.956365 4.789996 31 H 3.872512 3.388014 4.204448 3.463613 2.145372 32 H 4.522575 3.321842 4.990686 4.839337 2.142072 33 H 3.905911 2.554924 4.793244 4.313378 2.143454 34 H 3.979610 4.675777 2.589647 4.833892 4.876243 35 H 3.814930 4.469246 4.283207 2.324338 4.359772 36 H 4.048403 3.734112 4.969945 3.075452 3.234197 37 H 4.869096 3.504713 5.351117 5.781829 3.197496 38 H 4.958058 4.855072 4.068805 6.302318 5.042023 39 H 6.494679 6.877739 5.174460 7.477623 6.889423 40 H 6.091111 6.363737 5.091897 7.433007 6.860086 41 H 5.508879 5.900037 4.214174 6.060434 5.503422 42 H 6.384602 6.151659 5.384930 7.373054 5.674577 43 H 7.995359 8.113802 6.817234 9.163997 8.122823 44 H 5.522072 5.538772 4.603362 5.787700 4.625590 45 H 7.784490 7.779851 6.623709 8.471881 7.133539 6 7 8 9 10 6 C 0.000000 7 C 4.222811 0.000000 8 O 4.223785 2.377219 0.000000 9 C 4.473114 1.533834 3.742711 0.000000 10 C 4.461489 3.869011 5.616961 2.534317 0.000000 11 C 1.518937 4.876164 5.081388 5.148374 5.196143 12 O 5.599978 1.429297 2.762983 2.404821 4.916478 13 O 5.528950 2.417953 4.263049 1.418590 2.855718 14 O 4.198555 4.908749 6.386927 3.763656 1.421061 15 C 2.522968 6.328989 6.512459 6.432057 5.993274 16 O 2.404732 4.465779 5.304432 4.510085 4.586121 17 C 3.889685 7.223406 7.572558 7.317200 6.939590 18 O 2.956139 7.051622 6.770620 7.323784 6.958858 19 C 3.700639 5.494680 6.364125 5.579857 5.729140 20 C 4.320516 6.854488 7.633369 6.804536 6.482224 21 O 4.888027 8.470107 8.831398 8.428175 7.696570 22 O 4.695574 5.542346 6.847337 5.426682 5.620824 23 O 5.648458 7.930602 8.706858 7.939979 7.745287 24 H 2.699026 3.470231 2.823710 3.888270 4.360726 25 H 4.493194 2.143626 2.074428 2.733276 4.277124 26 H 2.946873 2.805517 4.433872 2.150817 2.143364 27 H 1.098259 4.993533 4.508902 5.367486 5.324274 28 H 1.094162 4.386376 4.772080 4.261604 3.678093 29 H 3.897082 1.097546 2.626663 2.167184 4.264657 30 H 4.659006 3.180591 0.970869 4.416567 6.120558 31 H 5.049190 2.168011 4.534701 1.103228 2.835276 32 H 5.232879 4.146797 6.190827 2.673474 1.101491 33 H 5.073391 4.149637 5.740117 2.831183 1.097108 34 H 2.137002 5.019703 4.874919 5.586046 6.038754 35 H 5.695761 1.912266 2.179465 3.183057 5.620195 36 H 6.074100 2.372800 4.081513 1.913300 3.811845 37 H 5.026531 5.683040 7.142383 4.452035 1.939853 38 H 2.731208 6.497777 6.907597 6.351750 5.485412 39 H 4.270864 7.490315 7.599957 7.788807 7.707868 40 H 3.766695 7.913060 7.701156 8.079375 7.476099 41 H 3.982694 5.628732 6.199822 5.993751 6.507224 42 H 4.515902 6.990020 7.997010 6.697084 6.002518 43 H 5.650338 9.196639 9.463941 9.237650 8.616771 44 H 4.720507 4.849368 6.243638 4.835383 5.426250 45 H 6.064374 7.853234 8.847840 7.789214 7.659843 11 12 13 14 15 11 C 0.000000 12 O 6.207082 0.000000 13 O 6.399742 2.697758 0.000000 14 O 4.842395 6.112293 4.233614 0.000000 15 C 1.528818 7.691414 7.633106 5.295002 0.000000 16 O 1.435795 5.756293 5.859224 4.357867 2.418346 17 C 2.544313 8.518242 8.612809 6.240346 1.533086 18 O 2.404723 8.385856 8.443798 6.252435 1.424551 19 C 2.381107 6.646962 6.973290 5.470957 2.864399 20 C 2.929801 8.079460 8.147164 5.902348 2.541295 21 O 3.758111 9.807567 9.661574 6.780904 2.383020 22 O 3.595712 6.552468 6.798038 5.516204 4.143423 23 O 4.186885 9.055924 9.312431 7.206713 3.759331 24 H 4.142930 4.560694 4.338537 4.644142 5.187674 25 H 5.653863 2.625832 2.683026 5.220570 6.969125 26 H 3.370770 4.131159 3.359761 2.564997 4.459498 27 H 2.129245 6.307130 6.307594 4.979163 2.710716 28 H 2.155437 5.806667 5.211982 3.211739 2.795211 29 H 4.234216 2.072619 3.352149 5.122115 5.728299 30 H 5.667605 3.444553 4.716877 6.853870 7.014780 31 H 5.445154 2.754544 2.059526 4.034673 6.695716 32 H 5.744663 5.025119 2.986442 2.082645 6.553203 33 H 6.011229 5.031214 2.603702 2.089108 6.820899 34 H 1.101601 6.228120 6.860717 5.836089 2.160457 35 H 6.352380 0.976253 3.436099 6.741745 7.858785 36 H 6.907063 2.106563 0.978187 5.187115 8.232909 37 H 5.725043 6.810910 4.673543 0.969286 6.054752 38 H 2.163433 7.906929 7.465085 4.585733 1.099247 39 H 2.865545 8.711549 9.118279 7.125935 2.142702 40 H 3.221509 9.271815 9.175622 6.619725 1.920393 41 H 2.608177 6.675257 7.405997 6.368118 3.226411 42 H 3.352614 8.253224 7.968398 5.281774 2.861675 43 H 4.442025 10.499463 10.503940 7.730627 3.130684 44 H 3.792020 5.744447 6.213166 5.568182 4.644560 45 H 4.652296 8.901587 9.157026 7.220544 4.445433 16 17 18 19 20 16 O 0.000000 17 C 2.863276 0.000000 18 O 3.655890 2.417579 0.000000 19 C 1.422722 2.495988 4.120351 0.000000 20 C 2.441569 1.524523 3.771340 1.532985 0.000000 21 O 4.110467 1.441180 2.867847 3.770100 2.447670 22 O 2.297340 3.707032 5.468929 1.399645 2.369152 23 O 3.685687 2.391890 4.783504 2.438507 1.419066 24 H 4.700594 6.587276 5.315039 6.069363 6.928479 25 H 5.696492 8.170039 7.372084 6.953808 8.131026 26 H 2.636885 5.313124 5.503254 3.825350 4.837270 27 H 3.340667 4.172500 2.571310 4.498337 4.928008 28 H 2.641509 4.170180 3.401752 3.999673 4.472950 29 H 3.728470 6.466823 6.512516 4.604638 6.036424 30 H 6.051369 8.170364 7.112846 7.164737 8.360685 31 H 4.541328 7.378612 7.734020 5.392265 6.648485 32 H 4.888825 7.310702 7.648828 5.840479 6.632503 33 H 5.546660 7.876160 7.660457 6.753033 7.514993 34 H 2.078336 2.843292 2.613106 2.625071 3.315151 35 H 6.091624 8.731097 8.408728 6.991232 8.425583 36 H 6.375816 9.179713 9.007606 7.425625 8.698452 37 H 5.291245 7.001515 6.948972 6.370214 6.694135 38 H 2.716151 2.120902 2.074805 3.312423 2.837579 39 H 3.344506 1.093465 2.566719 2.814464 2.141491 40 H 4.328101 2.563484 0.969841 4.665707 4.010299 41 H 2.065047 2.780594 4.223243 1.104629 2.171759 42 H 2.700389 2.154644 4.184257 2.141044 1.100689 43 H 4.817517 1.981937 3.380741 4.284189 2.932186 44 H 2.470138 4.408564 5.909213 1.924866 3.214991 45 H 3.868254 3.221861 5.585421 2.531087 1.928692 21 22 23 24 25 21 O 0.000000 22 O 4.795594 0.000000 23 O 2.949686 2.857904 0.000000 24 H 7.540743 6.783023 8.247476 0.000000 25 H 9.286650 7.266771 9.354606 2.412834 0.000000 26 H 6.335485 3.887956 6.079502 3.667695 3.905238 27 H 5.023985 5.626644 6.204031 2.750491 4.902929 28 H 4.973930 4.820691 5.876656 2.823038 4.563465 29 H 7.781535 4.662894 7.024710 3.828709 3.057040 30 H 9.371714 7.726881 9.469514 2.809439 2.182978 31 H 8.498430 4.969994 7.665288 4.889850 3.775613 32 H 8.082423 5.464267 7.782399 5.308281 4.924286 33 H 8.607214 6.689135 8.804118 4.395789 4.081501 34 H 4.165119 3.892449 4.326915 4.432949 5.843474 35 H 10.047042 7.045713 9.394189 4.458298 2.551083 36 H 10.305302 7.221984 9.805657 4.738663 2.685869 37 H 7.408534 6.382005 7.979628 5.261110 5.796372 38 H 2.488860 4.376099 4.138851 5.242883 7.042845 39 H 2.084177 4.083651 2.549752 6.899520 8.460805 40 H 2.482052 5.968816 4.916791 6.083630 8.201523 41 H 4.158302 2.059740 2.666752 6.264209 7.109682 42 H 2.620996 2.563108 2.078359 7.039362 8.219665 43 H 0.963172 5.290917 3.005549 8.310126 10.058958 44 H 5.608043 0.971956 3.715488 6.513643 6.714256 45 H 3.821681 2.436426 0.972643 8.554540 9.435977 26 27 28 29 30 26 H 0.000000 27 H 3.995241 0.000000 28 H 2.565564 1.796127 0.000000 29 H 2.681296 4.732883 4.226797 0.000000 30 H 5.141402 4.750429 5.183550 3.566784 0.000000 31 H 2.377510 6.038508 4.836144 2.423535 5.303387 32 H 2.525510 6.182179 4.515001 4.466660 6.785460 33 H 3.044098 5.811296 4.288537 4.776608 6.105462 34 H 4.078282 2.460225 3.051315 4.261845 5.460844 35 H 4.714819 6.266874 6.040041 2.429069 2.767666 36 H 4.041098 6.821203 5.899165 3.356014 4.522478 37 H 3.505610 5.713108 3.990742 5.993566 7.539457 38 H 4.280054 3.001386 2.552963 6.022405 7.388038 39 H 5.919735 4.427845 4.782955 6.655365 8.186464 40 H 6.170337 3.373860 4.022500 7.392244 8.022092 41 H 4.465300 4.648951 4.536319 4.637347 6.999761 42 H 4.646613 5.193305 4.396800 6.282072 8.716342 43 H 7.176485 5.718700 5.839343 8.448672 10.004780 44 H 3.613782 5.697550 4.916078 3.930821 7.163414 45 H 6.038326 6.743146 6.237501 6.935405 9.667729 31 32 33 34 35 31 H 0.000000 32 H 2.540621 0.000000 33 H 3.326571 1.781036 0.000000 34 H 5.880337 6.558999 6.818308 0.000000 35 H 3.661594 5.850506 5.692327 6.238654 0.000000 36 H 2.397392 3.862036 3.573979 7.237943 2.828989 37 H 4.725386 2.468885 2.194641 6.739674 7.453972 38 H 6.616361 6.062139 6.299285 3.069903 8.166847 39 H 7.862232 8.086088 8.628146 2.730432 8.827900 40 H 8.464615 8.157472 8.178498 3.521694 9.328059 41 H 5.842773 6.650749 7.484012 2.364471 6.894701 42 H 6.505232 6.101486 7.046517 4.007509 8.695704 43 H 9.280669 8.977943 9.538948 4.660979 10.701890 44 H 4.317587 5.223080 6.449952 3.970803 6.246532 45 H 7.385146 7.560923 8.743854 4.821410 9.309600 36 37 38 39 40 36 H 0.000000 37 H 5.650237 0.000000 38 H 8.166154 5.251451 0.000000 39 H 9.598357 7.930082 3.015376 0.000000 40 H 9.791259 7.233585 2.229967 2.814150 0.000000 41 H 7.742796 7.296287 3.948867 2.654046 4.855862 42 H 8.608590 5.990305 2.720136 3.046510 4.302081 43 H 11.112100 8.366707 3.404324 2.166372 2.940463 44 H 6.539028 6.466292 4.937899 4.681999 6.519636 45 H 9.623702 7.991041 4.743141 3.431369 5.776490 41 42 43 44 45 41 H 0.000000 42 H 3.061889 0.000000 43 H 4.492721 3.276627 0.000000 44 H 2.275720 3.467397 6.111348 0.000000 45 H 2.833097 2.326870 3.935939 3.285321 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007075 1.351357 0.708363 2 8 0 2.125465 0.167463 1.474697 3 8 0 0.778188 1.484505 0.042465 4 6 0 3.132170 1.376207 -0.332962 5 6 0 2.044169 -1.058414 0.725184 6 6 0 -0.368886 1.369146 0.889311 7 6 0 3.069988 0.138204 -1.229901 8 8 0 3.122755 2.514554 -1.193197 9 6 0 3.109949 -1.139082 -0.381615 10 6 0 2.188610 -2.187708 1.733636 11 6 0 -1.563268 0.980620 0.035106 12 8 0 4.204004 0.139082 -2.099900 13 8 0 4.408215 -1.317662 0.161536 14 8 0 1.050608 -2.199992 2.584644 15 6 0 -2.853244 0.930862 0.854112 16 8 0 -1.320224 -0.309871 -0.545469 17 6 0 -4.035219 0.378296 0.049153 18 8 0 -3.160585 2.243541 1.314287 19 6 0 -2.353649 -0.718586 -1.433793 20 6 0 -3.683384 -0.905360 -0.694223 21 8 0 -5.103704 0.159216 0.991143 22 8 0 -2.005696 -1.950086 -2.000665 23 8 0 -4.736446 -1.211160 -1.594942 24 1 0 2.152465 2.162638 1.435116 25 1 0 4.075561 1.343789 0.229730 26 1 0 1.054874 -1.131246 0.252912 27 1 0 -0.591352 2.337551 1.357150 28 1 0 -0.195763 0.611879 1.659873 29 1 0 2.149486 0.158701 -1.827282 30 1 0 3.578026 3.238484 -0.733588 31 1 0 2.865012 -2.009268 -1.013987 32 1 0 2.272936 -3.138313 1.183616 33 1 0 3.114301 -2.037889 2.303106 34 1 0 -1.669295 1.726783 -0.768340 35 1 0 4.345880 1.085310 -2.293787 36 1 0 5.012854 -1.046756 -0.558096 37 1 0 1.315435 -2.643496 3.404819 38 1 0 -2.723079 0.254533 1.710838 39 1 0 -4.333425 1.135049 -0.681644 40 1 0 -3.911973 2.129857 1.916851 41 1 0 -2.469421 0.044279 -2.224261 42 1 0 -3.548945 -1.720695 0.032875 43 1 0 -5.936562 0.449404 0.604051 44 1 0 -1.183707 -1.812955 -2.500893 45 1 0 -4.439804 -1.987617 -2.100068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4075647 0.1355255 0.1317240 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2294.2894935428 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87262652 A.U. after 14 cycles Convg = 0.4607D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006793570 RMS 0.001302192 Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.86D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00009 0.00111 0.00234 0.00334 0.00491 Eigenvalues --- 0.00522 0.00603 0.00706 0.01163 0.01207 Eigenvalues --- 0.01265 0.01297 0.01339 0.01347 0.01352 Eigenvalues --- 0.01373 0.01404 0.01894 0.02783 0.02915 Eigenvalues --- 0.03224 0.03281 0.04332 0.04476 0.04497 Eigenvalues --- 0.04619 0.04677 0.04806 0.04825 0.04913 Eigenvalues --- 0.05123 0.05190 0.05266 0.05388 0.05433 Eigenvalues --- 0.05641 0.05701 0.05934 0.05979 0.06112 Eigenvalues --- 0.06318 0.06544 0.06691 0.06807 0.07017 Eigenvalues --- 0.07079 0.07257 0.07614 0.07738 0.08244 Eigenvalues --- 0.09020 0.09420 0.10200 0.11101 0.11176 Eigenvalues --- 0.11333 0.11747 0.12377 0.13650 0.13796 Eigenvalues --- 0.14391 0.14430 0.15876 0.15901 0.15996 Eigenvalues --- 0.16009 0.16031 0.16124 0.16278 0.16489 Eigenvalues --- 0.16602 0.17507 0.17855 0.18437 0.18667 Eigenvalues --- 0.19160 0.19578 0.19921 0.20178 0.21163 Eigenvalues --- 0.22155 0.24794 0.25697 0.25834 0.26748 Eigenvalues --- 0.26803 0.26884 0.27079 0.27721 0.27799 Eigenvalues --- 0.28199 0.29851 0.31704 0.34050 0.34182 Eigenvalues --- 0.34201 0.34267 0.34303 0.34330 0.34372 Eigenvalues --- 0.34378 0.34392 0.34405 0.34445 0.34521 Eigenvalues --- 0.34681 0.35675 0.37484 0.37786 0.37896 Eigenvalues --- 0.38828 0.39848 0.40483 0.41198 0.41394 Eigenvalues --- 0.41420 0.41624 0.41676 0.41771 0.42865 Eigenvalues --- 0.49502 0.51135 0.51254 0.51328 0.51366 Eigenvalues --- 0.51400 0.51422 0.51669 3.512571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15396 -0.15396 Cosine: 0.994 > 0.970 Length: 0.960 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.27308558 RMS(Int)= 0.01252147 Iteration 2 RMS(Cart)= 0.02371841 RMS(Int)= 0.00033274 Iteration 3 RMS(Cart)= 0.00038312 RMS(Int)= 0.00015788 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00015788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67441 -0.00240 0.00055 0.00021 0.00086 2.67527 R2 2.65324 -0.00123 0.00035 0.00699 0.00734 2.66058 R3 2.89740 0.00067 -0.00072 -0.00909 -0.00980 2.88759 R4 2.07654 0.00168 -0.00056 -0.00343 -0.00399 2.07254 R5 2.71960 -0.00022 -0.00018 -0.00424 -0.00441 2.71519 R6 2.70319 -0.00117 0.00044 -0.00046 -0.00002 2.70317 R7 2.89135 -0.00209 0.00060 -0.00149 -0.00089 2.89046 R8 2.69637 0.00176 0.00050 0.00853 0.00903 2.70540 R9 2.07669 -0.00064 0.00001 -0.00195 -0.00194 2.07475 R10 2.90760 -0.00242 0.00101 0.00915 0.01015 2.91775 R11 2.87409 -0.00096 0.00016 -0.00425 -0.00409 2.87000 R12 2.07616 -0.00048 0.00007 0.00224 0.00231 2.07847 R13 2.87037 -0.00004 0.00040 0.00682 0.00722 2.87759 R14 2.07541 -0.00021 -0.00013 -0.00303 -0.00316 2.07225 R15 2.06767 0.00051 -0.00038 -0.00249 -0.00288 2.06479 R16 2.89853 -0.00127 -0.00010 -0.01340 -0.01361 2.88492 R17 2.70098 0.00108 0.00036 -0.00035 0.00001 2.70099 R18 2.07406 0.00031 -0.00006 0.00208 0.00202 2.07608 R19 1.83468 -0.00193 0.00022 0.00175 0.00197 1.83665 R20 2.68075 0.00102 -0.00008 0.00740 0.00732 2.68807 R21 2.08480 0.00024 -0.00009 -0.00350 -0.00360 2.08120 R22 2.68542 0.00265 -0.00024 0.00469 0.00445 2.68987 R23 2.08152 0.00044 -0.00008 -0.00186 -0.00194 2.07957 R24 2.07323 -0.00033 -0.00007 -0.00137 -0.00145 2.07179 R25 2.88905 0.00143 -0.00100 -0.00861 -0.00979 2.87925 R26 2.71326 -0.00371 0.00082 -0.00061 0.00029 2.71355 R27 2.08172 0.00061 -0.00012 0.00130 0.00118 2.08291 R28 1.84485 -0.00205 0.00060 0.00202 0.00263 1.84748 R29 1.84850 -0.00324 0.00058 -0.00094 -0.00036 1.84815 R30 1.83169 -0.00155 0.00013 0.00111 0.00123 1.83292 R31 2.89711 -0.00061 -0.00070 -0.01044 -0.01134 2.88577 R32 2.69201 -0.00062 -0.00070 -0.00526 -0.00596 2.68605 R33 2.07728 0.00145 -0.00009 -0.00059 -0.00068 2.07660 R34 2.68855 -0.00358 0.00089 0.00753 0.00860 2.69716 R35 2.88093 -0.00106 0.00022 0.00290 0.00305 2.88398 R36 2.72344 -0.00679 0.00247 0.01026 0.01273 2.73617 R37 2.06635 0.00347 -0.00115 -0.00598 -0.00713 2.05922 R38 1.83273 0.00133 0.00021 0.00475 0.00496 1.83770 R39 2.89692 -0.00270 -0.00011 -0.00196 -0.00187 2.89505 R40 2.64495 -0.00123 0.00057 0.00922 0.00979 2.65474 R41 2.08745 0.00107 -0.00034 -0.00614 -0.00648 2.08096 R42 2.68165 0.00076 0.00055 0.00936 0.00991 2.69156 R43 2.08000 -0.00010 -0.00013 -0.00231 -0.00244 2.07756 R44 1.82013 0.00407 -0.00072 0.00155 0.00083 1.82096 R45 1.83673 -0.00108 0.00024 0.00231 0.00256 1.83929 R46 1.83803 -0.00111 0.00020 0.00176 0.00196 1.83999 A1 1.99255 0.00068 0.00122 0.02223 0.02330 2.01586 A2 1.89646 0.00006 -0.00043 0.01147 0.01077 1.90723 A3 1.82184 -0.00091 0.00014 0.00024 0.00054 1.82238 A4 1.89507 -0.00130 0.00030 0.00310 0.00295 1.89802 A5 1.93849 -0.00029 0.00070 -0.01911 -0.01854 1.91995 A6 1.91785 0.00191 -0.00207 -0.01904 -0.02111 1.89674 A7 2.01068 -0.00045 0.00122 0.01120 0.01221 2.02288 A8 1.99702 0.00219 0.00068 0.00048 0.00115 1.99817 A9 1.93393 0.00045 0.00099 -0.01006 -0.00923 1.92470 A10 2.00154 0.00060 -0.00066 -0.02268 -0.02318 1.97836 A11 1.85637 -0.00066 -0.00020 0.01492 0.01468 1.87104 A12 1.86694 -0.00129 0.00149 0.02124 0.02270 1.88964 A13 1.88723 -0.00017 0.00018 0.00947 0.00973 1.89697 A14 1.91548 0.00107 -0.00179 -0.01187 -0.01382 1.90166 A15 1.96077 0.00030 0.00053 -0.00874 -0.00840 1.95237 A16 1.85646 -0.00005 -0.00039 -0.00086 -0.00117 1.85529 A17 1.90838 -0.00022 0.00069 0.01977 0.02044 1.92882 A18 1.95223 0.00083 -0.00121 -0.00076 -0.00198 1.95025 A19 1.88708 -0.00093 -0.00003 -0.01054 -0.01048 1.87660 A20 1.89792 0.00008 0.00047 0.00231 0.00269 1.90061 A21 1.89468 -0.00271 0.00113 0.01368 0.01439 1.90907 A22 1.92145 0.00057 -0.00045 -0.01255 -0.01303 1.90841 A23 1.92395 0.00115 -0.00012 0.01540 0.01466 1.93861 A24 1.88160 0.00160 -0.00251 -0.03681 -0.03925 1.84235 A25 1.92137 0.00070 0.00058 0.02250 0.02272 1.94409 A26 1.92018 -0.00132 0.00132 -0.00305 -0.00147 1.91871 A27 1.92680 -0.00109 0.00005 -0.00559 -0.00585 1.92094 A28 1.90084 0.00239 -0.00208 0.00206 0.00008 1.90092 A29 1.91564 -0.00056 0.00173 0.00439 0.00619 1.92183 A30 1.89281 -0.00151 0.00172 -0.00185 -0.00000 1.89281 A31 1.91603 0.00039 0.00002 0.00230 0.00238 1.91842 A32 1.91146 0.00040 -0.00147 -0.00138 -0.00291 1.90855 A33 1.88218 0.00163 -0.00142 -0.01513 -0.01656 1.86563 A34 1.91359 0.00129 -0.00051 -0.00573 -0.00651 1.90709 A35 1.94454 -0.00224 0.00210 -0.00376 -0.00157 1.94297 A36 1.87538 -0.00022 -0.00077 0.01157 0.01087 1.88624 A37 1.91817 0.00040 -0.00023 0.00392 0.00372 1.92188 A38 1.91139 -0.00135 0.00149 0.01025 0.01186 1.92324 A39 1.90007 0.00211 -0.00210 -0.01591 -0.01804 1.88204 A40 1.90439 -0.00340 0.00199 0.01361 0.01560 1.91999 A41 1.89334 0.00063 -0.00054 -0.01006 -0.01053 1.88281 A42 1.89960 -0.00038 0.00045 0.01117 0.01164 1.91123 A43 1.93144 0.00133 -0.00115 -0.01051 -0.01164 1.91981 A44 1.94553 0.00225 -0.00106 -0.01171 -0.01291 1.93262 A45 1.88857 -0.00045 0.00033 0.00767 0.00798 1.89654 A46 1.95039 0.00056 -0.00157 -0.02267 -0.02406 1.92633 A47 1.90096 -0.00206 0.00209 0.03857 0.04092 1.94187 A48 1.88871 0.00091 -0.00057 -0.00284 -0.00384 1.88488 A49 1.90731 0.00079 0.00111 -0.00184 -0.00099 1.90632 A50 1.90875 -0.00084 -0.00006 -0.00590 -0.00617 1.90257 A51 1.90728 0.00064 -0.00102 -0.00501 -0.00604 1.90124 A52 1.80985 0.00423 -0.00306 -0.01634 -0.01940 1.79045 A53 1.82260 0.00014 -0.00050 0.00861 0.00811 1.83071 A54 1.86700 0.00262 -0.00123 -0.01460 -0.01582 1.85117 A55 1.96165 -0.00170 0.00167 -0.01522 -0.01438 1.94728 A56 1.90192 -0.00038 0.00008 0.00133 0.00184 1.90375 A57 1.91520 -0.00101 0.00229 0.01485 0.01716 1.93236 A58 1.91282 0.00123 -0.00037 0.02480 0.02476 1.93758 A59 1.85329 0.00170 -0.00267 -0.00920 -0.01156 1.84173 A60 1.91849 0.00023 -0.00107 -0.01710 -0.01826 1.90023 A61 1.96896 -0.00023 0.00012 -0.00588 -0.00606 1.96289 A62 1.96230 -0.00103 0.00172 -0.01942 -0.01833 1.94397 A63 1.85792 -0.00057 -0.00472 0.00564 0.00122 1.85914 A64 1.88781 0.00111 -0.00004 0.01094 0.01109 1.89890 A65 1.94102 0.00103 0.00259 0.01033 0.01324 1.95426 A66 1.89629 -0.00038 0.00110 0.01064 0.01187 1.90816 A67 1.91755 -0.00014 -0.00077 -0.01876 -0.01973 1.89782 A68 1.83365 0.00078 -0.00288 -0.02490 -0.02777 1.80587 A69 1.94318 0.00023 -0.00036 0.00919 0.00866 1.95185 A70 1.90188 -0.00008 0.00005 -0.00492 -0.00490 1.89698 A71 1.90132 0.00021 -0.00025 -0.00564 -0.00597 1.89535 A72 1.87951 -0.00144 0.00112 0.00794 0.00916 1.88867 A73 1.91608 -0.00063 0.00108 0.00584 0.00693 1.92301 A74 1.92183 0.00174 -0.00167 -0.01262 -0.01437 1.90747 A75 1.91011 0.00068 0.00061 -0.00488 -0.00474 1.90537 A76 1.89620 -0.00074 -0.00061 0.00398 0.00354 1.89973 A77 1.90688 -0.00025 0.00002 0.00366 0.00376 1.91064 A78 1.94307 -0.00082 0.00145 0.00502 0.00664 1.94970 A79 1.87863 -0.00007 0.00025 0.01027 0.01064 1.88927 A80 1.92869 0.00122 -0.00169 -0.01804 -0.01982 1.90887 A81 1.90986 -0.00534 0.00283 -0.00627 -0.00344 1.90642 A82 1.86978 0.00185 -0.00139 -0.01839 -0.01978 1.85000 A83 1.84974 0.00083 0.00001 -0.00616 -0.00615 1.84358 D1 1.07877 -0.00059 0.00276 0.05288 0.05588 1.13464 D2 -1.03900 0.00058 0.00189 0.02565 0.02758 -1.01143 D3 -3.08466 -0.00119 0.00440 0.04216 0.04668 -3.03797 D4 0.93966 0.00091 -0.01034 -0.02793 -0.03839 0.90127 D5 3.05820 0.00049 -0.00987 0.00389 -0.00599 3.05221 D6 -1.11434 0.00183 -0.01181 -0.02959 -0.04127 -1.15561 D7 1.01182 0.00078 -0.00112 -0.00926 -0.01042 1.00140 D8 3.12735 -0.00013 0.00111 -0.00541 -0.00421 3.12314 D9 -1.03529 0.00113 -0.00174 -0.02390 -0.02564 -1.06093 D10 -1.16467 0.00074 -0.00254 -0.04610 -0.04865 -1.21333 D11 0.95085 -0.00017 -0.00031 -0.04225 -0.04244 0.90842 D12 3.07140 0.00109 -0.00315 -0.06074 -0.06387 3.00753 D13 2.99518 0.00075 -0.00230 -0.01279 -0.01519 2.97999 D14 -1.17248 -0.00017 -0.00007 -0.00893 -0.00897 -1.18145 D15 0.94807 0.00109 -0.00292 -0.02743 -0.03040 0.91767 D16 1.00364 -0.00086 -0.00128 -0.02224 -0.02348 0.98016 D17 -3.13809 0.00031 -0.00273 -0.02912 -0.03179 3.11330 D18 -1.09154 0.00027 -0.00204 -0.01676 -0.01862 -1.11016 D19 -2.75388 -0.00048 0.02071 -0.22306 -0.20246 -2.95634 D20 1.47342 -0.00114 0.02333 -0.17945 -0.15617 1.31725 D21 -0.64809 -0.00062 0.02205 -0.17748 -0.15526 -0.80335 D22 -0.97209 0.00037 -0.00051 -0.02747 -0.02790 -0.99999 D23 -3.04844 0.00140 -0.00137 -0.02314 -0.02447 -3.07291 D24 1.14230 -0.00021 0.00066 -0.02535 -0.02469 1.11760 D25 3.11795 0.00021 -0.00132 -0.00717 -0.00835 3.10960 D26 1.04160 0.00124 -0.00218 -0.00284 -0.00491 1.03668 D27 -1.05085 -0.00037 -0.00015 -0.00505 -0.00514 -1.05599 D28 1.05601 -0.00027 -0.00011 -0.00952 -0.00966 1.04634 D29 -1.02035 0.00076 -0.00096 -0.00519 -0.00623 -1.02658 D30 -3.11280 -0.00086 0.00106 -0.00740 -0.00645 -3.11925 D31 1.46277 -0.00076 0.02676 0.03880 0.06587 1.52863 D32 -2.66856 -0.00075 0.02870 0.02667 0.05528 -2.61328 D33 -0.62515 -0.00110 0.02882 0.04353 0.07214 -0.55301 D34 -0.89099 0.00039 0.00078 -0.01595 -0.01503 -0.90602 D35 1.23631 0.00028 0.00154 -0.01742 -0.01581 1.22050 D36 -2.96699 0.00141 -0.00028 -0.03178 -0.03198 -2.99896 D37 -2.97744 -0.00033 0.00177 -0.00824 -0.00641 -2.98385 D38 -0.85014 -0.00044 0.00252 -0.00971 -0.00719 -0.85733 D39 1.22974 0.00070 0.00071 -0.02407 -0.02335 1.20639 D40 1.21650 -0.00033 0.00195 -0.00381 -0.00181 1.21469 D41 -2.93938 -0.00044 0.00271 -0.00528 -0.00259 -2.94197 D42 -0.85950 0.00070 0.00089 -0.01964 -0.01875 -0.87825 D43 1.17257 -0.00002 -0.00326 0.08369 0.08054 1.25311 D44 -3.00510 -0.00004 -0.00380 0.07298 0.06923 -2.93587 D45 -0.95393 -0.00043 -0.00346 0.08271 0.07926 -0.87467 D46 -2.96379 0.00082 -0.00362 0.07183 0.06820 -2.89559 D47 -0.85828 0.00080 -0.00416 0.06111 0.05689 -0.80139 D48 1.19289 0.00040 -0.00381 0.07084 0.06692 1.25981 D49 -0.88093 0.00023 -0.00410 0.05980 0.05575 -0.82518 D50 1.22458 0.00021 -0.00464 0.04908 0.04444 1.26902 D51 -3.00743 -0.00019 -0.00430 0.05881 0.05447 -2.95297 D52 -3.07306 0.00029 -0.00528 0.12528 0.11987 -2.95318 D53 1.10122 0.00032 -0.00708 0.11621 0.10954 1.21076 D54 -0.97047 0.00020 -0.00671 0.10212 0.09552 -0.87495 D55 -0.99199 0.00036 -0.00660 0.09714 0.09035 -0.90164 D56 -3.10090 0.00040 -0.00840 0.08807 0.08002 -3.02088 D57 1.11059 0.00027 -0.00803 0.07398 0.06601 1.17660 D58 1.10274 0.00014 -0.00618 0.08416 0.07751 1.18025 D59 -1.00617 0.00017 -0.00798 0.07509 0.06718 -0.93899 D60 -3.07786 0.00005 -0.00761 0.06099 0.05316 -3.02470 D61 0.89366 -0.00034 -0.00024 0.04290 0.04259 0.93625 D62 -1.24936 0.00135 -0.00239 0.04881 0.04641 -1.20294 D63 2.94730 -0.00065 -0.00060 0.05962 0.05897 3.00627 D64 2.97489 0.00100 -0.00170 0.04098 0.03925 3.01413 D65 0.83187 0.00269 -0.00384 0.04689 0.04307 0.87494 D66 -1.25465 0.00070 -0.00205 0.05769 0.05562 -1.19903 D67 -1.22049 0.00080 -0.00244 0.03954 0.03711 -1.18338 D68 2.91968 0.00250 -0.00458 0.04545 0.04093 2.96061 D69 0.83316 0.00050 -0.00279 0.05625 0.05349 0.88664 D70 -0.61547 -0.00184 0.00969 -0.09215 -0.08259 -0.69806 D71 -2.71295 -0.00102 0.00982 -0.08551 -0.07557 -2.78852 D72 1.47957 -0.00082 0.00962 -0.08638 -0.07675 1.40282 D73 -2.80791 -0.00020 0.00040 -0.13372 -0.13318 -2.94109 D74 -0.68325 0.00020 0.00100 -0.14080 -0.13992 -0.82317 D75 1.41016 0.00009 0.00139 -0.13569 -0.13432 1.27585 D76 -2.73816 0.00014 0.02046 0.02522 0.04572 -2.69245 D77 1.46301 0.00068 0.02056 0.03547 0.05611 1.51912 D78 -0.63968 -0.00116 0.02166 0.04071 0.06226 -0.57742 D79 -3.02111 0.00082 0.00230 -0.09182 -0.08935 -3.11047 D80 1.13827 0.00065 0.00161 -0.11412 -0.11244 1.02583 D81 -0.96317 0.00121 0.00149 -0.10305 -0.10166 -1.06483 D82 -0.91590 -0.00087 0.00466 -0.05925 -0.05436 -0.97026 D83 -3.03971 -0.00105 0.00398 -0.08155 -0.07745 -3.11715 D84 1.14203 -0.00048 0.00385 -0.07048 -0.06666 1.07538 D85 1.17123 -0.00012 0.00406 -0.07001 -0.06596 1.10527 D86 -0.95257 -0.00029 0.00337 -0.09231 -0.08905 -1.04162 D87 -3.05402 0.00027 0.00324 -0.08124 -0.07826 -3.13228 D88 -3.07548 0.00067 -0.00142 -0.00449 -0.00589 -3.08137 D89 1.07258 0.00079 -0.00148 0.00023 -0.00164 1.07094 D90 -1.01546 0.00094 -0.00147 0.01153 0.01003 -1.00543 D91 0.83451 0.00015 -0.00566 0.07318 0.06723 0.90174 D92 2.96396 0.00042 -0.00455 0.07801 0.07334 3.03730 D93 -1.25935 0.00052 -0.00805 0.06463 0.05653 -1.20282 D94 2.95208 -0.00061 -0.00470 0.08205 0.07714 3.02922 D95 -1.20165 -0.00033 -0.00358 0.08688 0.08324 -1.11841 D96 0.85823 -0.00024 -0.00709 0.07350 0.06643 0.92466 D97 -1.25971 0.00127 -0.00772 0.06964 0.06175 -1.19796 D98 0.86974 0.00155 -0.00661 0.07447 0.06785 0.93759 D99 2.92962 0.00164 -0.01011 0.06108 0.05104 2.98066 D100 -3.01506 -0.00113 -0.02315 -0.20400 -0.22734 3.04078 D101 1.11493 0.00044 -0.02504 -0.20198 -0.22682 0.88811 D102 -0.91565 -0.00247 -0.02094 -0.19539 -0.21635 -1.13200 D103 -1.12078 -0.00023 -0.00045 0.03120 0.03089 -1.08989 D104 3.09187 0.00146 -0.00164 0.01897 0.01743 3.10931 D105 0.99474 -0.00072 0.00051 0.04060 0.04112 1.03586 D106 -0.83291 -0.00102 0.00350 -0.04279 -0.03918 -0.87209 D107 -2.95781 0.00004 0.00174 -0.04843 -0.04660 -3.00441 D108 1.22001 -0.00085 0.00417 -0.03108 -0.02688 1.19313 D109 -2.91450 -0.00031 0.00657 -0.04399 -0.03732 -2.95182 D110 1.24379 0.00074 0.00481 -0.04963 -0.04475 1.19905 D111 -0.86158 -0.00015 0.00724 -0.03228 -0.02502 -0.88660 D112 1.25602 -0.00053 0.00523 -0.03415 -0.02900 1.22702 D113 -0.86887 0.00052 0.00347 -0.03979 -0.03642 -0.90530 D114 -2.97425 -0.00037 0.00589 -0.02244 -0.01670 -2.99095 D115 2.41312 0.00259 0.06852 0.00677 0.07558 2.48870 D116 -1.72718 0.00158 0.06916 -0.00722 0.06175 -1.66543 D117 0.37297 0.00167 0.07168 0.00037 0.07194 0.44491 D118 0.96547 0.00084 -0.00065 -0.00299 -0.00375 0.96172 D119 3.06191 -0.00016 -0.00011 0.00196 0.00176 3.06366 D120 -1.10508 0.00080 -0.00115 -0.01058 -0.01175 -1.11683 D121 3.04936 -0.00003 -0.00009 0.00136 0.00124 3.05060 D122 -1.13739 -0.00103 0.00044 0.00631 0.00674 -1.13064 D123 0.97881 -0.00006 -0.00060 -0.00623 -0.00676 0.97204 D124 -1.14141 0.00085 -0.00083 -0.00578 -0.00663 -1.14804 D125 0.95503 -0.00015 -0.00029 -0.00083 -0.00112 0.95390 D126 3.07122 0.00081 -0.00133 -0.01337 -0.01463 3.05659 D127 -1.07589 -0.00077 0.00154 0.00370 0.00513 -1.07076 D128 3.09730 -0.00015 0.00129 -0.00922 -0.00792 3.08938 D129 1.00854 0.00048 0.00025 -0.01382 -0.01348 0.99507 D130 3.05864 0.00023 -0.00047 0.03183 0.03118 3.08982 D131 0.95400 0.00039 -0.00172 0.03216 0.03058 0.98458 D132 -1.13270 0.00020 -0.00187 0.02792 0.02609 -1.10661 Item Value Threshold Converged? Maximum Force 0.006794 0.002500 NO RMS Force 0.001302 0.001667 YES Maximum Displacement 1.105279 0.010000 NO RMS Displacement 0.278764 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415691 0.000000 3 O 1.407918 2.388009 0.000000 4 C 1.528049 2.401536 2.387493 0.000000 5 C 2.417805 1.436818 2.986197 2.874662 0.000000 6 C 2.387039 2.841892 1.430457 3.708168 3.481887 7 C 2.508883 2.855703 2.966616 1.529566 2.504039 8 O 2.473609 3.686983 2.800387 1.431636 4.205913 9 C 2.925859 2.469942 3.588688 2.504439 1.544005 10 C 3.689942 2.365574 4.343806 4.222604 1.518738 11 C 3.697336 4.187932 2.410541 4.770863 4.483055 12 O 3.756657 4.140568 4.262836 2.408285 3.751722 13 O 3.598644 3.010336 4.610389 2.987046 2.450448 14 O 4.196991 2.888215 4.589432 5.110759 2.410800 15 C 4.884766 5.194616 3.746669 6.126750 5.572103 16 O 4.154846 4.404277 2.946261 5.005857 4.222735 17 C 6.190170 6.541822 4.927958 7.290141 6.731436 18 O 5.089844 5.552176 4.090003 6.390371 6.242983 19 C 5.499270 5.820907 4.212568 6.225426 5.553401 20 C 6.454927 6.676502 5.187161 7.398696 6.536365 21 O 7.265565 7.486864 6.105901 8.487461 7.736047 22 O 6.186523 6.336841 5.033578 6.731993 5.751592 23 O 7.746502 8.041843 6.427445 8.588888 7.848076 24 H 1.096743 1.995008 2.059506 2.147330 3.300823 25 H 2.129014 2.626895 3.311074 1.097910 3.205972 26 H 2.733773 2.093260 2.745388 3.326412 1.099880 27 H 2.774616 3.359266 2.070723 4.145909 4.295866 28 H 2.580772 2.439107 2.089040 3.990847 2.961359 29 H 2.786106 3.271217 2.685207 2.168455 2.804233 30 H 2.846773 4.053444 3.376272 1.950084 4.791844 31 H 3.884325 3.390894 4.298292 3.462345 2.156841 32 H 4.512743 3.306550 5.068494 4.805407 2.131591 33 H 3.879220 2.525336 4.816394 4.312584 2.149526 34 H 3.946459 4.745777 2.563666 4.802061 5.112268 35 H 3.806374 4.486571 4.243389 2.336757 4.360729 36 H 4.100897 3.784675 5.058689 3.139928 3.259267 37 H 4.893380 3.521680 5.417175 5.795550 3.192516 38 H 5.070212 5.077132 4.121258 6.408786 5.372034 39 H 6.428441 6.991816 5.095188 7.414027 7.257765 40 H 6.008026 6.373993 5.036714 7.340710 7.033795 41 H 5.644652 6.210184 4.279291 6.220414 6.047716 42 H 6.639471 6.626947 5.502608 7.661481 6.384418 43 H 8.010746 8.328620 6.796751 9.179723 8.591307 44 H 5.856622 6.067688 4.766463 6.198887 5.393209 45 H 8.027380 8.253164 6.741308 8.769543 7.890804 6 7 8 9 10 6 C 0.000000 7 C 4.230513 0.000000 8 O 4.184406 2.400415 0.000000 9 C 4.518285 1.526632 3.749888 0.000000 10 C 4.525253 3.859572 5.618075 2.535296 0.000000 11 C 1.522756 5.012084 5.006369 5.406023 5.526699 12 O 5.598323 1.429303 2.786852 2.398879 4.916773 13 O 5.549535 2.418201 4.248028 1.422464 2.860718 14 O 4.313141 4.913537 6.432432 3.769765 1.423418 15 C 2.501097 6.451909 6.394651 6.693137 6.360531 16 O 2.442652 4.799705 5.377771 5.035359 5.206232 17 C 3.866014 7.442920 7.428699 7.746366 7.527994 18 O 2.862835 7.018298 6.524222 7.367730 7.045396 19 C 3.729481 5.912623 6.413010 6.236069 6.497012 20 C 4.330130 7.233682 7.625023 7.439164 7.289695 21 O 4.881259 8.706961 8.693622 8.887768 8.346608 22 O 4.740260 6.103020 7.018993 6.274288 6.574458 23 O 5.664146 8.356431 8.685349 8.644099 8.621987 24 H 2.705532 3.447537 2.785078 3.863083 4.351881 25 H 4.502011 2.149687 2.067902 2.725556 4.287306 26 H 3.050435 2.789658 4.455284 2.148538 2.144361 27 H 1.096588 4.966050 4.460791 5.329880 5.252681 28 H 1.092640 4.361157 4.776142 4.266479 3.718890 29 H 3.890665 1.098616 2.661319 2.163393 4.240444 30 H 4.650598 3.181078 0.971911 4.394831 6.106811 31 H 5.139203 2.168936 4.559123 1.101325 2.833266 32 H 5.330348 4.108045 6.170405 2.638419 1.100463 33 H 5.079427 4.173535 5.742305 2.872855 1.096344 34 H 2.137933 5.126796 4.713730 5.807198 6.315697 35 H 5.654088 1.899378 2.196897 3.180921 5.631056 36 H 6.151147 2.437378 4.171556 1.922224 3.803497 37 H 5.100880 5.673085 7.154249 4.447915 1.931576 38 H 2.763590 6.661381 6.895678 6.650946 5.914304 39 H 4.210173 7.637016 7.340991 8.140017 8.204352 40 H 3.756684 7.944313 7.495962 8.224421 7.722039 41 H 4.005564 5.979945 6.158938 6.558154 7.157595 42 H 4.544672 7.425840 8.076426 7.404776 6.922881 43 H 5.639721 9.411278 9.270995 9.684787 9.260973 44 H 4.756084 5.437872 6.445959 5.696745 6.325454 45 H 6.094969 8.366948 8.911573 8.596378 8.626438 11 12 13 14 15 11 C 0.000000 12 O 6.310386 0.000000 13 O 6.620764 2.718907 0.000000 14 O 5.202655 6.120773 4.254625 0.000000 15 C 1.523636 7.787881 7.854340 5.719214 0.000000 16 O 1.435950 6.050293 6.381284 4.932584 2.413335 17 C 2.522753 8.705202 9.007887 6.871147 1.527084 18 O 2.399478 8.329476 8.395961 6.419655 1.421397 19 C 2.380210 7.033532 7.626641 6.177627 2.855848 20 C 2.918584 8.435697 8.786459 6.691597 2.521975 21 O 3.753926 10.016583 10.096162 7.491762 2.384526 22 O 3.598307 7.102773 7.688058 6.330718 4.132777 23 O 4.187449 9.464682 10.024949 8.046893 3.755425 24 H 4.125142 4.539443 4.273304 4.730750 5.112834 25 H 5.710591 2.636520 2.642962 5.294631 6.985356 26 H 3.737530 4.108298 3.362134 2.561670 4.835761 27 H 2.101686 6.277023 6.209515 4.973012 2.606481 28 H 2.173976 5.785084 5.240023 3.302134 2.824728 29 H 4.361134 2.071356 3.358238 5.093942 5.849200 30 H 5.592931 3.434948 4.652820 6.909360 6.883108 31 H 5.798741 2.730211 2.048374 4.017617 7.075478 32 H 6.157278 4.978972 2.939668 2.075684 7.034856 33 H 6.257668 5.087082 2.661080 2.081561 7.077046 34 H 1.102227 6.293469 7.015980 6.150508 2.151839 35 H 6.343372 0.977644 3.480763 6.764956 7.835472 36 H 7.151707 2.186548 0.977997 5.200619 8.472261 37 H 6.050939 6.811538 4.679003 0.969937 6.449655 38 H 2.171072 8.053180 7.764131 5.073453 1.098887 39 H 2.822411 8.816377 9.407437 7.673708 2.142872 40 H 3.206627 9.271242 9.251900 6.962678 1.899993 41 H 2.617962 6.987007 7.942549 6.977194 3.244229 42 H 3.348779 8.678077 8.716975 6.177281 2.829956 43 H 4.432848 10.679335 10.916489 8.438772 3.150458 44 H 3.780746 6.325470 7.115026 6.294989 4.623051 45 H 4.660310 9.412515 9.998057 8.106196 4.435269 16 17 18 19 20 16 O 0.000000 17 C 2.867355 0.000000 18 O 3.652564 2.430881 0.000000 19 C 1.427273 2.492301 4.141424 0.000000 20 C 2.451627 1.526137 3.775206 1.531994 0.000000 21 O 4.144194 1.447917 2.841254 3.784550 2.465565 22 O 2.301219 3.715081 5.482775 1.404826 2.380309 23 O 3.702506 2.400445 4.819222 2.447441 1.424313 24 H 4.867662 6.508006 5.014813 6.193754 6.999631 25 H 5.988505 8.230847 7.155614 7.256959 8.385335 26 H 3.244148 5.857754 5.694890 4.523449 5.526656 27 H 3.343348 4.051308 2.377608 4.476999 4.852759 28 H 2.679683 4.216367 3.341309 4.043741 4.531219 29 H 3.988927 6.680764 6.542437 4.971437 6.364575 30 H 6.132068 7.988904 6.828215 7.195756 8.325946 31 H 5.159169 7.976801 7.914955 6.212808 7.459755 32 H 5.602614 8.068500 7.856759 6.773613 7.633679 33 H 6.108730 8.343280 7.598123 7.450151 8.230239 34 H 2.074593 2.783468 2.643219 2.612296 3.278518 35 H 6.241861 8.741157 8.256124 7.181666 8.583419 36 H 6.885563 9.570150 9.009305 8.058921 9.312822 37 H 5.851387 7.626547 7.057304 7.082422 7.501906 38 H 2.694214 2.106601 2.058769 3.263864 2.774391 39 H 3.326128 1.089691 2.622758 2.803533 2.148826 40 H 4.303184 2.458831 0.972467 4.601090 3.910858 41 H 2.062075 2.783228 4.294424 1.101199 2.173388 42 H 2.725083 2.157861 4.150646 2.147193 1.099399 43 H 4.829118 1.985968 3.417129 4.267957 2.921027 44 H 2.455386 4.399833 5.912143 1.916901 3.216070 45 H 3.889449 3.228171 5.614888 2.550676 1.929765 21 22 23 24 25 21 O 0.000000 22 O 4.828118 0.000000 23 O 2.948832 2.875190 0.000000 24 H 7.472430 7.026833 8.298321 0.000000 25 H 9.364797 7.743107 9.614358 2.390085 0.000000 26 H 6.901000 4.664279 6.810069 3.707859 3.933892 27 H 4.891521 5.627771 6.133944 2.646294 4.819026 28 H 5.061471 4.868087 5.939529 2.960375 4.646139 29 H 8.004805 5.118872 7.409820 3.808633 3.065103 30 H 9.191023 7.888664 9.404114 2.791478 2.141842 31 H 9.130570 6.003478 8.582424 4.883456 3.762705 32 H 8.917651 6.620923 8.890673 5.285420 4.887522 33 H 9.129365 7.608776 9.589799 4.339452 4.099052 34 H 4.109959 3.890517 4.301412 4.307275 5.798103 35 H 10.078047 7.379892 9.573330 4.450075 2.606343 36 H 10.729826 8.073139 10.491351 4.768564 2.752733 37 H 8.131173 7.234997 8.855702 5.293688 5.833521 38 H 2.508888 4.315066 4.083954 5.320454 7.186615 39 H 2.073054 4.087709 2.582784 6.696296 8.390669 40 H 2.338628 5.905954 4.808035 5.907593 8.086978 41 H 4.165318 2.051405 2.680371 6.293338 7.296678 42 H 2.654045 2.580896 2.067866 7.210587 8.586519 43 H 0.963613 5.286213 2.966450 8.195378 10.086021 44 H 5.626186 0.973309 3.727277 6.771584 7.214879 45 H 3.818487 2.462379 0.973681 8.681396 9.801148 26 27 28 29 30 26 H 0.000000 27 H 4.033519 0.000000 28 H 2.553790 1.792587 0.000000 29 H 2.642104 4.737682 4.139035 0.000000 30 H 5.168370 4.721881 5.244922 3.592798 0.000000 31 H 2.389181 6.061486 4.841262 2.447240 5.294256 32 H 2.535394 6.158389 4.559333 4.433423 6.739922 33 H 3.047227 5.649877 4.311798 4.781528 6.079672 34 H 4.426021 2.453307 3.060725 4.410385 5.277305 35 H 4.680071 6.217145 6.006156 2.383198 2.777267 36 H 4.052309 6.807617 5.970091 3.413928 4.564934 37 H 3.498305 5.644015 4.064209 5.957503 7.552238 38 H 4.646359 2.960674 2.643572 6.137425 7.389356 39 H 6.413190 4.282508 4.789380 6.834602 7.868843 40 H 6.457703 3.281022 4.089422 7.454402 7.787254 41 H 5.084115 4.641087 4.567876 4.985141 6.925764 42 H 5.368958 5.127167 4.478709 6.624650 8.785374 43 H 7.740845 5.594419 5.922687 8.663424 9.756974 44 H 4.344091 5.709342 4.939420 4.413228 7.357711 45 H 6.814100 6.695175 6.299658 7.384849 9.693485 31 32 33 34 35 31 H 0.000000 32 H 2.505286 0.000000 33 H 3.365800 1.784706 0.000000 34 H 6.227673 6.932011 6.997005 0.000000 35 H 3.634719 5.812859 5.764546 6.169864 0.000000 36 H 2.336841 3.766278 3.628272 7.427294 2.958419 37 H 4.708496 2.473006 2.155128 7.013776 7.471196 38 H 6.991913 6.578620 6.645415 3.073073 8.217589 39 H 8.407229 8.760840 8.987945 2.639800 8.738919 40 H 8.736534 8.521527 8.285116 3.482863 9.218196 41 H 6.587000 7.462007 8.057260 2.363499 6.997721 42 H 7.366855 7.217516 7.890627 3.982177 8.935677 43 H 9.917848 9.820570 10.048048 4.596544 10.687360 44 H 5.367952 6.306991 7.340370 3.959274 6.606874 45 H 8.411392 8.774887 9.642500 4.816437 9.583388 36 37 38 39 40 36 H 0.000000 37 H 5.645438 0.000000 38 H 8.472775 5.728073 0.000000 39 H 9.890403 8.462639 3.010057 0.000000 40 H 9.898541 7.539441 2.270158 2.713238 0.000000 41 H 8.273579 7.903991 3.929556 2.650534 4.810371 42 H 9.318595 6.925095 2.635143 3.052308 4.201706 43 H 11.513113 9.090012 3.437204 2.161558 2.844759 44 H 7.410224 7.231778 4.875765 4.661526 6.454227 45 H 10.432781 8.927948 4.667764 3.467063 5.668048 41 42 43 44 45 41 H 0.000000 42 H 3.065811 0.000000 43 H 4.469450 3.279393 0.000000 44 H 2.246215 3.483544 6.091750 0.000000 45 H 2.864280 2.300417 3.894113 3.316907 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.975252 -0.504313 -1.343979 2 8 0 2.284621 0.860210 -1.128225 3 8 0 0.708802 -0.918006 -0.888794 4 6 0 3.043181 -1.374371 -0.682573 5 6 0 2.397113 1.268829 0.244663 6 6 0 -0.378616 -0.107755 -1.344010 7 6 0 3.136615 -1.055645 0.810496 8 8 0 2.801393 -2.777974 -0.827552 9 6 0 3.439819 0.427010 1.011511 10 6 0 2.769301 2.741084 0.222086 11 6 0 -1.643414 -0.486936 -0.585528 12 8 0 4.203414 -1.816893 1.380888 13 8 0 4.762058 0.719369 0.576062 14 8 0 1.652730 3.519346 -0.194683 15 6 0 -2.862175 0.164047 -1.227640 16 8 0 -1.564364 -0.087350 0.791438 17 6 0 -4.142224 -0.163018 -0.461814 18 8 0 -2.955810 -0.259176 -2.581332 19 6 0 -2.703796 -0.500094 1.545391 20 6 0 -3.993889 0.142518 1.026051 21 8 0 -5.198091 0.617222 -1.072416 22 8 0 -2.525130 -0.107641 2.882401 23 8 0 -5.140773 -0.348579 1.713181 24 1 0 2.042948 -0.631001 -2.431275 25 1 0 4.002471 -1.126951 -1.155811 26 1 0 1.433163 1.152984 0.761495 27 1 0 -0.586705 -0.336799 -2.396028 28 1 0 -0.150427 0.954926 -1.232209 29 1 0 2.194618 -1.316372 1.312113 30 1 0 3.208834 -3.049499 -1.667122 31 1 0 3.370980 0.687766 2.079305 32 1 0 3.069658 3.029253 1.240792 33 1 0 3.621203 2.893026 -0.451075 34 1 0 -1.754123 -1.582508 -0.634194 35 1 0 4.111217 -2.681270 0.933517 36 1 0 5.317970 0.019549 0.973166 37 1 0 2.019723 4.329212 -0.582255 38 1 0 -2.776254 1.259286 -1.202724 39 1 0 -4.368704 -1.220938 -0.591959 40 1 0 -3.799294 0.121718 -2.879907 41 1 0 -2.779211 -1.597569 1.495382 42 1 0 -3.919582 1.229745 1.171283 43 1 0 -6.008827 0.096640 -1.088263 44 1 0 -1.727194 -0.570161 3.193374 45 1 0 -4.976265 -0.173382 2.656737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4085518 0.1237218 0.1221599 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2261.0952713065 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87012394 A.U. after 13 cycles Convg = 0.9892D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010174567 RMS 0.002420938 Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.41D+00 RLast= 8.01D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00017 0.00233 0.00293 0.00495 0.00504 Eigenvalues --- 0.00530 0.00661 0.00814 0.01093 0.01195 Eigenvalues --- 0.01250 0.01272 0.01337 0.01341 0.01359 Eigenvalues --- 0.01374 0.01379 0.02118 0.02758 0.02934 Eigenvalues --- 0.03237 0.03300 0.04403 0.04518 0.04543 Eigenvalues --- 0.04642 0.04672 0.04774 0.04816 0.04899 Eigenvalues --- 0.05083 0.05116 0.05301 0.05358 0.05426 Eigenvalues --- 0.05643 0.05741 0.05954 0.06046 0.06118 Eigenvalues --- 0.06304 0.06560 0.06702 0.06867 0.06997 Eigenvalues --- 0.07028 0.07325 0.07552 0.07626 0.08141 Eigenvalues --- 0.09047 0.09478 0.10263 0.11134 0.11236 Eigenvalues --- 0.11385 0.11704 0.12760 0.13708 0.13866 Eigenvalues --- 0.14476 0.14562 0.15836 0.15930 0.15991 Eigenvalues --- 0.16005 0.16024 0.16101 0.16207 0.16420 Eigenvalues --- 0.16461 0.17181 0.17771 0.18455 0.18887 Eigenvalues --- 0.19269 0.19547 0.20016 0.20124 0.21151 Eigenvalues --- 0.22136 0.24793 0.25737 0.25765 0.26704 Eigenvalues --- 0.26794 0.26880 0.27185 0.27770 0.27840 Eigenvalues --- 0.28393 0.29871 0.31802 0.34053 0.34187 Eigenvalues --- 0.34228 0.34277 0.34277 0.34329 0.34369 Eigenvalues --- 0.34376 0.34398 0.34403 0.34433 0.34519 Eigenvalues --- 0.34682 0.35846 0.37546 0.37823 0.37979 Eigenvalues --- 0.38987 0.39805 0.40578 0.41153 0.41211 Eigenvalues --- 0.41408 0.41500 0.41691 0.41715 0.42560 Eigenvalues --- 0.49545 0.51107 0.51215 0.51308 0.51354 Eigenvalues --- 0.51367 0.51402 0.51501 2.987621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.798 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.12980174 RMS(Int)= 0.00312267 Iteration 2 RMS(Cart)= 0.00595876 RMS(Int)= 0.00005549 Iteration 3 RMS(Cart)= 0.00001999 RMS(Int)= 0.00005364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67527 -0.00376 0.00000 0.00053 0.00056 2.67582 R2 2.66058 -0.00541 0.00000 -0.00686 -0.00686 2.65372 R3 2.88759 0.00388 0.00000 0.00836 0.00837 2.89596 R4 2.07254 0.00334 0.00000 0.00354 0.00354 2.07608 R5 2.71519 0.00072 0.00000 0.00490 0.00490 2.72009 R6 2.70317 -0.00182 0.00000 -0.00039 -0.00039 2.70278 R7 2.89046 -0.00370 0.00000 -0.00197 -0.00198 2.88848 R8 2.70540 0.00035 0.00000 -0.00502 -0.00502 2.70038 R9 2.07475 -0.00092 0.00000 0.00069 0.00069 2.07544 R10 2.91775 -0.00444 0.00000 -0.00608 -0.00609 2.91166 R11 2.87000 -0.00034 0.00000 0.00280 0.00280 2.87280 R12 2.07847 -0.00041 0.00000 -0.00091 -0.00091 2.07756 R13 2.87759 -0.00349 0.00000 -0.00680 -0.00680 2.87079 R14 2.07225 0.00097 0.00000 0.00262 0.00262 2.07488 R15 2.06479 0.00134 0.00000 0.00169 0.00169 2.06648 R16 2.88492 0.00053 0.00000 0.00376 0.00374 2.88865 R17 2.70099 0.00239 0.00000 0.00084 0.00084 2.70183 R18 2.07608 -0.00001 0.00000 -0.00143 -0.00143 2.07465 R19 1.83665 -0.00325 0.00000 -0.00202 -0.00202 1.83463 R20 2.68807 -0.00021 0.00000 -0.00465 -0.00465 2.68342 R21 2.08120 0.00089 0.00000 0.00267 0.00267 2.08388 R22 2.68987 0.00298 0.00000 -0.00194 -0.00194 2.68793 R23 2.07957 0.00107 0.00000 0.00119 0.00119 2.08076 R24 2.07179 -0.00040 0.00000 0.00094 0.00094 2.07273 R25 2.87925 0.00586 0.00000 0.00771 0.00767 2.88692 R26 2.71355 -0.00418 0.00000 0.00103 0.00102 2.71457 R27 2.08291 0.00028 0.00000 -0.00085 -0.00085 2.08206 R28 1.84748 -0.00289 0.00000 -0.00156 -0.00156 1.84592 R29 1.84815 -0.00438 0.00000 -0.00005 -0.00005 1.84810 R30 1.83292 -0.00229 0.00000 -0.00144 -0.00144 1.83147 R31 2.88577 -0.00022 0.00000 0.00523 0.00520 2.89097 R32 2.68605 0.00135 0.00000 0.00754 0.00754 2.69359 R33 2.07660 0.00255 0.00000 0.00056 0.00056 2.07716 R34 2.69716 -0.00483 0.00000 -0.00592 -0.00589 2.69127 R35 2.88398 -0.00293 0.00000 -0.00505 -0.00503 2.87895 R36 2.73617 -0.01017 0.00000 -0.01569 -0.01569 2.72048 R37 2.05922 0.00624 0.00000 0.00799 0.00799 2.06721 R38 1.83770 0.00098 0.00000 -0.00245 -0.00245 1.83525 R39 2.89505 -0.00296 0.00000 0.00170 0.00174 2.89679 R40 2.65474 -0.00359 0.00000 -0.00696 -0.00696 2.64778 R41 2.08096 0.00293 0.00000 0.00442 0.00442 2.08538 R42 2.69156 -0.00186 0.00000 -0.00678 -0.00678 2.68478 R43 2.07756 0.00042 0.00000 0.00196 0.00196 2.07952 R44 1.82096 0.00393 0.00000 0.00244 0.00244 1.82340 R45 1.83929 -0.00222 0.00000 -0.00198 -0.00198 1.83731 R46 1.83999 -0.00210 0.00000 -0.00164 -0.00164 1.83835 A1 2.01586 -0.00383 0.00000 -0.01430 -0.01441 2.00144 A2 1.90723 0.00039 0.00000 -0.00419 -0.00426 1.90297 A3 1.82238 -0.00067 0.00000 -0.00246 -0.00243 1.81995 A4 1.89802 0.00015 0.00000 -0.00655 -0.00673 1.89129 A5 1.91995 0.00108 0.00000 0.01221 0.01220 1.93215 A6 1.89674 0.00330 0.00000 0.01767 0.01766 1.91440 A7 2.02288 -0.00143 0.00000 -0.00176 -0.00172 2.02116 A8 1.99817 -0.00208 0.00000 0.00102 0.00102 1.99919 A9 1.92470 0.00154 0.00000 0.00529 0.00533 1.93002 A10 1.97836 0.00376 0.00000 0.01506 0.01508 1.99344 A11 1.87104 -0.00247 0.00000 -0.00735 -0.00738 1.86367 A12 1.88964 -0.00538 0.00000 -0.01731 -0.01734 1.87230 A13 1.89697 0.00026 0.00000 -0.00560 -0.00559 1.89138 A14 1.90166 0.00230 0.00000 0.00954 0.00946 1.91112 A15 1.95237 0.00131 0.00000 0.00785 0.00782 1.96019 A16 1.85529 0.00020 0.00000 0.00092 0.00088 1.85617 A17 1.92882 -0.00156 0.00000 -0.01551 -0.01552 1.91330 A18 1.95025 0.00047 0.00000 0.00449 0.00444 1.95470 A19 1.87660 -0.00026 0.00000 0.00410 0.00414 1.88073 A20 1.90061 -0.00022 0.00000 -0.00253 -0.00257 1.89804 A21 1.90907 -0.00633 0.00000 -0.01407 -0.01423 1.89483 A22 1.90841 0.00178 0.00000 0.00874 0.00880 1.91722 A23 1.93861 0.00179 0.00000 -0.00850 -0.00881 1.92980 A24 1.84235 0.00593 0.00000 0.02703 0.02708 1.86943 A25 1.94409 -0.00074 0.00000 -0.01218 -0.01238 1.93170 A26 1.91871 -0.00224 0.00000 0.00097 0.00104 1.91975 A27 1.92094 -0.00162 0.00000 0.00121 0.00117 1.92212 A28 1.90092 0.00305 0.00000 -0.00055 -0.00053 1.90039 A29 1.92183 -0.00125 0.00000 -0.00369 -0.00369 1.91814 A30 1.89281 -0.00067 0.00000 -0.00035 -0.00034 1.89247 A31 1.91842 0.00005 0.00000 0.00007 0.00008 1.91850 A32 1.90855 0.00050 0.00000 0.00338 0.00337 1.91191 A33 1.86563 0.00371 0.00000 0.01383 0.01383 1.87945 A34 1.90709 0.00210 0.00000 0.00219 0.00217 1.90925 A35 1.94297 -0.00395 0.00000 0.00168 0.00168 1.94466 A36 1.88624 -0.00011 0.00000 -0.00904 -0.00905 1.87719 A37 1.92188 0.00107 0.00000 -0.00194 -0.00194 1.91994 A38 1.92324 -0.00272 0.00000 -0.00616 -0.00617 1.91708 A39 1.88204 0.00355 0.00000 0.01310 0.01311 1.89515 A40 1.91999 -0.00729 0.00000 -0.01068 -0.01069 1.90930 A41 1.88281 0.00282 0.00000 0.00880 0.00883 1.89164 A42 1.91123 -0.00166 0.00000 -0.00981 -0.00981 1.90143 A43 1.91981 0.00260 0.00000 0.00816 0.00818 1.92798 A44 1.93262 0.00483 0.00000 0.00935 0.00927 1.94188 A45 1.89654 -0.00128 0.00000 -0.00584 -0.00584 1.89070 A46 1.92633 0.00595 0.00000 0.02208 0.02213 1.94846 A47 1.94187 -0.00658 0.00000 -0.02652 -0.02646 1.91541 A48 1.88488 0.00010 0.00000 -0.00147 -0.00170 1.88318 A49 1.90632 0.00035 0.00000 -0.00067 -0.00063 1.90569 A50 1.90257 -0.00159 0.00000 0.00398 0.00390 1.90648 A51 1.90124 0.00179 0.00000 0.00291 0.00284 1.90407 A52 1.79045 0.00794 0.00000 0.01380 0.01380 1.80425 A53 1.83071 -0.00118 0.00000 -0.00621 -0.00621 1.82450 A54 1.85117 0.00552 0.00000 0.01328 0.01328 1.86445 A55 1.94728 -0.00221 0.00000 0.00261 0.00242 1.94970 A56 1.90375 0.00285 0.00000 0.00738 0.00742 1.91117 A57 1.93236 -0.00288 0.00000 -0.01255 -0.01256 1.91981 A58 1.93758 -0.00213 0.00000 -0.02205 -0.02195 1.91563 A59 1.84173 0.00295 0.00000 0.00914 0.00925 1.85098 A60 1.90023 0.00139 0.00000 0.01546 0.01551 1.91574 A61 1.96289 -0.00086 0.00000 0.00141 0.00132 1.96421 A62 1.94397 -0.00166 0.00000 0.01170 0.01161 1.95557 A63 1.85914 -0.00015 0.00000 -0.00131 -0.00123 1.85791 A64 1.89890 0.00115 0.00000 -0.00352 -0.00349 1.89541 A65 1.95426 0.00018 0.00000 -0.01085 -0.01080 1.94345 A66 1.90816 -0.00027 0.00000 -0.00451 -0.00450 1.90367 A67 1.89782 0.00086 0.00000 0.00875 0.00871 1.90653 A68 1.80587 0.00467 0.00000 0.02464 0.02464 1.83051 A69 1.95185 0.00097 0.00000 -0.00489 -0.00495 1.94690 A70 1.89698 0.00037 0.00000 0.00348 0.00343 1.90041 A71 1.89535 0.00038 0.00000 0.00343 0.00340 1.89876 A72 1.88867 -0.00336 0.00000 -0.00895 -0.00891 1.87976 A73 1.92301 -0.00165 0.00000 -0.00535 -0.00534 1.91767 A74 1.90747 0.00341 0.00000 0.01286 0.01282 1.92029 A75 1.90537 0.00196 0.00000 0.00110 0.00101 1.90638 A76 1.89973 -0.00136 0.00000 -0.00136 -0.00135 1.89838 A77 1.91064 -0.00073 0.00000 -0.00125 -0.00124 1.90941 A78 1.94970 -0.00157 0.00000 -0.00446 -0.00442 1.94528 A79 1.88927 -0.00108 0.00000 -0.00769 -0.00768 1.88159 A80 1.90887 0.00279 0.00000 0.01367 0.01366 1.92253 A81 1.90642 -0.00555 0.00000 -0.01640 -0.01640 1.89002 A82 1.85000 0.00452 0.00000 0.01463 0.01463 1.86463 A83 1.84358 0.00158 0.00000 0.00313 0.00313 1.84671 D1 1.13464 -0.00072 0.00000 -0.02002 -0.01996 1.11468 D2 -1.01143 0.00155 0.00000 0.00237 0.00235 -1.00907 D3 -3.03797 -0.00209 0.00000 -0.01484 -0.01481 -3.05279 D4 0.90127 0.00143 0.00000 0.01525 0.01514 0.91641 D5 3.05221 -0.00068 0.00000 -0.00575 -0.00568 3.04653 D6 -1.15561 0.00406 0.00000 0.01899 0.01903 -1.13658 D7 1.00140 0.00019 0.00000 0.00159 0.00160 1.00299 D8 3.12314 -0.00301 0.00000 -0.00640 -0.00637 3.11677 D9 -1.06093 0.00047 0.00000 0.00970 0.00970 -1.05123 D10 -1.21333 0.00465 0.00000 0.02706 0.02705 -1.18628 D11 0.90842 0.00145 0.00000 0.01906 0.01909 0.92750 D12 3.00753 0.00493 0.00000 0.03517 0.03515 3.04269 D13 2.97999 0.00133 0.00000 0.00582 0.00581 2.98580 D14 -1.18145 -0.00187 0.00000 -0.00217 -0.00215 -1.18360 D15 0.91767 0.00162 0.00000 0.01393 0.01392 0.93159 D16 0.98016 -0.00038 0.00000 -0.00214 -0.00212 0.97804 D17 3.11330 0.00112 0.00000 0.00870 0.00871 3.12201 D18 -1.11016 0.00015 0.00000 -0.00202 -0.00195 -1.11211 D19 -2.95634 0.00323 0.00000 0.08510 0.08503 -2.87131 D20 1.31725 -0.00134 0.00000 0.05572 0.05570 1.37295 D21 -0.80335 -0.00088 0.00000 0.05419 0.05428 -0.74907 D22 -0.99999 0.00277 0.00000 0.00531 0.00530 -0.99469 D23 -3.07291 0.00269 0.00000 0.00535 0.00534 -3.06757 D24 1.11760 0.00095 0.00000 0.00378 0.00377 1.12137 D25 3.10960 0.00068 0.00000 -0.00530 -0.00526 3.10434 D26 1.03668 0.00061 0.00000 -0.00526 -0.00522 1.03146 D27 -1.05599 -0.00113 0.00000 -0.00683 -0.00679 -1.06278 D28 1.04634 0.00082 0.00000 -0.00386 -0.00389 1.04245 D29 -1.02658 0.00075 0.00000 -0.00382 -0.00385 -1.03043 D30 -3.11925 -0.00100 0.00000 -0.00538 -0.00542 -3.12467 D31 1.52863 -0.00064 0.00000 0.00551 0.00562 1.53425 D32 -2.61328 -0.00005 0.00000 0.00981 0.00979 -2.60349 D33 -0.55301 -0.00149 0.00000 -0.00136 -0.00145 -0.55446 D34 -0.90602 0.00015 0.00000 0.00932 0.00935 -0.89667 D35 1.22050 0.00032 0.00000 0.00946 0.00948 1.22998 D36 -2.99896 0.00229 0.00000 0.02083 0.02084 -2.97812 D37 -2.98385 -0.00132 0.00000 -0.00024 -0.00023 -2.98408 D38 -0.85733 -0.00115 0.00000 -0.00009 -0.00010 -0.85743 D39 1.20639 0.00082 0.00000 0.01128 0.01126 1.21765 D40 1.21469 -0.00116 0.00000 -0.00237 -0.00236 1.21234 D41 -2.94197 -0.00098 0.00000 -0.00223 -0.00222 -2.94419 D42 -0.87825 0.00098 0.00000 0.00914 0.00913 -0.86911 D43 1.25311 -0.00147 0.00000 -0.05278 -0.05275 1.20037 D44 -2.93587 -0.00086 0.00000 -0.04376 -0.04376 -2.97962 D45 -0.87467 -0.00171 0.00000 -0.05115 -0.05117 -0.92585 D46 -2.89559 0.00055 0.00000 -0.03982 -0.03980 -2.93540 D47 -0.80139 0.00116 0.00000 -0.03081 -0.03081 -0.83220 D48 1.25981 0.00032 0.00000 -0.03820 -0.03823 1.22158 D49 -0.82518 0.00037 0.00000 -0.03366 -0.03363 -0.85881 D50 1.26902 0.00098 0.00000 -0.02464 -0.02464 1.24438 D51 -2.95297 0.00014 0.00000 -0.03203 -0.03206 -2.98503 D52 -2.95318 -0.00216 0.00000 -0.06580 -0.06581 -3.01900 D53 1.21076 -0.00224 0.00000 -0.06218 -0.06196 1.14880 D54 -0.87495 -0.00059 0.00000 -0.04910 -0.04904 -0.92399 D55 -0.90164 -0.00001 0.00000 -0.04791 -0.04801 -0.94965 D56 -3.02088 -0.00009 0.00000 -0.04429 -0.04416 -3.06503 D57 1.17660 0.00156 0.00000 -0.03121 -0.03124 1.14536 D58 1.18025 0.00049 0.00000 -0.03695 -0.03714 1.14311 D59 -0.93899 0.00041 0.00000 -0.03334 -0.03329 -0.97228 D60 -3.02470 0.00205 0.00000 -0.02025 -0.02037 -3.04507 D61 0.93625 -0.00177 0.00000 -0.01288 -0.01290 0.92335 D62 -1.20294 0.00109 0.00000 -0.01515 -0.01516 -1.21810 D63 3.00627 -0.00225 0.00000 -0.02628 -0.02628 2.97999 D64 3.01413 0.00059 0.00000 -0.01304 -0.01306 3.00108 D65 0.87494 0.00344 0.00000 -0.01532 -0.01532 0.85962 D66 -1.19903 0.00010 0.00000 -0.02645 -0.02645 -1.22547 D67 -1.18338 0.00082 0.00000 -0.00911 -0.00912 -1.19250 D68 2.96061 0.00367 0.00000 -0.01138 -0.01138 2.94923 D69 0.88664 0.00033 0.00000 -0.02251 -0.02251 0.86414 D70 -0.69806 -0.00093 0.00000 0.06111 0.06110 -0.63696 D71 -2.78852 -0.00035 0.00000 0.06017 0.06019 -2.72833 D72 1.40282 -0.00030 0.00000 0.05832 0.05831 1.46113 D73 -2.94109 0.00063 0.00000 0.07655 0.07657 -2.86452 D74 -0.82317 0.00138 0.00000 0.07911 0.07910 -0.74407 D75 1.27585 0.00086 0.00000 0.07851 0.07850 1.35434 D76 -2.69245 0.00137 0.00000 0.01139 0.01141 -2.68104 D77 1.51912 0.00079 0.00000 0.00213 0.00216 1.52128 D78 -0.57742 -0.00238 0.00000 -0.00188 -0.00193 -0.57935 D79 -3.11047 0.00260 0.00000 0.04153 0.04156 -3.06891 D80 1.02583 0.00480 0.00000 0.06257 0.06259 1.08841 D81 -1.06483 0.00305 0.00000 0.04653 0.04655 -1.01828 D82 -0.97026 -0.00151 0.00000 0.02232 0.02237 -0.94789 D83 -3.11715 0.00068 0.00000 0.04336 0.04340 -3.07375 D84 1.07538 -0.00107 0.00000 0.02733 0.02736 1.10274 D85 1.10527 -0.00007 0.00000 0.02780 0.02775 1.13302 D86 -1.04162 0.00212 0.00000 0.04884 0.04878 -0.99284 D87 -3.13228 0.00037 0.00000 0.03281 0.03274 -3.09953 D88 -3.08137 0.00445 0.00000 0.01652 0.01653 -3.06484 D89 1.07094 0.00105 0.00000 0.00660 0.00649 1.07742 D90 -1.00543 0.00172 0.00000 0.00046 0.00045 -1.00498 D91 0.90174 -0.00033 0.00000 -0.02879 -0.02887 0.87288 D92 3.03730 -0.00121 0.00000 -0.03598 -0.03602 3.00128 D93 -1.20282 0.00029 0.00000 -0.02821 -0.02824 -1.23106 D94 3.02922 0.00028 0.00000 -0.03304 -0.03306 2.99616 D95 -1.11841 -0.00060 0.00000 -0.04023 -0.04021 -1.15862 D96 0.92466 0.00090 0.00000 -0.03246 -0.03243 0.89223 D97 -1.19796 0.00254 0.00000 -0.02073 -0.02076 -1.21872 D98 0.93759 0.00166 0.00000 -0.02792 -0.02791 0.90968 D99 2.98066 0.00316 0.00000 -0.02015 -0.02014 2.96053 D100 3.04078 -0.00060 0.00000 0.13491 0.13480 -3.10761 D101 0.88811 0.00165 0.00000 0.14124 0.14127 1.02938 D102 -1.13200 -0.00154 0.00000 0.13348 0.13355 -0.99844 D103 -1.08989 -0.00019 0.00000 -0.01801 -0.01795 -1.10784 D104 3.10931 0.00314 0.00000 -0.00617 -0.00611 3.10320 D105 1.03586 -0.00138 0.00000 -0.02554 -0.02553 1.01033 D106 -0.87209 -0.00061 0.00000 0.01639 0.01641 -0.85568 D107 -3.00441 0.00095 0.00000 0.02204 0.02206 -2.98235 D108 1.19313 -0.00119 0.00000 0.00698 0.00700 1.20012 D109 -2.95182 0.00059 0.00000 0.01740 0.01743 -2.93439 D110 1.19905 0.00215 0.00000 0.02305 0.02308 1.22212 D111 -0.88660 0.00001 0.00000 0.00799 0.00802 -0.87859 D112 1.22702 -0.00042 0.00000 0.01646 0.01644 1.24346 D113 -0.90530 0.00114 0.00000 0.02211 0.02209 -0.88321 D114 -2.99095 -0.00100 0.00000 0.00705 0.00702 -2.98392 D115 2.48870 0.00331 0.00000 -0.03028 -0.03025 2.45845 D116 -1.66543 0.00126 0.00000 -0.02323 -0.02324 -1.68867 D117 0.44491 0.00162 0.00000 -0.02990 -0.02993 0.41498 D118 0.96172 0.00090 0.00000 0.00263 0.00263 0.96434 D119 3.06366 -0.00050 0.00000 -0.00118 -0.00120 3.06246 D120 -1.11683 0.00128 0.00000 0.00798 0.00798 -1.10886 D121 3.05060 -0.00023 0.00000 -0.00184 -0.00183 3.04877 D122 -1.13064 -0.00163 0.00000 -0.00566 -0.00565 -1.13630 D123 0.97204 0.00015 0.00000 0.00351 0.00352 0.97557 D124 -1.14804 0.00090 0.00000 0.00522 0.00524 -1.14280 D125 0.95390 -0.00049 0.00000 0.00141 0.00141 0.95532 D126 3.05659 0.00129 0.00000 0.01057 0.01059 3.06718 D127 -1.07076 -0.00102 0.00000 -0.00006 -0.00012 -1.07088 D128 3.08938 -0.00039 0.00000 0.00917 0.00916 3.09855 D129 0.99507 0.00161 0.00000 0.01347 0.01353 1.00860 D130 3.08982 0.00021 0.00000 -0.02107 -0.02111 3.06871 D131 0.98458 -0.00034 0.00000 -0.01871 -0.01870 0.96588 D132 -1.10661 0.00016 0.00000 -0.01531 -0.01528 -1.12190 Item Value Threshold Converged? Maximum Force 0.010175 0.002500 NO RMS Force 0.002421 0.001667 NO Maximum Displacement 0.472131 0.010000 NO RMS Displacement 0.131475 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415985 0.000000 3 O 1.404288 2.374286 0.000000 4 C 1.532478 2.401820 2.382529 0.000000 5 C 2.418952 1.439412 2.959974 2.870774 0.000000 6 C 2.384605 2.831279 1.430250 3.705648 3.457973 7 C 2.516310 2.861488 2.950327 1.528518 2.504936 8 O 2.487351 3.692744 2.819525 1.428977 4.200297 9 C 2.932581 2.475850 3.563054 2.506228 1.540784 10 C 3.693297 2.369597 4.319080 4.224227 1.520218 11 C 3.672556 4.120224 2.395215 4.737569 4.360050 12 O 3.763005 4.143235 4.252350 2.407322 3.750624 13 O 3.613259 3.022305 4.595657 2.995129 2.447148 14 O 4.158916 2.848754 4.537426 5.081495 2.402163 15 C 4.895338 5.153163 3.757296 6.125268 5.453311 16 O 4.032269 4.220171 2.866252 4.860498 3.966382 17 C 6.178131 6.454208 4.925180 7.257337 6.534305 18 O 5.215977 5.648925 4.173984 6.504629 6.256340 19 C 5.377209 5.625030 4.133643 6.063299 5.253792 20 C 6.368671 6.505462 5.136434 7.276221 6.247856 21 O 7.255281 7.394155 6.101382 8.457358 7.523640 22 O 6.010413 6.077827 4.926718 6.497163 5.378847 23 O 7.654182 7.860107 6.369770 8.452619 7.535481 24 H 1.098615 1.994780 2.066359 2.165595 3.303559 25 H 2.127562 2.615700 3.305176 1.098275 3.190436 26 H 2.721966 2.084113 2.701522 3.317079 1.099399 27 H 2.806178 3.401984 2.077875 4.170988 4.315963 28 H 2.552248 2.401540 2.083377 3.971963 2.943971 29 H 2.792026 3.279208 2.666064 2.164282 2.810393 30 H 2.872043 4.074273 3.407405 1.956371 4.799616 31 H 3.881610 3.390746 4.253215 3.460307 2.148258 32 H 4.525478 3.318619 5.039604 4.826280 2.139915 33 H 3.892927 2.542921 4.807812 4.308573 2.144005 34 H 3.950786 4.708682 2.564144 4.798244 5.012352 35 H 3.809674 4.479665 4.257379 2.325805 4.358656 36 H 4.065206 3.760752 5.001801 3.089044 3.245068 37 H 4.860613 3.489942 5.370797 5.771595 3.189713 38 H 5.031982 4.986661 4.098931 6.361605 5.221233 39 H 6.460982 6.950409 5.124505 7.429819 7.102830 40 H 6.081784 6.396619 5.090266 7.417219 6.976778 41 H 5.552494 6.053140 4.215640 6.092986 5.794137 42 H 6.519600 6.415884 5.432069 7.501961 6.056243 43 H 8.007529 8.242111 6.793110 9.157563 8.378712 44 H 5.670229 5.804390 4.658664 5.945036 5.023243 45 H 7.895808 8.032137 6.657142 8.581343 7.536945 6 7 8 9 10 6 C 0.000000 7 C 4.217464 0.000000 8 O 4.204672 2.382346 0.000000 9 C 4.494361 1.528609 3.739109 0.000000 10 C 4.498446 3.864309 5.617325 2.537651 0.000000 11 C 1.519157 4.928384 5.025489 5.282548 5.389427 12 O 5.589040 1.429748 2.762452 2.400569 4.919394 13 O 5.537535 2.416231 4.241971 1.420003 2.864628 14 O 4.255067 4.906733 6.405511 3.767819 1.422389 15 C 2.520569 6.380739 6.449757 6.573356 6.213225 16 O 2.417812 4.597208 5.302418 4.768816 4.933038 17 C 3.880746 7.308855 7.474508 7.539100 7.284642 18 O 2.934576 7.053568 6.673203 7.378721 7.046681 19 C 3.708549 5.657074 6.329899 5.903163 6.163065 20 C 4.325931 7.007374 7.587326 7.124406 6.946106 21 O 4.890444 8.567226 8.747729 8.666615 8.075207 22 O 4.710887 5.768126 6.867516 5.843033 6.154427 23 O 5.653871 8.098401 8.639156 8.291599 8.247524 24 H 2.705686 3.463433 2.818517 3.878218 4.356629 25 H 4.497735 2.144896 2.072657 2.720525 4.277920 26 H 3.002434 2.792450 4.444735 2.148487 2.143405 27 H 1.097977 4.974257 4.493352 5.344365 5.280505 28 H 1.093534 4.356967 4.778525 4.251060 3.691218 29 H 3.874945 1.097857 2.640093 2.164623 4.248231 30 H 4.686774 3.169738 0.970843 4.395825 6.122450 31 H 5.091313 2.167235 4.540161 1.102740 2.834492 32 H 5.287979 4.132627 6.183456 2.664319 1.101091 33 H 5.081912 4.158676 5.737056 2.849927 1.096843 34 H 2.133200 5.057696 4.764201 5.703512 6.204476 35 H 5.668403 1.909066 2.173516 3.178959 5.625485 36 H 6.102618 2.397417 4.099851 1.915713 3.815672 37 H 5.048482 5.670824 7.131796 4.452194 1.939211 38 H 2.756822 6.564405 6.904012 6.502527 5.727101 39 H 4.242219 7.541014 7.436807 7.975166 8.008192 40 H 3.785296 7.944312 7.631539 8.177649 7.632199 41 H 3.982952 5.756072 6.106009 6.270646 6.876689 42 H 4.531876 7.170720 8.003025 7.050885 6.525082 43 H 5.643997 9.269942 9.336428 9.460971 8.989749 44 H 4.731473 5.083028 6.272475 5.251919 5.919688 45 H 6.074661 8.055630 8.811615 8.186861 8.208636 11 12 13 14 15 11 C 0.000000 12 O 6.236963 0.000000 13 O 6.516848 2.709369 0.000000 14 O 5.051598 6.115743 4.248735 0.000000 15 C 1.527693 7.724257 7.762095 5.544928 0.000000 16 O 1.436489 5.858911 6.121886 4.692019 2.416589 17 C 2.530464 8.576540 8.828383 6.616308 1.529834 18 O 2.412361 8.372668 8.457823 6.371663 1.425386 19 C 2.379121 6.777999 7.302317 5.889604 2.861339 20 C 2.923053 8.206385 8.482600 6.374206 2.531998 21 O 3.750287 9.881114 9.904207 7.199681 2.379129 22 O 3.595808 6.753984 7.246448 5.998280 4.136556 23 O 4.183889 9.196166 9.681711 7.709685 3.756847 24 H 4.134466 4.556646 4.303051 4.678482 5.170588 25 H 5.676957 2.632283 2.647001 5.249517 6.989534 26 H 3.574328 4.114290 3.360458 2.561688 4.664235 27 H 2.120118 6.286910 6.249661 4.957633 2.677655 28 H 2.162616 5.780914 5.219671 3.244642 2.819971 29 H 4.268309 2.073572 3.354733 5.097815 5.759773 30 H 5.640763 3.409057 4.661667 6.892831 6.980908 31 H 5.627320 2.740222 2.056829 4.026918 6.890757 32 H 5.981168 5.009383 2.975749 2.081054 6.828018 33 H 6.161336 5.059847 2.633517 2.087525 6.991075 34 H 1.101777 6.236631 6.940910 6.020302 2.157934 35 H 6.328824 0.976820 3.448125 6.750450 7.835496 36 H 7.022194 2.141569 0.977973 5.200070 8.356668 37 H 5.909596 6.810359 4.681631 0.969174 6.286070 38 H 2.165763 7.961210 7.629066 4.861097 1.099186 39 H 2.842710 8.728494 9.279836 7.459241 2.145827 40 H 3.229513 9.285303 9.246711 6.814307 1.919868 41 H 2.609280 6.764624 7.669899 6.729673 3.235189 42 H 3.348482 8.415887 8.361768 5.813260 2.844164 43 H 4.422944 10.542847 10.726585 8.147735 3.132192 44 H 3.789894 5.953302 6.656436 5.991288 4.636745 45 H 4.652004 9.080840 9.586326 7.751125 4.439624 16 17 18 19 20 16 O 0.000000 17 C 2.862469 0.000000 18 O 3.662267 2.417931 0.000000 19 C 1.424156 2.491782 4.134088 0.000000 20 C 2.445760 1.523475 3.770496 1.532916 0.000000 21 O 4.119744 1.439613 2.841683 3.769097 2.447556 22 O 2.298514 3.705341 5.477349 1.401143 2.370493 23 O 3.691774 2.394219 4.794752 2.441634 1.420725 24 H 4.782564 6.562061 5.201861 6.125092 6.974940 25 H 5.825907 8.202074 7.300076 7.079368 8.250576 26 H 2.960251 5.604511 5.632559 4.195897 5.201167 27 H 3.343007 4.127355 2.512939 4.490459 4.902077 28 H 2.651602 4.200357 3.397720 4.015368 4.505431 29 H 3.801387 6.526420 6.530393 4.718199 6.137110 30 H 6.078726 8.087900 7.034120 7.145796 8.331930 31 H 4.843572 7.680055 7.853977 5.797795 7.050669 32 H 5.282567 7.739781 7.797678 6.361096 7.193023 33 H 5.862853 8.166393 7.679645 7.149723 7.937584 34 H 2.076763 2.807711 2.638280 2.614352 3.292394 35 H 6.127329 8.703386 8.349189 7.026848 8.456625 36 H 6.615355 9.373096 9.034217 7.722169 8.998776 37 H 5.619249 7.380290 7.027139 6.800694 7.189123 38 H 2.699460 2.116278 2.073526 3.285042 2.805022 39 H 3.336022 1.093919 2.588595 2.809515 2.146335 40 H 4.327884 2.523024 0.971173 4.647011 3.969091 41 H 2.063609 2.777434 4.259620 1.103536 2.172046 42 H 2.709145 2.155393 4.164312 2.143023 1.100437 43 H 4.805376 1.968603 3.383399 4.253582 2.904327 44 H 2.464748 4.402935 5.919656 1.922915 3.214276 45 H 3.875172 3.222529 5.595021 2.537588 1.928180 21 22 23 24 25 21 O 0.000000 22 O 4.798763 0.000000 23 O 2.940858 2.861447 0.000000 24 H 7.535314 6.899632 8.276831 0.000000 25 H 9.340700 7.475533 9.467422 2.409314 0.000000 26 H 6.630550 4.292948 6.463642 3.693022 3.915902 27 H 4.978128 5.628216 6.178592 2.689174 4.857892 28 H 5.029573 4.835440 5.909415 2.910498 4.610368 29 H 7.844233 4.809706 7.146420 3.818525 3.059192 30 H 9.306861 7.762277 9.407988 2.842680 2.160854 31 H 8.812461 5.477906 8.119712 4.889747 3.761614 32 H 8.548241 6.105140 8.403291 5.301235 4.904823 33 H 8.934777 7.204762 9.265610 4.364545 4.081453 34 H 4.129393 3.888658 4.306513 4.355869 5.804460 35 H 10.035490 7.143740 9.421137 4.456621 2.570849 36 H 10.523174 7.626583 10.135619 4.743700 2.694217 37 H 7.843848 6.901138 8.519727 5.245833 5.793718 38 H 2.501073 4.338080 4.111110 5.313340 7.132745 39 H 2.075293 4.083768 2.565061 6.802559 8.420375 40 H 2.411706 5.945876 4.870796 6.036661 8.183419 41 H 4.151763 2.059105 2.671127 6.256797 7.163786 42 H 2.630971 2.565240 2.075257 7.145773 8.403728 43 H 0.964902 5.261229 2.960103 8.271833 10.075317 44 H 5.607848 0.972262 3.718846 6.629882 6.924686 45 H 3.812363 2.442482 0.972813 8.617598 9.593462 26 27 28 29 30 26 H 0.000000 27 H 4.014466 0.000000 28 H 2.539166 1.795114 0.000000 29 H 2.651494 4.725636 4.151371 0.000000 30 H 5.167911 4.778524 5.253238 3.575366 0.000000 31 H 2.378843 6.047018 4.817597 2.436298 5.287569 32 H 2.531833 6.166624 4.524930 4.452193 6.770192 33 H 3.043876 5.721045 4.301359 4.772791 6.094988 34 H 4.278740 2.459310 3.052286 4.314426 5.362938 35 H 4.696904 6.239716 6.014451 2.418849 2.729366 36 H 4.044246 6.799070 5.922791 3.381413 4.499376 37 H 3.500193 5.639104 4.004463 5.964210 7.541274 38 H 4.461717 3.001718 2.610313 6.041022 7.430940 39 H 6.193463 4.368508 4.792488 6.704173 8.024613 40 H 6.335662 3.363822 4.077427 7.421794 7.978930 41 H 4.799990 4.642452 4.542296 4.747646 6.908928 42 H 5.017136 5.172516 4.441868 6.385102 8.750428 43 H 7.465857 5.672370 5.888570 8.494355 9.890062 44 H 3.992131 5.704224 4.915512 4.088186 7.203469 45 H 6.441672 6.725771 6.266964 7.078876 9.637987 31 32 33 34 35 31 H 0.000000 32 H 2.528980 0.000000 33 H 3.342611 1.781869 0.000000 34 H 6.067399 6.780414 6.929256 0.000000 35 H 3.648437 5.837185 5.722446 6.179898 0.000000 36 H 2.373100 3.831273 3.604040 7.319792 2.873346 37 H 4.725969 2.487848 2.175137 6.894447 7.454569 38 H 6.792256 6.337444 6.512177 3.071378 8.180444 39 H 8.146222 8.479966 8.861893 2.679745 8.747499 40 H 8.619428 8.370187 8.273714 3.523832 9.292499 41 H 6.217333 7.110042 7.808848 2.356235 6.878459 42 H 6.923042 6.716217 7.540804 3.990228 8.771880 43 H 9.589411 9.445996 9.856783 4.608770 10.650663 44 H 4.831068 5.815995 6.935247 3.969552 6.350698 45 H 7.888391 8.237173 9.263214 4.809564 9.371990 36 37 38 39 40 36 H 0.000000 37 H 5.656044 0.000000 38 H 8.321652 5.521180 0.000000 39 H 9.740188 8.258536 3.018191 0.000000 40 H 9.867341 7.398781 2.255514 2.782328 0.000000 41 H 7.980506 7.662629 3.936011 2.649076 4.848824 42 H 8.960999 6.561539 2.673907 3.051625 4.254071 43 H 11.306632 8.804141 3.423566 2.143866 2.900021 44 H 6.943136 6.923979 4.901181 4.675698 6.502358 45 H 10.009524 8.571260 4.704499 3.446848 5.730477 41 42 43 44 45 41 H 0.000000 42 H 3.062947 0.000000 43 H 4.454121 3.263866 0.000000 44 H 2.271232 3.468863 6.078135 0.000000 45 H 2.844224 2.316850 3.890677 3.294389 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987946 -0.926479 -1.166285 2 8 0 2.221694 0.452856 -1.384944 3 8 0 0.729272 -1.228679 -0.621823 4 6 0 3.065554 -1.472644 -0.223442 5 6 0 2.246405 1.278727 -0.206286 6 6 0 -0.376760 -0.670455 -1.336452 7 6 0 3.069854 -0.697604 1.094003 8 8 0 2.915558 -2.856678 0.098933 9 6 0 3.280877 0.792631 0.826959 10 6 0 2.537189 2.693361 -0.680962 11 6 0 -1.609658 -0.741318 -0.451704 12 8 0 4.149227 -1.168846 1.904599 13 8 0 4.608650 1.022654 0.379169 14 8 0 1.419458 3.186207 -1.409641 15 6 0 -2.869762 -0.322023 -1.206806 16 8 0 -1.437277 0.112977 0.690209 17 6 0 -4.095161 -0.294307 -0.291371 18 8 0 -3.097187 -1.221093 -2.289246 19 6 0 -2.518005 0.016081 1.612629 20 6 0 -3.835283 0.490343 0.988381 21 8 0 -5.163471 0.291954 -1.057857 22 8 0 -2.248578 0.838116 2.714840 23 8 0 -4.929407 0.296392 1.873668 24 1 0 2.100603 -1.381197 -2.160013 25 1 0 4.031837 -1.314759 -0.721014 26 1 0 1.258450 1.263805 0.275794 27 1 0 -0.585477 -1.273049 -2.230248 28 1 0 -0.166309 0.363558 -1.623412 29 1 0 2.119601 -0.852211 1.621646 30 1 0 3.379412 -3.370077 -0.582093 31 1 0 3.118698 1.365801 1.754972 32 1 0 2.729458 3.323125 0.201551 33 1 0 3.442258 2.682101 -1.300467 34 1 0 -1.721309 -1.782565 -0.109285 35 1 0 4.173417 -2.126618 1.714166 36 1 0 5.163399 0.462650 0.958031 37 1 0 1.758523 3.851785 -2.027169 38 1 0 -2.754496 0.701190 -1.591462 39 1 0 -4.360301 -1.323441 -0.032060 40 1 0 -3.887216 -0.877198 -2.737316 41 1 0 -2.613963 -1.033797 1.938729 42 1 0 -3.727827 1.558538 0.746777 43 1 0 -5.978697 -0.181672 -0.852621 44 1 0 -1.433115 0.502153 3.124035 45 1 0 -4.689645 0.757106 2.696239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4059610 0.1287485 0.1275870 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2277.0972402971 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87277108 A.U. after 14 cycles Convg = 0.4434D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004836571 RMS 0.001432711 Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.25D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00017 0.00233 0.00286 0.00458 0.00501 Eigenvalues --- 0.00526 0.00657 0.00801 0.01087 0.01201 Eigenvalues --- 0.01276 0.01297 0.01324 0.01340 0.01356 Eigenvalues --- 0.01367 0.01375 0.02060 0.02782 0.02919 Eigenvalues --- 0.03244 0.03372 0.04350 0.04490 0.04531 Eigenvalues --- 0.04640 0.04670 0.04808 0.04830 0.04919 Eigenvalues --- 0.05130 0.05180 0.05287 0.05388 0.05489 Eigenvalues --- 0.05649 0.05711 0.05973 0.05982 0.06117 Eigenvalues --- 0.06311 0.06542 0.06676 0.06840 0.06997 Eigenvalues --- 0.07053 0.07315 0.07602 0.07695 0.08201 Eigenvalues --- 0.09032 0.09442 0.10487 0.11094 0.11252 Eigenvalues --- 0.11326 0.11726 0.12910 0.13654 0.13814 Eigenvalues --- 0.14367 0.14515 0.15827 0.15988 0.16000 Eigenvalues --- 0.16015 0.16085 0.16166 0.16421 0.16447 Eigenvalues --- 0.16761 0.17405 0.17875 0.18495 0.18645 Eigenvalues --- 0.19183 0.19537 0.20021 0.20173 0.21154 Eigenvalues --- 0.22018 0.24833 0.25742 0.25821 0.26658 Eigenvalues --- 0.26843 0.26867 0.27254 0.27777 0.27978 Eigenvalues --- 0.28210 0.29896 0.31691 0.34030 0.34188 Eigenvalues --- 0.34225 0.34262 0.34277 0.34329 0.34368 Eigenvalues --- 0.34377 0.34385 0.34405 0.34433 0.34517 Eigenvalues --- 0.34681 0.35687 0.37470 0.37814 0.38019 Eigenvalues --- 0.38876 0.39821 0.40550 0.41210 0.41381 Eigenvalues --- 0.41490 0.41657 0.41714 0.42190 0.42782 Eigenvalues --- 0.49480 0.51129 0.51220 0.51287 0.51330 Eigenvalues --- 0.51381 0.51406 0.51538 2.161691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.970 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.32645 -0.32645 Cosine: 0.970 > 0.500 Length: 1.035 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07848375 RMS(Int)= 0.00118668 Iteration 2 RMS(Cart)= 0.00203175 RMS(Int)= 0.00002644 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00002642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002642 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67582 -0.00322 0.00018 -0.00133 -0.00113 2.67469 R2 2.65372 -0.00239 -0.00224 0.00015 -0.00209 2.65163 R3 2.89596 0.00125 0.00273 -0.00111 0.00163 2.89759 R4 2.07608 0.00187 0.00115 -0.00052 0.00064 2.07672 R5 2.72009 -0.00083 0.00160 -0.00130 0.00030 2.72040 R6 2.70278 -0.00142 -0.00013 -0.00002 -0.00014 2.70264 R7 2.88848 -0.00159 -0.00065 0.00391 0.00326 2.89174 R8 2.70038 0.00131 -0.00164 0.00171 0.00007 2.70044 R9 2.07544 -0.00071 0.00023 -0.00063 -0.00041 2.07503 R10 2.91166 -0.00354 -0.00199 -0.00043 -0.00242 2.90924 R11 2.87280 -0.00088 0.00091 -0.00010 0.00082 2.87361 R12 2.07756 -0.00024 -0.00030 0.00078 0.00048 2.07804 R13 2.87079 -0.00140 -0.00222 -0.00131 -0.00353 2.86726 R14 2.07488 0.00019 0.00086 0.00028 0.00114 2.07602 R15 2.06648 0.00092 0.00055 -0.00001 0.00054 2.06702 R16 2.88865 0.00013 0.00122 0.00111 0.00231 2.89097 R17 2.70183 0.00104 0.00027 -0.00017 0.00011 2.70194 R18 2.07465 0.00022 -0.00047 -0.00026 -0.00073 2.07392 R19 1.83463 -0.00216 -0.00066 -0.00038 -0.00104 1.83359 R20 2.68342 0.00057 -0.00152 0.00009 -0.00142 2.68199 R21 2.08388 0.00034 0.00087 -0.00008 0.00079 2.08467 R22 2.68793 0.00228 -0.00063 -0.00002 -0.00066 2.68727 R23 2.08076 0.00058 0.00039 -0.00051 -0.00013 2.08063 R24 2.07273 -0.00040 0.00031 -0.00025 0.00006 2.07279 R25 2.88692 0.00184 0.00250 -0.00328 -0.00080 2.88613 R26 2.71457 -0.00377 0.00033 0.00106 0.00139 2.71596 R27 2.08206 0.00056 -0.00028 -0.00001 -0.00029 2.08177 R28 1.84592 -0.00234 -0.00051 0.00013 -0.00037 1.84555 R29 1.84810 -0.00347 -0.00001 0.00015 0.00014 1.84824 R30 1.83147 -0.00163 -0.00047 -0.00038 -0.00085 1.83063 R31 2.89097 0.00009 0.00170 0.00086 0.00254 2.89350 R32 2.69359 -0.00219 0.00246 -0.00299 -0.00052 2.69307 R33 2.07716 0.00178 0.00018 0.00003 0.00021 2.07737 R34 2.69127 -0.00374 -0.00192 0.00000 -0.00190 2.68936 R35 2.87895 -0.00097 -0.00164 0.00086 -0.00079 2.87817 R36 2.72048 -0.00423 -0.00512 0.00125 -0.00388 2.71660 R37 2.06721 0.00333 0.00261 0.00031 0.00292 2.07013 R38 1.83525 0.00060 -0.00080 -0.00034 -0.00114 1.83412 R39 2.89679 -0.00228 0.00057 0.00087 0.00146 2.89825 R40 2.64778 -0.00185 -0.00227 0.00008 -0.00220 2.64558 R41 2.08538 0.00163 0.00144 -0.00018 0.00127 2.08665 R42 2.68478 -0.00007 -0.00221 0.00062 -0.00160 2.68318 R43 2.07952 -0.00006 0.00064 -0.00031 0.00033 2.07986 R44 1.82340 0.00261 0.00080 0.00119 0.00198 1.82539 R45 1.83731 -0.00130 -0.00065 0.00014 -0.00050 1.83680 R46 1.83835 -0.00127 -0.00054 0.00007 -0.00046 1.83789 A1 2.00144 -0.00205 -0.00470 -0.00437 -0.00913 1.99232 A2 1.90297 0.00051 -0.00139 -0.00165 -0.00311 1.89986 A3 1.81995 -0.00065 -0.00079 0.00128 0.00052 1.82046 A4 1.89129 0.00028 -0.00220 0.00039 -0.00192 1.88936 A5 1.93215 0.00037 0.00398 0.00310 0.00707 1.93922 A6 1.91440 0.00167 0.00576 0.00141 0.00717 1.92157 A7 2.02116 -0.00095 -0.00056 -0.00408 -0.00466 2.01650 A8 1.99919 -0.00039 0.00033 0.00228 0.00261 2.00181 A9 1.93002 0.00040 0.00174 -0.00201 -0.00029 1.92974 A10 1.99344 0.00154 0.00492 -0.00327 0.00167 1.99511 A11 1.86367 -0.00134 -0.00241 -0.00111 -0.00353 1.86013 A12 1.87230 -0.00211 -0.00566 0.00740 0.00174 1.87404 A13 1.89138 0.00023 -0.00182 -0.00002 -0.00184 1.88954 A14 1.91112 0.00132 0.00309 -0.00100 0.00207 1.91319 A15 1.96019 0.00089 0.00255 0.00126 0.00379 1.96398 A16 1.85617 -0.00014 0.00029 -0.00181 -0.00154 1.85462 A17 1.91330 -0.00070 -0.00507 -0.00154 -0.00661 1.90669 A18 1.95470 0.00032 0.00145 0.00194 0.00338 1.95807 A19 1.88073 -0.00051 0.00135 -0.00105 0.00032 1.88106 A20 1.89804 0.00010 -0.00084 0.00118 0.00032 1.89836 A21 1.89483 -0.00373 -0.00465 -0.00253 -0.00725 1.88758 A22 1.91722 0.00105 0.00287 0.00176 0.00467 1.92188 A23 1.92980 0.00129 -0.00287 0.00081 -0.00221 1.92760 A24 1.86943 0.00320 0.00884 0.00148 0.01035 1.87978 A25 1.93170 -0.00008 -0.00404 0.00043 -0.00371 1.92800 A26 1.91975 -0.00170 0.00034 -0.00191 -0.00154 1.91821 A27 1.92212 -0.00123 0.00038 0.00085 0.00120 1.92331 A28 1.90039 0.00265 -0.00017 0.00096 0.00080 1.90120 A29 1.91814 -0.00078 -0.00120 0.00076 -0.00044 1.91771 A30 1.89247 -0.00090 -0.00011 0.00038 0.00028 1.89275 A31 1.91850 -0.00005 0.00003 -0.00174 -0.00170 1.91680 A32 1.91191 0.00034 0.00110 -0.00120 -0.00011 1.91180 A33 1.87945 0.00186 0.00451 -0.00005 0.00447 1.88392 A34 1.90925 0.00123 0.00071 0.00114 0.00181 1.91107 A35 1.94466 -0.00290 0.00055 0.00005 0.00061 1.94527 A36 1.87719 0.00011 -0.00296 -0.00216 -0.00511 1.87208 A37 1.91994 0.00098 -0.00063 0.00048 -0.00015 1.91979 A38 1.91708 -0.00189 -0.00201 -0.00008 -0.00208 1.91499 A39 1.89515 0.00244 0.00428 0.00050 0.00478 1.89993 A40 1.90930 -0.00455 -0.00349 0.00109 -0.00240 1.90690 A41 1.89164 0.00127 0.00288 -0.00003 0.00287 1.89451 A42 1.90143 -0.00066 -0.00320 0.00021 -0.00299 1.89844 A43 1.92798 0.00162 0.00267 -0.00224 0.00043 1.92841 A44 1.94188 0.00299 0.00302 0.00119 0.00418 1.94607 A45 1.89070 -0.00068 -0.00191 -0.00023 -0.00214 1.88856 A46 1.94846 0.00187 0.00722 -0.00184 0.00539 1.95385 A47 1.91541 -0.00353 -0.00864 -0.00184 -0.01045 1.90496 A48 1.88318 0.00093 -0.00055 0.00148 0.00084 1.88401 A49 1.90569 0.00065 -0.00020 -0.00022 -0.00043 1.90527 A50 1.90648 -0.00100 0.00127 0.00079 0.00203 1.90851 A51 1.90407 0.00110 0.00093 0.00175 0.00265 1.90672 A52 1.80425 0.00484 0.00450 -0.00322 0.00128 1.80553 A53 1.82450 -0.00031 -0.00203 -0.00108 -0.00310 1.82140 A54 1.86445 0.00331 0.00434 0.00151 0.00584 1.87029 A55 1.94970 -0.00139 0.00079 0.00097 0.00165 1.95135 A56 1.91117 -0.00058 0.00242 -0.00680 -0.00436 1.90681 A57 1.91981 -0.00139 -0.00410 0.00100 -0.00310 1.91671 A58 1.91563 0.00108 -0.00717 0.00276 -0.00436 1.91127 A59 1.85098 0.00178 0.00302 0.00389 0.00696 1.85794 A60 1.91574 0.00059 0.00506 -0.00149 0.00358 1.91931 A61 1.96421 -0.00010 0.00043 -0.00054 -0.00017 1.96405 A62 1.95557 -0.00165 0.00379 0.00166 0.00538 1.96095 A63 1.85791 -0.00021 -0.00040 -0.00056 -0.00093 1.85699 A64 1.89541 0.00096 -0.00114 -0.00422 -0.00533 1.89008 A65 1.94345 0.00113 -0.00353 0.00392 0.00042 1.94387 A66 1.90367 -0.00056 -0.00147 -0.00185 -0.00330 1.90037 A67 1.90653 0.00039 0.00284 0.00092 0.00374 1.91027 A68 1.83051 -0.00003 0.00804 -0.00989 -0.00185 1.82866 A69 1.94690 0.00013 -0.00162 -0.00281 -0.00446 1.94243 A70 1.90041 0.00009 0.00112 0.00086 0.00196 1.90236 A71 1.89876 0.00033 0.00111 -0.00016 0.00094 1.89969 A72 1.87976 -0.00153 -0.00291 0.00107 -0.00182 1.87795 A73 1.91767 -0.00087 -0.00174 0.00073 -0.00101 1.91666 A74 1.92029 0.00189 0.00419 0.00034 0.00451 1.92480 A75 1.90638 0.00128 0.00033 0.00183 0.00210 1.90848 A76 1.89838 -0.00095 -0.00044 -0.00091 -0.00133 1.89705 A77 1.90941 -0.00057 -0.00040 -0.00134 -0.00174 1.90767 A78 1.94528 -0.00114 -0.00144 0.00084 -0.00058 1.94470 A79 1.88159 -0.00036 -0.00251 -0.00067 -0.00316 1.87843 A80 1.92253 0.00176 0.00446 0.00023 0.00468 1.92721 A81 1.89002 -0.00182 -0.00535 0.00237 -0.00298 1.88704 A82 1.86463 0.00256 0.00478 0.00054 0.00532 1.86995 A83 1.84671 0.00123 0.00102 0.00104 0.00206 1.84877 D1 1.11468 -0.00044 -0.00652 -0.01553 -0.02200 1.09268 D2 -1.00907 0.00023 0.00077 -0.01178 -0.01102 -1.02009 D3 -3.05279 -0.00160 -0.00484 -0.01331 -0.01812 -3.07091 D4 0.91641 0.00090 0.00494 0.00780 0.01269 0.92910 D5 3.04653 0.00037 -0.00185 0.00299 0.00116 3.04769 D6 -1.13658 0.00284 0.00621 0.00684 0.01309 -1.12349 D7 1.00299 0.00052 0.00052 0.00790 0.00843 1.01142 D8 3.11677 -0.00085 -0.00208 0.01374 0.01168 3.12845 D9 -1.05123 0.00082 0.00317 0.00966 0.01283 -1.03840 D10 -1.18628 0.00256 0.00883 0.01415 0.02298 -1.16329 D11 0.92750 0.00118 0.00623 0.01999 0.02623 0.95374 D12 3.04269 0.00286 0.01148 0.01591 0.02738 3.07007 D13 2.98580 0.00092 0.00190 0.00928 0.01117 2.99698 D14 -1.18360 -0.00045 -0.00070 0.01512 0.01442 -1.16918 D15 0.93159 0.00122 0.00454 0.01103 0.01557 0.94715 D16 0.97804 0.00004 -0.00069 0.00570 0.00502 0.98306 D17 3.12201 0.00090 0.00284 0.00766 0.01051 3.13252 D18 -1.11211 0.00058 -0.00064 0.00725 0.00665 -1.10546 D19 -2.87131 0.00146 0.02776 0.02086 0.04859 -2.82273 D20 1.37295 -0.00082 0.01818 0.01956 0.03773 1.41068 D21 -0.74907 -0.00023 0.01772 0.02026 0.03802 -0.71105 D22 -0.99469 0.00170 0.00173 0.00259 0.00432 -0.99037 D23 -3.06757 0.00192 0.00174 0.00104 0.00278 -3.06479 D24 1.12137 0.00034 0.00123 0.00146 0.00269 1.12406 D25 3.10434 0.00096 -0.00172 0.00294 0.00124 3.10557 D26 1.03146 0.00118 -0.00171 0.00139 -0.00030 1.03116 D27 -1.06278 -0.00040 -0.00222 0.00181 -0.00040 -1.06318 D28 1.04245 0.00043 -0.00127 0.00010 -0.00117 1.04128 D29 -1.03043 0.00065 -0.00126 -0.00145 -0.00271 -1.03314 D30 -3.12467 -0.00092 -0.00177 -0.00103 -0.00281 -3.12748 D31 1.53425 -0.00090 0.00183 0.03105 0.03292 1.56717 D32 -2.60349 -0.00094 0.00320 0.03176 0.03495 -2.56854 D33 -0.55446 -0.00115 -0.00047 0.03536 0.03485 -0.51961 D34 -0.89667 -0.00003 0.00305 0.00362 0.00669 -0.88998 D35 1.22998 0.00013 0.00310 0.00503 0.00814 1.23813 D36 -2.97812 0.00149 0.00680 0.00432 0.01114 -2.96698 D37 -2.98408 -0.00070 -0.00007 0.00371 0.00364 -2.98044 D38 -0.85743 -0.00054 -0.00003 0.00512 0.00509 -0.85234 D39 1.21765 0.00082 0.00368 0.00442 0.00808 1.22574 D40 1.21234 -0.00069 -0.00077 0.00177 0.00101 1.21335 D41 -2.94419 -0.00053 -0.00073 0.00319 0.00246 -2.94173 D42 -0.86911 0.00083 0.00298 0.00248 0.00546 -0.86365 D43 1.20037 -0.00043 -0.01722 -0.02120 -0.03840 1.16197 D44 -2.97962 -0.00040 -0.01428 -0.02330 -0.03757 -3.01719 D45 -0.92585 -0.00087 -0.01671 -0.02346 -0.04017 -0.96602 D46 -2.93540 0.00077 -0.01299 -0.01967 -0.03266 -2.96806 D47 -0.83220 0.00081 -0.01006 -0.02176 -0.03183 -0.86403 D48 1.22158 0.00034 -0.01248 -0.02193 -0.03443 1.18714 D49 -0.85881 0.00041 -0.01098 -0.01901 -0.02998 -0.88879 D50 1.24438 0.00045 -0.00804 -0.02111 -0.02915 1.21523 D51 -2.98503 -0.00002 -0.01047 -0.02128 -0.03175 -3.01678 D52 -3.01900 -0.00075 -0.02148 -0.01144 -0.03293 -3.05193 D53 1.14880 -0.00040 -0.02023 -0.00868 -0.02881 1.11999 D54 -0.92399 -0.00026 -0.01601 -0.01062 -0.02660 -0.95060 D55 -0.94965 0.00026 -0.01567 -0.00990 -0.02562 -0.97526 D56 -3.06503 0.00061 -0.01442 -0.00714 -0.02150 -3.08654 D57 1.14536 0.00075 -0.01020 -0.00908 -0.01929 1.12606 D58 1.14311 0.00011 -0.01212 -0.01107 -0.02328 1.11983 D59 -0.97228 0.00047 -0.01087 -0.00831 -0.01916 -0.99144 D60 -3.04507 0.00060 -0.00665 -0.01025 -0.01695 -3.06203 D61 0.92335 -0.00114 -0.00421 -0.00811 -0.01233 0.91102 D62 -1.21810 0.00104 -0.00495 -0.00924 -0.01419 -1.23230 D63 2.97999 -0.00139 -0.00858 -0.01010 -0.01869 2.96130 D64 3.00108 0.00082 -0.00426 -0.00622 -0.01048 2.99059 D65 0.85962 0.00300 -0.00500 -0.00735 -0.01235 0.84728 D66 -1.22547 0.00057 -0.00863 -0.00821 -0.01684 -1.24231 D67 -1.19250 0.00066 -0.00298 -0.00848 -0.01146 -1.20395 D68 2.94923 0.00284 -0.00372 -0.00961 -0.01332 2.93592 D69 0.86414 0.00041 -0.00735 -0.01047 -0.01781 0.84633 D70 -0.63696 -0.00155 0.01995 0.00216 0.02209 -0.61487 D71 -2.72833 -0.00108 0.01965 0.00035 0.02002 -2.70831 D72 1.46113 -0.00068 0.01904 0.00295 0.02198 1.48311 D73 -2.86452 0.00027 0.02500 0.00991 0.03492 -2.82960 D74 -0.74407 0.00056 0.02582 0.01171 0.03752 -0.70655 D75 1.35434 0.00034 0.02562 0.01221 0.03783 1.39217 D76 -2.68104 0.00045 0.00372 0.05016 0.05389 -2.62714 D77 1.52128 0.00074 0.00070 0.05089 0.05160 1.57288 D78 -0.57935 -0.00146 -0.00063 0.05189 0.05124 -0.52812 D79 -3.06891 0.00173 0.01357 0.00528 0.01887 -3.05004 D80 1.08841 0.00168 0.02043 0.00583 0.02627 1.11469 D81 -1.01828 0.00219 0.01520 0.01135 0.02654 -0.99174 D82 -0.94789 -0.00106 0.00730 0.00161 0.00894 -0.93895 D83 -3.07375 -0.00110 0.01417 0.00216 0.01635 -3.05740 D84 1.10274 -0.00059 0.00893 0.00768 0.01662 1.11936 D85 1.13302 0.00006 0.00906 0.00407 0.01311 1.14614 D86 -0.99284 0.00002 0.01592 0.00462 0.02052 -0.97232 D87 -3.09953 0.00053 0.01069 0.01014 0.02079 -3.07875 D88 -3.06484 0.00140 0.00540 0.00169 0.00711 -3.05773 D89 1.07742 0.00092 0.00212 0.00531 0.00738 1.08481 D90 -1.00498 0.00111 0.00015 0.00345 0.00360 -1.00138 D91 0.87288 -0.00017 -0.00942 -0.00678 -0.01623 0.85664 D92 3.00128 0.00009 -0.01176 -0.00132 -0.01309 2.98819 D93 -1.23106 0.00092 -0.00922 -0.00269 -0.01192 -1.24298 D94 2.99616 -0.00109 -0.01079 -0.01284 -0.02365 2.97252 D95 -1.15862 -0.00083 -0.01313 -0.00739 -0.02051 -1.17912 D96 0.89223 0.00000 -0.01059 -0.00876 -0.01933 0.87290 D97 -1.21872 0.00119 -0.00678 -0.01097 -0.01777 -1.23649 D98 0.90968 0.00145 -0.00911 -0.00551 -0.01463 0.89505 D99 2.96053 0.00228 -0.00657 -0.00688 -0.01345 2.94708 D100 -3.10761 -0.00073 0.04400 0.00511 0.04909 -3.05853 D101 1.02938 0.00068 0.04612 0.00657 0.05271 1.08209 D102 -0.99844 -0.00245 0.04360 0.00113 0.04475 -0.95369 D103 -1.10784 -0.00007 -0.00586 -0.00404 -0.00987 -1.11771 D104 3.10320 0.00169 -0.00200 -0.00421 -0.00617 3.09702 D105 1.01033 -0.00085 -0.00833 -0.00503 -0.01335 0.99698 D106 -0.85568 -0.00061 0.00536 0.00601 0.01139 -0.84429 D107 -2.98235 0.00059 0.00720 0.00442 0.01163 -2.97072 D108 1.20012 -0.00064 0.00228 0.00549 0.00779 1.20791 D109 -2.93439 0.00000 0.00569 0.00295 0.00865 -2.92574 D110 1.22212 0.00120 0.00753 0.00135 0.00890 1.23102 D111 -0.87859 -0.00003 0.00262 0.00243 0.00505 -0.87354 D112 1.24346 -0.00083 0.00537 0.00054 0.00591 1.24937 D113 -0.88321 0.00036 0.00721 -0.00105 0.00615 -0.87706 D114 -2.98392 -0.00086 0.00229 0.00003 0.00230 -2.98162 D115 2.45845 0.00294 -0.00988 0.06261 0.05276 2.51121 D116 -1.68867 0.00145 -0.00759 0.06662 0.05902 -1.62965 D117 0.41498 0.00173 -0.00977 0.06741 0.05763 0.47262 D118 0.96434 0.00067 0.00086 -0.00144 -0.00060 0.96375 D119 3.06246 -0.00039 -0.00039 -0.00084 -0.00124 3.06122 D120 -1.10886 0.00085 0.00260 -0.00048 0.00213 -1.10673 D121 3.04877 -0.00011 -0.00060 -0.00137 -0.00196 3.04681 D122 -1.13630 -0.00118 -0.00185 -0.00077 -0.00261 -1.13891 D123 0.97557 0.00007 0.00115 -0.00040 0.00076 0.97633 D124 -1.14280 0.00076 0.00171 0.00010 0.00181 -1.14099 D125 0.95532 -0.00031 0.00046 0.00070 0.00117 0.95648 D126 3.06718 0.00094 0.00346 0.00107 0.00454 3.07172 D127 -1.07088 -0.00083 -0.00004 0.00280 0.00273 -1.06814 D128 3.09855 -0.00013 0.00299 0.00506 0.00805 3.10660 D129 1.00860 0.00075 0.00442 0.00333 0.00778 1.01637 D130 3.06871 0.00032 -0.00689 -0.00159 -0.00851 3.06020 D131 0.96588 0.00007 -0.00610 -0.00380 -0.00989 0.95599 D132 -1.12190 0.00009 -0.00499 -0.00366 -0.00864 -1.13054 Item Value Threshold Converged? Maximum Force 0.004837 0.002500 NO RMS Force 0.001433 0.001667 YES Maximum Displacement 0.320243 0.010000 NO RMS Displacement 0.078931 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415385 0.000000 3 O 1.403180 2.365884 0.000000 4 C 1.533340 2.399401 2.380716 0.000000 5 C 2.415044 1.439572 2.934060 2.868561 0.000000 6 C 2.385610 2.828915 1.430174 3.705610 3.435918 7 C 2.518187 2.863964 2.935494 1.530245 2.506494 8 O 2.489456 3.691877 2.832459 1.429014 4.200510 9 C 2.933693 2.478035 3.538490 2.509695 1.539505 10 C 3.690396 2.368706 4.293868 4.223962 1.520650 11 C 3.659271 4.081235 2.387367 4.719989 4.275857 12 O 3.765205 4.142729 4.242773 2.409487 3.750726 13 O 3.625161 3.029657 4.584269 3.006403 2.445970 14 O 4.131097 2.821776 4.500626 5.062318 2.400199 15 C 4.891776 5.119908 3.756031 6.115938 5.365951 16 O 3.970574 4.119661 2.829796 4.790432 3.812206 17 C 6.164002 6.395571 4.919949 7.234144 6.404080 18 O 5.255581 5.672631 4.194190 6.536550 6.223098 19 C 5.315167 5.516882 4.097537 5.984131 5.075093 20 C 6.319873 6.405929 5.110348 7.211920 6.072816 21 O 7.239071 7.331408 6.093689 8.432598 7.387908 22 O 5.922215 5.938178 4.878410 6.383406 5.165674 23 O 7.604580 7.756532 6.342588 8.384276 7.349562 24 H 1.098953 1.994908 2.070585 2.171838 3.302319 25 H 2.125474 2.603680 3.302632 1.098059 3.180958 26 H 2.708806 2.079704 2.660690 3.311342 1.099654 27 H 2.828847 3.434242 2.081581 4.186112 4.322279 28 H 2.539346 2.388573 2.081975 3.965960 2.936472 29 H 2.794526 3.286729 2.649802 2.165193 2.816632 30 H 2.891553 4.082794 3.446206 1.959022 4.803548 31 H 3.875532 3.389055 4.213558 3.461535 2.143588 32 H 4.526541 3.321646 5.005210 4.840511 2.142371 33 H 3.904497 2.557334 4.800877 4.307459 2.142204 34 H 3.955772 4.687592 2.567101 4.798130 4.939893 35 H 3.808500 4.472534 4.258469 2.321288 4.355339 36 H 4.053849 3.750216 4.972243 3.074298 3.238064 37 H 4.810429 3.441470 5.318955 5.731182 3.180014 38 H 5.003215 4.929694 4.081676 6.330274 5.124661 39 H 6.466914 6.912506 5.132248 7.427996 6.989409 40 H 6.096082 6.387645 5.094063 7.429603 6.913751 41 H 5.505744 5.964632 4.186296 6.030851 5.637008 42 H 6.454282 6.296991 5.397182 7.419904 5.865025 43 H 8.012963 8.193569 6.803703 9.151724 8.242058 44 H 5.574985 5.660606 4.607744 5.820475 4.810251 45 H 7.829630 7.911430 6.619844 8.490981 7.333858 6 7 8 9 10 6 C 0.000000 7 C 4.206909 0.000000 8 O 4.215043 2.385314 0.000000 9 C 4.473267 1.529833 3.743140 0.000000 10 C 4.473546 3.867570 5.618363 2.539829 0.000000 11 C 1.517290 4.875781 5.041433 5.198051 5.293453 12 O 5.581488 1.429806 2.766597 2.401869 4.921194 13 O 5.529419 2.416518 4.251359 1.419250 2.865536 14 O 4.216192 4.906621 6.388912 3.770221 1.422041 15 C 2.523281 6.329681 6.474393 6.485634 6.104534 16 O 2.407952 4.490590 5.281824 4.610739 4.762006 17 C 3.883088 7.226959 7.501294 7.403249 7.119891 18 O 2.949271 7.038303 6.723857 7.342826 7.004024 19 C 3.699868 5.520836 6.308439 5.705728 5.955362 20 C 4.321949 6.883579 7.580645 6.935059 6.729231 21 O 4.889016 8.483497 8.773140 8.526131 7.897532 22 O 4.699937 5.596054 6.816896 5.596230 5.902513 23 O 5.647993 7.960560 8.633527 8.083420 8.014742 24 H 2.707419 3.469780 2.820761 3.886634 4.357093 25 H 4.496351 2.144882 2.074001 2.721853 4.270440 26 H 2.960892 2.794920 4.442650 2.147798 2.144204 27 H 1.098581 4.974500 4.503514 5.347372 5.291968 28 H 1.093819 4.360822 4.780741 4.245985 3.674843 29 H 3.863387 1.097470 2.643131 2.164168 4.254989 30 H 4.726241 3.166086 0.970294 4.395895 6.126364 31 H 5.051532 2.167096 4.542229 1.103157 2.836928 32 H 5.243425 4.150146 6.198101 2.683812 1.101023 33 H 5.085626 4.148289 5.736217 2.833654 1.096873 34 H 2.132085 5.010278 4.799872 5.627324 6.122426 35 H 5.670291 1.909891 2.176533 3.177158 5.621293 36 H 6.078307 2.380390 4.082670 1.912929 3.819558 37 H 4.997328 5.658776 7.091983 4.449260 1.942551 38 H 2.746578 6.507176 6.904317 6.408760 5.604169 39 H 4.249806 7.472200 7.486297 7.854972 7.864133 40 H 3.779125 7.912448 7.670981 8.116646 7.551031 41 H 3.971896 5.631019 6.100813 6.092825 6.696060 42 H 4.525456 7.037112 7.978123 6.846590 6.282164 43 H 5.660432 9.188823 9.387931 9.316036 8.806543 44 H 4.720191 4.898845 6.211921 4.995282 5.675818 45 H 6.066387 7.895777 8.785211 7.953074 7.956293 11 12 13 14 15 11 C 0.000000 12 O 6.190980 0.000000 13 O 6.447420 2.704094 0.000000 14 O 4.957984 6.115559 4.243175 0.000000 15 C 1.527273 7.678018 7.691153 5.431849 0.000000 16 O 1.437225 5.759198 5.968049 4.552543 2.416467 17 C 2.532643 8.498354 8.706448 6.459286 1.531176 18 O 2.408074 8.362522 8.453282 6.312316 1.425109 19 C 2.378765 6.642821 7.107671 5.724514 2.864876 20 C 2.923799 8.081672 8.295196 6.189037 2.537347 21 O 3.748235 9.799987 9.775946 7.024494 2.377783 22 O 3.595643 6.574885 6.987763 5.815414 4.140487 23 O 4.181653 9.053695 9.473148 7.515936 3.758215 24 H 4.139108 4.565098 4.328615 4.640693 5.190068 25 H 5.656662 2.634244 2.659412 5.216620 6.979245 26 H 3.462189 4.118599 3.359405 2.572138 4.546016 27 H 2.126689 6.289156 6.276470 4.946164 2.702909 28 H 2.158520 5.784491 5.214555 3.211662 2.809845 29 H 4.212916 2.073248 3.352596 5.109271 5.703536 30 H 5.693037 3.394404 4.664245 6.878251 7.049133 31 H 5.508969 2.748258 2.059939 4.039357 6.761414 32 H 5.848056 5.033299 3.003123 2.081003 6.669334 33 H 6.097804 5.039336 2.610738 2.090152 6.925624 34 H 1.101624 6.197358 6.886834 5.938037 2.158943 35 H 6.311897 0.976622 3.435830 6.741061 7.820770 36 H 6.944035 2.120989 0.978046 5.195996 8.278596 37 H 5.814437 6.798418 4.667703 0.968726 6.174322 38 H 2.163217 7.907011 7.541819 4.732411 1.099299 39 H 2.847401 8.665095 9.180321 7.319959 2.144189 40 H 3.223750 9.260323 9.212267 6.712921 1.917917 41 H 2.603774 6.641840 7.500792 6.584009 3.231467 42 H 3.348610 8.278662 8.150032 5.606284 2.852548 43 H 4.432075 10.463717 10.598550 7.968320 3.144680 44 H 3.792343 5.760891 6.386737 5.823793 4.642246 45 H 4.648807 8.911175 9.344090 7.552816 4.443119 16 17 18 19 20 16 O 0.000000 17 C 2.859693 0.000000 18 O 3.659103 2.415114 0.000000 19 C 1.423148 2.493934 4.127838 0.000000 20 C 2.441878 1.523060 3.769369 1.533688 0.000000 21 O 4.110347 1.437562 2.848511 3.768185 2.445885 22 O 2.298356 3.704496 5.472971 1.399981 2.368646 23 O 3.687776 2.392059 4.785583 2.441116 1.419879 24 H 4.738476 6.579548 5.272983 6.088752 6.954804 25 H 5.740555 8.174925 7.345905 6.985016 8.172025 26 H 2.787447 5.444060 5.555718 4.001935 5.008735 27 H 3.342361 4.154945 2.553879 4.494434 4.919768 28 H 2.644304 4.187521 3.403135 4.007410 4.493756 29 H 3.710650 6.440500 6.492770 4.591566 6.022058 30 H 6.081887 8.162227 7.141233 7.154163 8.362205 31 H 4.651708 7.488558 7.772442 5.546591 6.803095 32 H 5.069357 7.508229 7.705553 6.090577 6.901760 33 H 5.712123 8.044284 7.692454 6.962715 7.751048 34 H 2.079189 2.817857 2.625760 2.614924 3.296725 35 H 6.065432 8.671507 8.364838 6.943243 8.383768 36 H 6.461770 9.248716 9.014884 7.527927 8.813249 37 H 5.484421 7.228396 6.967775 6.643377 7.012878 38 H 2.704245 2.122826 2.075913 3.301337 2.825982 39 H 3.338319 1.095465 2.572437 2.812878 2.144693 40 H 4.325343 2.541951 0.970572 4.656478 3.987577 41 H 2.063923 2.778645 4.239720 1.104206 2.172486 42 H 2.701068 2.153885 4.173200 2.141452 1.100612 43 H 4.792095 1.965545 3.417954 4.236551 2.875037 44 H 2.467889 4.406510 5.916692 1.925306 3.215129 45 H 3.870930 3.221163 5.587370 2.534066 1.928685 21 22 23 24 25 21 O 0.000000 22 O 4.794189 0.000000 23 O 2.943015 2.860018 0.000000 24 H 7.551843 6.833754 8.260346 0.000000 25 H 9.311595 7.335492 9.385223 2.418969 0.000000 26 H 6.467019 4.086347 6.263356 3.678054 3.904777 27 H 5.008531 5.627920 6.193747 2.720294 4.883577 28 H 5.007109 4.829069 5.896752 2.880298 4.592451 29 H 7.758138 4.663914 7.015299 3.821196 3.058746 30 H 9.382665 7.730505 9.442830 2.869910 2.158702 31 H 8.614954 5.170905 7.844112 4.890781 3.765522 32 H 8.297537 5.780355 8.086607 5.307155 4.919699 33 H 8.803877 6.958495 9.060578 4.388970 4.071520 34 H 4.137522 3.887777 4.307230 4.385887 5.808914 35 H 10.000507 7.021915 9.338446 4.458350 2.559446 36 H 10.393911 7.372519 9.928477 4.743937 2.680563 37 H 7.672566 6.726921 8.334641 5.179982 5.735854 38 H 2.499919 4.357631 4.129939 5.296206 7.092382 39 H 2.077356 4.084016 2.557698 6.845361 8.421059 40 H 2.441266 5.955356 4.891058 6.078906 8.204876 41 H 4.152421 2.061789 2.670569 6.238672 7.093535 42 H 2.626272 2.560918 2.077961 7.104330 8.300258 43 H 0.965952 5.230115 2.921094 8.320851 10.069068 44 H 5.606333 0.971995 3.720788 6.555047 6.772116 45 H 3.816169 2.439283 0.972568 8.582523 9.483855 26 27 28 29 30 26 H 0.000000 27 H 3.990770 0.000000 28 H 2.531766 1.794873 0.000000 29 H 2.659525 4.711756 4.167478 0.000000 30 H 5.171588 4.828267 5.271193 3.576118 0.000000 31 H 2.371582 6.027229 4.805479 2.428075 5.285383 32 H 2.523114 6.155771 4.495478 4.463957 6.786918 33 H 3.044636 5.772258 4.305331 4.767881 6.097736 34 H 4.172857 2.459568 3.050189 4.251101 5.443668 35 H 4.701380 6.246013 6.019445 2.428246 2.704611 36 H 4.039582 6.802584 5.905165 3.365062 4.467946 37 H 3.507611 5.614645 3.953852 5.966841 7.498711 38 H 4.348345 3.011716 2.585061 5.991028 7.464820 39 H 6.043494 4.397034 4.786033 6.621737 8.128887 40 H 6.234733 3.381241 4.051655 7.374662 8.073246 41 H 4.623789 4.638720 4.533461 4.619691 6.939278 42 H 4.819436 5.190754 4.426924 6.271441 8.755980 43 H 7.294868 5.729106 5.879571 8.404286 10.001113 44 H 3.795100 5.698759 4.911268 3.933144 7.156086 45 H 6.234297 6.736425 6.256804 6.932784 9.645775 31 32 33 34 35 31 H 0.000000 32 H 2.547249 0.000000 33 H 3.324232 1.780464 0.000000 34 H 5.950351 6.659919 6.881400 0.000000 35 H 3.655542 5.855849 5.696364 6.175359 0.000000 36 H 2.389531 3.871719 3.581569 7.253880 2.839726 37 H 4.743985 2.511207 2.172098 6.809558 7.427371 38 H 6.667756 6.169657 6.427017 3.070128 8.151002 39 H 7.965094 8.269178 8.763086 2.693475 8.734500 40 H 8.514116 8.237804 8.247751 3.523310 9.296225 41 H 5.983620 6.871130 7.649460 2.350932 6.810108 42 H 6.665585 6.395418 7.324899 3.993260 8.682919 43 H 9.375204 9.179029 9.725699 4.633099 10.626729 44 H 4.514510 5.508103 6.686935 3.972269 6.217853 45 H 7.585719 7.897258 9.029505 4.805604 9.264011 36 37 38 39 40 36 H 0.000000 37 H 5.644337 0.000000 38 H 8.230370 5.392614 0.000000 39 H 9.635789 8.123241 3.020814 0.000000 40 H 9.822452 7.295297 2.240648 2.798132 0.000000 41 H 7.807410 7.521732 3.943685 2.651262 4.852332 42 H 8.755088 6.364832 2.700888 3.050085 4.274512 43 H 11.177521 8.629438 3.430290 2.154685 2.969266 44 H 6.676070 6.761702 4.918077 4.683177 6.511314 45 H 9.769402 8.382645 4.729487 3.438342 5.751131 41 42 43 44 45 41 H 0.000000 42 H 3.062160 0.000000 43 H 4.445515 3.226406 0.000000 44 H 2.281276 3.463781 6.055875 0.000000 45 H 2.838133 2.324750 3.849972 3.291850 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997921 -1.232266 -0.879743 2 8 0 2.184671 0.037887 -1.475689 3 8 0 0.746660 -1.400784 -0.267484 4 6 0 3.084324 -1.446523 0.180895 5 6 0 2.148837 1.158414 -0.572637 6 6 0 -0.373678 -1.112166 -1.108280 7 6 0 3.034091 -0.337038 1.233592 8 8 0 2.994387 -2.694368 0.871457 9 6 0 3.177633 1.031753 0.565613 10 6 0 2.382133 2.397746 -1.422345 11 6 0 -1.585849 -0.893961 -0.222167 12 8 0 4.122174 -0.512267 2.144479 13 8 0 4.503355 1.202301 0.088492 14 8 0 1.277673 2.579791 -2.299401 15 6 0 -2.862501 -0.702520 -1.038299 16 8 0 -1.369398 0.268489 0.594825 17 6 0 -4.059396 -0.355010 -0.148816 18 8 0 -3.139884 -1.897246 -1.763989 19 6 0 -2.417991 0.477963 1.533934 20 6 0 -3.747565 0.771230 0.827942 21 8 0 -5.133397 0.002372 -1.035035 22 8 0 -2.105193 1.589179 2.325959 23 8 0 -4.815977 0.876559 1.757165 24 1 0 2.132595 -1.942862 -1.707157 25 1 0 4.048428 -1.382509 -0.340774 26 1 0 1.150306 1.224791 -0.116823 27 1 0 -0.587034 -1.969665 -1.761008 28 1 0 -0.177649 -0.222734 -1.714023 29 1 0 2.084765 -0.385801 1.782085 30 1 0 3.516318 -3.347078 0.378478 31 1 0 2.956622 1.827753 1.296705 32 1 0 2.490311 3.265645 -0.753539 33 1 0 3.320067 2.273767 -1.977359 34 1 0 -1.696072 -1.777920 0.425940 35 1 0 4.208073 -1.482777 2.211720 36 1 0 5.065463 0.823122 0.793354 37 1 0 1.613277 3.020964 -3.093861 38 1 0 -2.737191 0.139020 -1.734407 39 1 0 -4.337255 -1.249803 0.418797 40 1 0 -3.910352 -1.680201 -2.312880 41 1 0 -2.519055 -0.424043 2.162775 42 1 0 -3.628600 1.713141 0.271167 43 1 0 -5.959459 -0.318397 -0.650597 44 1 0 -1.278890 1.383429 2.794642 45 1 0 -4.542982 1.551129 2.402393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4050405 0.1322248 0.1306892 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2287.2987755037 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87321819 A.U. after 14 cycles Convg = 0.5060D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004672296 RMS 0.001178902 Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.65D-01 DXMaxT set to 7.96D-01 Eigenvalues --- 0.00022 0.00209 0.00247 0.00375 0.00492 Eigenvalues --- 0.00513 0.00567 0.00735 0.00870 0.01203 Eigenvalues --- 0.01245 0.01300 0.01327 0.01341 0.01356 Eigenvalues --- 0.01372 0.01400 0.02138 0.02791 0.02965 Eigenvalues --- 0.03243 0.03429 0.04333 0.04470 0.04527 Eigenvalues --- 0.04645 0.04735 0.04826 0.04852 0.04935 Eigenvalues --- 0.05142 0.05203 0.05318 0.05469 0.05528 Eigenvalues --- 0.05674 0.05716 0.05948 0.05981 0.06152 Eigenvalues --- 0.06324 0.06543 0.06707 0.06867 0.06999 Eigenvalues --- 0.07164 0.07460 0.07649 0.07798 0.08227 Eigenvalues --- 0.09024 0.09435 0.10428 0.11055 0.11260 Eigenvalues --- 0.11329 0.11741 0.12945 0.13645 0.13809 Eigenvalues --- 0.14280 0.14490 0.15919 0.15991 0.15999 Eigenvalues --- 0.16033 0.16127 0.16247 0.16450 0.16778 Eigenvalues --- 0.16941 0.17798 0.17890 0.18644 0.18787 Eigenvalues --- 0.19193 0.19812 0.19940 0.20419 0.21393 Eigenvalues --- 0.22445 0.24830 0.25880 0.26403 0.26825 Eigenvalues --- 0.26844 0.27118 0.27318 0.27778 0.28203 Eigenvalues --- 0.28521 0.30125 0.31556 0.34054 0.34189 Eigenvalues --- 0.34229 0.34252 0.34292 0.34330 0.34372 Eigenvalues --- 0.34385 0.34392 0.34435 0.34486 0.34516 Eigenvalues --- 0.34700 0.35601 0.37463 0.37829 0.38023 Eigenvalues --- 0.38939 0.39897 0.40620 0.41242 0.41349 Eigenvalues --- 0.41499 0.41674 0.41756 0.42292 0.43699 Eigenvalues --- 0.49338 0.51127 0.51261 0.51323 0.51373 Eigenvalues --- 0.51402 0.51470 0.51956 1.136451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.37026 -0.38915 0.09364 -0.83303 0.75828 Cosine: 0.684 > 0.670 Length: 0.763 GDIIS step was calculated using 5 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.07749291 RMS(Int)= 0.00233968 Iteration 2 RMS(Cart)= 0.00343821 RMS(Int)= 0.00003549 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00003506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003506 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67469 -0.00255 -0.00306 -0.00055 -0.00358 2.67111 R2 2.65163 -0.00121 -0.00182 -0.00148 -0.00330 2.64832 R3 2.89759 0.00048 0.00328 -0.00198 0.00127 2.89886 R4 2.07672 0.00142 0.00265 -0.00087 0.00177 2.07849 R5 2.72040 -0.00063 0.00057 -0.00048 0.00009 2.72049 R6 2.70264 -0.00119 -0.00224 -0.00016 -0.00240 2.70024 R7 2.89174 -0.00197 -0.00180 0.00144 -0.00035 2.89139 R8 2.70044 0.00106 -0.00165 0.00218 0.00053 2.70097 R9 2.07503 -0.00043 -0.00036 -0.00078 -0.00115 2.07388 R10 2.90924 -0.00298 -0.00499 0.00014 -0.00483 2.90441 R11 2.87361 -0.00071 -0.00084 0.00074 -0.00010 2.87351 R12 2.07804 -0.00062 0.00004 0.00108 0.00112 2.07916 R13 2.86726 0.00035 -0.00261 -0.00044 -0.00305 2.86421 R14 2.07602 -0.00029 0.00077 -0.00005 0.00072 2.07674 R15 2.06702 0.00080 0.00185 0.00001 0.00185 2.06887 R16 2.89097 0.00024 0.00028 0.00037 0.00062 2.89159 R17 2.70194 0.00096 -0.00177 0.00101 -0.00076 2.70118 R18 2.07392 0.00031 0.00020 -0.00023 -0.00002 2.07390 R19 1.83359 -0.00179 -0.00131 -0.00070 -0.00201 1.83158 R20 2.68199 0.00080 0.00051 0.00033 0.00084 2.68283 R21 2.08467 0.00028 0.00043 0.00017 0.00060 2.08527 R22 2.68727 0.00214 0.00129 0.00024 0.00153 2.68880 R23 2.08063 0.00055 0.00019 -0.00052 -0.00034 2.08030 R24 2.07279 -0.00042 0.00025 -0.00079 -0.00054 2.07224 R25 2.88613 0.00211 0.00377 0.00252 0.00626 2.89239 R26 2.71596 -0.00406 -0.00351 0.00184 -0.00169 2.71427 R27 2.08177 0.00060 0.00058 -0.00006 0.00052 2.08229 R28 1.84555 -0.00218 -0.00289 0.00086 -0.00203 1.84352 R29 1.84824 -0.00317 -0.00283 0.00032 -0.00251 1.84573 R30 1.83063 -0.00149 -0.00081 -0.00105 -0.00186 1.82877 R31 2.89350 -0.00019 0.00346 -0.00128 0.00218 2.89568 R32 2.69307 -0.00128 0.00268 0.00053 0.00320 2.69627 R33 2.07737 0.00153 0.00047 0.00021 0.00068 2.07806 R34 2.68936 -0.00346 -0.00432 0.00014 -0.00417 2.68519 R35 2.87817 -0.00033 -0.00106 0.00072 -0.00032 2.87785 R36 2.71660 -0.00357 -0.01235 0.00080 -0.01155 2.70505 R37 2.07013 0.00245 0.00606 0.00020 0.00625 2.07638 R38 1.83412 0.00097 -0.00105 0.00126 0.00020 1.83432 R39 2.89825 -0.00271 0.00091 -0.00110 -0.00016 2.89809 R40 2.64558 -0.00153 -0.00274 -0.00039 -0.00314 2.64244 R41 2.08665 0.00122 0.00157 -0.00053 0.00103 2.08768 R42 2.68318 0.00049 -0.00243 0.00100 -0.00144 2.68174 R43 2.07986 -0.00014 0.00054 -0.00023 0.00030 2.08016 R44 1.82539 0.00184 0.00431 0.00033 0.00464 1.83003 R45 1.83680 -0.00104 -0.00115 0.00025 -0.00090 1.83590 R46 1.83789 -0.00107 -0.00100 0.00000 -0.00100 1.83689 A1 1.99232 -0.00063 -0.00736 -0.00513 -0.01246 1.97986 A2 1.89986 0.00009 0.00186 -0.00135 0.00050 1.90036 A3 1.82046 -0.00054 -0.00040 0.00277 0.00233 1.82279 A4 1.88936 0.00026 -0.00183 0.00279 0.00096 1.89033 A5 1.93922 -0.00031 -0.00243 0.00167 -0.00075 1.93847 A6 1.92157 0.00119 0.01093 -0.00086 0.01007 1.93163 A7 2.01650 -0.00063 -0.00678 -0.00241 -0.00913 2.00737 A8 2.00181 -0.00037 -0.00229 -0.00558 -0.00787 1.99393 A9 1.92974 0.00053 -0.00576 -0.00138 -0.00714 1.92260 A10 1.99511 0.00111 0.00185 -0.00332 -0.00141 1.99370 A11 1.86013 -0.00107 0.00093 0.00010 0.00107 1.86120 A12 1.87404 -0.00184 -0.00465 0.00447 -0.00027 1.87377 A13 1.88954 0.00008 -0.00073 0.00079 0.00004 1.88958 A14 1.91319 0.00121 0.00837 -0.00056 0.00786 1.92106 A15 1.96398 0.00036 -0.00196 0.00131 -0.00063 1.96335 A16 1.85462 0.00025 0.00125 -0.00024 0.00098 1.85561 A17 1.90669 -0.00026 -0.00404 0.00210 -0.00198 1.90471 A18 1.95807 0.00002 0.00700 0.00025 0.00722 1.96529 A19 1.88106 -0.00047 -0.00058 -0.00396 -0.00454 1.87652 A20 1.89836 0.00010 -0.00194 0.00070 -0.00120 1.89715 A21 1.88758 -0.00155 -0.00690 0.00036 -0.00648 1.88110 A22 1.92188 0.00029 0.00278 0.00072 0.00355 1.92543 A23 1.92760 0.00063 0.00103 -0.00230 -0.00120 1.92640 A24 1.87978 0.00184 0.01275 0.00084 0.01358 1.89336 A25 1.92800 0.00006 -0.00230 0.00205 -0.00024 1.92776 A26 1.91821 -0.00124 -0.00720 -0.00154 -0.00879 1.90943 A27 1.92331 -0.00123 -0.00026 -0.00112 -0.00139 1.92192 A28 1.90120 0.00248 0.01058 -0.00148 0.00905 1.91024 A29 1.91771 -0.00069 -0.00815 0.00052 -0.00760 1.91011 A30 1.89275 -0.00108 -0.00836 0.00295 -0.00537 1.88738 A31 1.91680 0.00024 -0.00055 0.00060 0.00001 1.91681 A32 1.91180 0.00031 0.00694 -0.00146 0.00547 1.91727 A33 1.88392 0.00104 0.00716 -0.00310 0.00406 1.88799 A34 1.91107 0.00116 0.00267 -0.00079 0.00188 1.91294 A35 1.94527 -0.00241 -0.01029 0.00175 -0.00851 1.93676 A36 1.87208 0.00019 0.00289 -0.00069 0.00216 1.87424 A37 1.91979 0.00057 0.00138 -0.00067 0.00068 1.92047 A38 1.91499 -0.00160 -0.00712 0.00220 -0.00491 1.91009 A39 1.89993 0.00206 0.01051 -0.00177 0.00872 1.90865 A40 1.90690 -0.00331 -0.00931 0.00465 -0.00465 1.90225 A41 1.89451 0.00065 0.00276 0.00050 0.00323 1.89774 A42 1.89844 -0.00032 -0.00228 0.00007 -0.00221 1.89622 A43 1.92841 0.00122 0.00481 -0.00519 -0.00037 1.92804 A44 1.94607 0.00222 0.00563 0.00054 0.00622 1.95229 A45 1.88856 -0.00048 -0.00170 -0.00055 -0.00223 1.88633 A46 1.95385 0.00081 0.00754 0.00273 0.01035 1.96420 A47 1.90496 -0.00227 -0.01062 0.00086 -0.00971 1.89525 A48 1.88401 0.00106 0.00284 -0.00207 0.00075 1.88477 A49 1.90527 0.00060 -0.00569 -0.00012 -0.00589 1.89938 A50 1.90851 -0.00088 0.00049 0.00073 0.00125 1.90975 A51 1.90672 0.00069 0.00550 -0.00226 0.00324 1.90996 A52 1.80553 0.00467 0.01385 -0.00200 0.01185 1.81738 A53 1.82140 0.00017 0.00202 -0.00131 0.00071 1.82211 A54 1.87029 0.00235 0.00677 0.00061 0.00738 1.87768 A55 1.95135 -0.00126 -0.00876 0.00130 -0.00755 1.94380 A56 1.90681 -0.00068 -0.00202 0.00462 0.00262 1.90943 A57 1.91671 -0.00109 -0.01090 0.00072 -0.01014 1.90657 A58 1.91127 0.00140 0.00245 -0.00426 -0.00176 1.90951 A59 1.85794 0.00137 0.01470 -0.00157 0.01313 1.87108 A60 1.91931 0.00034 0.00495 -0.00106 0.00394 1.92325 A61 1.96405 0.00013 -0.00113 -0.00331 -0.00456 1.95949 A62 1.96095 -0.00155 -0.00805 0.00239 -0.00579 1.95516 A63 1.85699 -0.00046 0.02300 -0.00702 0.01605 1.87303 A64 1.89008 0.00105 -0.00090 -0.00205 -0.00276 1.88732 A65 1.94387 0.00135 -0.01139 0.00539 -0.00602 1.93785 A66 1.90037 -0.00055 -0.00569 0.00137 -0.00430 1.89607 A67 1.91027 0.00019 0.00355 -0.00043 0.00330 1.91356 A68 1.82866 0.00126 0.01094 0.00150 0.01244 1.84110 A69 1.94243 0.00018 0.00085 -0.00251 -0.00167 1.94076 A70 1.90236 -0.00011 0.00005 0.00018 0.00023 1.90259 A71 1.89969 0.00029 0.00107 0.00071 0.00177 1.90146 A72 1.87795 -0.00125 -0.00533 -0.00040 -0.00572 1.87222 A73 1.91666 -0.00059 -0.00510 0.00267 -0.00244 1.91422 A74 1.92480 0.00150 0.00859 -0.00070 0.00790 1.93270 A75 1.90848 0.00098 -0.00258 0.00072 -0.00187 1.90662 A76 1.89705 -0.00095 0.00282 -0.00175 0.00112 1.89816 A77 1.90767 -0.00037 -0.00045 0.00047 0.00003 1.90770 A78 1.94470 -0.00083 -0.00676 0.00300 -0.00376 1.94094 A79 1.87843 -0.00019 -0.00146 -0.00118 -0.00265 1.87579 A80 1.92721 0.00138 0.00831 -0.00125 0.00707 1.93427 A81 1.88704 -0.00148 -0.01499 -0.00012 -0.01511 1.87193 A82 1.86995 0.00183 0.00704 -0.00090 0.00614 1.87610 A83 1.84877 0.00098 0.00019 -0.00030 -0.00011 1.84866 D1 1.09268 -0.00012 -0.01720 -0.00571 -0.02289 1.06979 D2 -1.02009 -0.00010 -0.01135 -0.00488 -0.01623 -1.03633 D3 -3.07091 -0.00124 -0.02463 -0.00470 -0.02933 -3.10024 D4 0.92910 0.00079 0.05247 -0.00511 0.04734 0.97644 D5 3.04769 0.00068 0.04871 -0.00819 0.04052 3.08821 D6 -1.12349 0.00213 0.05956 -0.00642 0.05316 -1.07033 D7 1.01142 0.00087 0.00783 0.00664 0.01447 1.02589 D8 3.12845 -0.00034 -0.00134 0.00908 0.00777 3.13622 D9 -1.03840 0.00112 0.01120 0.00637 0.01758 -1.02082 D10 -1.16329 0.00143 0.01686 0.01203 0.02889 -1.13441 D11 0.95374 0.00021 0.00769 0.01447 0.02219 0.97592 D12 3.07007 0.00167 0.02022 0.01176 0.03200 3.10207 D13 2.99698 0.00092 0.01423 0.00874 0.02297 3.01994 D14 -1.16918 -0.00030 0.00505 0.01118 0.01627 -1.15291 D15 0.94715 0.00116 0.01759 0.00848 0.02608 0.97323 D16 0.98306 0.00007 0.00643 0.00147 0.00793 0.99099 D17 3.13252 0.00049 0.01478 0.00244 0.01723 -3.13344 D18 -1.10546 0.00061 0.01114 0.00419 0.01535 -1.09011 D19 -2.82273 0.00040 -0.10075 -0.00942 -0.11017 -2.93290 D20 1.41068 -0.00107 -0.11367 -0.01104 -0.12471 1.28597 D21 -0.71105 -0.00012 -0.10716 -0.00808 -0.11525 -0.82630 D22 -0.99037 0.00103 0.00193 -0.00346 -0.00151 -0.99188 D23 -3.06479 0.00157 0.00582 -0.00548 0.00037 -3.06442 D24 1.12406 0.00008 -0.00417 -0.00310 -0.00726 1.11680 D25 3.10557 0.00055 0.00646 -0.00146 0.00502 3.11060 D26 1.03116 0.00109 0.01035 -0.00348 0.00690 1.03805 D27 -1.06318 -0.00039 0.00036 -0.00110 -0.00073 -1.06391 D28 1.04128 0.00008 -0.00054 -0.00364 -0.00415 1.03713 D29 -1.03314 0.00062 0.00335 -0.00566 -0.00227 -1.03541 D30 -3.12748 -0.00087 -0.00664 -0.00328 -0.00990 -3.13737 D31 1.56717 -0.00105 -0.11480 0.11421 -0.00067 1.56650 D32 -2.56854 -0.00100 -0.12447 0.11354 -0.01095 -2.57948 D33 -0.51961 -0.00129 -0.12359 0.11670 -0.00680 -0.52641 D34 -0.88998 0.00012 -0.00267 0.00090 -0.00176 -0.89174 D35 1.23813 0.00004 -0.00592 0.00067 -0.00523 1.23289 D36 -2.96698 0.00128 0.00270 -0.00090 0.00182 -2.96516 D37 -2.98044 -0.00047 -0.00783 0.00009 -0.00775 -2.98819 D38 -0.85234 -0.00056 -0.01108 -0.00013 -0.01122 -0.86356 D39 1.22574 0.00069 -0.00247 -0.00170 -0.00417 1.22157 D40 1.21335 -0.00030 -0.00931 0.00167 -0.00763 1.20573 D41 -2.94173 -0.00039 -0.01257 0.00144 -0.01110 -2.95283 D42 -0.86365 0.00086 -0.00395 -0.00013 -0.00404 -0.86770 D43 1.16197 0.00021 0.00887 0.03632 0.04515 1.20712 D44 -3.01719 0.00012 0.01081 0.03309 0.04387 -2.97332 D45 -0.96602 -0.00027 0.00904 0.03275 0.04178 -0.92424 D46 -2.96806 0.00084 0.01159 0.03795 0.04954 -2.91851 D47 -0.86403 0.00075 0.01353 0.03472 0.04826 -0.81577 D48 1.18714 0.00036 0.01176 0.03438 0.04617 1.23331 D49 -0.88879 0.00033 0.01391 0.03364 0.04755 -0.84124 D50 1.21523 0.00024 0.01586 0.03041 0.04627 1.26150 D51 -3.01678 -0.00015 0.01409 0.03006 0.04418 -2.97260 D52 -3.05193 -0.00013 0.02403 0.00126 0.02527 -3.02665 D53 1.11999 0.00014 0.03355 -0.00094 0.03264 1.15262 D54 -0.95060 -0.00003 0.03128 0.00247 0.03374 -0.91686 D55 -0.97526 0.00039 0.03068 0.00277 0.03342 -0.94185 D56 -3.08654 0.00065 0.04020 0.00058 0.04078 -3.04576 D57 1.12606 0.00049 0.03794 0.00398 0.04188 1.16795 D58 1.11983 0.00005 0.02832 0.00262 0.03096 1.15079 D59 -0.99144 0.00031 0.03784 0.00042 0.03832 -0.95312 D60 -3.06203 0.00015 0.03558 0.00383 0.03942 -3.02260 D61 0.91102 -0.00085 0.00006 -0.00097 -0.00086 0.91016 D62 -1.23230 0.00102 0.01025 -0.00219 0.00808 -1.22421 D63 2.96130 -0.00088 0.00093 -0.00098 -0.00002 2.96128 D64 2.99059 0.00078 0.00766 -0.00164 0.00606 2.99665 D65 0.84728 0.00266 0.01785 -0.00287 0.01500 0.86228 D66 -1.24231 0.00076 0.00853 -0.00165 0.00691 -1.23541 D67 -1.20395 0.00065 0.01071 -0.00128 0.00946 -1.19450 D68 2.93592 0.00253 0.02091 -0.00251 0.01840 2.95432 D69 0.84633 0.00062 0.01159 -0.00129 0.01030 0.85663 D70 -0.61487 -0.00188 -0.04686 0.00625 -0.04059 -0.65546 D71 -2.70831 -0.00120 -0.04772 0.00674 -0.04099 -2.74930 D72 1.48311 -0.00102 -0.04607 0.00511 -0.04098 1.44214 D73 -2.82960 0.00008 -0.00046 -0.00291 -0.00336 -2.83297 D74 -0.70655 0.00032 -0.00298 -0.00320 -0.00620 -0.71275 D75 1.39217 -0.00001 -0.00438 -0.00200 -0.00636 1.38581 D76 -2.62714 0.00015 -0.07759 0.14106 0.06348 -2.56367 D77 1.57288 0.00067 -0.07802 0.14070 0.06264 1.63551 D78 -0.52812 -0.00102 -0.08302 0.14455 0.06157 -0.46655 D79 -3.05004 0.00128 -0.01180 0.00208 -0.00971 -3.05976 D80 1.11469 0.00081 -0.00779 0.00344 -0.00436 1.11033 D81 -0.99174 0.00150 -0.00598 0.00140 -0.00455 -0.99629 D82 -0.93895 -0.00064 -0.02414 0.00484 -0.01927 -0.95822 D83 -3.05740 -0.00111 -0.02014 0.00621 -0.01392 -3.07132 D84 1.11936 -0.00043 -0.01832 0.00416 -0.01411 1.10524 D85 1.14614 0.00003 -0.02057 0.00246 -0.01812 1.12801 D86 -0.97232 -0.00044 -0.01657 0.00382 -0.01277 -0.98509 D87 -3.07875 0.00024 -0.01475 0.00178 -0.01296 -3.09171 D88 -3.05773 0.00051 0.00889 0.00845 0.01731 -3.04042 D89 1.08481 0.00057 0.00978 0.00460 0.01438 1.09919 D90 -1.00138 0.00087 0.00932 0.00514 0.01446 -0.98692 D91 0.85664 -0.00026 0.02744 -0.01001 0.01735 0.87399 D92 2.98819 0.00018 0.02371 -0.00659 0.01710 3.00528 D93 -1.24298 0.00069 0.03998 -0.01183 0.02808 -1.21489 D94 2.97252 -0.00099 0.02078 -0.00623 0.01453 2.98705 D95 -1.17912 -0.00056 0.01705 -0.00282 0.01427 -1.16485 D96 0.87290 -0.00005 0.03332 -0.00806 0.02526 0.89816 D97 -1.23649 0.00093 0.03645 -0.01064 0.02580 -1.21069 D98 0.89505 0.00136 0.03272 -0.00722 0.02554 0.92060 D99 2.94708 0.00187 0.04899 -0.01247 0.03653 2.98361 D100 -3.05853 -0.00094 0.11264 -0.04674 0.06584 -2.99268 D101 1.08209 0.00017 0.12324 -0.04861 0.07465 1.15674 D102 -0.95369 -0.00250 0.10102 -0.04361 0.05744 -0.89625 D103 -1.11771 -0.00029 0.00120 -0.00905 -0.00782 -1.12553 D104 3.09702 0.00121 0.00723 -0.00716 0.00008 3.09710 D105 0.99698 -0.00072 -0.00391 -0.00684 -0.01074 0.98623 D106 -0.84429 -0.00078 -0.01627 0.00499 -0.01129 -0.85558 D107 -2.97072 0.00021 -0.00817 0.00195 -0.00622 -2.97694 D108 1.20791 -0.00066 -0.01978 0.00425 -0.01554 1.19236 D109 -2.92574 -0.00008 -0.03228 0.00861 -0.02368 -2.94941 D110 1.23102 0.00092 -0.02417 0.00558 -0.01861 1.21241 D111 -0.87354 0.00004 -0.03579 0.00787 -0.02793 -0.90147 D112 1.24937 -0.00082 -0.02605 0.00485 -0.02119 1.22817 D113 -0.87706 0.00018 -0.01795 0.00181 -0.01613 -0.89319 D114 -2.98162 -0.00070 -0.02956 0.00411 -0.02545 -3.00707 D115 2.51121 0.00277 -0.31171 0.16225 -0.14959 2.36162 D116 -1.62965 0.00138 -0.31371 0.16383 -0.14988 -1.77953 D117 0.47262 0.00169 -0.32576 0.16871 -0.15692 0.31570 D118 0.96375 0.00082 0.00263 0.00402 0.00664 0.97039 D119 3.06122 -0.00024 0.00024 0.00422 0.00444 3.06566 D120 -1.10673 0.00083 0.00543 0.00373 0.00914 -1.09759 D121 3.04681 0.00001 -0.00014 0.00253 0.00240 3.04921 D122 -1.13891 -0.00105 -0.00254 0.00273 0.00019 -1.13871 D123 0.97633 0.00002 0.00265 0.00225 0.00490 0.98123 D124 -1.14099 0.00073 0.00414 0.00298 0.00712 -1.13387 D125 0.95648 -0.00033 0.00175 0.00318 0.00491 0.96140 D126 3.07172 0.00074 0.00694 0.00269 0.00962 3.08134 D127 -1.06814 -0.00073 -0.00621 0.00897 0.00276 -1.06538 D128 3.10660 -0.00015 -0.00412 0.01211 0.00799 3.11459 D129 1.01637 0.00046 0.00037 0.00952 0.00989 1.02627 D130 3.06020 0.00037 0.00189 0.00072 0.00263 3.06282 D131 0.95599 0.00028 0.00745 -0.00090 0.00656 0.96256 D132 -1.13054 0.00015 0.00825 -0.00054 0.00767 -1.12286 Item Value Threshold Converged? Maximum Force 0.004672 0.002500 NO RMS Force 0.001179 0.001667 YES Maximum Displacement 0.470180 0.010000 NO RMS Displacement 0.077126 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413492 0.000000 3 O 1.401433 2.353250 0.000000 4 C 1.534012 2.398874 2.380715 0.000000 5 C 2.406517 1.439620 2.897998 2.867622 0.000000 6 C 2.377044 2.826928 1.428904 3.702583 3.428314 7 C 2.512340 2.864293 2.911215 1.530058 2.506330 8 O 2.489129 3.690544 2.843096 1.429294 4.198629 9 C 2.925095 2.475398 3.502787 2.508593 1.536946 10 C 3.685493 2.369573 4.257075 4.228100 1.520597 11 C 3.662158 4.123169 2.379421 4.731661 4.340401 12 O 3.766301 4.143239 4.227567 2.416753 3.746716 13 O 3.613377 3.015835 4.552334 3.001189 2.437087 14 O 4.138920 2.845989 4.461883 5.074191 2.396841 15 C 4.901246 5.181392 3.757200 6.131143 5.461126 16 O 4.020702 4.212542 2.829804 4.863216 3.935046 17 C 6.172963 6.474227 4.908611 7.248573 6.531213 18 O 5.227347 5.686644 4.193229 6.508150 6.272482 19 C 5.347616 5.607900 4.080611 6.037852 5.210780 20 C 6.356265 6.514429 5.100807 7.264653 6.234062 21 O 7.270666 7.442447 6.099832 8.465125 7.548482 22 O 5.984716 6.058675 4.869771 6.481170 5.334894 23 O 7.628440 7.857954 6.322980 8.422238 7.508275 24 H 1.099892 1.995748 2.069271 2.180446 3.299555 25 H 2.126427 2.596253 3.302850 1.097451 3.175078 26 H 2.690691 2.078772 2.607247 3.302933 1.100246 27 H 2.765461 3.363867 2.083281 4.136996 4.266496 28 H 2.568967 2.421213 2.080775 3.990268 2.931240 29 H 2.777238 3.281148 2.609131 2.159464 2.812545 30 H 2.892907 4.081471 3.460982 1.961235 4.803490 31 H 3.864861 3.388197 4.169708 3.458710 2.143225 32 H 4.519608 3.320843 4.973497 4.833820 2.144585 33 H 3.890376 2.537233 4.759924 4.315272 2.140312 34 H 3.921408 4.692634 2.543509 4.766161 4.970228 35 H 3.836931 4.499516 4.267499 2.356196 4.369217 36 H 4.046022 3.738878 4.947507 3.072002 3.230686 37 H 4.781024 3.423661 5.248021 5.721080 3.166175 38 H 5.035460 5.015126 4.087082 6.369403 5.236125 39 H 6.428913 6.944736 5.089861 7.387151 7.070996 40 H 6.051685 6.383522 5.081041 7.390321 6.954820 41 H 5.501860 6.016123 4.151981 6.041091 5.730483 42 H 6.513471 6.432123 5.394574 7.501404 6.054977 43 H 7.978059 8.256881 6.750990 9.118857 8.382379 44 H 5.637002 5.764810 4.599966 5.923213 4.950596 45 H 7.865894 8.023669 6.601554 8.548211 7.503718 6 7 8 9 10 6 C 0.000000 7 C 4.201450 0.000000 8 O 4.209891 2.385147 0.000000 9 C 4.463946 1.530162 3.742731 0.000000 10 C 4.459256 3.871693 5.621084 2.543795 0.000000 11 C 1.515677 4.911468 5.025099 5.253656 5.357713 12 O 5.578734 1.429403 2.779696 2.397171 4.922239 13 O 5.514413 2.417726 4.250451 1.419695 2.867684 14 O 4.196234 4.902213 6.395107 3.764827 1.422853 15 C 2.533485 6.378079 6.451141 6.566778 6.211687 16 O 2.397571 4.590001 5.321791 4.734076 4.877180 17 C 3.886722 7.287166 7.461050 7.514536 7.273837 18 O 2.963390 7.047565 6.663107 7.377871 7.062829 19 C 3.686944 5.615523 6.316838 5.842505 6.102509 20 C 4.318429 6.982622 7.577998 7.089514 6.918144 21 O 4.912203 8.561649 8.742515 8.665639 8.098829 22 O 4.685640 5.738012 6.870030 5.784124 6.084186 23 O 5.641518 8.050677 8.609349 8.236539 8.209547 24 H 2.673729 3.472293 2.822032 3.889888 4.360597 25 H 4.489967 2.144301 2.079368 2.718206 4.272519 26 H 2.947208 2.787519 4.431178 2.142587 2.143709 27 H 1.098962 4.936590 4.469427 5.295382 5.224099 28 H 1.094799 4.361857 4.801427 4.238996 3.660362 29 H 3.848549 1.097459 2.636656 2.164457 4.252635 30 H 4.716381 3.169275 0.969232 4.399826 6.133089 31 H 5.040771 2.164019 4.538857 1.103476 2.841805 32 H 5.248453 4.144416 6.192356 2.673598 1.100846 33 H 5.050585 4.168434 5.743878 2.859632 1.096585 34 H 2.131444 5.008271 4.738263 5.646549 6.156536 35 H 5.683815 1.917196 2.211265 3.185601 5.642101 36 H 6.067862 2.384497 4.086757 1.912893 3.820322 37 H 4.929837 5.651237 7.075053 4.451390 1.947551 38 H 2.752881 6.570246 6.906549 6.505248 5.731527 39 H 4.235588 7.481073 7.387448 7.916413 7.974179 40 H 3.773883 7.918773 7.602116 8.147871 7.600738 41 H 3.953141 5.684245 6.066076 6.185022 6.801745 42 H 4.518934 7.162621 8.004206 7.032093 6.506796 43 H 5.626359 9.228650 9.275625 9.435570 9.002783 44 H 4.705699 5.040239 6.281951 5.165529 5.815147 45 H 6.056641 8.004878 8.782332 8.125337 8.161915 11 12 13 14 15 11 C 0.000000 12 O 6.222835 0.000000 13 O 6.493333 2.706556 0.000000 14 O 4.999659 6.109427 4.250939 0.000000 15 C 1.530585 7.721079 7.762106 5.526248 0.000000 16 O 1.436330 5.853998 6.087103 4.609608 2.413420 17 C 2.529835 8.550628 8.810294 6.593475 1.532328 18 O 2.414412 8.366314 8.468668 6.376440 1.426804 19 C 2.372568 6.733835 7.242682 5.813680 2.862107 20 C 2.919507 8.175974 8.449893 6.332557 2.533235 21 O 3.753628 9.868532 9.913165 7.217267 2.388068 22 O 3.589673 6.719959 7.183316 5.911108 4.133039 23 O 4.175321 9.138696 9.628757 7.664122 3.756519 24 H 4.095377 4.580166 4.334272 4.661902 5.143637 25 H 5.666892 2.644203 2.650393 5.236874 6.993813 26 H 3.534396 4.107594 3.352135 2.546683 4.652960 27 H 2.135657 6.257094 6.204459 4.886898 2.712465 28 H 2.157665 5.787507 5.213094 3.188274 2.836032 29 H 4.242155 2.076781 3.355118 5.085665 5.744386 30 H 5.661051 3.414587 4.669164 6.894710 7.004636 31 H 5.574609 2.735766 2.066817 4.020120 6.859873 32 H 5.948322 5.014507 2.977186 2.081310 6.823332 33 H 6.135656 5.066551 2.642546 2.094946 6.995278 34 H 1.101900 6.191005 6.892183 5.958457 2.162970 35 H 6.334662 0.975549 3.457497 6.758623 7.849149 36 H 6.988639 2.128012 0.976719 5.200620 8.344005 37 H 5.814390 6.797984 4.685998 0.967744 6.219886 38 H 2.158961 7.966137 7.635573 4.848370 1.099661 39 H 2.828401 8.662773 9.229108 7.418890 2.145571 40 H 3.232002 9.262859 9.219454 6.766858 1.928117 41 H 2.593556 6.690694 7.587215 6.643755 3.228138 42 H 3.340139 8.402430 8.342836 5.778972 2.839887 43 H 4.393720 10.493146 10.709150 8.160681 3.106232 44 H 3.791890 5.908685 6.564819 5.872337 4.640736 45 H 4.642218 9.018895 9.524263 7.697423 4.439343 16 17 18 19 20 16 O 0.000000 17 C 2.858106 0.000000 18 O 3.660707 2.415929 0.000000 19 C 1.420943 2.492079 4.130530 0.000000 20 C 2.438632 1.522893 3.768539 1.533605 0.000000 21 O 4.112060 1.431452 2.853615 3.760495 2.435749 22 O 2.295394 3.698535 5.471196 1.398321 2.362320 23 O 3.682157 2.392267 4.789084 2.437300 1.419118 24 H 4.747840 6.528034 5.180186 6.075687 6.937531 25 H 5.817234 8.192765 7.308021 7.046478 8.234296 26 H 2.914744 5.585379 5.624122 4.144067 5.178144 27 H 3.340063 4.164445 2.571403 4.494997 4.922484 28 H 2.615225 4.207855 3.438465 3.984452 4.493466 29 H 3.796647 6.492123 6.505366 4.675071 6.106124 30 H 6.110840 8.096560 7.050839 7.147299 8.340039 31 H 4.783013 7.627314 7.828882 5.706995 6.986721 32 H 5.225815 7.723491 7.809163 6.295415 7.159360 33 H 5.813101 8.161557 7.704136 7.093879 7.913928 34 H 2.080950 2.806114 2.639367 2.604751 3.285977 35 H 6.142961 8.691515 8.358668 6.998843 8.439654 36 H 6.580911 9.342653 9.025564 7.659829 8.959909 37 H 5.517548 7.327147 6.971212 6.717364 7.136658 38 H 2.685447 2.134036 2.080452 3.288400 2.819523 39 H 3.322970 1.098774 2.581747 2.798072 2.143823 40 H 4.331511 2.587405 0.970680 4.683145 4.019445 41 H 2.063710 2.771180 4.243465 1.104753 2.171033 42 H 2.691513 2.153882 4.161895 2.139507 1.100773 43 H 4.793176 1.951715 3.327678 4.255850 2.924344 44 H 2.468656 4.405794 5.923134 1.927646 3.212462 45 H 3.864869 3.220747 5.589512 2.531902 1.927569 21 22 23 24 25 21 O 0.000000 22 O 4.780817 0.000000 23 O 2.923341 2.848808 0.000000 24 H 7.522519 6.857600 8.228461 0.000000 25 H 9.351393 7.447679 9.433731 2.439119 0.000000 26 H 6.636768 4.249091 6.429013 3.659177 3.893679 27 H 5.031360 5.624050 6.199355 2.611557 4.818420 28 H 5.060035 4.795631 5.893986 2.907959 4.621014 29 H 7.821241 4.787460 7.091925 3.804888 3.054263 30 H 9.326076 7.773385 9.395910 2.875202 2.171065 31 H 8.782283 5.387780 8.032916 4.890005 3.761514 32 H 8.564031 6.027715 8.357453 5.307406 4.902740 33 H 8.966189 7.138100 9.231775 4.381771 4.079300 34 H 4.127510 3.879779 4.292551 4.303452 5.773194 35 H 10.035036 7.124827 9.374437 4.504457 2.607723 36 H 10.516811 7.568752 10.074760 4.754005 2.674186 37 H 7.832762 6.825590 8.471690 5.155560 5.735263 38 H 2.539323 4.336530 4.128249 5.282359 7.136142 39 H 2.076923 4.068103 2.562411 6.744589 8.380112 40 H 2.494546 5.973153 4.940723 5.963669 8.151578 41 H 4.134250 2.066318 2.666147 6.187972 7.107810 42 H 2.627596 2.553727 2.082392 7.113547 8.396336 43 H 0.968408 5.271388 2.992859 8.206084 10.040030 44 H 5.597786 0.971519 3.713195 6.586708 6.887172 45 H 3.797248 2.428585 0.972040 8.567519 9.554896 26 27 28 29 30 26 H 0.000000 27 H 3.948791 0.000000 28 H 2.499786 1.790435 0.000000 29 H 2.646664 4.682554 4.146289 0.000000 30 H 5.160689 4.780146 5.298298 3.570481 0.000000 31 H 2.368848 5.984471 4.784144 2.427456 5.286645 32 H 2.543716 6.113136 4.491783 4.464155 6.782568 33 H 3.040787 5.667256 4.279997 4.778875 6.108305 34 H 4.215801 2.487453 3.049030 4.251507 5.361995 35 H 4.700006 6.236236 6.046790 2.423295 2.752987 36 H 4.033058 6.739275 5.907355 3.373602 4.478326 37 H 3.477980 5.491102 3.886457 5.940817 7.488125 38 H 4.462054 3.007413 2.610915 6.037175 7.452869 39 H 6.144486 4.401040 4.790054 6.629290 7.999731 40 H 6.300627 3.366648 4.062512 7.389385 7.970043 41 H 4.726459 4.642395 4.506754 4.670397 6.885451 42 H 5.010549 5.181122 4.423265 6.373366 8.766871 43 H 7.455966 5.676972 5.890101 8.437783 9.848661 44 H 3.920673 5.699360 4.867953 4.060682 7.218916 45 H 6.405315 6.738723 6.243859 7.025159 9.623649 31 32 33 34 35 31 H 0.000000 32 H 2.544037 0.000000 33 H 3.357613 1.778648 0.000000 34 H 5.984707 6.729395 6.888280 0.000000 35 H 3.645936 5.852170 5.744579 6.153872 0.000000 36 H 2.393892 3.843517 3.612089 7.257212 2.862419 37 H 4.748079 2.539378 2.172284 6.790035 7.446561 38 H 6.775344 6.341127 6.519318 3.068811 8.201299 39 H 8.057716 8.439362 8.834479 2.660330 8.694475 40 H 8.573428 8.341380 8.242793 3.549329 9.288053 41 H 6.101488 7.030395 7.738245 2.334311 6.819246 42 H 6.879105 6.694067 7.525052 3.980588 8.771266 43 H 9.542759 9.459162 9.872760 4.563732 10.604944 44 H 4.707075 5.699607 6.835726 3.974298 6.326931 45 H 7.794846 8.182008 9.219465 4.792826 9.320071 36 37 38 39 40 36 H 0.000000 37 H 5.660809 0.000000 38 H 8.317759 5.460276 0.000000 39 H 9.672904 8.186944 3.032899 0.000000 40 H 9.826362 7.283700 2.236300 2.873599 0.000000 41 H 7.891018 7.564228 3.932472 2.626156 4.888502 42 H 8.939269 6.522478 2.683338 3.052093 4.283427 43 H 11.270130 8.790447 3.441758 2.113377 2.936231 44 H 6.861125 6.818541 4.898308 4.671398 6.533369 45 H 9.942697 8.525712 4.720846 3.440687 5.793809 41 42 43 44 45 41 H 0.000000 42 H 3.060283 0.000000 43 H 4.434085 3.308425 0.000000 44 H 2.294947 3.455730 6.089562 0.000000 45 H 2.839420 2.326719 3.929834 3.283205 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985589 -1.054952 -1.055790 2 8 0 2.239994 0.281439 -1.439581 3 8 0 0.730608 -1.234039 -0.458324 4 6 0 3.062362 -1.498232 -0.057165 5 6 0 2.246281 1.234059 -0.360237 6 6 0 -0.368329 -0.793414 -1.258294 7 6 0 3.055657 -0.580711 1.167249 8 8 0 2.909302 -2.838992 0.413807 9 6 0 3.260687 0.873203 0.736561 10 6 0 2.523336 2.590490 -0.989165 11 6 0 -1.602298 -0.772727 -0.378425 12 8 0 4.129358 -0.942279 2.038816 13 8 0 4.591541 1.062089 0.279742 14 8 0 1.396205 2.979873 -1.765352 15 6 0 -2.879347 -0.469714 -1.165837 16 8 0 -1.429046 0.235682 0.629612 17 6 0 -4.090977 -0.340940 -0.236644 18 8 0 -3.113941 -1.514529 -2.108757 19 6 0 -2.485106 0.233805 1.580304 20 6 0 -3.821244 0.605400 0.925632 21 8 0 -5.189438 0.120174 -1.030250 22 8 0 -2.219582 1.197652 2.557954 23 8 0 -4.891747 0.507048 1.852046 24 1 0 2.063654 -1.628478 -1.991063 25 1 0 4.028215 -1.385771 -0.565967 26 1 0 1.249687 1.258063 0.105343 27 1 0 -0.542713 -1.494414 -2.086488 28 1 0 -0.169734 0.204572 -1.662235 29 1 0 2.098103 -0.681390 1.693908 30 1 0 3.394216 -3.426956 -0.184999 31 1 0 3.070221 1.540686 1.594376 32 1 0 2.709069 3.320917 -0.186767 33 1 0 3.432185 2.515513 -1.598155 34 1 0 -1.693932 -1.759897 0.102493 35 1 0 4.163256 -1.915684 1.983773 36 1 0 5.138478 0.550595 0.906809 37 1 0 1.723201 3.488464 -2.520955 38 1 0 -2.764634 0.492340 -1.685977 39 1 0 -4.319616 -1.336882 0.167250 40 1 0 -3.846625 -1.202898 -2.663986 41 1 0 -2.559155 -0.771589 2.032167 42 1 0 -3.727522 1.633484 0.543583 43 1 0 -5.961934 -0.411134 -0.787812 44 1 0 -1.385868 0.951576 2.991792 45 1 0 -4.644245 1.068341 2.606071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4078975 0.1294896 0.1282164 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2281.4781353309 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87344838 A.U. after 12 cycles Convg = 0.5339D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003367329 RMS 0.000841429 Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.55D-01 RLast= 4.48D-01 DXMaxT set to 7.96D-01 Eigenvalues --- 0.00027 0.00225 0.00273 0.00422 0.00474 Eigenvalues --- 0.00505 0.00540 0.00730 0.00852 0.01215 Eigenvalues --- 0.01260 0.01307 0.01324 0.01341 0.01362 Eigenvalues --- 0.01374 0.01393 0.02196 0.02800 0.02996 Eigenvalues --- 0.03241 0.03417 0.04315 0.04443 0.04550 Eigenvalues --- 0.04676 0.04746 0.04845 0.04866 0.04940 Eigenvalues --- 0.05161 0.05233 0.05332 0.05493 0.05533 Eigenvalues --- 0.05693 0.05747 0.05901 0.05985 0.06178 Eigenvalues --- 0.06337 0.06517 0.06696 0.06833 0.06966 Eigenvalues --- 0.07111 0.07473 0.07673 0.07982 0.08276 Eigenvalues --- 0.09030 0.09421 0.10414 0.11082 0.11219 Eigenvalues --- 0.11292 0.11701 0.12922 0.13627 0.13784 Eigenvalues --- 0.14258 0.14490 0.15929 0.15989 0.15999 Eigenvalues --- 0.16032 0.16118 0.16297 0.16435 0.16647 Eigenvalues --- 0.16969 0.17721 0.18385 0.18566 0.19094 Eigenvalues --- 0.19181 0.19794 0.19924 0.20216 0.21508 Eigenvalues --- 0.22676 0.24838 0.25816 0.26532 0.26822 Eigenvalues --- 0.26942 0.27094 0.27237 0.27778 0.28062 Eigenvalues --- 0.28573 0.30189 0.31646 0.34101 0.34189 Eigenvalues --- 0.34227 0.34273 0.34310 0.34330 0.34373 Eigenvalues --- 0.34384 0.34391 0.34437 0.34513 0.34555 Eigenvalues --- 0.34723 0.35549 0.37579 0.37893 0.38140 Eigenvalues --- 0.39104 0.40015 0.40616 0.41231 0.41400 Eigenvalues --- 0.41497 0.41638 0.41790 0.42295 0.43674 Eigenvalues --- 0.49312 0.51129 0.51264 0.51327 0.51374 Eigenvalues --- 0.51402 0.51482 0.53019 1.022131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.305 < 0.620 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.52446 1.57926 -0.18250 -0.10527 -0.81595 Cosine: 0.859 > 0.670 Length: 0.845 GDIIS step was calculated using 5 of the last 7 vectors. Maximum step size ( 0.796) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.06489160 RMS(Int)= 0.01483348 Iteration 2 RMS(Cart)= 0.01446692 RMS(Int)= 0.00088054 Iteration 3 RMS(Cart)= 0.00088038 RMS(Int)= 0.00004639 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00004637 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67111 -0.00040 0.00167 0.00094 0.00265 2.67376 R2 2.64832 0.00028 -0.00107 0.00066 -0.00041 2.64791 R3 2.89886 0.00066 0.00091 -0.00189 -0.00098 2.89789 R4 2.07849 0.00086 -0.00014 -0.00097 -0.00111 2.07738 R5 2.72049 -0.00028 0.00121 0.00016 0.00140 2.72189 R6 2.70024 -0.00040 0.00061 -0.00014 0.00047 2.70070 R7 2.89139 -0.00207 0.00122 0.00020 0.00139 2.89278 R8 2.70097 0.00023 0.00256 0.00224 0.00480 2.70577 R9 2.07388 -0.00019 -0.00085 -0.00083 -0.00168 2.07220 R10 2.90441 -0.00189 0.00230 -0.00024 0.00205 2.90646 R11 2.87351 -0.00075 0.00019 0.00067 0.00086 2.87437 R12 2.07916 -0.00085 0.00105 0.00017 0.00121 2.08038 R13 2.86421 0.00064 -0.00282 0.00173 -0.00109 2.86313 R14 2.07674 -0.00030 0.00076 -0.00029 0.00047 2.07721 R15 2.06887 0.00055 -0.00108 0.00039 -0.00068 2.06819 R16 2.89159 0.00047 -0.00540 0.00059 -0.00485 2.88674 R17 2.70118 -0.00003 0.00127 0.00026 0.00152 2.70270 R18 2.07390 0.00026 -0.00047 -0.00025 -0.00071 2.07318 R19 1.83158 -0.00080 -0.00044 -0.00096 -0.00140 1.83018 R20 2.68283 0.00067 -0.00028 0.00083 0.00055 2.68338 R21 2.08527 0.00000 0.00011 0.00009 0.00020 2.08547 R22 2.68880 0.00160 0.00039 0.00108 0.00146 2.69026 R23 2.08030 0.00041 -0.00047 -0.00073 -0.00121 2.07909 R24 2.07224 -0.00039 0.00001 -0.00108 -0.00107 2.07117 R25 2.89239 0.00065 -0.00478 0.00285 -0.00196 2.89042 R26 2.71427 -0.00337 0.00351 0.00033 0.00383 2.71810 R27 2.08229 0.00036 -0.00039 -0.00014 -0.00053 2.08176 R28 1.84352 -0.00163 0.00126 0.00003 0.00129 1.84481 R29 1.84573 -0.00207 0.00101 -0.00015 0.00086 1.84659 R30 1.82877 -0.00074 -0.00038 -0.00144 -0.00181 1.82696 R31 2.89568 0.00000 -0.00270 0.00049 -0.00226 2.89342 R32 2.69627 -0.00258 -0.00002 -0.00002 -0.00003 2.69623 R33 2.07806 0.00104 -0.00012 0.00027 0.00015 2.07821 R34 2.68519 -0.00202 0.00147 -0.00089 0.00063 2.68582 R35 2.87785 0.00041 -0.00286 0.00183 -0.00101 2.87684 R36 2.70505 0.00099 -0.00285 -0.00041 -0.00327 2.70178 R37 2.07638 0.00029 0.00179 0.00064 0.00243 2.07882 R38 1.83432 0.00010 0.00045 0.00081 0.00126 1.83558 R39 2.89809 -0.00188 0.00176 -0.00321 -0.00141 2.89668 R40 2.64244 -0.00051 0.00064 -0.00057 0.00008 2.64252 R41 2.08768 0.00093 -0.00031 -0.00034 -0.00066 2.08702 R42 2.68174 0.00035 0.00076 0.00146 0.00222 2.68397 R43 2.08016 -0.00016 0.00004 -0.00044 -0.00040 2.07976 R44 1.83003 -0.00119 0.00290 0.00068 0.00358 1.83361 R45 1.83590 -0.00063 0.00014 0.00016 0.00029 1.83620 R46 1.83689 -0.00057 0.00005 -0.00010 -0.00005 1.83684 A1 1.97986 0.00052 0.00159 0.00170 0.00323 1.98309 A2 1.90036 -0.00047 0.00120 -0.00187 -0.00077 1.89959 A3 1.82279 -0.00021 -0.00234 0.00213 -0.00019 1.82261 A4 1.89033 -0.00003 -0.00636 0.00180 -0.00463 1.88569 A5 1.93847 -0.00047 0.00427 -0.00223 0.00205 1.94051 A6 1.93163 0.00068 0.00217 -0.00168 0.00049 1.93213 A7 2.00737 -0.00048 0.00757 -0.00146 0.00600 2.01337 A8 1.99393 0.00088 0.00850 -0.00089 0.00761 2.00154 A9 1.92260 0.00069 0.00045 -0.00384 -0.00348 1.91911 A10 1.99370 0.00076 -0.00251 -0.00397 -0.00641 1.98729 A11 1.86120 -0.00070 0.00077 -0.00013 0.00067 1.86187 A12 1.87377 -0.00150 0.00459 0.00621 0.01083 1.88460 A13 1.88958 -0.00011 0.00075 0.00004 0.00079 1.89037 A14 1.92106 0.00087 -0.00401 0.00173 -0.00234 1.91872 A15 1.96335 0.00002 0.00483 0.00043 0.00517 1.96852 A16 1.85561 0.00048 -0.00231 -0.00072 -0.00306 1.85254 A17 1.90471 -0.00021 -0.00397 0.00351 -0.00046 1.90425 A18 1.96529 -0.00030 0.00277 0.00039 0.00315 1.96845 A19 1.87652 0.00013 -0.00222 -0.00335 -0.00555 1.87097 A20 1.89715 -0.00013 0.00075 -0.00006 0.00069 1.89784 A21 1.88110 -0.00080 -0.00629 0.00105 -0.00525 1.87584 A22 1.92543 0.00009 0.00094 -0.00091 0.00008 1.92551 A23 1.92640 0.00062 0.00198 -0.00042 0.00150 1.92790 A24 1.89336 0.00102 -0.00211 0.00084 -0.00126 1.89211 A25 1.92776 -0.00036 0.00315 0.00235 0.00545 1.93320 A26 1.90943 -0.00057 0.00224 -0.00282 -0.00058 1.90884 A27 1.92192 -0.00086 -0.00171 -0.00307 -0.00496 1.91697 A28 1.91024 0.00156 -0.00383 0.00079 -0.00297 1.90727 A29 1.91011 -0.00042 0.00478 0.00004 0.00486 1.91497 A30 1.88738 -0.00077 0.00254 0.00127 0.00386 1.89124 A31 1.91681 0.00024 0.00014 0.00028 0.00048 1.91729 A32 1.91727 0.00026 -0.00199 0.00069 -0.00134 1.91593 A33 1.88799 0.00028 0.00222 -0.00328 -0.00106 1.88693 A34 1.91294 0.00102 -0.00220 -0.00036 -0.00267 1.91027 A35 1.93676 -0.00180 0.00499 0.00086 0.00587 1.94263 A36 1.87424 0.00025 -0.00613 0.00003 -0.00606 1.86818 A37 1.92047 0.00032 0.00075 -0.00126 -0.00049 1.91998 A38 1.91009 -0.00116 0.00402 0.00035 0.00440 1.91448 A39 1.90865 0.00136 -0.00150 0.00042 -0.00111 1.90754 A40 1.90225 -0.00210 0.00244 0.00504 0.00748 1.90972 A41 1.89774 0.00049 0.00117 0.00040 0.00159 1.89932 A42 1.89622 -0.00019 -0.00178 0.00051 -0.00128 1.89495 A43 1.92804 0.00084 -0.00131 -0.00582 -0.00713 1.92091 A44 1.95229 0.00126 -0.00034 0.00107 0.00071 1.95299 A45 1.88633 -0.00031 -0.00017 -0.00118 -0.00136 1.88497 A46 1.96420 0.00014 0.00178 0.00119 0.00303 1.96724 A47 1.89525 -0.00151 0.00209 -0.00157 0.00061 1.89586 A48 1.88477 0.00110 -0.00412 0.00072 -0.00349 1.88128 A49 1.89938 0.00060 0.00095 0.00181 0.00263 1.90200 A50 1.90975 -0.00072 0.00021 -0.00060 -0.00039 1.90937 A51 1.90996 0.00041 -0.00094 -0.00165 -0.00261 1.90735 A52 1.81738 0.00257 -0.00733 0.00011 -0.00723 1.81015 A53 1.82211 0.00064 -0.00286 0.00087 -0.00199 1.82011 A54 1.87768 0.00138 0.00226 0.00175 0.00401 1.88169 A55 1.94380 -0.00074 -0.00408 0.00209 -0.00223 1.94157 A56 1.90943 -0.00140 0.00227 -0.00210 0.00019 1.90961 A57 1.90657 -0.00036 0.00383 -0.00096 0.00293 1.90950 A58 1.90951 0.00190 -0.00400 0.00056 -0.00334 1.90617 A59 1.87108 0.00038 0.00053 0.00131 0.00188 1.87295 A60 1.92325 0.00027 0.00146 -0.00085 0.00060 1.92386 A61 1.95949 0.00072 -0.00174 -0.00180 -0.00372 1.95577 A62 1.95516 -0.00118 0.00442 0.00294 0.00721 1.96237 A63 1.87303 -0.00110 -0.00878 -0.00690 -0.01565 1.85739 A64 1.88732 0.00090 0.00126 -0.00429 -0.00299 1.88433 A65 1.93785 0.00175 0.00417 0.00655 0.01080 1.94865 A66 1.89607 -0.00072 0.00394 0.00015 0.00416 1.90022 A67 1.91356 0.00038 -0.00551 0.00125 -0.00437 1.90919 A68 1.84110 -0.00047 -0.00792 0.00299 -0.00493 1.83617 A69 1.94076 -0.00037 -0.00163 -0.00623 -0.00791 1.93285 A70 1.90259 -0.00003 0.00121 0.00073 0.00192 1.90451 A71 1.90146 0.00028 -0.00154 0.00143 -0.00012 1.90134 A72 1.87222 -0.00010 -0.00002 0.00063 0.00066 1.87288 A73 1.91422 -0.00039 0.00078 0.00272 0.00347 1.91769 A74 1.93270 0.00061 0.00130 0.00066 0.00194 1.93464 A75 1.90662 0.00075 0.00027 0.00081 0.00097 1.90759 A76 1.89816 -0.00069 -0.00036 -0.00334 -0.00367 1.89449 A77 1.90770 -0.00037 -0.00000 -0.00024 -0.00022 1.90748 A78 1.94094 -0.00058 0.00249 0.00316 0.00571 1.94665 A79 1.87579 -0.00003 -0.00062 -0.00079 -0.00140 1.87439 A80 1.93427 0.00094 -0.00178 0.00043 -0.00138 1.93290 A81 1.87193 0.00240 -0.01400 0.00149 -0.01251 1.85942 A82 1.87610 0.00104 0.00029 -0.00015 0.00014 1.87624 A83 1.84866 0.00088 0.00019 0.00102 0.00121 1.84987 D1 1.06979 -0.00028 0.01379 -0.00208 0.01173 1.08152 D2 -1.03633 -0.00025 0.02020 -0.00416 0.01605 -1.02027 D3 -3.10024 -0.00070 0.01837 -0.00245 0.01594 -3.08429 D4 0.97644 0.00110 -0.02586 0.01689 -0.00901 0.96743 D5 3.08821 0.00082 -0.02808 0.01689 -0.01117 3.07704 D6 -1.07033 0.00134 -0.02695 0.01460 -0.01232 -1.08266 D7 1.02589 0.00081 -0.00461 0.01090 0.00622 1.03211 D8 3.13622 -0.00009 -0.00010 0.01334 0.01322 -3.13374 D9 -1.02082 0.00098 -0.00618 0.01293 0.00673 -1.01409 D10 -1.13441 0.00049 -0.00315 0.00884 0.00565 -1.12876 D11 0.97592 -0.00042 0.00136 0.01129 0.01266 0.98858 D12 3.10207 0.00065 -0.00472 0.01088 0.00616 3.10823 D13 3.01994 0.00067 -0.00562 0.01148 0.00582 3.02577 D14 -1.15291 -0.00024 -0.00112 0.01392 0.01283 -1.14008 D15 0.97323 0.00083 -0.00720 0.01351 0.00633 0.97957 D16 0.99099 0.00025 -0.01932 -0.00258 -0.02189 0.96910 D17 -3.13344 0.00022 -0.01450 -0.00231 -0.01681 3.13294 D18 -1.09011 0.00022 -0.01693 -0.00099 -0.01788 -1.10799 D19 -2.93290 0.00055 0.01913 -0.01545 0.00366 -2.92924 D20 1.28597 -0.00026 0.02481 -0.01657 0.00823 1.29420 D21 -0.82630 -0.00001 0.02007 -0.01217 0.00792 -0.81837 D22 -0.99188 0.00053 -0.01239 -0.01034 -0.02272 -1.01460 D23 -3.06442 0.00104 -0.01214 -0.01053 -0.02266 -3.08709 D24 1.11680 0.00001 -0.01025 -0.01190 -0.02217 1.09462 D25 3.11060 0.00015 -0.01267 -0.00710 -0.01973 3.09086 D26 1.03805 0.00065 -0.01242 -0.00729 -0.01967 1.01838 D27 -1.06391 -0.00037 -0.01053 -0.00866 -0.01918 -1.08309 D28 1.03713 0.00000 -0.01078 -0.01258 -0.02338 1.01376 D29 -1.03541 0.00051 -0.01053 -0.01276 -0.02332 -1.05873 D30 -3.13737 -0.00051 -0.00864 -0.01413 -0.02283 3.12298 D31 1.56650 -0.00102 0.09548 0.09185 0.18741 1.75391 D32 -2.57948 -0.00074 0.09781 0.08889 0.18663 -2.39285 D33 -0.52641 -0.00126 0.09912 0.09346 0.19256 -0.33385 D34 -0.89174 0.00010 0.00457 0.00156 0.00620 -0.88554 D35 1.23289 0.00001 0.00730 0.00029 0.00763 1.24053 D36 -2.96516 0.00078 0.00453 0.00132 0.00590 -2.95926 D37 -2.98819 -0.00032 0.00226 0.00189 0.00415 -2.98404 D38 -0.86356 -0.00042 0.00499 0.00063 0.00558 -0.85798 D39 1.22157 0.00036 0.00222 0.00166 0.00385 1.22542 D40 1.20573 -0.00007 0.00110 0.00395 0.00507 1.21080 D41 -2.95283 -0.00016 0.00383 0.00268 0.00651 -2.94633 D42 -0.86770 0.00062 0.00106 0.00371 0.00477 -0.86292 D43 1.20712 0.00003 -0.04668 0.01476 -0.03189 1.17523 D44 -2.97332 0.00010 -0.04610 0.01094 -0.03513 -3.00845 D45 -0.92424 -0.00010 -0.04663 0.01004 -0.03658 -0.96082 D46 -2.91851 0.00020 -0.04059 0.01505 -0.02556 -2.94407 D47 -0.81577 0.00027 -0.04001 0.01124 -0.02880 -0.84457 D48 1.23331 0.00007 -0.04054 0.01033 -0.03024 1.20306 D49 -0.84124 0.00008 -0.04115 0.01107 -0.03007 -0.87131 D50 1.26150 0.00015 -0.04057 0.00725 -0.03331 1.22819 D51 -2.97260 -0.00005 -0.04110 0.00635 -0.03476 -3.00736 D52 -3.02665 0.00005 -0.01117 -0.01470 -0.02589 -3.05254 D53 1.15262 0.00024 -0.01501 -0.01665 -0.03155 1.12107 D54 -0.91686 -0.00003 -0.01263 -0.01422 -0.02684 -0.94370 D55 -0.94185 0.00027 -0.01465 -0.01472 -0.02944 -0.97129 D56 -3.04576 0.00047 -0.01849 -0.01667 -0.03511 -3.08086 D57 1.16795 0.00020 -0.01612 -0.01424 -0.03039 1.13755 D58 1.15079 -0.00001 -0.01137 -0.01623 -0.02767 1.12312 D59 -0.95312 0.00018 -0.01521 -0.01818 -0.03333 -0.98645 D60 -3.02260 -0.00008 -0.01283 -0.01575 -0.02862 -3.05122 D61 0.91016 -0.00065 0.00966 0.00435 0.01397 0.92412 D62 -1.22421 0.00072 0.00439 0.00434 0.00871 -1.21550 D63 2.96128 -0.00043 0.00328 0.00438 0.00763 2.96891 D64 2.99665 0.00028 0.00554 0.00429 0.00980 3.00645 D65 0.86228 0.00164 0.00027 0.00428 0.00455 0.86683 D66 -1.23541 0.00049 -0.00085 0.00432 0.00346 -1.23194 D67 -1.19450 0.00027 0.00473 0.00607 0.01079 -1.18370 D68 2.95432 0.00164 -0.00053 0.00605 0.00554 2.95986 D69 0.85663 0.00049 -0.00165 0.00610 0.00445 0.86109 D70 -0.65546 -0.00136 0.03254 -0.01337 0.01911 -0.63634 D71 -2.74930 -0.00077 0.03534 -0.01087 0.02454 -2.72476 D72 1.44214 -0.00075 0.03481 -0.01239 0.02241 1.46454 D73 -2.83297 -0.00008 0.00200 0.00385 0.00591 -2.82705 D74 -0.71275 0.00023 0.00306 0.00311 0.00611 -0.70664 D75 1.38581 -0.00015 0.00749 0.00303 0.01052 1.39633 D76 -2.56367 0.00015 0.07704 0.15646 0.23348 -2.33018 D77 1.63551 0.00034 0.07486 0.15635 0.23123 1.86675 D78 -0.46655 -0.00069 0.07622 0.16112 0.23733 -0.22922 D79 -3.05976 0.00132 -0.00917 0.01360 0.00446 -3.05530 D80 1.11033 0.00036 -0.00302 0.01294 0.00995 1.12027 D81 -0.99629 0.00111 -0.00859 0.01587 0.00728 -0.98901 D82 -0.95822 -0.00009 -0.00470 0.01361 0.00899 -0.94923 D83 -3.07132 -0.00105 0.00145 0.01295 0.01447 -3.05685 D84 1.10524 -0.00030 -0.00413 0.01588 0.01180 1.11705 D85 1.12801 0.00034 -0.00516 0.01233 0.00716 1.13518 D86 -0.98509 -0.00063 0.00100 0.01167 0.01265 -0.97244 D87 -3.09171 0.00013 -0.00458 0.01460 0.00998 -3.08173 D88 -3.04042 -0.00016 0.01003 0.00489 0.01493 -3.02549 D89 1.09919 0.00025 0.00594 0.00329 0.00919 1.10837 D90 -0.98692 0.00053 0.00569 0.00392 0.00963 -0.97729 D91 0.87399 -0.00034 0.00210 -0.01698 -0.01499 0.85900 D92 3.00528 0.00036 0.00407 -0.01164 -0.00767 2.99762 D93 -1.21489 0.00068 -0.00639 -0.01616 -0.02258 -1.23748 D94 2.98705 -0.00130 -0.00052 -0.01788 -0.01841 2.96864 D95 -1.16485 -0.00060 0.00146 -0.01254 -0.01108 -1.17593 D96 0.89816 -0.00028 -0.00901 -0.01706 -0.02600 0.87216 D97 -1.21069 0.00029 -0.00062 -0.01783 -0.01845 -1.22915 D98 0.92060 0.00099 0.00136 -0.01249 -0.01113 0.90947 D99 2.98361 0.00132 -0.00911 -0.01701 -0.02605 2.95756 D100 -2.99268 -0.00112 -0.03842 -0.02022 -0.05874 -3.05142 D101 1.15674 -0.00053 -0.03223 -0.02183 -0.05398 1.10276 D102 -0.89625 -0.00228 -0.03139 -0.02326 -0.05462 -0.95087 D103 -1.12553 0.00005 0.00149 -0.01411 -0.01254 -1.13807 D104 3.09710 0.00041 0.00174 -0.01162 -0.00982 3.08728 D105 0.98623 -0.00049 0.00040 -0.01373 -0.01329 0.97295 D106 -0.85558 -0.00069 0.00109 0.00341 0.00455 -0.85103 D107 -2.97694 -0.00001 -0.00190 0.00111 -0.00076 -2.97770 D108 1.19236 -0.00050 0.00050 0.00278 0.00330 1.19567 D109 -2.94941 0.00031 0.00641 0.00570 0.01213 -2.93728 D110 1.21241 0.00099 0.00341 0.00340 0.00682 1.21923 D111 -0.90147 0.00050 0.00581 0.00507 0.01088 -0.89059 D112 1.22817 -0.00077 0.00807 -0.00001 0.00805 1.23623 D113 -0.89319 -0.00009 0.00508 -0.00231 0.00275 -0.89044 D114 -3.00707 -0.00059 0.00748 -0.00064 0.00680 -3.00026 D115 2.36162 0.00255 0.16301 0.15576 0.31885 2.68046 D116 -1.77953 0.00144 0.16523 0.15890 0.32404 -1.45548 D117 0.31570 0.00190 0.16919 0.16406 0.33325 0.64896 D118 0.97039 0.00033 -0.00445 0.01005 0.00557 0.97596 D119 3.06566 -0.00041 -0.00315 0.00841 0.00523 3.07089 D120 -1.09759 0.00038 -0.00424 0.01035 0.00609 -1.09149 D121 3.04921 0.00002 -0.00398 0.00777 0.00380 3.05300 D122 -1.13871 -0.00072 -0.00267 0.00613 0.00346 -1.13525 D123 0.98123 0.00007 -0.00376 0.00806 0.00432 0.98555 D124 -1.13387 0.00048 -0.00197 0.01048 0.00852 -1.12534 D125 0.96140 -0.00026 -0.00066 0.00884 0.00819 0.96958 D126 3.08134 0.00053 -0.00175 0.01077 0.00905 3.09039 D127 -1.06538 -0.00055 0.00577 0.00502 0.01075 -1.05463 D128 3.11459 -0.00003 0.00706 0.01171 0.01877 3.13336 D129 1.02627 0.00015 0.00534 0.00765 0.01303 1.03929 D130 3.06282 0.00034 -0.00465 0.00225 -0.00245 3.06038 D131 0.96256 0.00022 -0.00630 0.00145 -0.00480 0.95775 D132 -1.12286 0.00001 -0.00598 0.00009 -0.00589 -1.12875 Item Value Threshold Converged? Maximum Force 0.003367 0.002500 NO RMS Force 0.000841 0.001667 YES Maximum Displacement 0.488661 0.010000 NO RMS Displacement 0.072378 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414893 0.000000 3 O 1.401215 2.356736 0.000000 4 C 1.533495 2.398904 2.376136 0.000000 5 C 2.412913 1.440361 2.914871 2.865207 0.000000 6 C 2.382897 2.834651 1.429150 3.702261 3.444776 7 C 2.509461 2.863743 2.899165 1.530793 2.502762 8 O 2.485623 3.690198 2.838466 1.431833 4.205221 9 C 2.928019 2.481184 3.507773 2.502745 1.538033 10 C 3.688169 2.367808 4.276152 4.220812 1.521052 11 C 3.661171 4.128133 2.374583 4.718253 4.355946 12 O 3.764162 4.151003 4.208561 2.415471 3.748119 13 O 3.617290 3.032464 4.556695 2.988691 2.443134 14 O 4.139048 2.832069 4.491578 5.067956 2.404203 15 C 4.905800 5.182933 3.755829 6.123704 5.461157 16 O 4.002359 4.213208 2.806846 4.817303 3.946491 17 C 6.168604 6.470028 4.899945 7.226817 6.525714 18 O 5.251772 5.701486 4.208500 6.528857 6.284839 19 C 5.324688 5.608092 4.054532 5.981687 5.224257 20 C 6.338338 6.508378 5.078886 7.216934 6.228011 21 O 7.255303 7.419650 6.080693 8.435209 7.517797 22 O 5.954042 6.060488 4.837330 6.404286 5.349875 23 O 7.614452 7.857213 6.306612 8.378361 7.511801 24 H 1.099302 1.996364 2.070046 2.179904 3.303102 25 H 2.125844 2.592949 3.299126 1.096561 3.159782 26 H 2.705771 2.079570 2.637238 3.309360 1.100887 27 H 2.776267 3.374781 2.083741 4.145210 4.283513 28 H 2.575406 2.430824 2.081771 3.991299 2.947323 29 H 2.767147 3.267971 2.587829 2.163384 2.803114 30 H 2.970229 4.129126 3.556672 1.962234 4.817134 31 H 3.867897 3.389033 4.176292 3.457158 2.139661 32 H 4.526542 3.322241 4.990312 4.838097 2.145682 33 H 3.896794 2.549987 4.780440 4.300324 2.139347 34 H 3.923624 4.701528 2.546151 4.761688 4.998707 35 H 3.818656 4.491506 4.234763 2.340758 4.360583 36 H 4.042917 3.751232 4.939983 3.053737 3.233991 37 H 4.631889 3.270273 5.148470 5.587127 3.110331 38 H 5.036765 5.011953 4.081750 6.356738 5.224327 39 H 6.437543 6.953746 5.096339 7.384760 7.087895 40 H 6.099786 6.426344 5.109780 7.428659 6.984788 41 H 5.475351 6.014119 4.124486 5.988347 5.753671 42 H 6.489780 6.418756 5.366134 7.443039 6.030519 43 H 8.034066 8.277965 6.798087 9.146856 8.347628 44 H 5.592476 5.757293 4.557349 5.830252 4.965325 45 H 7.848212 8.025820 6.581754 8.493776 7.511618 6 7 8 9 10 6 C 0.000000 7 C 4.186204 0.000000 8 O 4.207534 2.397210 0.000000 9 C 4.468099 1.527597 3.746227 0.000000 10 C 4.484512 3.870211 5.621154 2.547753 0.000000 11 C 1.515101 4.878672 5.010652 5.248123 5.391153 12 O 5.558802 1.430208 2.779497 2.399043 4.928435 13 O 5.526743 2.415407 4.238084 1.419986 2.876739 14 O 4.234880 4.906545 6.398010 3.775608 1.423626 15 C 2.534703 6.340612 6.447345 6.549370 6.228644 16 O 2.399246 4.519154 5.271604 4.706744 4.924702 17 C 3.884518 7.232382 7.442980 7.484395 7.291156 18 O 2.971221 7.038485 6.688245 7.381153 7.082103 19 C 3.685836 5.534132 6.251076 5.811293 6.158357 20 C 4.316515 6.900186 7.527908 7.044678 6.950043 21 O 4.896176 8.493986 8.721796 8.615181 8.086309 22 O 4.688135 5.630957 6.778398 5.739476 6.156866 23 O 5.641641 7.975039 8.561445 8.200510 8.251439 24 H 2.688019 3.470341 2.811501 3.890577 4.358223 25 H 4.493471 2.144876 2.079234 2.701160 4.248185 26 H 2.968542 2.782262 4.451823 2.139817 2.145090 27 H 1.099211 4.929816 4.471466 5.304088 5.246453 28 H 1.094437 4.348967 4.800772 4.245594 3.688891 29 H 3.814943 1.097082 2.663186 2.162269 4.247177 30 H 4.837517 3.129699 0.968490 4.356274 6.132851 31 H 5.040840 2.165078 4.551544 1.103582 2.843007 32 H 5.261234 4.155332 6.206180 2.691293 1.100208 33 H 5.088916 4.156264 5.731278 2.847950 1.096017 34 H 2.128135 4.993887 4.730678 5.657687 6.197370 35 H 5.651251 1.913255 2.195983 3.179272 5.635903 36 H 6.067923 2.378705 4.065343 1.912060 3.829712 37 H 4.841957 5.579973 6.940292 4.420352 1.950242 38 H 2.754322 6.524048 6.898583 6.477239 5.738922 39 H 4.239488 7.454026 7.387816 7.913106 8.009010 40 H 3.801729 7.918297 7.639722 8.164022 7.643204 41 H 3.941648 5.620359 5.999926 6.171183 6.860207 42 H 4.516991 7.061207 7.945787 6.965581 6.525101 43 H 5.689253 9.171877 9.333622 9.371842 8.967699 44 H 4.699352 4.923199 6.171981 5.118704 5.887706 45 H 6.059444 7.918482 8.719502 8.086047 8.216329 11 12 13 14 15 11 C 0.000000 12 O 6.176938 0.000000 13 O 6.494611 2.710942 0.000000 14 O 5.065245 6.119552 4.258622 0.000000 15 C 1.529545 7.672512 7.758466 5.573367 0.000000 16 O 1.438356 5.763999 6.068947 4.714499 2.416447 17 C 2.526065 8.477154 8.792225 6.653808 1.531130 18 O 2.413694 8.349819 8.485769 6.407859 1.426786 19 C 2.371562 6.621660 7.217488 5.935779 2.868037 20 C 2.915667 8.066493 8.417254 6.428978 2.537934 21 O 3.739044 9.785691 9.878023 7.241887 2.371941 22 O 3.590810 6.571655 7.145466 6.066259 4.142452 23 O 4.174504 9.030117 9.601176 7.770964 3.757929 24 H 4.104056 4.579759 4.335629 4.651136 5.167220 25 H 5.657424 2.653254 2.624940 5.208936 6.992286 26 H 3.556739 4.101954 3.353768 2.569126 4.648846 27 H 2.134410 6.246684 6.222225 4.913052 2.726605 28 H 2.160802 5.775090 5.233769 3.227967 2.829588 29 H 4.190008 2.076239 3.353560 5.089713 5.683369 30 H 5.763923 3.304004 4.581101 6.925160 7.136385 31 H 5.565723 2.739856 2.066354 4.034813 6.830574 32 H 5.965501 5.037211 3.006738 2.076454 6.814202 33 H 6.176889 5.059734 2.632834 2.095669 7.032318 34 H 1.101621 6.159149 6.902028 6.025597 2.161568 35 H 6.278683 0.976233 3.447237 6.754887 7.795085 36 H 6.973026 2.129407 0.977174 5.208994 8.325434 37 H 5.791504 6.745942 4.650311 0.966784 6.194135 38 H 2.160265 7.912325 7.626796 4.887069 1.099739 39 H 2.833726 8.615798 9.231996 7.489493 2.143239 40 H 3.232464 9.253604 9.257619 6.823988 1.925146 41 H 2.585055 6.593658 7.570668 6.757459 3.224496 42 H 3.334836 8.275634 8.294842 5.870901 2.847278 43 H 4.429694 10.413550 10.669888 8.163036 3.169109 44 H 3.788489 5.746811 6.518831 6.022853 4.644935 45 H 4.643283 8.893533 9.492778 7.826145 4.444456 16 17 18 19 20 16 O 0.000000 17 C 2.852905 0.000000 18 O 3.662898 2.412071 0.000000 19 C 1.421277 2.491893 4.127739 0.000000 20 C 2.431668 1.522358 3.767701 1.532857 0.000000 21 O 4.099510 1.429722 2.838637 3.762854 2.442879 22 O 2.297267 3.698699 5.472579 1.398362 2.362306 23 O 3.681931 2.389619 4.780414 2.442367 1.420294 24 H 4.741640 6.542793 5.224537 6.063508 6.938110 25 H 5.776394 8.176279 7.336625 6.994951 8.191732 26 H 2.933671 5.576790 5.632510 4.166234 5.169352 27 H 3.342664 4.173018 2.592743 4.492657 4.929148 28 H 2.635801 4.202544 3.432155 4.004011 4.501746 29 H 3.698980 6.414787 6.473861 4.569991 5.998532 30 H 6.144077 8.204699 7.235961 7.158627 8.388721 31 H 4.752008 7.584822 7.819983 5.673831 6.929457 32 H 5.254566 7.712567 7.805360 6.334309 7.162381 33 H 5.859557 8.194575 7.748033 7.144686 7.953908 34 H 2.080621 2.805067 2.632598 2.596286 3.279660 35 H 6.043766 8.614591 8.336789 6.876931 8.325651 36 H 6.538937 9.305866 9.031310 7.605713 8.901880 37 H 5.579749 7.345900 6.896146 6.822009 7.230663 38 H 2.696555 2.134466 2.080921 3.308171 2.836021 39 H 3.330765 1.100062 2.563648 2.806198 2.147379 40 H 4.332695 2.553923 0.971345 4.667029 3.998914 41 H 2.063648 2.769866 4.225566 1.104404 2.172664 42 H 2.678935 2.153094 4.169793 2.137651 1.100562 43 H 4.740732 1.943018 3.498402 4.157127 2.776010 44 H 2.466263 4.405612 5.919722 1.927890 3.212569 45 H 3.866893 3.219215 5.584100 2.537464 1.929412 21 22 23 24 25 21 O 0.000000 22 O 4.786805 0.000000 23 O 2.933349 2.853327 0.000000 24 H 7.530832 6.838307 8.229762 0.000000 25 H 9.326786 7.375085 9.393668 2.441319 0.000000 26 H 6.598241 4.272081 6.432832 3.673237 3.887477 27 H 5.031860 5.625549 6.203479 2.633708 4.833378 28 H 5.033017 4.827009 5.904373 2.922471 4.625399 29 H 7.730353 4.654289 6.995729 3.796624 3.056522 30 H 9.442134 7.730425 9.440076 2.982050 2.134373 31 H 8.714649 5.339561 7.987416 4.890888 3.748012 32 H 8.517368 6.085614 8.373610 5.309626 4.893201 33 H 8.977280 7.198136 9.277943 4.386810 4.046088 34 H 4.119752 3.870910 4.289801 4.306232 5.770250 35 H 9.952135 6.967736 9.261134 4.486112 2.604632 36 H 10.465967 7.494775 10.019894 4.749072 2.649317 37 H 7.828395 7.003979 8.587320 4.966608 5.573040 38 H 2.516661 4.364202 4.139819 5.306773 7.129923 39 H 2.073282 4.074432 2.561650 6.764682 8.381293 40 H 2.447188 5.964521 4.899519 6.040349 8.204040 41 H 4.137578 2.067440 2.678649 6.163392 7.057716 42 H 2.633068 2.554426 2.082285 7.114686 8.343904 43 H 0.970304 5.118371 2.781087 8.319345 10.078759 44 H 5.601101 0.971674 3.724617 6.548683 6.796876 45 H 3.808783 2.434692 0.972013 8.564318 9.504027 26 27 28 29 30 26 H 0.000000 27 H 3.969386 0.000000 28 H 2.512074 1.789974 0.000000 29 H 2.634177 4.657956 4.111663 0.000000 30 H 5.204661 4.933210 5.405023 3.571023 0.000000 31 H 2.357735 5.988516 4.783379 2.430889 5.242515 32 H 2.532469 6.124561 4.502652 4.467869 6.777204 33 H 3.042745 5.707548 4.328809 4.764747 6.086167 34 H 4.258887 2.470675 3.049884 4.227685 5.472477 35 H 4.690971 6.211730 6.021524 2.426921 2.612122 36 H 4.030975 6.745905 5.917386 3.370206 4.351136 37 H 3.458338 5.366856 3.807800 5.879360 7.366037 38 H 4.438498 3.027468 2.603284 5.964104 7.575506 39 H 6.164975 4.404609 4.790462 6.586129 8.126964 40 H 6.317286 3.417638 4.083246 7.357755 8.174396 41 H 4.767082 4.620400 4.515132 4.593892 6.894033 42 H 4.974202 5.195520 4.431808 6.242381 8.804688 43 H 7.396352 5.805468 5.916432 8.346658 10.064799 44 H 3.952256 5.687893 4.892014 3.921044 7.137594 45 H 6.414225 6.744240 6.263294 6.917877 9.636092 31 32 33 34 35 31 H 0.000000 32 H 2.557353 0.000000 33 H 3.340506 1.776797 0.000000 34 H 5.999487 6.762279 6.929923 0.000000 35 H 3.648977 5.865245 5.724060 6.109768 0.000000 36 H 2.396422 3.876330 3.603267 7.250214 2.848752 37 H 4.767162 2.620394 2.141787 6.755400 7.357555 38 H 6.730553 6.315829 6.554457 3.068997 8.143031 39 H 8.048683 8.453754 8.879274 2.669212 8.642272 40 H 8.569782 8.352178 8.319068 3.533645 9.273574 41 H 6.096847 7.082440 7.785886 2.317026 6.707799 42 H 6.791407 6.673694 7.558094 3.973328 8.643000 43 H 9.429804 9.359916 9.878113 4.631900 10.547255 44 H 4.666826 5.768825 6.886198 3.963587 6.154479 45 H 7.746686 8.212371 9.273401 4.788831 9.189000 36 37 38 39 40 36 H 0.000000 37 H 5.625013 0.000000 38 H 8.295322 5.446295 0.000000 39 H 9.657882 8.196861 3.031066 0.000000 40 H 9.850786 7.250840 2.251790 2.809288 0.000000 41 H 7.846513 7.637861 3.940969 2.634142 4.850718 42 H 8.865973 6.642900 2.705288 3.054378 4.283617 43 H 11.216032 8.773160 3.460162 2.166433 3.088440 44 H 6.777149 6.983716 4.917431 4.681970 6.522263 45 H 9.879808 8.683789 4.740095 3.440494 5.760653 41 42 43 44 45 41 H 0.000000 42 H 3.060418 0.000000 43 H 4.374589 3.127102 0.000000 44 H 2.301264 3.451685 5.959891 0.000000 45 H 2.851602 2.329653 3.703716 3.297146 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982533 -0.215507 -1.480236 2 8 0 2.246214 1.086640 -0.993608 3 8 0 0.718995 -0.703720 -1.121736 4 6 0 3.039027 -1.176318 -0.921424 5 6 0 2.254482 1.219253 0.440612 6 6 0 -0.374507 0.133850 -1.502787 7 6 0 2.998971 -1.164288 0.608797 8 8 0 2.878480 -2.530770 -1.357118 9 6 0 3.239029 0.254198 1.122434 10 6 0 2.566625 2.679835 0.728479 11 6 0 -1.608800 -0.375399 -0.786744 12 8 0 4.036687 -2.008343 1.114972 13 8 0 4.585479 0.636298 0.882789 14 8 0 1.480612 3.490702 0.292841 15 6 0 -2.881427 0.362146 -1.206218 16 8 0 -1.418594 -0.211693 0.629550 17 6 0 -4.085388 -0.093160 -0.377042 18 8 0 -3.140809 0.112795 -2.586892 19 6 0 -2.469164 -0.804435 1.381206 20 6 0 -3.797423 -0.086101 1.117816 21 8 0 -5.161968 0.786369 -0.710973 22 8 0 -2.187927 -0.672252 2.744603 23 8 0 -4.875891 -0.721822 1.788638 24 1 0 2.078306 -0.124667 -2.571585 25 1 0 4.014660 -0.793126 -1.243527 26 1 0 1.250714 0.988810 0.829581 27 1 0 -0.548501 0.065326 -2.585975 28 1 0 -0.171189 1.174835 -1.232966 29 1 0 2.023418 -1.526290 0.956417 30 1 0 3.509163 -2.693248 -2.073925 31 1 0 3.035308 0.296703 2.206216 32 1 0 2.719431 2.803507 1.810982 33 1 0 3.502266 2.943224 0.222065 34 1 0 -1.713960 -1.447286 -1.018192 35 1 0 4.065439 -2.747325 0.477704 36 1 0 5.104050 -0.165949 1.088587 37 1 0 1.847597 4.234862 -0.203364 38 1 0 -2.753091 1.440404 -1.032106 39 1 0 -4.341722 -1.117583 -0.685243 40 1 0 -3.904811 0.670648 -2.807374 41 1 0 -2.555472 -1.868704 1.099088 42 1 0 -3.683101 0.953267 1.461156 43 1 0 -5.981725 0.291808 -0.553184 44 1 0 -1.349952 -1.133258 2.916133 45 1 0 -4.620815 -0.764018 2.725636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4044345 0.1300076 0.1290859 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2282.4414383355 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87446038 A.U. after 13 cycles Convg = 0.8848D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003921525 RMS 0.000929118 Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 7.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00228 0.00267 0.00431 0.00489 Eigenvalues --- 0.00509 0.00539 0.00722 0.00820 0.01203 Eigenvalues --- 0.01277 0.01313 0.01337 0.01343 0.01369 Eigenvalues --- 0.01373 0.01505 0.02126 0.02806 0.03028 Eigenvalues --- 0.03218 0.03295 0.04291 0.04426 0.04567 Eigenvalues --- 0.04673 0.04740 0.04776 0.04851 0.04971 Eigenvalues --- 0.05148 0.05223 0.05340 0.05501 0.05553 Eigenvalues --- 0.05691 0.05701 0.05903 0.05977 0.06190 Eigenvalues --- 0.06321 0.06516 0.06696 0.06826 0.06947 Eigenvalues --- 0.07182 0.07416 0.07679 0.07962 0.08272 Eigenvalues --- 0.09015 0.09406 0.10471 0.11072 0.11320 Eigenvalues --- 0.11397 0.11827 0.13114 0.13592 0.13808 Eigenvalues --- 0.14235 0.14729 0.15201 0.15930 0.15998 Eigenvalues --- 0.16021 0.16035 0.16122 0.16319 0.16444 Eigenvalues --- 0.16918 0.17376 0.17762 0.18575 0.18857 Eigenvalues --- 0.19179 0.19835 0.19951 0.20090 0.21355 Eigenvalues --- 0.22875 0.24772 0.25745 0.26562 0.26775 Eigenvalues --- 0.26916 0.27165 0.27657 0.27829 0.28390 Eigenvalues --- 0.29532 0.30478 0.31555 0.34132 0.34192 Eigenvalues --- 0.34220 0.34264 0.34303 0.34330 0.34372 Eigenvalues --- 0.34377 0.34391 0.34429 0.34516 0.34589 Eigenvalues --- 0.34726 0.35693 0.37524 0.37859 0.38114 Eigenvalues --- 0.39055 0.39919 0.40547 0.40893 0.41297 Eigenvalues --- 0.41409 0.41512 0.41672 0.41920 0.42840 Eigenvalues --- 0.49165 0.51117 0.51244 0.51320 0.51391 Eigenvalues --- 0.51407 0.51489 0.51933 0.935301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72831 -0.26014 0.53183 Cosine: 0.975 > 0.840 Length: 0.803 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.05541304 RMS(Int)= 0.02536652 Iteration 2 RMS(Cart)= 0.02483065 RMS(Int)= 0.00208534 Iteration 3 RMS(Cart)= 0.00210869 RMS(Int)= 0.00002299 Iteration 4 RMS(Cart)= 0.00000885 RMS(Int)= 0.00002242 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67376 -0.00088 0.00103 0.00371 0.00472 2.67848 R2 2.64791 -0.00008 0.00162 -0.00061 0.00101 2.64892 R3 2.89789 0.00026 -0.00036 0.00035 0.00000 2.89789 R4 2.07738 0.00091 -0.00056 -0.00103 -0.00159 2.07579 R5 2.72189 -0.00061 -0.00037 0.00012 -0.00025 2.72164 R6 2.70070 -0.00094 0.00100 -0.00091 0.00009 2.70079 R7 2.89278 -0.00189 -0.00016 0.00170 0.00154 2.89432 R8 2.70577 -0.00007 -0.00137 0.00706 0.00568 2.71146 R9 2.07220 -0.00015 0.00093 -0.00351 -0.00258 2.06962 R10 2.90646 -0.00209 0.00175 0.00008 0.00182 2.90828 R11 2.87437 -0.00031 -0.00016 0.00065 0.00049 2.87487 R12 2.08038 -0.00122 -0.00080 0.00159 0.00079 2.08117 R13 2.86313 0.00109 0.00166 -0.00359 -0.00193 2.86120 R14 2.07721 -0.00040 -0.00044 0.00119 0.00074 2.07795 R15 2.06819 0.00078 -0.00069 0.00053 -0.00016 2.06802 R16 2.88674 0.00147 0.00086 -0.00399 -0.00312 2.88362 R17 2.70270 -0.00012 -0.00001 -0.00051 -0.00052 2.70218 R18 2.07318 0.00032 0.00018 -0.00074 -0.00056 2.07263 R19 1.83018 -0.00062 0.00126 -0.00232 -0.00107 1.82912 R20 2.68338 0.00069 -0.00052 0.00252 0.00201 2.68539 R21 2.08547 -0.00001 -0.00032 -0.00037 -0.00070 2.08477 R22 2.69026 0.00137 -0.00105 0.00381 0.00276 2.69302 R23 2.07909 0.00013 0.00044 -0.00302 -0.00258 2.07651 R24 2.07117 -0.00038 0.00050 -0.00253 -0.00202 2.06915 R25 2.89042 0.00081 -0.00242 -0.00223 -0.00465 2.88578 R26 2.71810 -0.00392 -0.00012 0.00299 0.00290 2.72099 R27 2.08176 0.00043 -0.00012 -0.00070 -0.00081 2.08095 R28 1.84481 -0.00199 0.00063 0.00023 0.00086 1.84567 R29 1.84659 -0.00234 0.00095 -0.00049 0.00047 1.84706 R30 1.82696 -0.00064 0.00128 -0.00324 -0.00195 1.82500 R31 2.89342 0.00016 -0.00047 -0.00193 -0.00242 2.89100 R32 2.69623 -0.00265 -0.00147 -0.00298 -0.00445 2.69179 R33 2.07821 0.00105 -0.00035 0.00058 0.00023 2.07843 R34 2.68582 -0.00234 0.00177 0.00037 0.00217 2.68799 R35 2.87684 0.00027 0.00038 0.00003 0.00039 2.87723 R36 2.70178 0.00108 0.00609 -0.00370 0.00239 2.70418 R37 2.07882 0.00015 -0.00346 0.00368 0.00022 2.07904 R38 1.83558 -0.00012 -0.00039 0.00081 0.00042 1.83600 R39 2.89668 -0.00184 0.00040 -0.00124 -0.00083 2.89585 R40 2.64252 -0.00074 0.00143 -0.00003 0.00140 2.64392 R41 2.08702 0.00102 -0.00032 -0.00036 -0.00068 2.08634 R42 2.68397 0.00048 0.00014 0.00307 0.00321 2.68717 R43 2.07976 -0.00013 -0.00005 -0.00072 -0.00076 2.07900 R44 1.83361 -0.00132 -0.00298 0.00415 0.00117 1.83478 R45 1.83620 -0.00068 0.00035 0.00020 0.00054 1.83674 R46 1.83684 -0.00057 0.00047 -0.00022 0.00025 1.83709 A1 1.98309 -0.00032 0.00498 -0.00325 0.00173 1.98482 A2 1.89959 -0.00027 -0.00005 -0.00024 -0.00026 1.89933 A3 1.82261 -0.00009 -0.00103 0.00442 0.00340 1.82601 A4 1.88569 0.00082 0.00065 -0.00519 -0.00454 1.88116 A5 1.94051 -0.00053 -0.00013 0.00208 0.00194 1.94245 A6 1.93213 0.00036 -0.00476 0.00260 -0.00216 1.92997 A7 2.01337 -0.00048 0.00280 -0.00106 0.00170 2.01507 A8 2.00154 -0.00122 0.00184 0.00447 0.00631 2.00785 A9 1.91911 0.00075 0.00411 -0.00431 -0.00017 1.91895 A10 1.98729 0.00068 0.00216 -0.01558 -0.01346 1.97383 A11 1.86187 -0.00100 -0.00065 0.00218 0.00150 1.86337 A12 1.88460 -0.00139 -0.00243 0.01760 0.01522 1.89982 A13 1.89037 0.00001 -0.00020 0.00129 0.00109 1.89147 A14 1.91872 0.00098 -0.00307 -0.00091 -0.00404 1.91467 A15 1.96852 0.00006 -0.00093 0.00454 0.00361 1.97213 A16 1.85254 0.00045 0.00027 -0.00482 -0.00454 1.84801 A17 1.90425 -0.00026 0.00102 -0.00278 -0.00175 1.90250 A18 1.96845 -0.00048 -0.00407 0.00876 0.00471 1.97315 A19 1.87097 0.00034 0.00340 -0.00427 -0.00087 1.87010 A20 1.89784 -0.00012 0.00039 -0.00183 -0.00146 1.89638 A21 1.87584 0.00070 0.00423 -0.00987 -0.00565 1.87019 A22 1.92551 -0.00039 -0.00165 0.00294 0.00126 1.92677 A23 1.92790 0.00020 0.00020 0.00384 0.00404 1.93193 A24 1.89211 0.00076 -0.00597 0.00558 -0.00039 1.89172 A25 1.93320 -0.00086 -0.00117 0.00315 0.00199 1.93520 A26 1.90884 -0.00040 0.00419 -0.00554 -0.00134 1.90750 A27 1.91697 -0.00097 0.00181 -0.00354 -0.00172 1.91524 A28 1.90727 0.00186 -0.00347 -0.00053 -0.00398 1.90329 A29 1.91497 -0.00056 0.00236 0.00190 0.00425 1.91922 A30 1.89124 -0.00069 0.00157 0.00128 0.00282 1.89406 A31 1.91729 0.00013 -0.00012 0.00017 0.00007 1.91736 A32 1.91593 0.00025 -0.00220 0.00070 -0.00150 1.91442 A33 1.88693 0.00020 -0.00163 -0.00248 -0.00410 1.88283 A34 1.91027 0.00086 -0.00024 0.00029 0.00007 1.91034 A35 1.94263 -0.00207 0.00254 0.00006 0.00258 1.94521 A36 1.86818 0.00052 0.00043 -0.00438 -0.00394 1.86424 A37 1.91998 0.00063 -0.00020 0.00091 0.00072 1.92070 A38 1.91448 -0.00131 0.00123 0.00334 0.00456 1.91904 A39 1.90754 0.00134 -0.00376 -0.00028 -0.00404 1.90350 A40 1.90972 -0.00133 0.00038 0.01177 0.01215 1.92187 A41 1.89932 0.00062 -0.00186 0.00808 0.00624 1.90556 A42 1.89495 -0.00025 0.00132 -0.00321 -0.00189 1.89306 A43 1.92091 0.00018 0.00185 -0.01466 -0.01285 1.90806 A44 1.95299 0.00107 -0.00303 0.00090 -0.00216 1.95083 A45 1.88497 -0.00027 0.00135 -0.00268 -0.00137 1.88361 A46 1.96724 -0.00046 -0.00549 0.00523 -0.00026 1.96698 A47 1.89586 -0.00119 0.00433 -0.00651 -0.00219 1.89367 A48 1.88128 0.00142 0.00048 -0.00034 0.00016 1.88143 A49 1.90200 0.00049 0.00210 -0.00029 0.00181 1.90381 A50 1.90937 -0.00077 -0.00048 -0.00014 -0.00063 1.90874 A51 1.90735 0.00054 -0.00088 0.00200 0.00113 1.90849 A52 1.81015 0.00325 -0.00376 -0.00782 -0.01158 1.79857 A53 1.82011 0.00073 0.00014 0.00148 0.00162 1.82173 A54 1.88169 0.00114 -0.00435 0.00861 0.00426 1.88595 A55 1.94157 -0.00058 0.00401 -0.00830 -0.00431 1.93725 A56 1.90961 -0.00188 -0.00125 -0.00471 -0.00593 1.90368 A57 1.90950 -0.00032 0.00398 0.00127 0.00524 1.91475 A58 1.90617 0.00235 0.00160 0.00228 0.00387 1.91004 A59 1.87295 0.00020 -0.00650 0.00711 0.00063 1.87358 A60 1.92386 0.00029 -0.00196 0.00262 0.00066 1.92452 A61 1.95577 0.00091 0.00298 -0.00186 0.00119 1.95696 A62 1.96237 -0.00151 0.00097 0.00421 0.00521 1.96758 A63 1.85739 -0.00042 -0.00371 -0.01319 -0.01693 1.84045 A64 1.88433 0.00102 0.00198 -0.00824 -0.00631 1.87802 A65 1.94865 0.00131 0.00023 0.01469 0.01496 1.96361 A66 1.90022 -0.00076 0.00100 0.00045 0.00145 1.90167 A67 1.90919 0.00040 -0.00049 0.00117 0.00051 1.90970 A68 1.83617 0.00030 -0.00457 -0.00921 -0.01379 1.82238 A69 1.93285 -0.00031 0.00263 -0.01067 -0.00802 1.92483 A70 1.90451 -0.00006 -0.00056 0.00274 0.00222 1.90673 A71 1.90134 0.00025 -0.00079 0.00040 -0.00037 1.90097 A72 1.87288 -0.00005 0.00248 0.00201 0.00449 1.87737 A73 1.91769 -0.00032 0.00031 0.00380 0.00410 1.92180 A74 1.93464 0.00049 -0.00410 0.00163 -0.00248 1.93216 A75 1.90759 0.00080 0.00063 0.00373 0.00436 1.91195 A76 1.89449 -0.00103 0.00035 -0.00857 -0.00824 1.88625 A77 1.90748 -0.00035 0.00004 -0.00067 -0.00064 1.90684 A78 1.94665 -0.00038 0.00039 0.00704 0.00746 1.95410 A79 1.87439 0.00005 0.00155 -0.00119 0.00036 1.87475 A80 1.93290 0.00092 -0.00293 -0.00024 -0.00320 1.92970 A81 1.85942 0.00296 0.00991 -0.00599 0.00392 1.86334 A82 1.87624 0.00099 -0.00287 0.00142 -0.00144 1.87479 A83 1.84987 0.00110 -0.00023 0.00340 0.00317 1.85304 D1 1.08152 0.00011 0.00779 -0.00450 0.00328 1.08480 D2 -1.02027 -0.00054 0.00370 0.00439 0.00810 -1.01217 D3 -3.08429 -0.00078 0.00977 -0.00083 0.00894 -3.07536 D4 0.96743 0.00098 -0.01971 0.05062 0.03094 0.99836 D5 3.07704 0.00100 -0.01605 0.04458 0.02852 3.10556 D6 -1.08266 0.00167 -0.02161 0.04569 0.02408 -1.05858 D7 1.03211 0.00078 -0.00814 0.00959 0.00145 1.03356 D8 -3.13374 -0.00001 -0.00670 0.01839 0.01167 -3.12208 D9 -1.01409 0.00094 -0.00969 0.00909 -0.00060 -1.01469 D10 -1.12876 0.00082 -0.01465 0.01698 0.00234 -1.12641 D11 0.98858 0.00004 -0.01321 0.02578 0.01256 1.00113 D12 3.10823 0.00098 -0.01620 0.01649 0.00029 3.10851 D13 3.02577 0.00071 -0.01196 0.01617 0.00421 3.02998 D14 -1.14008 -0.00007 -0.01052 0.02497 0.01442 -1.12566 D15 0.97957 0.00088 -0.01352 0.01567 0.00215 0.98172 D16 0.96910 0.00069 0.00150 -0.01226 -0.01077 0.95833 D17 3.13294 0.00045 -0.00399 -0.00177 -0.00577 3.12717 D18 -1.10799 0.00041 -0.00287 -0.00789 -0.01077 -1.11876 D19 -2.92924 0.00067 0.04994 -0.06565 -0.01571 -2.94494 D20 1.29420 -0.00045 0.05556 -0.06819 -0.01262 1.28158 D21 -0.81837 0.00018 0.05127 -0.06570 -0.01443 -0.83281 D22 -1.01460 0.00098 0.00605 -0.01350 -0.00746 -1.02206 D23 -3.08709 0.00128 0.00517 -0.01264 -0.00747 -3.09456 D24 1.09462 0.00016 0.00857 -0.01433 -0.00576 1.08886 D25 3.09086 0.00058 0.00233 -0.00307 -0.00074 3.09012 D26 1.01838 0.00088 0.00145 -0.00220 -0.00076 1.01762 D27 -1.08309 -0.00023 0.00486 -0.00389 0.00095 -1.08214 D28 1.01376 0.00019 0.00742 -0.01253 -0.00513 1.00863 D29 -1.05873 0.00049 0.00654 -0.01166 -0.00514 -1.06387 D30 3.12298 -0.00062 0.00994 -0.01336 -0.00344 3.11955 D31 1.75391 -0.00162 -0.04383 0.24926 0.20549 1.95940 D32 -2.39285 -0.00123 -0.03891 0.24623 0.20731 -2.18554 D33 -0.33385 -0.00148 -0.04222 0.25754 0.21526 -0.11859 D34 -0.88554 -0.00003 -0.00065 0.00474 0.00409 -0.88145 D35 1.24053 -0.00001 0.00061 0.00613 0.00674 1.24727 D36 -2.95926 0.00076 -0.00223 0.00311 0.00087 -2.95839 D37 -2.98404 -0.00031 0.00260 0.00132 0.00392 -2.98012 D38 -0.85798 -0.00029 0.00386 0.00271 0.00658 -0.85140 D39 1.22542 0.00048 0.00101 -0.00031 0.00070 1.22612 D40 1.21080 -0.00009 0.00232 0.00119 0.00350 1.21430 D41 -2.94633 -0.00007 0.00359 0.00258 0.00616 -2.94017 D42 -0.86292 0.00070 0.00074 -0.00044 0.00028 -0.86264 D43 1.17523 0.00025 -0.01331 -0.03739 -0.05070 1.12454 D44 -3.00845 0.00005 -0.01195 -0.04328 -0.05520 -3.06365 D45 -0.96082 -0.00007 -0.01065 -0.04379 -0.05443 -1.01525 D46 -2.94407 0.00034 -0.01682 -0.02954 -0.04638 -2.99045 D47 -0.84457 0.00014 -0.01547 -0.03542 -0.05089 -0.89545 D48 1.20306 0.00002 -0.01416 -0.03593 -0.05011 1.15295 D49 -0.87131 0.00038 -0.01484 -0.03068 -0.04553 -0.91685 D50 1.22819 0.00018 -0.01349 -0.03656 -0.05004 1.17815 D51 -3.00736 0.00006 -0.01218 -0.03707 -0.04927 -3.05663 D52 -3.05254 0.00018 -0.00555 0.03095 0.02541 -3.02714 D53 1.12107 0.00067 -0.00762 0.03244 0.02480 1.14587 D54 -0.94370 -0.00010 -0.00923 0.03381 0.02457 -0.91913 D55 -0.97129 0.00053 -0.00847 0.03199 0.02355 -0.94774 D56 -3.08086 0.00102 -0.01053 0.03348 0.02294 -3.05792 D57 1.13755 0.00025 -0.01215 0.03485 0.02271 1.16026 D58 1.12312 0.00001 -0.00776 0.03060 0.02286 1.14598 D59 -0.98645 0.00050 -0.00982 0.03209 0.02225 -0.96420 D60 -3.05122 -0.00028 -0.01144 0.03346 0.02202 -3.02920 D61 0.92412 -0.00096 -0.00289 0.00569 0.00278 0.92690 D62 -1.21550 0.00065 -0.00578 0.00482 -0.00096 -1.21646 D63 2.96891 -0.00058 -0.00179 0.00249 0.00069 2.96961 D64 3.00645 0.00032 -0.00510 0.00375 -0.00137 3.00509 D65 0.86683 0.00192 -0.00799 0.00289 -0.00511 0.86172 D66 -1.23194 0.00070 -0.00400 0.00056 -0.00345 -1.23539 D67 -1.18370 0.00028 -0.00690 0.00548 -0.00144 -1.18515 D68 2.95986 0.00188 -0.00979 0.00461 -0.00518 2.95468 D69 0.86109 0.00065 -0.00580 0.00229 -0.00352 0.85756 D70 -0.63634 -0.00172 0.01421 -0.02274 -0.00853 -0.64487 D71 -2.72476 -0.00122 0.01312 -0.01892 -0.00579 -2.73056 D72 1.46454 -0.00110 0.01362 -0.02031 -0.00670 1.45784 D73 -2.82705 -0.00008 0.00016 -0.02897 -0.02881 -2.85586 D74 -0.70664 0.00006 0.00142 -0.02794 -0.02651 -0.73315 D75 1.39633 -0.00032 0.00046 -0.02343 -0.02299 1.37334 D76 -2.33018 0.00056 -0.08426 0.42362 0.33933 -1.99085 D77 1.86675 0.00051 -0.08335 0.41539 0.33210 2.19885 D78 -0.22922 0.00003 -0.08429 0.42809 0.34376 0.11455 D79 -3.05530 0.00136 0.00343 -0.00025 0.00319 -3.05211 D80 1.12027 0.00003 -0.00033 0.00534 0.00500 1.12527 D81 -0.98901 0.00104 0.00039 0.00426 0.00463 -0.98438 D82 -0.94923 -0.00010 0.00677 -0.00528 0.00150 -0.94774 D83 -3.05685 -0.00143 0.00301 0.00031 0.00331 -3.05354 D84 1.11705 -0.00041 0.00373 -0.00077 0.00294 1.11999 D85 1.13518 0.00039 0.00667 -0.00310 0.00358 1.13876 D86 -0.97244 -0.00094 0.00291 0.00249 0.00540 -0.96704 D87 -3.08173 0.00007 0.00363 0.00141 0.00503 -3.07670 D88 -3.02549 -0.00092 -0.01150 0.01991 0.00841 -3.01709 D89 1.10837 0.00008 -0.00879 0.01777 0.00897 1.11735 D90 -0.97729 0.00040 -0.00894 0.01693 0.00798 -0.96931 D91 0.85900 -0.00021 -0.00447 -0.00237 -0.00681 0.85219 D92 2.99762 0.00021 -0.00608 0.00955 0.00344 3.00105 D93 -1.23748 0.00098 -0.00763 -0.00003 -0.00759 -1.24507 D94 2.96864 -0.00137 -0.00236 -0.01204 -0.01441 2.95423 D95 -1.17593 -0.00094 -0.00397 -0.00013 -0.00416 -1.18009 D96 0.87216 -0.00018 -0.00552 -0.00970 -0.01519 0.85697 D97 -1.22915 0.00039 -0.00755 -0.00354 -0.01109 -1.24024 D98 0.90947 0.00082 -0.00916 0.00837 -0.00084 0.90862 D99 2.95756 0.00158 -0.01071 -0.00120 -0.01187 2.94569 D100 -3.05142 -0.00097 -0.01652 -0.10241 -0.11894 3.11283 D101 1.10276 -0.00056 -0.02171 -0.09064 -0.11233 0.99043 D102 -0.95087 -0.00238 -0.01362 -0.10219 -0.11581 -1.06669 D103 -1.13807 0.00009 0.00656 -0.00818 -0.00165 -1.13972 D104 3.08728 0.00037 0.00228 -0.00599 -0.00373 3.08355 D105 0.97295 -0.00034 0.00808 -0.00990 -0.00182 0.97113 D106 -0.85103 -0.00077 0.00413 -0.00067 0.00349 -0.84754 D107 -2.97770 -0.00015 0.00305 -0.00625 -0.00317 -2.98087 D108 1.19567 -0.00044 0.00639 -0.00035 0.00606 1.20173 D109 -2.93728 -0.00011 0.00806 0.00307 0.01113 -2.92616 D110 1.21923 0.00051 0.00697 -0.00251 0.00447 1.22370 D111 -0.89059 0.00022 0.01031 0.00340 0.01370 -0.87689 D112 1.23623 -0.00094 0.00787 -0.00803 -0.00017 1.23606 D113 -0.89044 -0.00033 0.00679 -0.01362 -0.00682 -0.89727 D114 -3.00026 -0.00062 0.01013 -0.00771 0.00240 -2.99786 D115 2.68046 0.00263 -0.00613 0.38436 0.37831 3.05877 D116 -1.45548 0.00128 -0.00722 0.38975 0.38246 -1.07303 D117 0.64896 0.00145 -0.00615 0.40055 0.39441 1.04336 D118 0.97596 0.00040 -0.00438 -0.00008 -0.00445 0.97151 D119 3.07089 -0.00060 -0.00328 -0.00386 -0.00712 3.06377 D120 -1.09149 0.00034 -0.00565 -0.00065 -0.00628 -1.09777 D121 3.05300 0.00012 -0.00200 -0.00159 -0.00362 3.04939 D122 -1.13525 -0.00088 -0.00090 -0.00537 -0.00628 -1.14154 D123 0.98555 0.00007 -0.00328 -0.00216 -0.00544 0.98011 D124 -1.12534 0.00050 -0.00529 0.00379 -0.00151 -1.12685 D125 0.96958 -0.00050 -0.00419 0.00001 -0.00417 0.96541 D126 3.09039 0.00044 -0.00657 0.00322 -0.00334 3.08705 D127 -1.05463 -0.00054 -0.00381 0.01772 0.01392 -1.04071 D128 3.13336 -0.00011 -0.00811 0.02779 0.01968 -3.13015 D129 1.03929 0.00003 -0.00763 0.02097 0.01334 1.05263 D130 3.06038 0.00047 -0.00064 0.00585 0.00518 3.06556 D131 0.95775 0.00039 -0.00189 0.00246 0.00057 0.95832 D132 -1.12875 -0.00004 -0.00215 -0.00052 -0.00265 -1.13140 Item Value Threshold Converged? Maximum Force 0.003922 0.002500 NO RMS Force 0.000929 0.001667 YES Maximum Displacement 0.396682 0.010000 NO RMS Displacement 0.065836 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417391 0.000000 3 O 1.401749 2.360608 0.000000 4 C 1.533498 2.400675 2.372652 0.000000 5 C 2.416203 1.440228 2.922439 2.864262 0.000000 6 C 2.388190 2.860171 1.429198 3.703213 3.484613 7 C 2.509984 2.865771 2.893610 1.531607 2.502263 8 O 2.477168 3.688291 2.827660 1.434842 4.210094 9 C 2.930217 2.484856 3.508721 2.500546 1.538995 10 C 3.688340 2.363876 4.283608 4.217982 1.521314 11 C 3.661432 4.150131 2.368861 4.711246 4.397251 12 O 3.762337 4.154254 4.198732 2.412516 3.749190 13 O 3.623742 3.043597 4.561014 2.987849 2.446953 14 O 4.129682 2.810023 4.508317 5.059888 2.415872 15 C 4.908094 5.223313 3.747987 6.117057 5.531885 16 O 4.014441 4.230845 2.813522 4.837809 3.986537 17 C 6.165196 6.500755 4.887107 7.213432 6.585907 18 O 5.236986 5.735194 4.185115 6.492310 6.343307 19 C 5.328559 5.620459 4.053135 5.986702 5.254630 20 C 6.342348 6.536196 5.072620 7.220370 6.285886 21 O 7.245637 7.452486 6.060423 8.418994 7.590566 22 O 5.965340 6.069333 4.843137 6.428293 5.374941 23 O 7.618690 7.884732 6.301861 8.380337 7.568086 24 H 1.098461 2.000429 2.071199 2.177713 3.306415 25 H 2.125996 2.595208 3.296373 1.095193 3.155832 26 H 2.712336 2.078506 2.649854 3.312950 1.101305 27 H 2.777783 3.400964 2.084973 4.136333 4.320564 28 H 2.591462 2.472474 2.084584 4.011044 3.009709 29 H 2.768446 3.268254 2.582505 2.166982 2.803019 30 H 3.044359 4.178148 3.636215 1.961726 4.823013 31 H 3.869899 3.389132 4.177757 3.457457 2.137239 32 H 4.533750 3.323405 4.992831 4.856387 2.149491 33 H 3.910520 2.568613 4.799560 4.294042 2.137392 34 H 3.906885 4.704057 2.527906 4.725165 5.009640 35 H 3.804548 4.485447 4.208353 2.328895 4.353512 36 H 4.067031 3.775480 4.955967 3.075016 3.241656 37 H 4.379364 3.024254 4.938531 5.368209 3.000889 38 H 5.055081 5.072868 4.085941 6.375902 5.327107 39 H 6.421375 6.970699 5.074879 7.350092 7.127924 40 H 6.130681 6.524541 5.112691 7.427351 7.102883 41 H 5.461769 6.007737 4.110537 5.963694 5.754543 42 H 6.508635 6.463136 5.370531 7.469892 6.113554 43 H 8.048519 8.285976 6.808733 9.147241 8.338939 44 H 5.589911 5.737762 4.554773 5.845142 4.949546 45 H 7.866097 8.061003 6.589962 8.515029 7.574326 6 7 8 9 10 6 C 0.000000 7 C 4.194393 0.000000 8 O 4.185805 2.413457 0.000000 9 C 4.495238 1.525944 3.755659 0.000000 10 C 4.529704 3.871781 5.622929 2.552753 0.000000 11 C 1.514081 4.879405 4.981233 5.273412 5.445152 12 O 5.560624 1.429933 2.793465 2.399891 4.933490 13 O 5.557623 2.415490 4.245071 1.421048 2.883567 14 O 4.293058 4.917846 6.393502 3.791572 1.425085 15 C 2.531587 6.351052 6.402853 6.598953 6.326675 16 O 2.397744 4.549252 5.287872 4.748595 4.967705 17 C 3.877909 7.233613 7.395790 7.524614 7.381133 18 O 2.963581 7.018321 6.599148 7.407496 7.175277 19 C 3.685739 5.544192 6.252081 5.837046 6.199303 20 C 4.311454 6.917864 7.511318 7.093554 7.031695 21 O 4.877868 8.501862 8.663902 8.669917 8.197900 22 O 4.689113 5.662456 6.812051 5.775059 6.184637 23 O 5.638155 7.990671 8.544035 8.247458 8.332812 24 H 2.685519 3.469442 2.791575 3.891889 4.357829 25 H 4.497539 2.145393 2.077932 2.697022 4.241409 26 H 3.014135 2.783328 4.463379 2.140300 2.144545 27 H 1.099604 4.929130 4.430432 5.324690 5.292327 28 H 1.094352 4.379362 4.797996 4.297965 3.756679 29 H 3.820128 1.096786 2.684722 2.160646 4.249252 30 H 4.926881 3.073867 0.967926 4.306853 6.133432 31 H 5.069878 2.166688 4.567934 1.103213 2.845529 32 H 5.289598 4.179819 6.231726 2.723971 1.098843 33 H 5.153174 4.141115 5.727592 2.827537 1.094947 34 H 2.127048 4.956105 4.671576 5.644349 6.222586 35 H 5.629445 1.905089 2.198669 3.175211 5.633806 36 H 6.104567 2.390943 4.096661 1.914293 3.834972 37 H 4.671214 5.443620 6.707286 4.344738 1.953643 38 H 2.753915 6.568458 6.878783 6.564693 5.873253 39 H 4.230115 7.429214 7.317499 7.926766 8.077822 40 H 3.829677 7.928082 7.567102 8.238616 7.815443 41 H 3.938594 5.589727 5.972645 6.155847 6.872986 42 H 4.516621 7.109058 7.952070 7.047416 6.634465 43 H 5.709025 9.143928 9.333502 9.346827 8.963689 44 H 4.690281 4.939298 6.213588 5.120091 5.864756 45 H 6.065517 7.953150 8.729094 8.146418 8.299541 11 12 13 14 15 11 C 0.000000 12 O 6.168787 0.000000 13 O 6.522040 2.711276 0.000000 14 O 5.153620 6.132576 4.261102 0.000000 15 C 1.527087 7.671993 7.812126 5.714580 0.000000 16 O 1.439888 5.793457 6.111617 4.789324 2.417200 17 C 2.519249 8.466672 8.836295 6.796369 1.529850 18 O 2.404708 8.311079 8.516500 6.545298 1.424433 19 C 2.374734 6.628428 7.244841 6.023183 2.877100 20 C 2.910844 8.079223 8.469885 6.562283 2.541451 21 O 3.724514 9.783610 9.938123 7.405811 2.356815 22 O 3.595413 6.609251 7.182525 6.136134 4.152704 23 O 4.171224 9.039442 9.651333 7.907474 3.756562 24 H 4.097803 4.575580 4.341728 4.629951 5.156369 25 H 5.653721 2.652414 2.622517 5.186577 6.991861 26 H 3.608008 4.103752 3.356317 2.601459 4.729098 27 H 2.133522 6.236403 6.246565 4.967400 2.713232 28 H 2.161268 5.803452 5.293153 3.300373 2.838983 29 H 4.187665 2.074705 3.353157 5.112328 5.688236 30 H 5.830537 3.178025 4.508932 6.945480 7.200940 31 H 5.596583 2.746257 2.064096 4.062412 6.890622 32 H 5.999089 5.075498 3.055276 2.067533 6.888815 33 H 6.242124 5.039448 2.607472 2.094620 7.145091 34 H 1.101190 6.106530 6.889697 6.091698 2.158632 35 H 6.243030 0.976686 3.448957 6.754911 7.758775 36 H 7.000638 2.139094 0.977421 5.213865 8.373896 37 H 5.692899 6.630585 4.578638 0.965751 6.165941 38 H 2.162041 7.951216 7.720568 5.061079 1.099860 39 H 2.825287 8.573223 9.247071 7.613922 2.137480 40 H 3.220562 9.239517 9.347600 7.052394 1.913634 41 H 2.586960 6.552277 7.555910 6.823355 3.233772 42 H 3.333788 8.324474 8.382879 6.027415 2.854059 43 H 4.441999 10.375421 10.656339 8.205713 3.202997 44 H 3.787154 5.774767 6.521131 6.039205 4.648531 45 H 4.648697 8.926364 9.556638 7.961629 4.450160 16 17 18 19 20 16 O 0.000000 17 C 2.846979 0.000000 18 O 3.658051 2.412428 0.000000 19 C 1.422423 2.495552 4.129761 0.000000 20 C 2.425484 1.522564 3.768650 1.532417 0.000000 21 O 4.091995 1.430988 2.825629 3.772952 2.456412 22 O 2.300617 3.704184 5.476359 1.399101 2.366404 23 O 3.683463 2.384045 4.773731 2.449544 1.421991 24 H 4.745321 6.528916 5.198890 6.062551 6.931932 25 H 5.796775 8.168664 7.307788 7.000923 8.199693 26 H 2.979801 5.645459 5.700936 4.201031 5.232588 27 H 3.341449 4.161373 2.575737 4.494577 4.920562 28 H 2.625320 4.204332 3.445170 3.999231 4.499691 29 H 3.728482 6.410311 6.448701 4.577529 6.010537 30 H 6.215224 8.252202 7.281303 7.205330 8.437094 31 H 4.800142 7.636886 7.856217 5.706400 6.990964 32 H 5.277686 7.778735 7.875665 6.353378 7.221516 33 H 5.908070 8.295016 7.861080 7.186920 8.040230 34 H 2.082436 2.798564 2.619564 2.596942 3.272681 35 H 6.051349 8.568072 8.257985 6.861186 8.307017 36 H 6.584296 9.342021 9.054475 7.630702 8.947840 37 H 5.521436 7.355182 6.834397 6.805125 7.272695 38 H 2.703079 2.133914 2.079438 3.323794 2.846240 39 H 3.327137 1.100180 2.553249 2.811724 2.148715 40 H 4.319949 2.492053 0.971568 4.632348 3.953504 41 H 2.064095 2.778328 4.226279 1.104043 2.175008 42 H 2.674153 2.152502 4.176696 2.137242 1.100159 43 H 4.658906 1.947252 3.659434 4.057078 2.618333 44 H 2.462748 4.408948 5.916501 1.927773 3.215184 45 H 3.877763 3.217082 5.582869 2.549503 1.933168 21 22 23 24 25 21 O 0.000000 22 O 4.802592 0.000000 23 O 2.943964 2.869958 0.000000 24 H 7.504090 6.843940 8.224016 0.000000 25 H 9.317267 7.398230 9.399608 2.440555 0.000000 26 H 6.678756 4.294993 6.493922 3.679966 3.887415 27 H 5.000376 5.628061 6.195506 2.627902 4.827895 28 H 5.026521 4.819336 5.904072 2.926494 4.650291 29 H 7.732396 4.685385 7.006463 3.796711 3.058372 30 H 9.486395 7.778353 9.479427 3.091804 2.107262 31 H 8.786831 5.382789 8.048028 4.891874 3.745490 32 H 8.607417 6.092642 8.433723 5.316047 4.915212 33 H 9.102367 7.222903 9.361428 4.407977 4.034882 34 H 4.107156 3.873005 4.283822 4.291706 5.737091 35 H 9.908703 6.988420 9.238490 4.470134 2.602072 36 H 10.516716 7.531883 10.061633 4.775269 2.674908 37 H 7.877584 7.019882 8.646979 4.671469 5.343826 38 H 2.497442 4.382759 4.144483 5.304563 7.156515 39 H 2.074833 4.082630 2.557950 6.741728 8.351108 40 H 2.374439 5.937347 4.823165 6.066414 8.221187 41 H 4.152576 2.066066 2.688913 6.151672 7.033274 42 H 2.643897 2.556912 2.081199 7.119100 8.376924 43 H 0.970922 4.956221 2.598158 8.354650 10.084153 44 H 5.612323 0.971961 3.746480 6.544316 6.806889 45 H 3.820877 2.458992 0.972145 8.572309 9.528712 26 27 28 29 30 26 H 0.000000 27 H 4.012606 0.000000 28 H 2.572622 1.789374 0.000000 29 H 2.635778 4.656021 4.134078 0.000000 30 H 5.226811 5.033304 5.500249 3.541754 0.000000 31 H 2.354086 6.011755 4.835663 2.432100 5.184986 32 H 2.516068 6.154731 4.547298 4.482162 6.781513 33 H 3.042537 5.777664 4.421246 4.752731 6.077282 34 H 4.281133 2.478716 3.048957 4.187727 5.514649 35 H 4.683240 6.176099 6.026634 2.414655 2.462569 36 H 4.035523 6.776734 5.980918 3.376898 4.271824 37 H 3.384079 5.167689 3.661465 5.758432 7.156526 38 H 4.548085 3.007504 2.617741 6.000662 7.659525 39 H 6.216107 4.393383 4.789338 6.557720 8.154282 40 H 6.433516 3.443136 4.152322 7.348746 8.241504 41 H 4.774750 4.624707 4.507564 4.560584 6.914491 42 H 5.059178 5.187971 4.434638 6.282216 8.872004 43 H 7.377958 5.872310 5.899694 8.307923 10.178856 44 H 3.930511 5.684127 4.867829 3.942028 7.174255 45 H 6.478874 6.745880 6.270217 6.947677 9.685119 31 32 33 34 35 31 H 0.000000 32 H 2.584777 0.000000 33 H 3.309997 1.773946 0.000000 34 H 5.990097 6.768815 6.963455 0.000000 35 H 3.651133 5.896164 5.703760 6.030422 0.000000 36 H 2.386040 3.917681 3.577759 7.236761 2.869368 37 H 4.760350 2.719761 2.135749 6.623566 7.199831 38 H 6.831286 6.426502 6.705502 3.069179 8.144563 39 H 8.072835 8.499760 8.956466 2.660140 8.563401 40 H 8.649212 8.493777 8.520239 3.493562 9.212396 41 H 6.084168 7.073356 7.798159 2.317097 6.646076 42 H 6.889129 6.761404 7.673283 3.969848 8.659243 43 H 9.387455 9.300635 9.904487 4.700119 10.498778 44 H 4.670061 5.725633 6.858707 3.964148 6.175296 45 H 7.820512 8.275243 9.355983 4.790184 9.193163 36 37 38 39 40 36 H 0.000000 37 H 5.550960 0.000000 38 H 8.383876 5.472549 0.000000 39 H 9.663950 8.168801 3.026536 0.000000 40 H 9.924397 7.308784 2.281101 2.708856 0.000000 41 H 7.827469 7.576482 3.954759 2.646009 4.799499 42 H 8.947659 6.741251 2.720766 3.054581 4.266451 43 H 11.201071 8.724604 3.416734 2.298435 3.195002 44 H 6.785021 6.943180 4.926428 4.691398 6.492576 45 H 9.936394 8.766091 4.753703 3.439072 5.695878 41 42 43 44 45 41 H 0.000000 42 H 3.061614 0.000000 43 H 4.350233 2.885683 0.000000 44 H 2.303445 3.449603 5.822815 0.000000 45 H 2.863258 2.331841 3.488666 3.328907 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969284 -0.533288 -1.385751 2 8 0 2.263827 0.840468 -1.198571 3 8 0 0.702238 -0.907302 -0.917128 4 6 0 3.012162 -1.369755 -0.634523 5 6 0 2.299425 1.284920 0.170901 6 6 0 -0.391068 -0.183894 -1.486313 7 6 0 2.985485 -1.021644 0.856761 8 8 0 2.814110 -2.782942 -0.784347 9 6 0 3.267283 0.466361 1.043667 10 6 0 2.649816 2.764439 0.119480 11 6 0 -1.621518 -0.519126 -0.670193 12 8 0 4.006093 -1.765040 1.527903 13 8 0 4.622395 0.749576 0.722985 14 8 0 1.612029 3.491491 -0.532639 15 6 0 -2.900932 0.063516 -1.266534 16 8 0 -1.442918 0.001288 0.660427 17 6 0 -4.098292 -0.189401 -0.348492 18 8 0 -3.140132 -0.539645 -2.534599 19 6 0 -2.482252 -0.409576 1.540349 20 6 0 -3.820751 0.192128 1.099130 21 8 0 -5.177967 0.559636 -0.915035 22 8 0 -2.210364 0.064361 2.828349 23 8 0 -4.902477 -0.276823 1.894122 24 1 0 2.056165 -0.690371 -2.469445 25 1 0 3.991393 -1.089430 -1.036982 26 1 0 1.295180 1.175785 0.609598 27 1 0 -0.564649 -0.505209 -2.523500 28 1 0 -0.193210 0.892291 -1.469514 29 1 0 2.005955 -1.271614 1.282174 30 1 0 3.551610 -3.132857 -1.304474 31 1 0 3.076447 0.757066 2.090640 32 1 0 2.770319 3.142732 1.144092 33 1 0 3.609453 2.875841 -0.395878 34 1 0 -1.706567 -1.616078 -0.624546 35 1 0 3.994110 -2.624475 1.064067 36 1 0 5.125247 0.011918 1.120919 37 1 0 1.967689 3.845985 -1.357572 38 1 0 -2.796288 1.152854 -1.376464 39 1 0 -4.333296 -1.263122 -0.396371 40 1 0 -3.974411 -0.144114 -2.837052 41 1 0 -2.541294 -1.512023 1.534469 42 1 0 -3.731073 1.285983 1.175206 43 1 0 -5.968182 0.352401 -0.390341 44 1 0 -1.356161 -0.310116 3.101867 45 1 0 -4.664963 -0.082076 2.816470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4039357 0.1290287 0.1281877 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2279.5689788457 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87564649 A.U. after 14 cycles Convg = 0.3686D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005632241 RMS 0.001114881 Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.40D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00061 0.00248 0.00271 0.00441 0.00491 Eigenvalues --- 0.00530 0.00623 0.00680 0.00843 0.01151 Eigenvalues --- 0.01284 0.01317 0.01328 0.01340 0.01372 Eigenvalues --- 0.01378 0.01640 0.02120 0.02822 0.02970 Eigenvalues --- 0.03173 0.03274 0.04279 0.04416 0.04564 Eigenvalues --- 0.04657 0.04723 0.04788 0.04847 0.04981 Eigenvalues --- 0.05140 0.05211 0.05345 0.05492 0.05562 Eigenvalues --- 0.05691 0.05747 0.05912 0.05943 0.06146 Eigenvalues --- 0.06308 0.06529 0.06711 0.06805 0.06947 Eigenvalues --- 0.07187 0.07377 0.07697 0.07899 0.08291 Eigenvalues --- 0.09006 0.09398 0.10423 0.11050 0.11223 Eigenvalues --- 0.11407 0.11878 0.12626 0.13574 0.13829 Eigenvalues --- 0.14235 0.14780 0.15453 0.15935 0.16002 Eigenvalues --- 0.16027 0.16099 0.16220 0.16434 0.16701 Eigenvalues --- 0.16932 0.17166 0.17861 0.18573 0.18741 Eigenvalues --- 0.19307 0.19905 0.19964 0.20187 0.21276 Eigenvalues --- 0.22659 0.24870 0.25788 0.26575 0.26770 Eigenvalues --- 0.26909 0.27177 0.27671 0.27861 0.28372 Eigenvalues --- 0.29703 0.30353 0.31970 0.34110 0.34188 Eigenvalues --- 0.34224 0.34244 0.34303 0.34330 0.34366 Eigenvalues --- 0.34376 0.34392 0.34419 0.34489 0.34601 Eigenvalues --- 0.34704 0.35887 0.37470 0.37679 0.38030 Eigenvalues --- 0.39003 0.39753 0.40627 0.40935 0.41269 Eigenvalues --- 0.41431 0.41512 0.41676 0.42516 0.42762 Eigenvalues --- 0.48971 0.51104 0.51207 0.51311 0.51398 Eigenvalues --- 0.51412 0.51471 0.51522 0.846701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91695 0.08305 Cosine: 1.000 > 0.970 Length: 0.991 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.08061064 RMS(Int)= 0.02518612 Iteration 2 RMS(Cart)= 0.02167889 RMS(Int)= 0.00412906 Iteration 3 RMS(Cart)= 0.00404676 RMS(Int)= 0.00009288 Iteration 4 RMS(Cart)= 0.00008339 RMS(Int)= 0.00003330 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67848 -0.00218 -0.00039 0.00534 0.00496 2.68344 R2 2.64892 -0.00138 -0.00008 0.00124 0.00116 2.65008 R3 2.89789 -0.00043 -0.00000 0.00238 0.00235 2.90024 R4 2.07579 0.00095 0.00013 0.00016 0.00029 2.07608 R5 2.72164 -0.00064 0.00002 0.00045 0.00048 2.72211 R6 2.70079 -0.00135 -0.00001 -0.00179 -0.00180 2.69900 R7 2.89432 -0.00142 -0.00013 -0.00580 -0.00593 2.88839 R8 2.71146 -0.00066 -0.00047 0.00374 0.00327 2.71472 R9 2.06962 0.00031 0.00021 -0.00240 -0.00218 2.06743 R10 2.90828 -0.00250 -0.00015 -0.00350 -0.00362 2.90466 R11 2.87487 0.00074 -0.00004 0.00068 0.00064 2.87550 R12 2.08117 -0.00135 -0.00007 -0.00086 -0.00092 2.08024 R13 2.86120 0.00164 0.00016 0.00004 0.00020 2.86140 R14 2.07795 -0.00061 -0.00006 0.00040 0.00034 2.07829 R15 2.06802 0.00098 0.00001 0.00265 0.00266 2.07068 R16 2.88362 0.00203 0.00026 -0.00179 -0.00155 2.88207 R17 2.70218 0.00124 0.00004 -0.00250 -0.00246 2.69972 R18 2.07263 0.00042 0.00005 0.00036 0.00041 2.07303 R19 1.82912 -0.00038 0.00009 -0.00167 -0.00158 1.82753 R20 2.68539 0.00038 -0.00017 0.00420 0.00403 2.68942 R21 2.08477 0.00029 0.00006 -0.00076 -0.00070 2.08407 R22 2.69302 -0.00028 -0.00023 0.00319 0.00296 2.69598 R23 2.07651 -0.00043 0.00021 -0.00434 -0.00413 2.07238 R24 2.06915 0.00025 0.00017 -0.00179 -0.00162 2.06753 R25 2.88578 0.00231 0.00039 0.00197 0.00236 2.88813 R26 2.72099 -0.00441 -0.00024 -0.00422 -0.00443 2.71657 R27 2.08095 0.00043 0.00007 -0.00034 -0.00027 2.08068 R28 1.84567 -0.00247 -0.00007 -0.00346 -0.00353 1.84214 R29 1.84706 -0.00288 -0.00004 -0.00371 -0.00375 1.84330 R30 1.82500 0.00001 0.00016 -0.00220 -0.00204 1.82297 R31 2.89100 0.00100 0.00020 0.00406 0.00427 2.89527 R32 2.69179 -0.00048 0.00037 -0.00565 -0.00528 2.68651 R33 2.07843 0.00103 -0.00002 0.00126 0.00125 2.07968 R34 2.68799 -0.00331 -0.00018 -0.00402 -0.00421 2.68378 R35 2.87723 -0.00071 -0.00003 -0.00011 -0.00017 2.87706 R36 2.70418 -0.00201 -0.00020 -0.00203 -0.00223 2.70195 R37 2.07904 0.00080 -0.00002 0.00178 0.00176 2.08080 R38 1.83600 0.00061 -0.00004 -0.00027 -0.00031 1.83569 R39 2.89585 -0.00241 0.00007 -0.00749 -0.00742 2.88843 R40 2.64392 -0.00167 -0.00012 -0.00083 -0.00095 2.64297 R41 2.08634 0.00110 0.00006 0.00144 0.00150 2.08783 R42 2.68717 0.00035 -0.00027 0.00229 0.00202 2.68919 R43 2.07900 0.00020 0.00006 -0.00010 -0.00003 2.07896 R44 1.83478 0.00002 -0.00010 -0.00003 -0.00013 1.83465 R45 1.83674 -0.00096 -0.00004 -0.00077 -0.00082 1.83592 R46 1.83709 -0.00070 -0.00002 -0.00063 -0.00065 1.83644 A1 1.98482 -0.00114 -0.00014 0.00373 0.00363 1.98845 A2 1.89933 0.00004 0.00002 -0.00135 -0.00142 1.89791 A3 1.82601 -0.00034 -0.00028 0.00380 0.00352 1.82953 A4 1.88116 0.00154 0.00038 -0.00481 -0.00442 1.87674 A5 1.94245 -0.00060 -0.00016 -0.00688 -0.00704 1.93541 A6 1.92997 0.00049 0.00018 0.00609 0.00629 1.93626 A7 2.01507 -0.00030 -0.00014 -0.00627 -0.00641 2.00867 A8 2.00785 -0.00323 -0.00052 0.00564 0.00512 2.01297 A9 1.91895 0.00076 0.00001 -0.00919 -0.00923 1.90972 A10 1.97383 0.00079 0.00112 -0.01471 -0.01350 1.96033 A11 1.86337 -0.00131 -0.00012 0.00491 0.00479 1.86817 A12 1.89982 -0.00148 -0.00126 0.01190 0.01053 1.91035 A13 1.89147 0.00016 -0.00009 -0.00062 -0.00072 1.89075 A14 1.91467 0.00111 0.00034 0.00797 0.00829 1.92296 A15 1.97213 -0.00007 -0.00030 -0.00403 -0.00431 1.96782 A16 1.84801 0.00050 0.00038 -0.00497 -0.00458 1.84343 A17 1.90250 -0.00025 0.00015 -0.00066 -0.00053 1.90197 A18 1.97315 -0.00060 -0.00039 0.00836 0.00797 1.98112 A19 1.87010 0.00033 0.00007 0.00423 0.00429 1.87439 A20 1.89638 0.00009 0.00012 -0.00328 -0.00319 1.89319 A21 1.87019 0.00217 0.00047 -0.00864 -0.00817 1.86202 A22 1.92677 -0.00082 -0.00010 0.00142 0.00133 1.92810 A23 1.93193 -0.00063 -0.00034 0.00539 0.00503 1.93697 A24 1.89172 0.00069 0.00003 0.01200 0.01205 1.90377 A25 1.93520 -0.00129 -0.00017 -0.00378 -0.00394 1.93125 A26 1.90750 -0.00007 0.00011 -0.00618 -0.00606 1.90144 A27 1.91524 -0.00130 0.00014 -0.00620 -0.00608 1.90916 A28 1.90329 0.00262 0.00033 0.01099 0.01129 1.91458 A29 1.91922 -0.00063 -0.00035 -0.00468 -0.00506 1.91416 A30 1.89406 -0.00078 -0.00023 -0.00715 -0.00731 1.88675 A31 1.91736 0.00012 -0.00001 -0.00048 -0.00054 1.91682 A32 1.91442 -0.00003 0.00012 0.00760 0.00772 1.92214 A33 1.88283 0.00060 0.00034 -0.00172 -0.00138 1.88145 A34 1.91034 0.00089 -0.00001 0.00382 0.00374 1.91408 A35 1.94521 -0.00231 -0.00021 -0.01270 -0.01287 1.93234 A36 1.86424 0.00059 0.00033 0.00473 0.00508 1.86932 A37 1.92070 0.00068 -0.00006 -0.00024 -0.00030 1.92040 A38 1.91904 -0.00155 -0.00038 -0.00511 -0.00548 1.91356 A39 1.90350 0.00167 0.00034 0.00960 0.00995 1.91345 A40 1.92187 -0.00010 -0.00101 0.01247 0.01145 1.93332 A41 1.90556 0.00061 -0.00052 0.01046 0.00998 1.91555 A42 1.89306 -0.00016 0.00016 -0.00008 0.00004 1.89310 A43 1.90806 -0.00101 0.00107 -0.02283 -0.02178 1.88628 A44 1.95083 0.00084 0.00018 0.00279 0.00291 1.95374 A45 1.88361 -0.00017 0.00011 -0.00265 -0.00257 1.88104 A46 1.96698 0.00007 0.00002 0.00419 0.00420 1.97118 A47 1.89367 -0.00113 0.00018 -0.01789 -0.01770 1.87597 A48 1.88143 0.00111 -0.00001 0.00854 0.00854 1.88997 A49 1.90381 0.00006 -0.00015 0.00196 0.00176 1.90558 A50 1.90874 -0.00074 0.00005 -0.00320 -0.00319 1.90555 A51 1.90849 0.00066 -0.00009 0.00656 0.00653 1.91501 A52 1.79857 0.00563 0.00096 0.00703 0.00799 1.80657 A53 1.82173 0.00046 -0.00013 0.01054 0.01041 1.83214 A54 1.88595 -0.00045 -0.00035 0.00280 0.00244 1.88839 A55 1.93725 -0.00062 0.00036 -0.00792 -0.00753 1.92973 A56 1.90368 -0.00092 0.00049 -0.01519 -0.01463 1.88905 A57 1.91475 -0.00071 -0.00044 -0.00506 -0.00550 1.90925 A58 1.91004 0.00163 -0.00032 0.01356 0.01311 1.92315 A59 1.87358 0.00052 -0.00005 0.01142 0.01131 1.88490 A60 1.92452 0.00014 -0.00005 0.00374 0.00348 1.92799 A61 1.95696 0.00062 -0.00010 0.00576 0.00565 1.96261 A62 1.96758 -0.00182 -0.00043 -0.00364 -0.00417 1.96342 A63 1.84045 0.00200 0.00141 0.00411 0.00553 1.84598 A64 1.87802 0.00102 0.00052 -0.00652 -0.00602 1.87200 A65 1.96361 -0.00084 -0.00124 0.00507 0.00388 1.96749 A66 1.90167 -0.00022 -0.00012 -0.00661 -0.00680 1.89487 A67 1.90970 0.00000 -0.00004 0.00779 0.00777 1.91748 A68 1.82238 0.00373 0.00114 -0.00038 0.00077 1.82315 A69 1.92483 0.00075 0.00067 -0.01343 -0.01281 1.91203 A70 1.90673 -0.00028 -0.00018 0.00277 0.00259 1.90931 A71 1.90097 0.00021 0.00003 0.00358 0.00356 1.90454 A72 1.87737 -0.00113 -0.00037 0.00241 0.00205 1.87942 A73 1.92180 -0.00063 -0.00034 -0.00110 -0.00145 1.92035 A74 1.93216 0.00109 0.00021 0.00562 0.00582 1.93798 A75 1.91195 0.00057 -0.00036 0.00028 -0.00016 1.91179 A76 1.88625 -0.00108 0.00068 -0.00996 -0.00922 1.87703 A77 1.90684 -0.00006 0.00005 0.00021 0.00028 1.90712 A78 1.95410 -0.00024 -0.00062 0.00458 0.00395 1.95805 A79 1.87475 0.00008 -0.00003 0.00032 0.00032 1.87507 A80 1.92970 0.00075 0.00027 0.00462 0.00486 1.93455 A81 1.86334 0.00027 -0.00033 0.01174 0.01141 1.87476 A82 1.87479 0.00088 0.00012 0.00287 0.00299 1.87779 A83 1.85304 0.00108 -0.00026 0.00649 0.00623 1.85927 D1 1.08480 0.00049 -0.00027 -0.01505 -0.01531 1.06948 D2 -1.01217 -0.00075 -0.00067 -0.01041 -0.01105 -1.02322 D3 -3.07536 -0.00115 -0.00074 -0.01883 -0.01953 -3.09489 D4 0.99836 0.00006 -0.00257 0.10971 0.10717 1.10554 D5 3.10556 0.00046 -0.00237 0.10699 0.10457 -3.07305 D6 -1.05858 0.00169 -0.00200 0.10716 0.10518 -0.95340 D7 1.03356 0.00081 -0.00012 0.01877 0.01863 1.05219 D8 -3.12208 -0.00000 -0.00097 0.01723 0.01632 -3.10575 D9 -1.01469 0.00096 0.00005 0.02157 0.02166 -0.99304 D10 -1.12641 0.00123 -0.00019 0.01805 0.01782 -1.10860 D11 1.00113 0.00041 -0.00104 0.01651 0.01551 1.01664 D12 3.10851 0.00138 -0.00002 0.02085 0.02084 3.12936 D13 3.02998 0.00069 -0.00035 0.02588 0.02549 3.05547 D14 -1.12566 -0.00013 -0.00120 0.02434 0.02319 -1.10248 D15 0.98172 0.00084 -0.00018 0.02868 0.02852 1.01024 D16 0.95833 0.00084 0.00089 -0.00077 0.00011 0.95844 D17 3.12717 0.00039 0.00048 0.00368 0.00417 3.13134 D18 -1.11876 0.00064 0.00089 -0.00310 -0.00221 -1.12097 D19 -2.94494 0.00083 0.00130 -0.09273 -0.09142 -3.03636 D20 1.28158 -0.00081 0.00105 -0.10285 -0.10180 1.17978 D21 -0.83281 0.00024 0.00120 -0.09959 -0.09840 -0.93120 D22 -1.02206 0.00133 0.00062 -0.01511 -0.01446 -1.03653 D23 -3.09456 0.00147 0.00062 -0.00933 -0.00869 -3.10325 D24 1.08886 0.00026 0.00048 -0.02264 -0.02214 1.06672 D25 3.09012 0.00084 0.00006 0.00139 0.00149 3.09162 D26 1.01762 0.00098 0.00006 0.00716 0.00726 1.02489 D27 -1.08214 -0.00023 -0.00008 -0.00615 -0.00618 -1.08832 D28 1.00863 0.00027 0.00043 -0.01464 -0.01420 0.99443 D29 -1.06387 0.00041 0.00043 -0.00886 -0.00842 -1.07229 D30 3.11955 -0.00081 0.00029 -0.02217 -0.02187 3.09768 D31 1.95940 -0.00203 -0.01707 0.13510 0.11805 2.07745 D32 -2.18554 -0.00161 -0.01722 0.12199 0.10469 -2.08085 D33 -0.11859 -0.00165 -0.01788 0.13292 0.11510 -0.00348 D34 -0.88145 -0.00006 -0.00034 -0.00359 -0.00392 -0.88537 D35 1.24727 -0.00012 -0.00056 -0.00968 -0.01023 1.23704 D36 -2.95839 0.00097 -0.00007 -0.00227 -0.00234 -2.96073 D37 -2.98012 -0.00022 -0.00033 -0.00026 -0.00057 -2.98070 D38 -0.85140 -0.00029 -0.00055 -0.00636 -0.00688 -0.85829 D39 1.22612 0.00080 -0.00006 0.00106 0.00101 1.22713 D40 1.21430 -0.00019 -0.00029 -0.00400 -0.00431 1.20999 D41 -2.94017 -0.00026 -0.00051 -0.01010 -0.01062 -2.95079 D42 -0.86264 0.00083 -0.00002 -0.00269 -0.00272 -0.86537 D43 1.12454 0.00090 0.00421 -0.06365 -0.05943 1.06511 D44 -3.06365 -0.00003 0.00458 -0.07752 -0.07293 -3.13658 D45 -1.01525 0.00002 0.00452 -0.07492 -0.07040 -1.08564 D46 -2.99045 0.00078 0.00385 -0.06693 -0.06307 -3.05352 D47 -0.89545 -0.00014 0.00423 -0.08081 -0.07657 -0.97203 D48 1.15295 -0.00009 0.00416 -0.07820 -0.07404 1.07891 D49 -0.91685 0.00088 0.00378 -0.05867 -0.05489 -0.97174 D50 1.17815 -0.00005 0.00416 -0.07254 -0.06839 1.10976 D51 -3.05663 0.00000 0.00409 -0.06994 -0.06586 -3.12249 D52 -3.02714 -0.00021 -0.00211 -0.01472 -0.01683 -3.04397 D53 1.14587 0.00044 -0.00206 -0.00755 -0.00960 1.13627 D54 -0.91913 -0.00034 -0.00204 -0.01032 -0.01233 -0.93146 D55 -0.94774 0.00039 -0.00196 -0.01135 -0.01332 -0.96107 D56 -3.05792 0.00104 -0.00191 -0.00419 -0.00610 -3.06401 D57 1.16026 0.00026 -0.00189 -0.00695 -0.00882 1.15144 D58 1.14598 -0.00004 -0.00190 -0.01364 -0.01557 1.13041 D59 -0.96420 0.00061 -0.00185 -0.00648 -0.00834 -0.97254 D60 -3.02920 -0.00017 -0.00183 -0.00925 -0.01107 -3.04027 D61 0.92690 -0.00111 -0.00023 0.01222 0.01200 0.93890 D62 -1.21646 0.00075 0.00008 0.02573 0.02581 -1.19066 D63 2.96961 -0.00076 -0.00006 0.01722 0.01716 2.98676 D64 3.00509 0.00085 0.00011 0.01765 0.01780 3.02289 D65 0.86172 0.00271 0.00042 0.03117 0.03160 0.89333 D66 -1.23539 0.00120 0.00029 0.02266 0.02295 -1.21244 D67 -1.18515 0.00042 0.00012 0.02227 0.02243 -1.16272 D68 2.95468 0.00228 0.00043 0.03578 0.03623 2.99091 D69 0.85756 0.00077 0.00029 0.02728 0.02758 0.88514 D70 -0.64487 -0.00215 0.00071 -0.09043 -0.08979 -0.73465 D71 -2.73056 -0.00165 0.00048 -0.08514 -0.08465 -2.81521 D72 1.45784 -0.00132 0.00056 -0.08472 -0.08411 1.37373 D73 -2.85586 0.00026 0.00239 -0.02662 -0.02424 -2.88011 D74 -0.73315 0.00031 0.00220 -0.03047 -0.02828 -0.76142 D75 1.37334 -0.00013 0.00191 -0.03086 -0.02893 1.34441 D76 -1.99085 0.00120 -0.02818 0.45750 0.42925 -1.56160 D77 2.19885 0.00115 -0.02758 0.45121 0.42370 2.62255 D78 0.11455 0.00149 -0.02855 0.46774 0.43918 0.55373 D79 -3.05211 0.00107 -0.00026 0.02454 0.02429 -3.02782 D80 1.12527 0.00004 -0.00042 0.02258 0.02215 1.14742 D81 -0.98438 0.00088 -0.00038 0.03058 0.03018 -0.95420 D82 -0.94774 -0.00026 -0.00012 0.00600 0.00588 -0.94186 D83 -3.05354 -0.00129 -0.00027 0.00404 0.00373 -3.04981 D84 1.11999 -0.00045 -0.00024 0.01205 0.01177 1.13175 D85 1.13876 0.00013 -0.00030 0.01325 0.01297 1.15173 D86 -0.96704 -0.00090 -0.00045 0.01129 0.01082 -0.95622 D87 -3.07670 -0.00006 -0.00042 0.01929 0.01885 -3.05784 D88 -3.01709 -0.00087 -0.00070 -0.00211 -0.00280 -3.01989 D89 1.11735 -0.00029 -0.00075 0.00282 0.00203 1.11938 D90 -0.96931 0.00018 -0.00066 0.00163 0.00094 -0.96837 D91 0.85219 0.00010 0.00057 0.00507 0.00559 0.85778 D92 3.00105 -0.00067 -0.00029 0.01196 0.01165 3.01271 D93 -1.24507 0.00080 0.00063 0.01988 0.02047 -1.22459 D94 2.95423 -0.00037 0.00120 -0.01003 -0.00892 2.94531 D95 -1.18009 -0.00115 0.00035 -0.00315 -0.00286 -1.18296 D96 0.85697 0.00032 0.00126 0.00478 0.00596 0.86293 D97 -1.24024 0.00101 0.00092 0.00873 0.00968 -1.23056 D98 0.90862 0.00024 0.00007 0.01562 0.01574 0.92436 D99 2.94569 0.00171 0.00099 0.02354 0.02456 2.97025 D100 3.11283 -0.00037 0.00988 -0.08531 -0.07547 3.03736 D101 0.99043 -0.00004 0.00933 -0.07449 -0.06510 0.92533 D102 -1.06669 -0.00174 0.00962 -0.09885 -0.08925 -1.15594 D103 -1.13972 -0.00025 0.00014 -0.00853 -0.00837 -1.14809 D104 3.08355 0.00086 0.00031 -0.00519 -0.00487 3.07868 D105 0.97113 -0.00043 0.00015 -0.01595 -0.01582 0.95531 D106 -0.84754 -0.00075 -0.00029 -0.02253 -0.02285 -0.87039 D107 -2.98087 -0.00013 0.00026 -0.02208 -0.02184 -3.00271 D108 1.20173 -0.00036 -0.00050 -0.02186 -0.02239 1.17933 D109 -2.92616 -0.00146 -0.00092 -0.02888 -0.02981 -2.95597 D110 1.22370 -0.00084 -0.00037 -0.02843 -0.02880 1.19490 D111 -0.87689 -0.00106 -0.00114 -0.02820 -0.02936 -0.90624 D112 1.23606 -0.00076 0.00001 -0.03747 -0.03745 1.19861 D113 -0.89727 -0.00014 0.00057 -0.03701 -0.03644 -0.93371 D114 -2.99786 -0.00037 -0.00020 -0.03679 -0.03700 -3.03486 D115 3.05877 0.00149 -0.03142 0.21218 0.18078 -3.04364 D116 -1.07303 0.00009 -0.03176 0.21350 0.18173 -0.89129 D117 1.04336 -0.00074 -0.03276 0.21392 0.18115 1.22451 D118 0.97151 0.00085 0.00037 0.01755 0.01790 0.98941 D119 3.06377 -0.00027 0.00059 0.00818 0.00875 3.07252 D120 -1.09777 0.00056 0.00052 0.01695 0.01747 -1.08030 D121 3.04939 0.00026 0.00030 0.01471 0.01501 3.06440 D122 -1.14154 -0.00086 0.00052 0.00535 0.00586 -1.13567 D123 0.98011 -0.00003 0.00045 0.01412 0.01458 0.99469 D124 -1.12685 0.00052 0.00013 0.02239 0.02250 -1.10435 D125 0.96541 -0.00060 0.00035 0.01302 0.01335 0.97876 D126 3.08705 0.00023 0.00028 0.02179 0.02207 3.10912 D127 -1.04071 -0.00048 -0.00116 0.00429 0.00311 -1.03760 D128 -3.13015 -0.00056 -0.00163 0.01744 0.01582 -3.11432 D129 1.05263 0.00027 -0.00111 0.01396 0.01286 1.06549 D130 3.06556 0.00045 -0.00043 0.01772 0.01726 3.08282 D131 0.95832 0.00061 -0.00005 0.02113 0.02114 0.97946 D132 -1.13140 0.00016 0.00022 0.01456 0.01476 -1.11664 Item Value Threshold Converged? Maximum Force 0.005632 0.002500 NO RMS Force 0.001115 0.001667 YES Maximum Displacement 0.419466 0.010000 NO RMS Displacement 0.083988 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420015 0.000000 3 O 1.402363 2.366120 0.000000 4 C 1.534740 2.402577 2.370342 0.000000 5 C 2.413723 1.440480 2.914740 2.865338 0.000000 6 C 2.391785 2.924570 1.428248 3.702299 3.570873 7 C 2.500295 2.865400 2.867872 1.528471 2.503333 8 O 2.468544 3.685148 2.819099 1.436569 4.213376 9 C 2.919079 2.479902 3.486671 2.491955 1.537081 10 C 3.685698 2.360258 4.278267 4.217834 1.521652 11 C 3.665178 4.229639 2.361048 4.708803 4.521709 12 O 3.761209 4.156733 4.176205 2.418512 3.744893 13 O 3.599696 3.020776 4.532976 2.964158 2.436313 14 O 4.111598 2.783080 4.513245 5.048391 2.427032 15 C 4.916443 5.323201 3.746425 6.115779 5.688174 16 O 4.024662 4.309260 2.779207 4.869420 4.123734 17 C 6.167647 6.592606 4.875138 7.206727 6.736551 18 O 5.220613 5.811865 4.182552 6.443942 6.466802 19 C 5.331530 5.689219 4.021105 6.004381 5.377373 20 C 6.338182 6.610807 5.037906 7.227440 6.423811 21 O 7.261142 7.569375 6.058075 8.423758 7.773160 22 O 5.968327 6.127529 4.797684 6.464148 5.486906 23 O 7.620925 7.960010 6.278873 8.392212 7.702246 24 H 1.098613 2.005414 2.066960 2.183468 3.307974 25 H 2.129860 2.590241 3.296598 1.094039 3.146804 26 H 2.708481 2.077977 2.639778 3.318257 1.100817 27 H 2.737720 3.423106 2.085227 4.076817 4.367999 28 H 2.639099 2.594829 2.088365 4.069301 3.155386 29 H 2.741609 3.253521 2.533265 2.160693 2.793636 30 H 3.080856 4.202295 3.670730 1.961718 4.825106 31 H 3.860640 3.388136 4.156068 3.448502 2.139160 32 H 4.537224 3.324543 4.974821 4.884348 2.155462 33 H 3.934800 2.597812 4.818537 4.295497 2.137087 34 H 3.896132 4.758459 2.531741 4.690832 5.098551 35 H 3.838865 4.526543 4.196883 2.379160 4.372211 36 H 4.062752 3.767863 4.946291 3.072231 3.239746 37 H 4.037256 2.703082 4.615591 5.075023 2.825204 38 H 5.063036 5.179435 4.069862 6.388756 5.502224 39 H 6.399871 7.033697 5.052155 7.302711 7.237991 40 H 6.139686 6.643459 5.121520 7.397842 7.271992 41 H 5.462785 6.067604 4.093340 5.965688 5.856828 42 H 6.492450 6.528919 5.312869 7.479275 6.254558 43 H 8.048921 8.360064 6.796188 9.140520 8.457586 44 H 5.588895 5.776381 4.505410 5.882733 5.029398 45 H 7.882688 8.141925 6.574574 8.553249 7.713196 6 7 8 9 10 6 C 0.000000 7 C 4.210225 0.000000 8 O 4.135720 2.421283 0.000000 9 C 4.549797 1.525125 3.756761 0.000000 10 C 4.629917 3.876510 5.624399 2.558133 0.000000 11 C 1.514185 4.909216 4.913161 5.362288 5.597187 12 O 5.567411 1.428632 2.818604 2.391865 4.933261 13 O 5.595723 2.416273 4.233013 1.423180 2.880908 14 O 4.411218 4.928820 6.382091 3.805953 1.426650 15 C 2.536248 6.391491 6.320948 6.714363 6.532037 16 O 2.380615 4.618663 5.268716 4.875243 5.128564 17 C 3.877489 7.268519 7.309081 7.638815 7.586896 18 O 2.965016 7.009980 6.459096 7.475492 7.351739 19 C 3.674262 5.597991 6.219299 5.950756 6.355324 20 C 4.292391 6.968140 7.455125 7.216351 7.219372 21 O 4.887244 8.553908 8.577184 8.813389 8.452102 22 O 4.670412 5.736741 6.812010 5.903128 6.328008 23 O 5.628019 8.043874 8.495715 8.369856 8.515300 24 H 2.640285 3.465521 2.775464 3.889036 4.360304 25 H 4.501869 2.141268 2.084437 2.679289 4.230116 26 H 3.110567 2.786191 4.471840 2.141521 2.142114 27 H 1.099785 4.895639 4.317158 5.330690 5.361253 28 H 1.095759 4.453832 4.803990 4.416936 3.916780 29 H 3.813361 1.097002 2.692584 2.159698 4.244667 30 H 4.926523 3.040397 0.967088 4.275367 6.134813 31 H 5.139410 2.161682 4.570085 1.102843 2.856583 32 H 5.366718 4.217873 6.262728 2.772947 1.096657 33 H 5.277006 4.127628 5.730725 2.799841 1.094090 34 H 2.133388 4.948874 4.570122 5.691500 6.335938 35 H 5.624307 1.908375 2.255965 3.184453 5.661361 36 H 6.148062 2.411602 4.109687 1.922052 3.830614 37 H 4.442365 5.229981 6.387764 4.210044 1.955883 38 H 2.741864 6.629646 6.812685 6.706197 6.108596 39 H 4.222196 7.415113 7.188355 7.989572 8.239969 40 H 3.851140 7.940190 7.429643 8.344431 8.056575 41 H 3.934928 5.620366 5.924953 6.240004 7.003119 42 H 4.474533 7.169706 7.899973 7.185290 6.834007 43 H 5.708395 9.164981 9.260136 9.435946 9.135723 44 H 4.669533 5.009543 6.231036 5.227175 5.963164 45 H 6.062667 8.033059 8.717899 8.288107 8.480406 11 12 13 14 15 11 C 0.000000 12 O 6.179675 0.000000 13 O 6.593301 2.718452 0.000000 14 O 5.349230 6.138243 4.245261 0.000000 15 C 1.528334 7.691776 7.911511 5.978552 0.000000 16 O 1.437546 5.850764 6.229907 4.986334 2.417866 17 C 2.515597 8.477604 8.938812 7.071080 1.532110 18 O 2.390941 8.275075 8.560071 6.783470 1.421638 19 C 2.375439 6.667102 7.354763 6.230339 2.883373 20 C 2.902302 8.114244 8.589565 6.811681 2.539733 21 O 3.726334 9.811462 10.073761 7.735209 2.362672 22 O 3.595345 6.679084 7.319132 6.321694 4.160033 23 O 4.169564 9.075861 9.772621 8.153725 3.753528 24 H 4.046320 4.586056 4.327847 4.597324 5.100532 25 H 5.656869 2.663400 2.583611 5.151919 6.998348 26 H 3.758841 4.098431 3.352077 2.635523 4.908993 27 H 2.142634 6.190946 6.224184 5.060512 2.735599 28 H 2.159592 5.874344 5.406601 3.461176 2.834376 29 H 4.200178 2.079220 3.356760 5.124314 5.708732 30 H 5.797040 3.130696 4.457103 6.942465 7.158059 31 H 5.713670 2.721682 2.072779 4.103259 7.042949 32 H 6.132044 5.118275 3.127111 2.051553 7.071991 33 H 6.400731 5.012103 2.558347 2.097337 7.361444 34 H 1.101047 6.073463 6.913514 6.253457 2.157272 35 H 6.209146 0.974819 3.490314 6.782599 7.727279 36 H 7.071785 2.167613 0.975434 5.201752 8.466943 37 H 5.562450 6.444552 4.465832 0.964673 6.122877 38 H 2.159599 7.999252 7.852234 5.355122 1.100519 39 H 2.805569 8.526427 9.293318 7.851261 2.135597 40 H 3.209027 9.218977 9.435509 7.367890 1.911626 41 H 2.585974 6.560569 7.631180 7.007903 3.231224 42 H 3.311410 8.378804 8.524055 6.284222 2.840772 43 H 4.439191 10.375173 10.740734 8.447789 3.211899 44 H 3.787166 5.845068 6.638893 6.171948 4.655062 45 H 4.659012 8.996180 9.703124 8.198207 4.454553 16 17 18 19 20 16 O 0.000000 17 C 2.838197 0.000000 18 O 3.646672 2.423176 0.000000 19 C 1.420193 2.492126 4.127269 0.000000 20 C 2.409587 1.522475 3.771988 1.528491 0.000000 21 O 4.092043 1.429810 2.845900 3.773070 2.458545 22 O 2.300496 3.702770 5.475197 1.398600 2.364540 23 O 3.674703 2.376833 4.779110 2.450361 1.423061 24 H 4.708316 6.472091 5.117604 6.021113 6.874465 25 H 5.836228 8.170153 7.263888 7.026093 8.216000 26 H 3.138816 5.818975 5.851438 4.340914 5.386761 27 H 3.334312 4.186773 2.599367 4.499717 4.925447 28 H 2.605512 4.190816 3.445001 3.979040 4.463283 29 H 3.776144 6.427187 6.427337 4.615188 6.041454 30 H 6.214562 8.194119 7.187269 7.181478 8.398412 31 H 4.960384 7.792706 7.959648 5.858555 7.159089 32 H 5.424404 7.965905 8.030590 6.498833 7.395931 33 H 6.068101 8.505382 8.053126 7.336690 8.226619 34 H 2.084971 2.796711 2.595599 2.604715 3.275335 35 H 6.054503 8.511533 8.175389 6.829021 8.269703 36 H 6.707373 9.437416 9.087018 7.744394 9.066664 37 H 5.439858 7.350061 6.746061 6.758255 7.279355 38 H 2.705749 2.144852 2.079972 3.335469 2.848994 39 H 3.297637 1.101111 2.565374 2.784905 2.144303 40 H 4.312485 2.476718 0.971405 4.617136 3.943127 41 H 2.065335 2.762929 4.211281 1.104834 2.171093 42 H 2.648375 2.152619 4.171223 2.134050 1.100141 43 H 4.610924 1.953932 3.738406 4.007650 2.554390 44 H 2.464371 4.407230 5.911126 1.929034 3.213266 45 H 3.882786 3.214737 5.592799 2.566039 1.938130 21 22 23 24 25 21 O 0.000000 22 O 4.807525 0.000000 23 O 2.921655 2.869738 0.000000 24 H 7.455590 6.809807 8.174452 0.000000 25 H 9.333521 7.443952 9.419034 2.461483 0.000000 26 H 6.878541 4.408095 6.642152 3.673605 3.882613 27 H 5.034928 5.623499 6.211441 2.527689 4.767622 28 H 5.025648 4.792456 5.872564 2.925146 4.720815 29 H 7.761273 4.740823 7.044845 3.769960 3.052049 30 H 9.432877 7.775919 9.441385 3.153325 2.112222 31 H 8.976329 5.553677 8.215698 4.888889 3.725668 32 H 8.842041 6.231855 8.604398 5.324041 4.942457 33 H 9.367706 7.357138 9.540434 4.453800 4.024787 34 H 4.103149 3.879312 4.297327 4.231395 5.704161 35 H 9.866959 6.982978 9.193728 4.525297 2.685657 36 H 10.640579 7.677953 10.183313 4.781008 2.655530 37 H 7.953338 7.007331 8.663849 4.298571 5.058199 38 H 2.522779 4.397537 4.142990 5.245146 7.180661 39 H 2.080067 4.057875 2.558385 6.667445 8.309150 40 H 2.378949 5.929809 4.797511 6.011432 8.202504 41 H 4.134399 2.070306 2.694763 6.110960 7.038811 42 H 2.659360 2.562251 2.085530 7.047311 8.398684 43 H 0.970854 4.881195 2.518366 8.306925 10.085674 44 H 5.616419 0.971529 3.751707 6.514651 6.851995 45 H 3.800476 2.473597 0.971802 8.540326 9.574884 26 27 28 29 30 26 H 0.000000 27 H 4.082325 0.000000 28 H 2.704321 1.786808 0.000000 29 H 2.627761 4.614684 4.168958 0.000000 30 H 5.235237 4.978558 5.556509 3.516282 0.000000 31 H 2.361603 6.039783 4.963518 2.435066 5.143135 32 H 2.493779 6.206099 4.669594 4.499442 6.805856 33 H 3.041178 5.870110 4.617494 4.733626 6.080422 34 H 4.401738 2.492585 3.053251 4.175194 5.442992 35 H 4.684204 6.124249 6.090513 2.390338 2.458446 36 H 4.041657 6.756818 6.097735 3.404578 4.225199 37 H 3.217378 4.898493 3.491353 5.529538 6.861396 38 H 4.738596 3.006318 2.594606 6.034650 7.635123 39 H 6.353711 4.417868 4.771455 6.532074 8.050604 40 H 6.623344 3.488174 4.184749 7.339515 8.150551 41 H 4.898780 4.635590 4.497281 4.584453 6.870433 42 H 5.208590 5.167516 4.371870 6.317350 8.839897 43 H 7.507031 5.923393 5.860495 8.308145 10.138609 44 H 4.004923 5.673368 4.842099 3.998067 7.180827 45 H 6.625422 6.766435 6.243789 7.012671 9.677855 31 32 33 34 35 31 H 0.000000 32 H 2.637544 0.000000 33 H 3.271734 1.769827 0.000000 34 H 6.064023 6.869031 7.077484 0.000000 35 H 3.626170 5.953994 5.724474 5.945595 0.000000 36 H 2.390110 3.982842 3.522627 7.260103 2.931062 37 H 4.703090 2.804136 2.202990 6.447760 7.011154 38 H 7.013672 6.637886 6.956793 3.065574 8.146242 39 H 8.172867 8.643597 9.119912 2.638505 8.444815 40 H 8.792204 8.710547 8.781284 3.453206 9.136119 41 H 6.200791 7.194409 7.919222 2.323548 6.578452 42 H 7.079338 6.950834 7.874280 3.960080 8.644928 43 H 9.511456 9.442223 10.091664 4.725597 10.437373 44 H 4.813286 5.821511 6.946820 3.971266 6.173628 45 H 8.007724 8.446666 9.531569 4.818891 9.180524 36 37 38 39 40 36 H 0.000000 37 H 5.430371 0.000000 38 H 8.508759 5.487890 0.000000 39 H 9.700716 8.107813 3.033967 0.000000 40 H 9.993887 7.322361 2.316116 2.678332 0.000000 41 H 7.906312 7.483877 3.957867 2.601312 4.756115 42 H 9.088868 6.790794 2.710623 3.053540 4.267668 43 H 11.280632 8.733734 3.401088 2.380420 3.262055 44 H 6.918606 6.882903 4.937900 4.664551 6.481656 45 H 10.088236 8.798577 4.756618 3.440907 5.676977 41 42 43 44 45 41 H 0.000000 42 H 3.059221 0.000000 43 H 4.321255 2.791252 0.000000 44 H 2.315073 3.449148 5.757383 0.000000 45 H 2.892359 2.335950 3.387566 3.351740 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940633 -0.629564 -1.299926 2 8 0 2.321769 0.737273 -1.245759 3 8 0 0.672817 -0.888413 -0.759315 4 6 0 2.959768 -1.457547 -0.505424 5 6 0 2.413527 1.293701 0.079742 6 6 0 -0.419214 -0.264640 -1.436270 7 6 0 2.974732 -0.986020 0.948419 8 8 0 2.672465 -2.864413 -0.549208 9 6 0 3.349763 0.491457 0.997613 10 6 0 2.844663 2.740331 -0.112111 11 6 0 -1.658641 -0.545665 -0.613104 12 8 0 3.957930 -1.718234 1.682021 13 8 0 4.707210 0.663129 0.606067 14 8 0 1.877414 3.459560 -0.875307 15 6 0 -2.942057 -0.054732 -1.282157 16 8 0 -1.499024 0.122302 0.649782 17 6 0 -4.137721 -0.218747 -0.338310 18 8 0 -3.144527 -0.813868 -2.466966 19 6 0 -2.533045 -0.200153 1.568352 20 6 0 -3.864854 0.342373 1.050437 21 8 0 -5.236766 0.424895 -0.988065 22 8 0 -2.272090 0.415998 2.796498 23 8 0 -4.956752 -0.027493 1.884739 24 1 0 1.971570 -0.887914 -2.367282 25 1 0 3.943388 -1.259511 -0.941538 26 1 0 1.414128 1.285883 0.541195 27 1 0 -0.547915 -0.697511 -2.439059 28 1 0 -0.255961 0.814570 -1.532936 29 1 0 1.983479 -1.133323 1.394663 30 1 0 3.426306 -3.307356 -0.962469 31 1 0 3.207974 0.875968 2.021483 32 1 0 2.941142 3.230874 0.863961 33 1 0 3.829482 2.748158 -0.588666 34 1 0 -1.727491 -1.632739 -0.452371 35 1 0 3.844720 -2.632848 1.364316 36 1 0 5.193395 -0.047914 1.063794 37 1 0 2.104610 3.372140 -1.808760 38 1 0 -2.842823 1.014615 -1.522558 39 1 0 -4.336644 -1.297934 -0.247578 40 1 0 -4.013997 -0.528095 -2.792517 41 1 0 -2.589163 -1.297962 1.679371 42 1 0 -3.773048 1.436908 0.988184 43 1 0 -5.986100 0.413935 -0.370866 44 1 0 -1.413524 0.089026 3.112444 45 1 0 -4.742424 0.290380 2.777722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4055363 0.1267407 0.1255936 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2273.7323933110 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.87817666 A.U. after 12 cycles Convg = 0.4864D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005275269 RMS 0.001202684 Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 9.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00046 0.00234 0.00285 0.00351 0.00495 Eigenvalues --- 0.00524 0.00550 0.00681 0.00843 0.00990 Eigenvalues --- 0.01274 0.01305 0.01334 0.01340 0.01372 Eigenvalues --- 0.01378 0.01432 0.02123 0.02794 0.02947 Eigenvalues --- 0.03228 0.03262 0.04284 0.04422 0.04597 Eigenvalues --- 0.04683 0.04775 0.04813 0.04877 0.04973 Eigenvalues --- 0.05079 0.05187 0.05383 0.05527 0.05579 Eigenvalues --- 0.05709 0.05783 0.05872 0.05900 0.06161 Eigenvalues --- 0.06324 0.06520 0.06712 0.06757 0.06886 Eigenvalues --- 0.07195 0.07484 0.07724 0.07956 0.08377 Eigenvalues --- 0.08992 0.09329 0.10239 0.11013 0.11141 Eigenvalues --- 0.11418 0.11795 0.12569 0.13544 0.13854 Eigenvalues --- 0.14248 0.14723 0.15498 0.15941 0.16005 Eigenvalues --- 0.16030 0.16094 0.16381 0.16519 0.16624 Eigenvalues --- 0.17006 0.17430 0.18250 0.18480 0.19029 Eigenvalues --- 0.19340 0.19914 0.19973 0.20250 0.21055 Eigenvalues --- 0.22521 0.24811 0.25769 0.26623 0.26770 Eigenvalues --- 0.26909 0.27166 0.27709 0.27810 0.28376 Eigenvalues --- 0.28847 0.30121 0.32358 0.34020 0.34186 Eigenvalues --- 0.34229 0.34235 0.34291 0.34332 0.34359 Eigenvalues --- 0.34381 0.34390 0.34402 0.34447 0.34531 Eigenvalues --- 0.34806 0.35733 0.37585 0.37847 0.38106 Eigenvalues --- 0.39269 0.39721 0.40556 0.41154 0.41248 Eigenvalues --- 0.41427 0.41513 0.41676 0.42466 0.44675 Eigenvalues --- 0.48917 0.51031 0.51279 0.51326 0.51393 Eigenvalues --- 0.51453 0.51504 0.52435 0.838991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.91052 -2.15469 1.24417 Cosine: 0.917 > 0.840 Length: 0.864 GDIIS step was calculated using 3 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.10652606 RMS(Int)= 0.03061069 Iteration 2 RMS(Cart)= 0.02188959 RMS(Int)= 0.00917190 Iteration 3 RMS(Cart)= 0.00916250 RMS(Int)= 0.00041630 Iteration 4 RMS(Cart)= 0.00039116 RMS(Int)= 0.00012149 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00012149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68344 -0.00302 -0.00104 0.00255 0.00145 2.68489 R2 2.65008 -0.00286 -0.00015 -0.00320 -0.00335 2.64673 R3 2.90024 -0.00103 0.00163 0.00259 0.00427 2.90451 R4 2.07608 0.00044 0.00172 -0.00058 0.00114 2.07722 R5 2.72211 0.00018 0.00057 0.00036 0.00089 2.72300 R6 2.69900 -0.00179 -0.00134 -0.00332 -0.00466 2.69434 R7 2.88839 0.00044 -0.00560 0.00126 -0.00430 2.88409 R8 2.71472 -0.00186 -0.00314 0.00016 -0.00298 2.71174 R9 2.06743 0.00071 0.00094 -0.00124 -0.00030 2.06713 R10 2.90466 -0.00146 -0.00426 -0.00416 -0.00846 2.89620 R11 2.87550 0.00184 -0.00003 0.00317 0.00314 2.87865 R12 2.08024 -0.00128 -0.00140 -0.00220 -0.00360 2.07664 R13 2.86140 0.00196 0.00198 0.00033 0.00231 2.86370 R14 2.07829 -0.00064 -0.00047 -0.00011 -0.00058 2.07771 R15 2.07068 0.00062 0.00201 0.00177 0.00378 2.07446 R16 2.88207 0.00282 0.00190 0.00478 0.00673 2.88880 R17 2.69972 0.00119 -0.00122 -0.00284 -0.00406 2.69566 R18 2.07303 0.00037 0.00082 0.00074 0.00156 2.07460 R19 1.82753 0.00041 -0.00009 0.00034 0.00025 1.82778 R20 2.68942 -0.00090 0.00090 0.00083 0.00173 2.69115 R21 2.08407 0.00042 0.00018 -0.00083 -0.00065 2.08342 R22 2.69598 -0.00428 -0.00056 -0.00794 -0.00850 2.68747 R23 2.07238 -0.00079 -0.00042 -0.00524 -0.00566 2.06672 R24 2.06753 0.00153 0.00080 0.00261 0.00341 2.07094 R25 2.88813 0.00307 0.00608 0.00231 0.00834 2.89647 R26 2.71657 -0.00278 -0.00585 -0.00334 -0.00902 2.70754 R27 2.08068 0.00026 0.00059 -0.00076 -0.00018 2.08050 R28 1.84214 -0.00119 -0.00328 -0.00141 -0.00469 1.83745 R29 1.84330 -0.00166 -0.00306 -0.00272 -0.00579 1.83752 R30 1.82297 0.00237 0.00044 0.00438 0.00482 1.82778 R31 2.89527 -0.00020 0.00529 -0.00613 -0.00097 2.89430 R32 2.68651 0.00131 0.00055 -0.00772 -0.00717 2.67934 R33 2.07968 0.00063 0.00065 0.00190 0.00255 2.08223 R34 2.68378 -0.00229 -0.00501 0.00107 -0.00381 2.67996 R35 2.87706 -0.00052 -0.00049 0.00172 0.00108 2.87814 R36 2.70195 -0.00371 -0.00384 0.00134 -0.00250 2.69945 R37 2.08080 0.00070 0.00102 -0.00115 -0.00013 2.08066 R38 1.83569 0.00109 -0.00062 0.00110 0.00048 1.83617 R39 2.88843 -0.00081 -0.00439 0.00042 -0.00389 2.88454 R40 2.64297 -0.00203 -0.00199 -0.00115 -0.00314 2.63983 R41 2.08783 0.00063 0.00170 0.00116 0.00286 2.09069 R42 2.68919 -0.00016 -0.00165 0.00135 -0.00030 2.68890 R43 2.07896 0.00027 0.00070 -0.00036 0.00034 2.07931 R44 1.83465 0.00037 -0.00120 -0.00376 -0.00497 1.82968 R45 1.83592 -0.00055 -0.00109 -0.00014 -0.00123 1.83470 R46 1.83644 -0.00049 -0.00069 -0.00038 -0.00107 1.83537 A1 1.98845 -0.00276 0.00089 -0.01379 -0.01286 1.97558 A2 1.89791 0.00064 -0.00074 0.00214 0.00122 1.89913 A3 1.82953 -0.00016 -0.00078 0.00301 0.00220 1.83173 A4 1.87674 0.00229 0.00124 -0.00093 0.00034 1.87708 A5 1.93541 -0.00016 -0.00676 0.00318 -0.00361 1.93180 A6 1.93626 0.00008 0.00645 0.00684 0.01331 1.94957 A7 2.00867 0.00010 -0.00609 -0.00613 -0.01248 1.99618 A8 2.01297 -0.00528 -0.00244 -0.00379 -0.00623 2.00674 A9 1.90972 0.00042 -0.00628 0.00571 -0.00076 1.90896 A10 1.96033 0.00109 0.00342 -0.01241 -0.00904 1.95129 A11 1.86817 -0.00131 0.00191 0.00087 0.00285 1.87101 A12 1.91035 -0.00130 -0.00717 0.00434 -0.00285 1.90750 A13 1.89075 0.00049 -0.00154 0.00145 -0.00005 1.89069 A14 1.92296 0.00061 0.00964 0.00041 0.01017 1.93313 A15 1.96782 0.00003 -0.00645 -0.00577 -0.01237 1.95546 A16 1.84343 0.00024 0.00113 -0.00658 -0.00539 1.83804 A17 1.90197 -0.00030 0.00131 -0.00596 -0.00452 1.89745 A18 1.98112 -0.00082 0.00107 0.00437 0.00547 1.98659 A19 1.87439 0.00033 0.00383 0.00997 0.01372 1.88811 A20 1.89319 0.00055 -0.00083 0.00361 0.00264 1.89583 A21 1.86202 0.00455 -0.00031 0.00192 0.00153 1.86355 A22 1.92810 -0.00138 -0.00027 0.00334 0.00298 1.93108 A23 1.93697 -0.00177 -0.00034 -0.00061 -0.00100 1.93597 A24 1.90377 -0.00054 0.00878 0.00644 0.01521 1.91897 A25 1.93125 -0.00149 -0.00465 -0.01003 -0.01468 1.91658 A26 1.90144 0.00066 -0.00295 -0.00090 -0.00377 1.89767 A27 1.90916 -0.00069 -0.00260 0.00660 0.00400 1.91317 A28 1.91458 0.00151 0.01167 0.00247 0.01419 1.92877 A29 1.91416 -0.00054 -0.00759 -0.00589 -0.01357 1.90059 A30 1.88675 -0.00004 -0.00779 -0.00147 -0.00927 1.87748 A31 1.91682 -0.00010 -0.00044 -0.00181 -0.00228 1.91453 A32 1.92214 -0.00014 0.00682 0.00024 0.00710 1.92924 A33 1.88145 0.00029 0.00295 -0.00548 -0.00253 1.87892 A34 1.91408 -0.00013 0.00255 0.00406 0.00641 1.92049 A35 1.93234 -0.00114 -0.01144 -0.01079 -0.02217 1.91017 A36 1.86932 0.00083 0.00730 0.00801 0.01548 1.88480 A37 1.92040 0.00069 -0.00089 0.00184 0.00097 1.92137 A38 1.91356 -0.00087 -0.00818 -0.00387 -0.01210 1.90146 A39 1.91345 0.00061 0.01080 0.00086 0.01176 1.92521 A40 1.93332 0.00090 -0.00359 0.01019 0.00661 1.93993 A41 1.91555 0.00037 0.00102 0.01261 0.01353 1.92908 A42 1.89310 0.00039 0.00183 0.00563 0.00738 1.90048 A43 1.88628 -0.00179 -0.00295 -0.03012 -0.03297 1.85331 A44 1.95374 -0.00007 0.00409 -0.00341 0.00066 1.95440 A45 1.88104 0.00019 -0.00049 0.00535 0.00473 1.88576 A46 1.97118 -0.00084 0.00318 -0.00192 0.00138 1.97256 A47 1.87597 0.00056 -0.01026 -0.00373 -0.01386 1.86212 A48 1.88997 0.00048 0.00581 0.00395 0.00972 1.89969 A49 1.90558 -0.00016 -0.00050 -0.00070 -0.00157 1.90400 A50 1.90555 -0.00021 -0.00163 -0.00261 -0.00427 1.90129 A51 1.91501 0.00022 0.00347 0.00531 0.00893 1.92394 A52 1.80657 0.00457 0.01662 0.00340 0.02002 1.82659 A53 1.83214 -0.00082 0.00572 0.00098 0.00670 1.83884 A54 1.88839 -0.00455 -0.00236 -0.03071 -0.03307 1.85532 A55 1.92973 -0.00006 -0.00114 -0.01497 -0.01665 1.91307 A56 1.88905 0.00071 -0.00456 0.00149 -0.00266 1.88639 A57 1.90925 -0.00060 -0.00884 0.00026 -0.00855 1.90070 A58 1.92315 -0.00039 0.00546 0.01002 0.01559 1.93874 A59 1.88490 0.00038 0.00729 -0.00010 0.00713 1.89202 A60 1.92799 -0.00005 0.00180 0.00318 0.00463 1.93262 A61 1.96261 -0.00027 0.00281 0.00563 0.00829 1.97090 A62 1.96342 -0.00118 -0.00787 -0.01258 -0.02121 1.94221 A63 1.84598 0.00220 0.02001 -0.00435 0.01591 1.86189 A64 1.87200 0.00073 0.00182 0.00153 0.00321 1.87521 A65 1.96749 -0.00140 -0.01156 0.01359 0.00249 1.96999 A66 1.89487 0.00027 -0.00612 -0.00071 -0.00685 1.88803 A67 1.91748 -0.00050 0.00494 0.00215 0.00705 1.92453 A68 1.82315 0.00495 0.01368 -0.00366 0.01002 1.83317 A69 1.91203 0.00129 -0.00129 0.00071 -0.00082 1.91121 A70 1.90931 -0.00065 -0.00031 -0.00260 -0.00284 1.90647 A71 1.90454 0.00002 0.00284 0.00061 0.00346 1.90799 A72 1.87942 -0.00117 -0.00285 0.00319 0.00048 1.87990 A73 1.92035 -0.00026 -0.00493 0.00007 -0.00485 1.91550 A74 1.93798 0.00076 0.00643 -0.00197 0.00445 1.94243 A75 1.91179 -0.00010 -0.00427 -0.00009 -0.00501 1.90678 A76 1.87703 -0.00067 0.00143 -0.00869 -0.00698 1.87004 A77 1.90712 0.00029 0.00081 0.00054 0.00151 1.90863 A78 1.95805 0.00038 -0.00435 0.00757 0.00333 1.96139 A79 1.87507 -0.00003 -0.00012 0.00052 0.00054 1.87561 A80 1.93455 0.00013 0.00644 0.00011 0.00649 1.94105 A81 1.87476 -0.00240 0.00422 0.01172 0.01594 1.89070 A82 1.87779 0.00039 0.00346 0.00009 0.00355 1.88134 A83 1.85927 0.00017 0.00132 0.00239 0.00371 1.86298 D1 1.06948 0.00098 -0.01381 -0.02185 -0.03565 1.03383 D2 -1.02322 -0.00060 -0.01544 -0.01326 -0.02870 -1.05192 D3 -3.09489 -0.00092 -0.02215 -0.02387 -0.04601 -3.14089 D4 1.10554 -0.00128 0.04529 0.04153 0.08690 1.19243 D5 -3.07305 -0.00060 0.04578 0.03491 0.08066 -2.99239 D6 -0.95340 0.00087 0.05044 0.04464 0.09505 -0.85835 D7 1.05219 0.00002 0.01162 -0.01341 -0.00184 1.05035 D8 -3.10575 -0.00060 0.00027 -0.01219 -0.01194 -3.11769 D9 -0.99304 -0.00006 0.01569 -0.01861 -0.00295 -0.99599 D10 -1.10860 0.00157 0.01020 0.00266 0.01286 -1.09574 D11 1.01664 0.00095 -0.00115 0.00388 0.00276 1.01940 D12 3.12936 0.00149 0.01427 -0.00255 0.01174 3.14110 D13 3.05547 0.00025 0.01378 -0.00478 0.00897 3.06444 D14 -1.10248 -0.00037 0.00243 -0.00356 -0.00113 -1.10361 D15 1.01024 0.00017 0.01785 -0.00999 0.00786 1.01810 D16 0.95844 0.00102 0.01035 0.02425 0.03442 0.99286 D17 3.13134 0.00018 0.00841 0.02150 0.02989 -3.12196 D18 -1.12097 0.00080 0.00872 0.01938 0.02800 -1.09297 D19 -3.03636 0.00043 -0.04882 -0.07504 -0.12386 3.12296 D20 1.17978 -0.00084 -0.05901 -0.08568 -0.14470 1.03508 D21 -0.93120 0.00044 -0.05491 -0.08639 -0.14128 -1.07249 D22 -1.03653 0.00151 -0.00298 0.02876 0.02578 -1.01075 D23 -3.10325 0.00107 0.00106 0.02514 0.02616 -3.07710 D24 1.06672 0.00063 -0.00995 0.02701 0.01710 1.08382 D25 3.09162 0.00073 0.00175 0.03764 0.03936 3.13097 D26 1.02489 0.00029 0.00579 0.03402 0.03974 1.06462 D27 -1.08832 -0.00016 -0.00522 0.03589 0.03068 -1.05765 D28 0.99443 0.00045 -0.00502 0.03373 0.02873 1.02316 D29 -1.07229 0.00001 -0.00097 0.03010 0.02911 -1.04319 D30 3.09768 -0.00043 -0.01199 0.03197 0.02005 3.11773 D31 2.07745 -0.00191 -0.11358 0.08989 -0.02379 2.05366 D32 -2.08085 -0.00155 -0.12464 0.09189 -0.03269 -2.11354 D33 -0.00348 -0.00137 -0.12495 0.09659 -0.02832 -0.03180 D34 -0.88537 -0.00014 -0.00663 -0.01029 -0.01690 -0.90227 D35 1.23704 -0.00011 -0.01357 -0.01233 -0.02585 1.21119 D36 -2.96073 0.00049 -0.00246 -0.01253 -0.01503 -2.97576 D37 -2.98070 0.00013 -0.00414 -0.00055 -0.00466 -2.98535 D38 -0.85829 0.00016 -0.01108 -0.00259 -0.01361 -0.87190 D39 1.22713 0.00076 0.00004 -0.00279 -0.00278 1.22435 D40 1.20999 -0.00028 -0.00635 -0.01454 -0.02097 1.18902 D41 -2.95079 -0.00025 -0.01328 -0.01658 -0.02992 -2.98071 D42 -0.86537 0.00035 -0.00217 -0.01678 -0.01910 -0.88446 D43 1.06511 0.00118 0.00687 0.01186 0.01883 1.08393 D44 -3.13658 -0.00025 0.00175 -0.01106 -0.00934 3.13727 D45 -1.08564 0.00042 0.00278 0.00574 0.00860 -1.07704 D46 -3.05352 0.00087 0.00021 0.00265 0.00286 -3.05066 D47 -0.97203 -0.00056 -0.00491 -0.02027 -0.02530 -0.99733 D48 1.07891 0.00011 -0.00388 -0.00347 -0.00736 1.07155 D49 -0.97174 0.00114 0.00511 0.02042 0.02557 -0.94617 D50 1.10976 -0.00028 -0.00001 -0.00251 -0.00260 1.10716 D51 -3.12249 0.00039 0.00102 0.01430 0.01534 -3.10715 D52 -3.04397 -0.00001 -0.03597 0.06795 0.03186 -3.01210 D53 1.13627 0.00034 -0.03035 0.07253 0.04226 1.17853 D54 -0.93146 -0.00048 -0.03203 0.06617 0.03414 -0.89732 D55 -0.96107 0.00064 -0.03176 0.07647 0.04465 -0.91642 D56 -3.06401 0.00098 -0.02614 0.08105 0.05505 -3.00897 D57 1.15144 0.00016 -0.02782 0.07468 0.04693 1.19837 D58 1.13041 0.00019 -0.03266 0.07326 0.04046 1.17086 D59 -0.97254 0.00053 -0.02704 0.07784 0.05085 -0.92169 D60 -3.04027 -0.00028 -0.02872 0.07148 0.04274 -2.99754 D61 0.93890 -0.00098 0.00573 -0.01432 -0.00864 0.93026 D62 -1.19066 0.00008 0.01893 -0.00472 0.01418 -1.17647 D63 2.98676 -0.00055 0.01131 -0.00449 0.00674 2.99350 D64 3.02289 0.00043 0.01373 -0.00842 0.00528 3.02816 D65 0.89333 0.00149 0.02693 0.00118 0.02810 0.92143 D66 -1.21244 0.00086 0.01931 0.00141 0.02066 -1.19178 D67 -1.16272 0.00018 0.01702 -0.01008 0.00695 -1.15577 D68 2.99091 0.00124 0.03023 -0.00048 0.02978 3.02068 D69 0.88514 0.00060 0.02261 -0.00025 0.02233 0.90748 D70 -0.73465 -0.00116 -0.05453 -0.06681 -0.12145 -0.85610 D71 -2.81521 -0.00118 -0.05355 -0.07533 -0.12889 -2.94410 D72 1.37373 -0.00095 -0.05231 -0.07238 -0.12458 1.24916 D73 -2.88011 0.00048 0.01056 -0.05443 -0.04389 -2.92399 D74 -0.76142 0.00002 0.00555 -0.05520 -0.04965 -0.81107 D75 1.34441 -0.00023 0.00173 -0.05828 -0.05655 1.28786 D76 -1.56160 0.00149 -0.02402 0.49608 0.47214 -1.08946 D77 2.62255 0.00163 -0.02101 0.49348 0.47238 3.09493 D78 0.55373 0.00257 -0.02132 0.50807 0.48676 1.04049 D79 -3.02782 -0.00048 0.01391 -0.02730 -0.01338 -3.04120 D80 1.14742 -0.00042 0.01069 -0.03146 -0.02076 1.12666 D81 -0.95420 -0.00043 0.01664 -0.03637 -0.01978 -0.97399 D82 -0.94186 -0.00043 0.00267 -0.03371 -0.03099 -0.97285 D83 -3.04981 -0.00036 -0.00055 -0.03787 -0.03836 -3.08817 D84 1.13175 -0.00037 0.00541 -0.04277 -0.03738 1.09437 D85 1.15173 -0.00039 0.00563 -0.02923 -0.02363 1.12810 D86 -0.95622 -0.00033 0.00241 -0.03339 -0.03101 -0.98723 D87 -3.05784 -0.00034 0.00836 -0.03830 -0.03003 -3.08787 D88 -3.01989 -0.00142 -0.00997 -0.00717 -0.01717 -3.03706 D89 1.11938 -0.00064 -0.00714 -0.00211 -0.00948 1.10990 D90 -0.96837 -0.00041 -0.00695 -0.00171 -0.00870 -0.97707 D91 0.85778 0.00030 0.01040 0.04903 0.05913 0.91691 D92 3.01271 -0.00067 0.00485 0.05526 0.05992 3.07262 D93 -1.22459 0.00019 0.02153 0.05631 0.07771 -1.14688 D94 2.94531 0.00090 0.00751 0.04777 0.05504 3.00035 D95 -1.18296 -0.00007 0.00197 0.05400 0.05583 -1.12713 D96 0.86293 0.00079 0.01864 0.05506 0.07363 0.93656 D97 -1.23056 0.00084 0.01734 0.05757 0.07488 -1.15568 D98 0.92436 -0.00013 0.01179 0.06380 0.07567 1.00003 D99 2.97025 0.00073 0.02847 0.06486 0.09347 3.06372 D100 3.03736 -0.00001 0.06076 -0.17508 -0.11451 2.92284 D101 0.92533 -0.00015 0.06169 -0.16373 -0.10181 0.82352 D102 -1.15594 -0.00034 0.04816 -0.17196 -0.12386 -1.27980 D103 -1.14809 -0.00037 -0.00427 0.02549 0.02140 -1.12669 D104 3.07868 0.00067 0.00015 0.02273 0.02296 3.10164 D105 0.95531 0.00012 -0.00930 0.02639 0.01709 0.97240 D106 -0.87039 -0.00035 -0.01927 -0.03487 -0.05407 -0.92446 D107 -3.00271 -0.00034 -0.01222 -0.03867 -0.05089 -3.05360 D108 1.17933 -0.00027 -0.02141 -0.03398 -0.05543 1.12390 D109 -2.95597 -0.00136 -0.03142 -0.02992 -0.06126 -3.01722 D110 1.19490 -0.00135 -0.02437 -0.03371 -0.05808 1.13682 D111 -0.90624 -0.00128 -0.03355 -0.02903 -0.06262 -0.96886 D112 1.19861 0.00001 -0.02598 -0.04108 -0.06701 1.13160 D113 -0.93371 0.00002 -0.01893 -0.04488 -0.06383 -0.99754 D114 -3.03486 0.00009 -0.02811 -0.04019 -0.06837 -3.10323 D115 -3.04364 0.00025 -0.23461 0.26137 0.02703 -3.01661 D116 -0.89129 -0.00057 -0.23790 0.25105 0.01305 -0.87824 D117 1.22451 -0.00153 -0.24971 0.26086 0.01100 1.23551 D118 0.98941 0.00088 0.01674 -0.00450 0.01211 1.00152 D119 3.07252 0.00022 0.01290 -0.01063 0.00215 3.07467 D120 -1.08030 0.00060 0.01818 -0.00539 0.01275 -1.06755 D121 3.06440 0.00015 0.01392 -0.00536 0.00853 3.07293 D122 -1.13567 -0.00051 0.01008 -0.01149 -0.00143 -1.13711 D123 0.99469 -0.00013 0.01537 -0.00626 0.00917 1.00385 D124 -1.10435 0.00020 0.01714 -0.00574 0.01137 -1.09298 D125 0.97876 -0.00046 0.01330 -0.01187 0.00141 0.98017 D126 3.10912 -0.00007 0.01858 -0.00664 0.01201 3.12113 D127 -1.03760 -0.00010 -0.01111 0.00613 -0.00506 -1.04266 D128 -3.11432 -0.00062 -0.00772 0.00488 -0.00277 -3.11710 D129 1.06549 -0.00001 -0.00375 0.00395 0.00022 1.06570 D130 3.08282 0.00022 0.00710 0.02179 0.02870 3.11152 D131 0.97946 0.00055 0.01421 0.02304 0.03748 1.01694 D132 -1.11664 0.00024 0.01283 0.01718 0.02996 -1.08668 Item Value Threshold Converged? Maximum Force 0.005275 0.002500 NO RMS Force 0.001203 0.001667 YES Maximum Displacement 0.505801 0.010000 NO RMS Displacement 0.113051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420783 0.000000 3 O 1.400588 2.355343 0.000000 4 C 1.537000 2.406109 2.371110 0.000000 5 C 2.405136 1.440952 2.870707 2.872438 0.000000 6 C 2.383479 2.948510 1.425783 3.693977 3.586164 7 C 2.499614 2.865885 2.859493 1.526193 2.508214 8 O 2.461666 3.682098 2.811669 1.434994 4.206933 9 C 2.908020 2.466291 3.451899 2.496533 1.532603 10 C 3.679444 2.357142 4.231528 4.232530 1.523315 11 C 3.664063 4.288413 2.361441 4.705488 4.598744 12 O 3.766249 4.149013 4.181446 2.426877 3.739773 13 O 3.568748 2.968850 4.489911 2.963079 2.414551 14 O 4.109991 2.794200 4.468427 5.062978 2.430284 15 C 4.910802 5.399989 3.748976 6.103508 5.804600 16 O 4.077087 4.415661 2.789751 4.950831 4.261588 17 C 6.157550 6.678666 4.863618 7.187981 6.874832 18 O 5.146939 5.812340 4.159780 6.348655 6.506686 19 C 5.379223 5.792065 4.034455 6.082942 5.516946 20 C 6.365498 6.719046 5.038150 7.277491 6.589973 21 O 7.277752 7.707209 6.069296 8.423124 7.977641 22 O 6.044896 6.246929 4.815464 6.603773 5.650393 23 O 7.650037 8.067073 6.285341 8.444001 7.866325 24 H 1.099217 2.008163 2.063370 2.195478 3.305128 25 H 2.133858 2.597818 3.298066 1.093880 3.171250 26 H 2.680142 2.073681 2.567305 3.308826 1.098913 27 H 2.668336 3.373070 2.084948 4.008823 4.325785 28 H 2.687610 2.682435 2.087058 4.117230 3.210832 29 H 2.737074 3.259227 2.519072 2.149348 2.795694 30 H 3.064874 4.196179 3.655831 1.958715 4.830131 31 H 3.853300 3.387155 4.122074 3.445976 2.146665 32 H 4.536054 3.325562 4.926679 4.912306 2.164484 33 H 3.942852 2.596552 4.791057 4.326323 2.145315 34 H 3.862767 4.777489 2.526780 4.638204 5.127782 35 H 3.905925 4.581114 4.237865 2.457152 4.400512 36 H 4.065062 3.739049 4.942099 3.104275 3.227705 37 H 3.692497 2.410320 4.172250 4.807637 2.586748 38 H 5.088495 5.292015 4.078821 6.415757 5.653494 39 H 6.316236 7.041260 4.983262 7.188731 7.282639 40 H 6.098769 6.703206 5.114243 7.319071 7.374486 41 H 5.497832 6.147339 4.114284 6.012899 5.953340 42 H 6.524896 6.649974 5.302458 7.551685 6.452751 43 H 8.064619 8.496752 6.802813 9.141848 8.663900 44 H 5.682675 5.891658 4.534371 6.050144 5.170444 45 H 7.947379 8.272566 6.604508 8.661387 7.902285 6 7 8 9 10 6 C 0.000000 7 C 4.226261 0.000000 8 O 4.089213 2.415696 0.000000 9 C 4.561227 1.528688 3.758460 0.000000 10 C 4.640407 3.885362 5.628548 2.560342 0.000000 11 C 1.515406 4.962011 4.837662 5.433020 5.677508 12 O 5.586091 1.426483 2.848734 2.385036 4.930222 13 O 5.580800 2.420795 4.248478 1.424093 2.865659 14 O 4.424827 4.937166 6.380923 3.805288 1.422149 15 C 2.542111 6.454553 6.218583 6.815012 6.668163 16 O 2.365695 4.765312 5.279164 5.034944 5.255288 17 C 3.872653 7.338888 7.181484 7.763290 7.757899 18 O 2.954268 6.992803 6.282014 7.490519 7.411538 19 C 3.666436 5.752000 6.223342 6.121835 6.491503 20 C 4.275132 7.110652 7.410612 7.400233 7.403339 21 O 4.911084 8.653984 8.445682 8.991436 8.712855 22 O 4.650756 5.961068 6.889063 6.135477 6.476323 23 O 5.618380 8.190804 8.452230 8.558056 8.698771 24 H 2.589728 3.471246 2.779403 3.888518 4.361339 25 H 4.494499 2.139121 2.090112 2.697274 4.268152 26 H 3.113160 2.791348 4.438815 2.146504 2.144118 27 H 1.099477 4.861583 4.231851 5.283456 5.312273 28 H 1.097758 4.506187 4.809641 4.466363 3.963597 29 H 3.832915 1.097829 2.661179 2.161776 4.249142 30 H 4.861842 3.046341 0.967220 4.295523 6.154880 31 H 5.167076 2.155636 4.558842 1.102497 2.870775 32 H 5.376568 4.245444 6.279093 2.799376 1.093660 33 H 5.292505 4.145186 5.759888 2.807938 1.095894 34 H 2.141571 4.948886 4.444715 5.708938 6.372089 35 H 5.662789 1.918899 2.351114 3.201777 5.697652 36 H 6.162774 2.440357 4.170423 1.925367 3.809314 37 H 4.017440 4.978037 6.077661 4.029868 1.931385 38 H 2.749449 6.724497 6.751932 6.841675 6.284430 39 H 4.182629 7.379570 6.965459 8.007820 8.320331 40 H 3.871309 7.943303 7.240967 8.405509 8.201587 41 H 3.948077 5.726483 5.903276 6.356453 7.097557 42 H 4.431893 7.345993 7.876418 7.410908 7.055504 43 H 5.726083 9.270344 9.128241 9.621576 9.400241 44 H 4.658938 5.251250 6.353312 5.454035 6.073696 45 H 6.061764 8.238690 8.742141 8.524158 8.677291 11 12 13 14 15 11 C 0.000000 12 O 6.232929 0.000000 13 O 6.636248 2.726415 0.000000 14 O 5.429687 6.135406 4.223446 0.000000 15 C 1.532747 7.751123 7.975833 6.127943 0.000000 16 O 1.432771 6.004392 6.370292 5.076756 2.416343 17 C 2.504181 8.544953 9.032327 7.254029 1.531595 18 O 2.389272 8.250508 8.524720 6.873398 1.417844 19 C 2.376333 6.837944 7.512866 6.328350 2.881636 20 C 2.891319 8.269392 8.753194 6.971719 2.521639 21 O 3.732458 9.901373 10.219559 8.024034 2.375334 22 O 3.591029 6.939555 7.550700 6.396796 4.147427 23 O 4.165636 9.241125 9.945909 8.310086 3.740768 24 H 3.982977 4.603179 4.310026 4.598240 5.013091 25 H 5.655123 2.661428 2.593896 5.189246 6.985862 26 H 3.841547 4.098991 3.343890 2.632053 5.042001 27 H 2.154585 6.161388 6.134012 5.025811 2.735498 28 H 2.151554 5.925974 5.439557 3.502131 2.847195 29 H 4.261890 2.082994 3.362023 5.128102 5.784529 30 H 5.698606 3.179077 4.496040 6.952109 7.019847 31 H 5.815257 2.693912 2.081656 4.115628 7.190701 32 H 6.222839 5.136672 3.151660 2.021326 7.226965 33 H 6.476029 5.016654 2.543129 2.095256 7.480190 34 H 1.100954 6.074957 6.904703 6.299770 2.157918 35 H 6.238279 0.972339 3.550630 6.820325 7.753658 36 H 7.139573 2.201596 0.972372 5.178635 8.549326 37 H 5.190690 6.229186 4.370889 0.967222 5.823863 38 H 2.158162 8.090602 7.956588 5.544052 1.101870 39 H 2.754268 8.482457 9.280668 7.959308 2.137519 40 H 3.205719 9.204678 9.450530 7.559772 1.915482 41 H 2.601054 6.681177 7.738583 7.080336 3.245132 42 H 3.282543 8.572693 8.729700 6.469021 2.793769 43 H 4.442338 10.473122 10.898012 8.734327 3.223843 44 H 3.791300 6.130237 6.872875 6.201667 4.651777 45 H 4.668906 9.233407 9.932046 8.344368 4.443316 16 17 18 19 20 16 O 0.000000 17 C 2.835975 0.000000 18 O 3.640752 2.432750 0.000000 19 C 1.418175 2.486495 4.140564 0.000000 20 C 2.405562 1.523044 3.769962 1.526432 0.000000 21 O 4.115334 1.428488 2.842306 3.773253 2.459974 22 O 2.295179 3.698118 5.476327 1.396939 2.361943 23 O 3.672625 2.371092 4.793913 2.451233 1.422904 24 H 4.699386 6.377912 4.956387 6.006336 6.821743 25 H 5.927063 8.154754 7.153081 7.114031 8.275723 26 H 3.281601 5.978455 5.915341 4.485734 5.568789 27 H 3.326093 4.184282 2.585932 4.507616 4.911364 28 H 2.553802 4.191681 3.451227 3.929581 4.420134 29 H 3.927304 6.508909 6.437047 4.776003 6.191293 30 H 6.216422 8.029915 6.955663 7.175425 8.332740 31 H 5.154719 7.975063 8.023660 6.074044 7.404843 32 H 5.565882 8.167269 8.110627 6.658621 7.615746 33 H 6.196422 8.656671 8.088615 7.473947 8.398841 34 H 2.087112 2.767365 2.604533 2.619371 3.270399 35 H 6.162666 8.515109 8.134075 6.930485 8.350550 36 H 6.875256 9.545554 9.070922 7.932787 9.253309 37 H 5.098990 7.085419 6.394322 6.435284 7.009194 38 H 2.680864 2.150713 2.080971 3.297860 2.797541 39 H 3.244691 1.101040 2.613653 2.739492 2.139662 40 H 4.308381 2.455986 0.971658 4.604670 3.917789 41 H 2.067222 2.747084 4.252956 1.106348 2.166870 42 H 2.639113 2.154361 4.127121 2.132797 1.100323 43 H 4.629436 1.961616 3.748280 4.005078 2.563642 44 H 2.463526 4.402871 5.921165 1.929487 3.211450 45 H 3.895211 3.212271 5.608050 2.586926 1.940126 21 22 23 24 25 21 O 0.000000 22 O 4.811759 0.000000 23 O 2.883527 2.871626 0.000000 24 H 7.376572 6.827142 8.124487 0.000000 25 H 9.339418 7.600336 9.479568 2.480631 0.000000 26 H 7.105572 4.566418 6.819566 3.641528 3.890225 27 H 5.044299 5.615957 6.212771 2.399068 4.683534 28 H 5.079981 4.714828 5.831972 2.945918 4.784203 29 H 7.868973 4.966633 7.198913 3.764588 3.044228 30 H 9.256188 7.856274 9.375194 3.142813 2.118697 31 H 9.222284 5.839698 8.468030 4.889404 3.735109 32 H 9.140264 6.410073 8.827365 5.327764 4.996347 33 H 9.602519 7.516362 9.714383 4.475119 4.079941 34 H 4.071548 3.896636 4.303368 4.146309 5.647877 35 H 9.884808 7.161016 9.270702 4.619150 2.775104 36 H 10.791487 7.947708 10.382244 4.798289 2.688016 37 H 7.810540 6.706225 8.397778 3.976142 4.884385 38 H 2.580958 4.338263 4.093716 5.193029 7.216120 39 H 2.083872 4.020051 2.574068 6.513601 8.194263 40 H 2.351896 5.911808 4.767212 5.882839 8.115879 41 H 4.107597 2.073138 2.693148 6.095746 7.090250 42 H 2.688994 2.564763 2.090078 6.991294 8.486136 43 H 0.968226 4.883902 2.480796 8.227923 10.094810 44 H 5.621713 0.970880 3.752995 6.562345 7.035959 45 H 3.763454 2.495584 0.971236 8.527895 9.695132 26 27 28 29 30 26 H 0.000000 27 H 4.044813 0.000000 28 H 2.724511 1.785773 0.000000 29 H 2.630676 4.602583 4.206936 0.000000 30 H 5.212132 4.857657 5.556366 3.495887 0.000000 31 H 2.390138 6.017070 5.018931 2.433252 5.151925 32 H 2.505383 6.163245 4.699466 4.518890 6.844000 33 H 3.047361 5.815491 4.679012 4.746762 6.127809 34 H 4.437757 2.532829 3.051816 4.188348 5.290067 35 H 4.689812 6.133875 6.166677 2.358864 2.590244 36 H 4.044810 6.700998 6.153522 3.434665 4.312552 37 H 2.897075 4.438188 3.105161 5.223155 6.591725 38 H 4.898565 2.998800 2.611005 6.132142 7.546421 39 H 6.419979 4.407238 4.740771 6.510337 7.786963 40 H 6.747311 3.505540 4.246950 7.360609 7.903821 41 H 4.995827 4.680399 4.471462 4.697235 6.835392 42 H 5.424219 5.110866 4.300706 6.497509 8.799055 43 H 7.735538 5.932745 5.900078 8.420230 9.962627 44 H 4.126113 5.680319 4.767935 4.240921 7.314366 45 H 6.821768 6.775171 6.196245 7.222876 9.688428 31 32 33 34 35 31 H 0.000000 32 H 2.678619 0.000000 33 H 3.283381 1.771906 0.000000 34 H 6.108393 6.916541 7.109175 0.000000 35 H 3.590874 5.992828 5.787899 5.917412 0.000000 36 H 2.380761 3.990945 3.497173 7.277968 3.019969 37 H 4.560003 2.811938 2.316503 6.046079 6.820362 38 H 7.194618 6.827287 7.117081 3.063992 8.211306 39 H 8.241699 8.749815 9.181443 2.559898 8.333709 40 H 8.905474 8.876340 8.900421 3.424489 9.088419 41 H 6.347176 7.304602 8.017897 2.354579 6.628597 42 H 7.379478 7.218733 8.080360 3.940853 8.765716 43 H 9.768712 9.749188 10.331473 4.695084 10.451740 44 H 5.079395 5.950162 7.080524 3.998901 6.378679 45 H 8.309739 8.685010 9.725604 4.850314 9.325316 36 37 38 39 40 36 H 0.000000 37 H 5.326882 0.000000 38 H 8.627322 5.254161 0.000000 39 H 9.700903 7.764195 3.044367 0.000000 40 H 10.016586 7.087758 2.372958 2.682981 0.000000 41 H 8.045093 7.132110 3.941440 2.537203 4.747158 42 H 9.316176 6.562593 2.618920 3.052974 4.226588 43 H 11.443648 8.591498 3.441729 2.399462 3.242235 44 H 7.197935 6.561129 4.890536 4.617090 6.471878 45 H 10.350094 8.542058 4.694030 3.456558 5.647374 41 42 43 44 45 41 H 0.000000 42 H 3.057194 0.000000 43 H 4.286869 2.838302 0.000000 44 H 2.320676 3.451365 5.757401 0.000000 45 H 2.920680 2.332932 3.347213 3.375778 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923641 -0.865536 -1.105644 2 8 0 2.386776 0.454995 -1.351259 3 8 0 0.669653 -0.903384 -0.482965 4 6 0 2.922722 -1.576885 -0.179258 5 6 0 2.521672 1.267399 -0.168828 6 6 0 -0.417025 -0.455308 -1.289945 7 6 0 3.023258 -0.813568 1.138507 8 8 0 2.531645 -2.931777 0.086322 9 6 0 3.454325 0.627416 0.865315 10 6 0 2.995484 2.626853 -0.666698 11 6 0 -1.671852 -0.598700 -0.452506 12 8 0 4.007977 -1.404596 1.984597 13 8 0 4.792067 0.653635 0.377667 14 8 0 2.033693 3.221062 -1.529475 15 6 0 -2.955420 -0.325657 -1.244474 16 8 0 -1.566825 0.353815 0.612631 17 6 0 -4.158861 -0.350389 -0.297425 18 8 0 -3.074488 -1.321612 -2.246561 19 6 0 -2.615584 0.240414 1.560505 20 6 0 -3.945691 0.577181 0.891624 21 8 0 -5.302229 0.001489 -1.078111 22 8 0 -2.409999 1.165230 2.587095 23 8 0 -5.052996 0.398140 1.767110 24 1 0 1.879593 -1.339487 -2.096456 25 1 0 3.899340 -1.544495 -0.670930 26 1 0 1.530942 1.387914 0.291106 27 1 0 -0.501611 -1.066274 -2.200119 28 1 0 -0.282133 0.594433 -1.581355 29 1 0 2.040876 -0.819285 1.628527 30 1 0 3.222969 -3.510607 -0.263739 31 1 0 3.376191 1.207636 1.799520 32 1 0 3.122749 3.318864 0.170570 33 1 0 3.967662 2.505716 -1.157799 34 1 0 -1.713364 -1.621128 -0.046282 35 1 0 3.797238 -2.353818 1.981573 36 1 0 5.293177 0.066189 0.968686 37 1 0 1.951496 2.631213 -2.291604 38 1 0 -2.889278 0.676881 -1.696867 39 1 0 -4.258501 -1.378871 0.082820 40 1 0 -3.982233 -1.234386 -2.581985 41 1 0 -2.645165 -0.794058 1.951653 42 1 0 -3.882888 1.616741 0.536548 43 1 0 -6.058103 0.104369 -0.481847 44 1 0 -1.553656 0.965910 2.998867 45 1 0 -4.897500 0.971242 2.535663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4116160 0.1242189 0.1223986 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2268.8899617682 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88144176 A.U. after 13 cycles Convg = 0.3370D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005783612 RMS 0.000987978 Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.10D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00232 0.00293 0.00436 0.00499 Eigenvalues --- 0.00539 0.00575 0.00677 0.00834 0.00885 Eigenvalues --- 0.01231 0.01309 0.01332 0.01339 0.01369 Eigenvalues --- 0.01377 0.01406 0.02135 0.02817 0.02945 Eigenvalues --- 0.03217 0.03239 0.04288 0.04387 0.04639 Eigenvalues --- 0.04745 0.04784 0.04842 0.04893 0.05004 Eigenvalues --- 0.05106 0.05199 0.05380 0.05503 0.05600 Eigenvalues --- 0.05693 0.05782 0.05799 0.05872 0.06179 Eigenvalues --- 0.06308 0.06497 0.06682 0.06767 0.06876 Eigenvalues --- 0.07053 0.07366 0.07800 0.07964 0.08446 Eigenvalues --- 0.09003 0.09381 0.10304 0.11006 0.11255 Eigenvalues --- 0.11567 0.11822 0.12566 0.13538 0.13923 Eigenvalues --- 0.14318 0.14559 0.15697 0.15888 0.15959 Eigenvalues --- 0.16012 0.16040 0.16132 0.16441 0.16487 Eigenvalues --- 0.16870 0.17337 0.17616 0.18408 0.18785 Eigenvalues --- 0.19274 0.19575 0.19916 0.20018 0.21197 Eigenvalues --- 0.22234 0.24768 0.25743 0.26556 0.26873 Eigenvalues --- 0.26891 0.27150 0.27278 0.27825 0.27986 Eigenvalues --- 0.28412 0.29987 0.31526 0.34011 0.34186 Eigenvalues --- 0.34227 0.34251 0.34275 0.34331 0.34366 Eigenvalues --- 0.34382 0.34394 0.34398 0.34434 0.34556 Eigenvalues --- 0.34743 0.35625 0.37592 0.37789 0.38012 Eigenvalues --- 0.39121 0.39819 0.40491 0.40920 0.41203 Eigenvalues --- 0.41413 0.41523 0.41676 0.42044 0.43000 Eigenvalues --- 0.48912 0.51013 0.51244 0.51330 0.51385 Eigenvalues --- 0.51429 0.51496 0.51838 0.839011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.708 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.15894 -0.15894 Cosine: 0.992 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.09574769 RMS(Int)= 0.02304237 Iteration 2 RMS(Cart)= 0.02300256 RMS(Int)= 0.00171359 Iteration 3 RMS(Cart)= 0.00170555 RMS(Int)= 0.00010880 Iteration 4 RMS(Cart)= 0.00000611 RMS(Int)= 0.00010872 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010872 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68489 -0.00170 0.00023 -0.00621 -0.00599 2.67890 R2 2.64673 -0.00087 -0.00053 0.00041 -0.00012 2.64660 R3 2.90451 -0.00118 0.00068 -0.00442 -0.00374 2.90077 R4 2.07722 -0.00023 0.00018 0.00046 0.00065 2.07787 R5 2.72300 0.00135 0.00014 0.00368 0.00385 2.72686 R6 2.69434 -0.00038 -0.00074 -0.00157 -0.00231 2.69203 R7 2.88409 0.00133 -0.00068 -0.00126 -0.00198 2.88211 R8 2.71174 -0.00126 -0.00047 -0.01029 -0.01077 2.70098 R9 2.06713 0.00069 -0.00005 0.00473 0.00468 2.07182 R10 2.89620 -0.00009 -0.00135 -0.00243 -0.00377 2.89243 R11 2.87865 0.00068 0.00050 0.00080 0.00130 2.87995 R12 2.07664 -0.00039 -0.00057 -0.00453 -0.00510 2.07154 R13 2.86370 0.00146 0.00037 0.01046 0.01083 2.87453 R14 2.07771 -0.00064 -0.00009 -0.00334 -0.00343 2.07428 R15 2.07446 -0.00021 0.00060 0.00073 0.00133 2.07579 R16 2.88880 0.00184 0.00107 0.01566 0.01674 2.90555 R17 2.69566 0.00054 -0.00065 -0.00209 -0.00274 2.69292 R18 2.07460 0.00010 0.00025 0.00171 0.00196 2.07656 R19 1.82778 0.00025 0.00004 0.00242 0.00246 1.83024 R20 2.69115 -0.00119 0.00027 -0.00356 -0.00329 2.68786 R21 2.08342 0.00037 -0.00010 0.00067 0.00057 2.08399 R22 2.68747 -0.00136 -0.00135 -0.00675 -0.00810 2.67937 R23 2.06672 0.00052 -0.00090 0.00291 0.00201 2.06873 R24 2.07094 0.00119 0.00054 0.00582 0.00636 2.07730 R25 2.89647 0.00231 0.00133 0.01115 0.01247 2.90894 R26 2.70754 0.00048 -0.00143 -0.00569 -0.00708 2.70047 R27 2.08050 0.00016 -0.00003 0.00124 0.00122 2.08172 R28 1.83745 0.00026 -0.00074 -0.00209 -0.00283 1.83462 R29 1.83752 0.00071 -0.00092 -0.00048 -0.00140 1.83612 R30 1.82778 0.00309 0.00077 0.01029 0.01106 1.83884 R31 2.89430 -0.00130 -0.00015 -0.00487 -0.00513 2.88916 R32 2.67934 0.00205 -0.00114 0.00096 -0.00018 2.67916 R33 2.08223 0.00013 0.00041 0.00110 0.00150 2.08373 R34 2.67996 -0.00035 -0.00061 -0.00131 -0.00181 2.67815 R35 2.87814 -0.00030 0.00017 0.00106 0.00119 2.87933 R36 2.69945 -0.00578 -0.00040 -0.00683 -0.00723 2.69222 R37 2.08066 0.00108 -0.00002 -0.00182 -0.00184 2.07882 R38 1.83617 0.00099 0.00008 0.00022 0.00030 1.83647 R39 2.88454 0.00059 -0.00062 0.00139 0.00079 2.88533 R40 2.63983 -0.00117 -0.00050 -0.00305 -0.00355 2.63628 R41 2.09069 -0.00017 0.00045 0.00112 0.00157 2.09227 R42 2.68890 -0.00042 -0.00005 -0.00346 -0.00351 2.68539 R43 2.07931 0.00011 0.00005 0.00054 0.00060 2.07991 R44 1.82968 0.00261 -0.00079 -0.00277 -0.00356 1.82612 R45 1.83470 -0.00001 -0.00020 -0.00052 -0.00071 1.83399 R46 1.83537 -0.00009 -0.00017 -0.00031 -0.00048 1.83489 A1 1.97558 -0.00137 -0.00204 -0.00111 -0.00314 1.97245 A2 1.89913 0.00030 0.00019 -0.00656 -0.00657 1.89256 A3 1.83173 0.00007 0.00035 -0.00388 -0.00348 1.82825 A4 1.87708 0.00170 0.00005 0.01892 0.01903 1.89610 A5 1.93180 -0.00015 -0.00057 -0.00364 -0.00428 1.92752 A6 1.94957 -0.00064 0.00211 -0.00477 -0.00264 1.94693 A7 1.99618 0.00028 -0.00198 -0.00573 -0.00806 1.98812 A8 2.00674 -0.00250 -0.00099 -0.01341 -0.01440 1.99234 A9 1.90896 0.00011 -0.00012 0.00351 0.00322 1.91218 A10 1.95129 0.00084 -0.00144 0.01933 0.01796 1.96925 A11 1.87101 -0.00054 0.00045 -0.00821 -0.00777 1.86324 A12 1.90750 -0.00081 -0.00045 -0.02012 -0.02045 1.88705 A13 1.89069 0.00028 -0.00001 -0.00457 -0.00456 1.88613 A14 1.93313 0.00012 0.00162 0.00977 0.01126 1.94438 A15 1.95546 0.00010 -0.00197 -0.00423 -0.00638 1.94908 A16 1.83804 -0.00063 -0.00086 -0.00513 -0.00596 1.83208 A17 1.89745 0.00001 -0.00072 -0.00088 -0.00153 1.89592 A18 1.98659 0.00038 0.00087 -0.00295 -0.00204 1.98455 A19 1.88811 -0.00015 0.00218 0.00833 0.01048 1.89859 A20 1.89583 0.00029 0.00042 0.00482 0.00517 1.90100 A21 1.86355 0.00498 0.00024 0.03294 0.03320 1.89676 A22 1.93108 -0.00151 0.00047 -0.00959 -0.00917 1.92192 A23 1.93597 -0.00176 -0.00016 -0.00645 -0.00654 1.92943 A24 1.91897 -0.00165 0.00242 -0.00874 -0.00637 1.91260 A25 1.91658 -0.00100 -0.00233 -0.01143 -0.01377 1.90280 A26 1.89767 0.00094 -0.00060 0.00324 0.00254 1.90020 A27 1.91317 -0.00001 0.00064 0.00787 0.00826 1.92143 A28 1.92877 0.00033 0.00226 0.00632 0.00871 1.93748 A29 1.90059 -0.00036 -0.00216 -0.01117 -0.01328 1.88730 A30 1.87748 -0.00008 -0.00147 -0.00520 -0.00666 1.87082 A31 1.91453 0.00023 -0.00036 -0.00100 -0.00128 1.91325 A32 1.92924 -0.00011 0.00113 0.00342 0.00453 1.93377 A33 1.87892 0.00091 -0.00040 0.00554 0.00514 1.88406 A34 1.92049 -0.00077 0.00102 0.00272 0.00354 1.92403 A35 1.91017 0.00077 -0.00352 -0.00301 -0.00649 1.90368 A36 1.88480 0.00037 0.00246 0.01305 0.01563 1.90043 A37 1.92137 -0.00032 0.00015 -0.00284 -0.00264 1.91873 A38 1.90146 0.00036 -0.00192 -0.01092 -0.01283 1.88863 A39 1.92521 -0.00040 0.00187 0.00129 0.00310 1.92831 A40 1.93993 -0.00081 0.00105 -0.01474 -0.01372 1.92621 A41 1.92908 -0.00134 0.00215 -0.01302 -0.01085 1.91822 A42 1.90048 0.00076 0.00117 0.00635 0.00749 1.90797 A43 1.85331 0.00145 -0.00524 0.02028 0.01498 1.86828 A44 1.95440 -0.00033 0.00010 -0.00547 -0.00538 1.94902 A45 1.88576 0.00026 0.00075 0.00697 0.00771 1.89347 A46 1.97256 -0.00171 0.00022 -0.01790 -0.01758 1.95497 A47 1.86212 0.00227 -0.00220 0.01716 0.01511 1.87723 A48 1.89969 -0.00020 0.00154 0.00330 0.00464 1.90433 A49 1.90400 -0.00033 -0.00025 0.00222 0.00177 1.90578 A50 1.90129 0.00056 -0.00068 -0.00474 -0.00541 1.89587 A51 1.92394 -0.00057 0.00142 0.00051 0.00189 1.92583 A52 1.82659 0.00199 0.00318 0.02420 0.02738 1.85397 A53 1.83884 -0.00070 0.00107 0.00079 0.00186 1.84070 A54 1.85532 -0.00200 -0.00526 -0.02631 -0.03156 1.82376 A55 1.91307 0.00006 -0.00265 0.00241 -0.00075 1.91232 A56 1.88639 0.00172 -0.00042 0.00808 0.00785 1.89423 A57 1.90070 -0.00042 -0.00136 -0.00718 -0.00848 1.89222 A58 1.93874 -0.00168 0.00248 0.00358 0.00622 1.94496 A59 1.89202 0.00040 0.00113 -0.00646 -0.00532 1.88671 A60 1.93262 -0.00008 0.00074 -0.00057 0.00009 1.93272 A61 1.97090 -0.00070 0.00132 0.00642 0.00737 1.97826 A62 1.94221 0.00046 -0.00337 -0.01473 -0.01852 1.92369 A63 1.86189 0.00077 0.00253 0.01692 0.01940 1.88130 A64 1.87521 0.00023 0.00051 0.01773 0.01817 1.89338 A65 1.96999 -0.00130 0.00040 -0.01691 -0.01622 1.95377 A66 1.88803 0.00033 -0.00109 -0.00080 -0.00172 1.88631 A67 1.92453 -0.00043 0.00112 -0.00046 0.00022 1.92475 A68 1.83317 0.00354 0.00159 0.02644 0.02803 1.86120 A69 1.91121 0.00085 -0.00013 0.01569 0.01530 1.92651 A70 1.90647 -0.00025 -0.00045 -0.00644 -0.00679 1.89969 A71 1.90799 -0.00018 0.00055 -0.00023 0.00036 1.90835 A72 1.87990 -0.00103 0.00008 -0.00490 -0.00465 1.87525 A73 1.91550 0.00032 -0.00077 -0.00262 -0.00345 1.91205 A74 1.94243 0.00031 0.00071 -0.00119 -0.00054 1.94189 A75 1.90678 -0.00065 -0.00080 -0.00873 -0.00996 1.89682 A76 1.87004 0.00016 -0.00111 0.00442 0.00341 1.87346 A77 1.90863 0.00044 0.00024 0.00382 0.00416 1.91279 A78 1.96139 0.00038 0.00053 -0.00513 -0.00442 1.95696 A79 1.87561 -0.00002 0.00009 0.00233 0.00250 1.87811 A80 1.94105 -0.00031 0.00103 0.00320 0.00413 1.94518 A81 1.89070 -0.00573 0.00253 -0.00819 -0.00565 1.88504 A82 1.88134 0.00002 0.00056 0.00086 0.00143 1.88277 A83 1.86298 -0.00010 0.00059 -0.00034 0.00025 1.86323 D1 1.03383 0.00118 -0.00567 -0.01314 -0.01884 1.01499 D2 -1.05192 -0.00029 -0.00456 -0.03177 -0.03629 -1.08821 D3 -3.14089 0.00027 -0.00731 -0.02079 -0.02810 3.11419 D4 1.19243 -0.00117 0.01381 -0.02331 -0.00940 1.18303 D5 -2.99239 -0.00049 0.01282 -0.01932 -0.00658 -2.99897 D6 -0.85835 -0.00027 0.01511 -0.01520 -0.00011 -0.85846 D7 1.05035 0.00007 -0.00029 0.00769 0.00727 1.05762 D8 -3.11769 -0.00033 -0.00190 -0.00264 -0.00459 -3.12228 D9 -0.99599 -0.00002 -0.00047 0.01580 0.01527 -0.98072 D10 -1.09574 0.00052 0.00204 0.00140 0.00339 -1.09235 D11 1.01940 0.00012 0.00044 -0.00894 -0.00847 1.01093 D12 3.14110 0.00043 0.00187 0.00951 0.01140 -3.13069 D13 3.06444 -0.00003 0.00143 -0.00368 -0.00234 3.06210 D14 -1.10361 -0.00043 -0.00018 -0.01401 -0.01420 -1.11780 D15 1.01810 -0.00012 0.00125 0.00443 0.00567 1.02377 D16 0.99286 0.00046 0.00547 0.02541 0.03073 1.02359 D17 -3.12196 0.00057 0.00475 0.01572 0.02045 -3.10152 D18 -1.09297 0.00058 0.00445 0.01825 0.02266 -1.07030 D19 3.12296 -0.00009 -0.01969 0.03182 0.01210 3.13507 D20 1.03508 -0.00026 -0.02300 0.02783 0.00486 1.03995 D21 -1.07249 0.00075 -0.02246 0.03447 0.01201 -1.06048 D22 -1.01075 0.00021 0.00410 0.02234 0.02651 -0.98424 D23 -3.07710 0.00011 0.00416 0.02003 0.02418 -3.05291 D24 1.08382 0.00026 0.00272 0.01904 0.02176 1.10558 D25 3.13097 -0.00038 0.00626 0.00907 0.01541 -3.13680 D26 1.06462 -0.00049 0.00632 0.00676 0.01308 1.07771 D27 -1.05765 -0.00033 0.00488 0.00577 0.01066 -1.04698 D28 1.02316 -0.00021 0.00457 0.01191 0.01646 1.03962 D29 -1.04319 -0.00032 0.00463 0.00960 0.01413 -1.02905 D30 3.11773 -0.00016 0.00319 0.00861 0.01172 3.12944 D31 2.05366 -0.00131 -0.00378 -0.35224 -0.35580 1.69786 D32 -2.11354 -0.00118 -0.00520 -0.34891 -0.35418 -2.46773 D33 -0.03180 -0.00127 -0.00450 -0.36123 -0.36587 -0.39768 D34 -0.90227 0.00020 -0.00269 0.00969 0.00709 -0.89519 D35 1.21119 -0.00019 -0.00411 0.00598 0.00191 1.21310 D36 -2.97576 -0.00001 -0.00239 0.01357 0.01121 -2.96454 D37 -2.98535 0.00068 -0.00074 0.02160 0.02089 -2.96447 D38 -0.87190 0.00029 -0.00216 0.01788 0.01571 -0.85619 D39 1.22435 0.00047 -0.00044 0.02547 0.02501 1.24936 D40 1.18902 0.00017 -0.00333 0.01147 0.00812 1.19714 D41 -2.98071 -0.00022 -0.00476 0.00775 0.00294 -2.97777 D42 -0.88446 -0.00003 -0.00304 0.01534 0.01224 -0.87222 D43 1.08393 -0.00046 0.00299 -0.07811 -0.07511 1.00883 D44 3.13727 -0.00002 -0.00148 -0.07040 -0.07182 3.06545 D45 -1.07704 -0.00002 0.00137 -0.06572 -0.06431 -1.14135 D46 -3.05066 -0.00055 0.00046 -0.08886 -0.08846 -3.13912 D47 -0.99733 -0.00011 -0.00402 -0.08114 -0.08517 -1.08250 D48 1.07155 -0.00011 -0.00117 -0.07646 -0.07767 0.99388 D49 -0.94617 -0.00028 0.00406 -0.07675 -0.07271 -1.01888 D50 1.10716 0.00016 -0.00041 -0.06903 -0.06942 1.03774 D51 -3.10715 0.00015 0.00244 -0.06435 -0.06192 3.11412 D52 -3.01210 0.00032 0.00506 0.03420 0.03912 -2.97298 D53 1.17853 0.00023 0.00672 0.03065 0.03747 1.21600 D54 -0.89732 -0.00024 0.00543 0.01876 0.02412 -0.87320 D55 -0.91642 0.00053 0.00710 0.03735 0.04433 -0.87208 D56 -3.00897 0.00044 0.00875 0.03380 0.04268 -2.96628 D57 1.19837 -0.00003 0.00746 0.02191 0.02933 1.22770 D58 1.17086 0.00004 0.00643 0.02880 0.03517 1.20604 D59 -0.92169 -0.00005 0.00808 0.02525 0.03352 -0.88817 D60 -2.99754 -0.00052 0.00679 0.01336 0.02016 -2.97737 D61 0.93026 -0.00036 -0.00137 -0.02942 -0.03086 0.89940 D62 -1.17647 -0.00062 0.00225 -0.02561 -0.02337 -1.19984 D63 2.99350 -0.00015 0.00107 -0.01851 -0.01753 2.97597 D64 3.02816 -0.00001 0.00084 -0.02038 -0.01959 3.00858 D65 0.92143 -0.00027 0.00447 -0.01656 -0.01210 0.90934 D66 -1.19178 0.00020 0.00328 -0.00947 -0.00626 -1.19804 D67 -1.15577 -0.00005 0.00111 -0.01994 -0.01883 -1.17460 D68 3.02068 -0.00031 0.00473 -0.01612 -0.01134 3.00935 D69 0.90748 0.00016 0.00355 -0.00903 -0.00550 0.90197 D70 -0.85610 -0.00001 -0.01930 -0.04415 -0.06358 -0.91968 D71 -2.94410 -0.00015 -0.02049 -0.05418 -0.07456 -3.01866 D72 1.24916 -0.00031 -0.01980 -0.05175 -0.07153 1.17762 D73 -2.92399 0.00063 -0.00698 0.02234 0.01545 -2.90854 D74 -0.81107 -0.00003 -0.00789 0.02199 0.01404 -0.79703 D75 1.28786 -0.00005 -0.00899 0.00742 -0.00159 1.28626 D76 -1.08946 0.00010 0.07504 -0.17377 -0.09881 -1.18827 D77 3.09493 0.00129 0.07508 -0.16225 -0.08710 3.00782 D78 1.04049 0.00027 0.07737 -0.18004 -0.10266 0.93783 D79 -3.04120 -0.00152 -0.00213 -0.01719 -0.01921 -3.06041 D80 1.12666 -0.00057 -0.00330 -0.02795 -0.03123 1.09543 D81 -0.97399 -0.00125 -0.00314 -0.02786 -0.03100 -1.00499 D82 -0.97285 0.00003 -0.00492 -0.00538 -0.01012 -0.98296 D83 -3.08817 0.00098 -0.00610 -0.01614 -0.02213 -3.11031 D84 1.09437 0.00030 -0.00594 -0.01604 -0.02191 1.07246 D85 1.12810 -0.00053 -0.00376 -0.00628 -0.01002 1.11808 D86 -0.98723 0.00042 -0.00493 -0.01704 -0.02204 -1.00927 D87 -3.08787 -0.00026 -0.00477 -0.01695 -0.02182 -3.10968 D88 -3.03706 -0.00136 -0.00273 -0.04601 -0.04872 -3.08577 D89 1.10990 -0.00048 -0.00151 -0.03603 -0.03763 1.07227 D90 -0.97707 -0.00061 -0.00138 -0.03189 -0.03323 -1.01030 D91 0.91691 0.00025 0.00940 0.03352 0.04277 0.95969 D92 3.07262 -0.00056 0.00952 0.01475 0.02403 3.09665 D93 -1.14688 -0.00055 0.01235 0.03200 0.04446 -1.10242 D94 3.00035 0.00138 0.00875 0.04733 0.05599 3.05634 D95 -1.12713 0.00056 0.00887 0.02856 0.03724 -1.08988 D96 0.93656 0.00058 0.01170 0.04581 0.05768 0.99423 D97 -1.15568 0.00049 0.01190 0.04461 0.05650 -1.09918 D98 1.00003 -0.00033 0.01203 0.02584 0.03775 1.03779 D99 3.06372 -0.00031 0.01486 0.04309 0.05818 3.12190 D100 2.92284 0.00017 -0.01820 0.06098 0.04263 2.96548 D101 0.82352 0.00001 -0.01618 0.05071 0.03467 0.85819 D102 -1.27980 0.00068 -0.01969 0.05686 0.03718 -1.24262 D103 -1.12669 -0.00046 0.00340 0.02738 0.03098 -1.09571 D104 3.10164 0.00044 0.00365 0.02797 0.03175 3.13339 D105 0.97240 0.00034 0.00272 0.03364 0.03644 1.00884 D106 -0.92446 -0.00006 -0.00859 -0.02831 -0.03668 -0.96114 D107 -3.05360 -0.00024 -0.00809 -0.01970 -0.02763 -3.08123 D108 1.12390 -0.00021 -0.00881 -0.02832 -0.03704 1.08686 D109 -3.01722 -0.00049 -0.00974 -0.02792 -0.03763 -3.05485 D110 1.13682 -0.00066 -0.00923 -0.01931 -0.02858 1.10825 D111 -0.96886 -0.00063 -0.00995 -0.02793 -0.03799 -1.00685 D112 1.13160 0.00069 -0.01065 -0.01570 -0.02629 1.10531 D113 -0.99754 0.00051 -0.01015 -0.00709 -0.01724 -1.01478 D114 -3.10323 0.00054 -0.01087 -0.01571 -0.02665 -3.12988 D115 -3.01661 -0.00041 0.00430 -0.31802 -0.31349 2.95308 D116 -0.87824 -0.00011 0.00207 -0.33533 -0.33352 -1.21176 D117 1.23551 -0.00090 0.00175 -0.34828 -0.34650 0.88902 D118 1.00152 0.00042 0.00193 0.00543 0.00725 1.00878 D119 3.07467 0.00043 0.00034 0.00197 0.00226 3.07693 D120 -1.06755 0.00026 0.00203 0.00433 0.00635 -1.06120 D121 3.07293 -0.00000 0.00136 0.00363 0.00492 3.07785 D122 -1.13711 0.00001 -0.00023 0.00017 -0.00007 -1.13718 D123 1.00385 -0.00016 0.00146 0.00252 0.00402 1.00787 D124 -1.09298 -0.00008 0.00181 -0.00238 -0.00058 -1.09356 D125 0.98017 -0.00007 0.00022 -0.00585 -0.00558 0.97459 D126 3.12113 -0.00024 0.00191 -0.00349 -0.00149 3.11964 D127 -1.04266 -0.00001 -0.00080 -0.02859 -0.02948 -1.07214 D128 -3.11710 -0.00030 -0.00044 -0.04096 -0.04133 3.12476 D129 1.06570 -0.00021 0.00003 -0.03389 -0.03383 1.03187 D130 3.11152 -0.00018 0.00456 0.01119 0.01557 3.12710 D131 1.01694 0.00028 0.00596 0.02211 0.02824 1.04517 D132 -1.08668 0.00027 0.00476 0.02041 0.02518 -1.06150 Item Value Threshold Converged? Maximum Force 0.005784 0.002500 NO RMS Force 0.000988 0.001667 YES Maximum Displacement 0.612535 0.010000 NO RMS Displacement 0.104348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417613 0.000000 3 O 1.400522 2.350197 0.000000 4 C 1.535022 2.396301 2.385777 0.000000 5 C 2.397931 1.442990 2.847787 2.875341 0.000000 6 C 2.371400 2.923858 1.424563 3.697140 3.543358 7 C 2.499988 2.862864 2.878636 1.525145 2.516948 8 O 2.470160 3.677971 2.841998 1.429297 4.200570 9 C 2.907860 2.460973 3.445977 2.510196 1.530605 10 C 3.670714 2.353923 4.204006 4.233663 1.524002 11 C 3.683264 4.282067 2.393958 4.761885 4.572176 12 O 3.767952 4.134056 4.211455 2.432118 3.739313 13 O 3.577640 2.955567 4.492096 2.989153 2.405958 14 O 4.041409 2.729140 4.405867 5.010061 2.415938 15 C 4.898543 5.366663 3.765575 6.129873 5.772233 16 O 4.139145 4.446059 2.863634 5.066320 4.274171 17 C 6.168825 6.666442 4.899073 7.254235 6.867614 18 O 5.095626 5.744106 4.144016 6.327163 6.444112 19 C 5.467396 5.837397 4.130865 6.253642 5.552103 20 C 6.413313 6.728967 5.108264 7.402347 6.606150 21 O 7.281697 7.696491 6.103784 8.473273 7.982133 22 O 6.149814 6.304093 4.921432 6.809467 5.704513 23 O 7.711316 8.084667 6.363686 8.594907 7.887913 24 H 1.099559 2.003105 2.060584 2.192099 3.299191 25 H 2.128063 2.574264 3.306572 1.096359 3.172710 26 H 2.659457 2.072305 2.526403 3.306222 1.096214 27 H 2.646340 3.341963 2.076031 3.996506 4.282858 28 H 2.662038 2.638243 2.081943 4.100341 3.149921 29 H 2.738063 3.271725 2.540960 2.139354 2.814377 30 H 2.928960 4.095774 3.533499 1.958088 4.814478 31 H 3.847796 3.391235 4.105150 3.449350 2.156779 32 H 4.520596 3.318852 4.871154 4.930812 2.158028 33 H 3.972790 2.631478 4.800120 4.340481 2.153925 34 H 3.900634 4.788637 2.562429 4.718915 5.110939 35 H 3.957544 4.611510 4.309686 2.513706 4.427085 36 H 4.067045 3.718345 4.947229 3.122105 3.219460 37 H 3.658090 2.360829 4.196533 4.747061 2.593773 38 H 5.066573 5.246860 4.092261 6.426046 5.612355 39 H 6.328030 7.027805 5.007222 7.254427 7.259506 40 H 6.037228 6.620489 5.102385 7.292829 7.310184 41 H 5.620505 6.222779 4.232851 6.222650 6.003461 42 H 6.546646 6.635919 5.355612 7.648569 6.459636 43 H 8.067736 8.528106 6.830509 9.184962 8.743931 44 H 5.838148 6.004155 4.673985 6.308318 5.272407 45 H 8.028501 8.302603 6.700356 8.845414 7.937900 6 7 8 9 10 6 C 0.000000 7 C 4.240687 0.000000 8 O 4.123446 2.392672 0.000000 9 C 4.539727 1.537548 3.753995 0.000000 10 C 4.581946 3.892062 5.622675 2.557536 0.000000 11 C 1.521136 5.035387 4.934243 5.447227 5.618337 12 O 5.610777 1.425033 2.838563 2.385346 4.923414 13 O 5.557610 2.424552 4.263302 1.422354 2.845683 14 O 4.327819 4.926248 6.327807 3.793171 1.417862 15 C 2.537450 6.519123 6.288633 6.823534 6.596304 16 O 2.380638 4.911365 5.426205 5.103446 5.217284 17 C 3.871208 7.452920 7.293027 7.811171 7.703659 18 O 2.935050 7.008255 6.309297 7.461006 7.317092 19 C 3.683039 5.966538 6.440694 6.239172 6.460397 20 C 4.277906 7.291989 7.585699 7.493580 7.352518 21 O 4.920590 8.761346 8.534968 9.042785 8.673966 22 O 4.660511 6.226209 7.138654 6.291800 6.448908 23 O 5.625122 8.398771 8.661660 8.668318 8.647483 24 H 2.570013 3.470103 2.796320 3.891879 4.352607 25 H 4.483220 2.136641 2.094920 2.715626 4.265586 26 H 3.057708 2.810608 4.425271 2.150544 2.146540 27 H 1.097662 4.860514 4.256226 5.257184 5.255711 28 H 1.098463 4.504021 4.823164 4.423478 3.880726 29 H 3.864800 1.098866 2.619278 2.169395 4.269808 30 H 4.687460 3.144280 0.968523 4.388098 6.138367 31 H 5.141643 2.154066 4.535440 1.102799 2.892646 32 H 5.275253 4.273149 6.281924 2.825029 1.094722 33 H 5.281701 4.132887 5.769520 2.778388 1.099259 34 H 2.150480 5.032904 4.571917 5.735170 6.328490 35 H 5.734198 1.935550 2.391223 3.220226 5.717460 36 H 6.146476 2.437066 4.176975 1.924617 3.792863 37 H 4.049765 4.959994 6.033733 3.995819 1.909919 38 H 2.746321 6.775945 6.804377 6.836413 6.197865 39 H 4.178916 7.476367 7.081559 8.038251 8.256270 40 H 3.851337 7.968077 7.267713 8.379878 8.096579 41 H 3.989942 5.961219 6.168805 6.489346 7.087552 42 H 4.415050 7.512878 8.019004 7.493834 6.990087 43 H 5.731970 9.404223 9.170112 9.737200 9.468773 44 H 4.699055 5.564291 6.642795 5.659097 6.098212 45 H 6.071447 8.485812 8.987528 8.662217 8.628701 11 12 13 14 15 11 C 0.000000 12 O 6.331874 0.000000 13 O 6.648100 2.715956 0.000000 14 O 5.337132 6.113448 4.172903 0.000000 15 C 1.539344 7.841607 7.966571 6.017784 0.000000 16 O 1.429026 6.178743 6.427658 5.017241 2.420339 17 C 2.506696 8.699876 9.062519 7.165580 1.528880 18 O 2.401429 8.289585 8.479020 6.729798 1.417752 19 C 2.378184 7.106582 7.618974 6.265571 2.869007 20 C 2.894571 8.503547 8.823694 6.886516 2.503856 21 O 3.744886 10.044097 10.245331 7.955183 2.387073 22 O 3.585228 7.272057 7.689419 6.341463 4.125136 23 O 4.171961 9.518468 10.037696 8.223267 3.729885 24 H 3.986413 4.603678 4.326234 4.507084 4.967532 25 H 5.695113 2.659302 2.629772 5.114263 6.985707 26 H 3.798280 4.116627 3.339421 2.650865 5.013124 27 H 2.153614 6.169907 6.108102 4.912939 2.699760 28 H 2.147025 5.925258 5.382378 3.388345 2.844341 29 H 4.355947 2.085712 3.364879 5.151618 5.884460 30 H 5.605265 3.404464 4.640639 6.814203 6.857054 31 H 5.820025 2.686513 2.082566 4.156093 7.206585 32 H 6.107992 5.168853 3.188844 2.029455 7.102658 33 H 6.460954 4.972009 2.485464 2.090404 7.447674 34 H 1.101598 6.195235 6.943373 6.218531 2.160154 35 H 6.380083 0.970841 3.574020 6.822459 7.887527 36 H 7.170762 2.184900 0.971632 5.132870 8.560648 37 H 5.243769 6.174836 4.251140 0.973072 5.863697 38 H 2.158222 8.159613 7.923005 5.423712 1.102665 39 H 2.748328 8.626678 9.307441 7.861831 2.148015 40 H 3.232425 9.255707 9.397373 7.402059 1.934810 41 H 2.622123 6.980517 7.877330 7.034683 3.250173 42 H 3.272911 8.785830 8.775697 6.371862 2.758868 43 H 4.443453 10.639812 10.985582 8.793009 3.223420 44 H 3.800886 6.510060 7.068515 6.202208 4.646531 45 H 4.677606 9.559634 10.049380 8.258895 4.427662 16 17 18 19 20 16 O 0.000000 17 C 2.845480 0.000000 18 O 3.647642 2.435559 0.000000 19 C 1.417217 2.478522 4.146577 0.000000 20 C 2.418050 1.523673 3.764236 1.526850 0.000000 21 O 4.135544 1.424661 2.843848 3.758205 2.444085 22 O 2.287329 3.689004 5.470528 1.395059 2.356803 23 O 3.676879 2.373117 4.803838 2.446438 1.421047 24 H 4.737049 6.350739 4.870242 6.063321 6.827698 25 H 6.023085 8.195900 7.103985 7.264991 8.373224 26 H 3.281814 5.974116 5.857542 4.507700 5.589239 27 H 3.329212 4.150476 2.532550 4.509508 4.884121 28 H 2.546935 4.189133 3.437638 3.914255 4.400106 29 H 4.107952 6.659038 6.484568 5.028550 6.417905 30 H 6.234473 7.933397 6.704975 7.280684 8.348938 31 H 5.215483 8.031743 8.002169 6.187038 7.510487 32 H 5.462444 8.056997 7.972964 6.560450 7.503338 33 H 6.192368 8.636355 8.037243 7.474260 8.375345 34 H 2.085687 2.761330 2.624158 2.639113 3.285517 35 H 6.368223 8.707449 8.223276 7.230242 8.618500 36 H 6.961469 9.605664 9.040158 8.083578 9.367073 37 H 5.188950 7.147579 6.383892 6.519755 7.076027 38 H 2.669079 2.144962 2.081569 3.252972 2.744418 39 H 3.228367 1.100064 2.658703 2.714665 2.138213 40 H 4.335754 2.498743 0.971816 4.636509 3.941451 41 H 2.067289 2.734704 4.289138 1.107180 2.165322 42 H 2.654048 2.158195 4.090255 2.135269 1.100640 43 H 4.710539 1.953089 3.653997 4.063801 2.680640 44 H 2.468324 4.394993 5.932727 1.928519 3.207909 45 H 3.902439 3.213802 5.613279 2.593393 1.938487 21 22 23 24 25 21 O 0.000000 22 O 4.793300 0.000000 23 O 2.852173 2.860723 0.000000 24 H 7.334158 6.896921 8.145169 0.000000 25 H 9.359727 7.786985 9.606209 2.473069 0.000000 26 H 7.122922 4.611627 6.840653 3.617804 3.886763 27 H 5.012309 5.611817 6.193938 2.366380 4.657134 28 H 5.101245 4.682867 5.811592 2.913081 4.745194 29 H 8.017110 5.276606 7.447217 3.762054 3.037325 30 H 9.109043 8.041874 9.443392 2.930947 2.164382 31 H 9.291852 6.001981 8.588284 4.888008 3.749047 32 H 9.047888 6.313285 8.711680 5.313270 5.029225 33 H 9.593998 7.510705 9.689595 4.520093 4.089937 34 H 4.064607 3.915279 4.325934 4.177705 5.721643 35 H 10.062362 7.514657 9.582202 4.676534 2.831484 36 H 10.843252 8.143302 10.526098 4.805991 2.713887 37 H 7.891418 6.789427 8.462244 3.910135 4.763309 38 H 2.610525 4.273899 4.045412 5.136113 7.193515 39 H 2.079960 3.996427 2.583372 6.500911 8.244199 40 H 2.386519 5.929801 4.812161 5.773244 8.052460 41 H 4.079603 2.071782 2.682657 6.198287 7.288951 42 H 2.690344 2.563372 2.091586 6.962016 8.548162 43 H 0.966341 4.995486 2.572462 8.161789 10.112843 44 H 5.607048 0.970503 3.730059 6.688490 7.283623 45 H 3.729473 2.494383 0.970983 8.566469 9.854588 26 27 28 29 30 26 H 0.000000 27 H 3.990315 0.000000 28 H 2.665427 1.786492 0.000000 29 H 2.664298 4.614964 4.235776 0.000000 30 H 5.170748 4.619468 5.377980 3.539946 0.000000 31 H 2.406835 5.987787 4.982086 2.427324 5.255462 32 H 2.474321 6.069909 4.570171 4.541417 6.879854 33 H 3.055097 5.813592 4.642821 4.749402 6.145056 34 H 4.391074 2.547527 3.051470 4.273649 5.236995 35 H 4.722449 6.195497 6.212438 2.354516 2.901797 36 H 4.044816 6.677949 6.103760 3.430629 4.508831 37 H 2.984306 4.438706 3.145612 5.270843 6.410270 38 H 4.872065 2.965643 2.608917 6.228061 7.365994 39 H 6.385882 4.389901 4.734358 6.627677 7.707829 40 H 6.699108 3.438266 4.228555 7.428782 7.640014 41 H 5.014880 4.719421 4.480324 4.951023 7.004478 42 H 5.452085 5.053962 4.260980 6.721656 8.775687 43 H 7.838806 5.861286 5.963798 8.593786 9.768559 44 H 4.206837 5.713802 4.769631 4.589881 7.580046 45 H 6.857253 6.760050 6.168389 7.513852 9.820815 31 32 33 34 35 31 H 0.000000 32 H 2.728680 0.000000 33 H 3.260730 1.780445 0.000000 34 H 6.112613 6.819003 7.113263 0.000000 35 H 3.577108 6.035141 5.784365 6.082346 0.000000 36 H 2.382220 4.037432 3.436129 7.337098 3.031227 37 H 4.580618 2.804800 2.250851 6.098507 6.805876 38 H 7.204351 6.685750 7.066614 3.063146 8.323997 39 H 8.266867 8.626243 9.157601 2.544136 8.517987 40 H 8.897402 8.731643 8.831720 3.461798 9.189987 41 H 6.456922 7.225253 8.047019 2.397033 6.964514 42 H 7.490705 7.096604 8.033584 3.943601 9.009571 43 H 9.922762 9.784368 10.416358 4.619585 10.624711 44 H 5.278619 5.902723 7.127129 4.024859 6.770045 45 H 8.461106 8.570290 9.699250 4.884572 9.683337 36 37 38 39 40 36 H 0.000000 37 H 5.206488 0.000000 38 H 8.613165 5.293489 0.000000 39 H 9.757335 7.816358 3.050063 0.000000 40 H 9.982119 7.059879 2.380065 2.782250 0.000000 41 H 8.229836 7.230653 3.918619 2.504053 4.809321 42 H 9.405073 6.615192 2.539395 3.054298 4.211729 43 H 11.548479 8.777078 3.529928 2.267976 3.166413 44 H 7.449500 6.689822 4.852994 4.583402 6.503589 45 H 10.528212 8.604807 4.629621 3.467051 5.682490 41 42 43 44 45 41 H 0.000000 42 H 3.058105 0.000000 43 H 4.255540 3.062462 0.000000 44 H 2.307867 3.460138 5.842654 0.000000 45 H 2.928163 2.325869 3.470561 3.361892 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940297 -1.060526 -0.877920 2 8 0 2.364238 0.192745 -1.387049 3 8 0 0.706275 -0.994686 -0.218894 4 6 0 2.998969 -1.565471 0.112301 5 6 0 2.488285 1.220656 -0.381946 6 6 0 -0.397523 -0.715120 -1.074961 7 6 0 3.139005 -0.571806 1.260817 8 8 0 2.675565 -2.842668 0.666438 9 6 0 3.481150 0.823573 0.713178 10 6 0 2.891052 2.474558 -1.148817 11 6 0 -1.667010 -0.681314 -0.237634 12 8 0 4.196048 -0.950716 2.138202 13 8 0 4.795886 0.822570 0.170445 14 8 0 1.923839 2.778751 -2.139927 15 6 0 -2.933012 -0.622232 -1.111320 16 8 0 -1.609477 0.485331 0.585619 17 6 0 -4.165019 -0.473709 -0.218251 18 8 0 -2.997842 -1.804412 -1.891236 19 6 0 -2.707385 0.600240 1.474382 20 6 0 -4.011913 0.737802 0.693001 21 8 0 -5.305442 -0.362363 -1.064830 22 8 0 -2.551621 1.758953 2.235506 23 8 0 -5.146750 0.771084 1.547641 24 1 0 1.869778 -1.712039 -1.760863 25 1 0 3.951145 -1.594264 -0.430408 26 1 0 1.505364 1.383912 0.075109 27 1 0 -0.484952 -1.492949 -1.844507 28 1 0 -0.267051 0.258335 -1.566878 29 1 0 2.181172 -0.532728 1.797972 30 1 0 3.151680 -3.517016 0.159874 31 1 0 3.406410 1.546998 1.542175 32 1 0 2.932852 3.330650 -0.467806 33 1 0 3.888719 2.328351 -1.586599 34 1 0 -1.711945 -1.588255 0.386031 35 1 0 4.024993 -1.873604 2.386295 36 1 0 5.346764 0.364527 0.826799 37 1 0 2.005076 2.058142 -2.788766 38 1 0 -2.868964 0.268863 -1.757631 39 1 0 -4.246471 -1.369291 0.415342 40 1 0 -3.876747 -1.816483 -2.305731 41 1 0 -2.754002 -0.299561 2.117838 42 1 0 -3.940147 1.651429 0.083457 43 1 0 -6.095348 -0.440737 -0.513720 44 1 0 -1.731402 1.671454 2.746839 45 1 0 -5.034047 1.537641 2.132873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4178747 0.1228310 0.1200002 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2265.3880327847 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88196696 A.U. after 14 cycles Convg = 0.4126D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004332172 RMS 0.000890047 Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.04D-01 RLast= 9.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00247 0.00379 0.00425 0.00472 Eigenvalues --- 0.00543 0.00595 0.00691 0.00712 0.00849 Eigenvalues --- 0.01207 0.01292 0.01339 0.01349 0.01369 Eigenvalues --- 0.01379 0.01443 0.02134 0.02836 0.02948 Eigenvalues --- 0.03198 0.03242 0.04312 0.04430 0.04639 Eigenvalues --- 0.04769 0.04811 0.04858 0.04911 0.05012 Eigenvalues --- 0.05185 0.05208 0.05364 0.05428 0.05600 Eigenvalues --- 0.05642 0.05796 0.05897 0.05913 0.06196 Eigenvalues --- 0.06320 0.06486 0.06622 0.06795 0.06898 Eigenvalues --- 0.06936 0.07330 0.07755 0.07890 0.08462 Eigenvalues --- 0.09027 0.09404 0.10324 0.11138 0.11252 Eigenvalues --- 0.11484 0.11737 0.12637 0.13612 0.13920 Eigenvalues --- 0.14067 0.14497 0.15055 0.15948 0.15986 Eigenvalues --- 0.16009 0.16110 0.16174 0.16369 0.16668 Eigenvalues --- 0.16891 0.17096 0.17794 0.18360 0.18783 Eigenvalues --- 0.19189 0.19621 0.19901 0.20002 0.21190 Eigenvalues --- 0.22901 0.24859 0.25753 0.26479 0.26841 Eigenvalues --- 0.26884 0.27134 0.27294 0.27827 0.28085 Eigenvalues --- 0.28791 0.29940 0.31364 0.34047 0.34187 Eigenvalues --- 0.34220 0.34242 0.34288 0.34331 0.34367 Eigenvalues --- 0.34374 0.34392 0.34420 0.34427 0.34558 Eigenvalues --- 0.34788 0.35689 0.37516 0.37728 0.37992 Eigenvalues --- 0.39068 0.39750 0.40495 0.40673 0.41208 Eigenvalues --- 0.41376 0.41524 0.41680 0.42561 0.42803 Eigenvalues --- 0.48929 0.51174 0.51314 0.51336 0.51393 Eigenvalues --- 0.51420 0.51500 0.51612 0.839241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06206207 RMS(Int)= 0.00346310 Iteration 2 RMS(Cart)= 0.00347903 RMS(Int)= 0.00004405 Iteration 3 RMS(Cart)= 0.00004173 RMS(Int)= 0.00001402 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67890 0.00008 0.00000 -0.00101 -0.00102 2.67788 R2 2.64660 -0.00114 0.00000 -0.00438 -0.00438 2.64223 R3 2.90077 0.00045 0.00000 -0.00219 -0.00218 2.89859 R4 2.07787 0.00042 0.00000 0.00043 0.00043 2.07830 R5 2.72686 0.00099 0.00000 0.00491 0.00492 2.73177 R6 2.69203 0.00026 0.00000 -0.00050 -0.00050 2.69153 R7 2.88211 0.00067 0.00000 0.00414 0.00413 2.88624 R8 2.70098 -0.00002 0.00000 -0.00050 -0.00050 2.70048 R9 2.07182 -0.00011 0.00000 0.00060 0.00060 2.07242 R10 2.89243 0.00130 0.00000 0.00147 0.00146 2.89389 R11 2.87995 0.00190 0.00000 0.00716 0.00716 2.88710 R12 2.07154 0.00075 0.00000 0.00039 0.00039 2.07193 R13 2.87453 -0.00277 0.00000 -0.00357 -0.00357 2.87096 R14 2.07428 0.00041 0.00000 -0.00020 -0.00020 2.07408 R15 2.07579 -0.00045 0.00000 -0.00084 -0.00084 2.07495 R16 2.90555 -0.00107 0.00000 0.00039 0.00040 2.90594 R17 2.69292 -0.00096 0.00000 0.00036 0.00036 2.69328 R18 2.07656 -0.00015 0.00000 -0.00041 -0.00041 2.07615 R19 1.83024 -0.00054 0.00000 -0.00135 -0.00135 1.82889 R20 2.68786 -0.00033 0.00000 -0.00242 -0.00242 2.68544 R21 2.08399 0.00012 0.00000 0.00154 0.00154 2.08553 R22 2.67937 0.00352 0.00000 0.00448 0.00448 2.68386 R23 2.06873 0.00009 0.00000 0.00012 0.00012 2.06884 R24 2.07730 -0.00141 0.00000 -0.00107 -0.00107 2.07623 R25 2.90894 -0.00028 0.00000 0.00444 0.00444 2.91337 R26 2.70047 0.00134 0.00000 0.00324 0.00324 2.70370 R27 2.08172 0.00008 0.00000 0.00027 0.00027 2.08198 R28 1.83462 0.00079 0.00000 0.00077 0.00077 1.83539 R29 1.83612 0.00142 0.00000 0.00230 0.00230 1.83841 R30 1.83884 -0.00265 0.00000 -0.00106 -0.00106 1.83778 R31 2.88916 -0.00163 0.00000 -0.00657 -0.00658 2.88258 R32 2.67916 -0.00066 0.00000 0.00275 0.00275 2.68191 R33 2.08373 -0.00007 0.00000 0.00045 0.00045 2.08418 R34 2.67815 0.00154 0.00000 0.00084 0.00085 2.67900 R35 2.87933 0.00058 0.00000 -0.00098 -0.00097 2.87836 R36 2.69222 -0.00236 0.00000 -0.01656 -0.01656 2.67566 R37 2.07882 0.00127 0.00000 0.00651 0.00651 2.08533 R38 1.83647 0.00013 0.00000 0.00158 0.00158 1.83804 R39 2.88533 0.00111 0.00000 0.00238 0.00238 2.88771 R40 2.63628 0.00095 0.00000 -0.00173 -0.00173 2.63455 R41 2.09227 -0.00045 0.00000 -0.00067 -0.00067 2.09160 R42 2.68539 -0.00028 0.00000 -0.00050 -0.00050 2.68489 R43 2.07991 -0.00045 0.00000 -0.00050 -0.00050 2.07941 R44 1.82612 0.00314 0.00000 0.00918 0.00918 1.83530 R45 1.83399 0.00027 0.00000 -0.00005 -0.00005 1.83394 R46 1.83489 -0.00004 0.00000 -0.00055 -0.00055 1.83434 A1 1.97245 -0.00069 0.00000 -0.00393 -0.00393 1.96851 A2 1.89256 0.00063 0.00000 0.00112 0.00110 1.89367 A3 1.82825 0.00031 0.00000 -0.00160 -0.00159 1.82666 A4 1.89610 -0.00032 0.00000 0.00384 0.00384 1.89995 A5 1.92752 0.00025 0.00000 0.00113 0.00112 1.92864 A6 1.94693 -0.00017 0.00000 -0.00084 -0.00083 1.94609 A7 1.98812 0.00018 0.00000 0.00542 0.00538 1.99350 A8 1.99234 -0.00048 0.00000 -0.00580 -0.00580 1.98655 A9 1.91218 -0.00056 0.00000 -0.00041 -0.00043 1.91175 A10 1.96925 0.00151 0.00000 0.01027 0.01028 1.97953 A11 1.86324 0.00006 0.00000 -0.00514 -0.00514 1.85810 A12 1.88705 -0.00094 0.00000 -0.00450 -0.00450 1.88255 A13 1.88613 0.00038 0.00000 -0.00059 -0.00060 1.88553 A14 1.94438 -0.00047 0.00000 0.00006 0.00006 1.94444 A15 1.94908 -0.00044 0.00000 0.00173 0.00171 1.95079 A16 1.83208 -0.00035 0.00000 -0.00475 -0.00475 1.82733 A17 1.89592 0.00058 0.00000 0.00085 0.00086 1.89677 A18 1.98455 0.00127 0.00000 0.00770 0.00772 1.99226 A19 1.89859 -0.00079 0.00000 -0.00776 -0.00777 1.89082 A20 1.90100 -0.00024 0.00000 0.00234 0.00235 1.90335 A21 1.89676 -0.00247 0.00000 0.00449 0.00449 1.90125 A22 1.92192 0.00136 0.00000 0.00059 0.00060 1.92251 A23 1.92943 0.00047 0.00000 -0.00405 -0.00405 1.92538 A24 1.91260 -0.00036 0.00000 -0.00644 -0.00644 1.90617 A25 1.90280 0.00110 0.00000 0.00228 0.00228 1.90509 A26 1.90020 -0.00010 0.00000 0.00306 0.00306 1.90326 A27 1.92143 0.00048 0.00000 -0.00145 -0.00147 1.91996 A28 1.93748 -0.00068 0.00000 -0.00165 -0.00164 1.93584 A29 1.88730 0.00026 0.00000 0.00299 0.00298 1.89029 A30 1.87082 -0.00025 0.00000 -0.00050 -0.00050 1.87032 A31 1.91325 0.00008 0.00000 0.00156 0.00157 1.91482 A32 1.93377 0.00013 0.00000 -0.00099 -0.00099 1.93278 A33 1.88406 0.00090 0.00000 0.00853 0.00853 1.89259 A34 1.92403 0.00009 0.00000 -0.00414 -0.00416 1.91987 A35 1.90368 0.00124 0.00000 0.01152 0.01152 1.91520 A36 1.90043 -0.00068 0.00000 -0.00508 -0.00507 1.89536 A37 1.91873 -0.00082 0.00000 -0.00366 -0.00364 1.91510 A38 1.88863 0.00051 0.00000 0.00172 0.00170 1.89033 A39 1.92831 -0.00035 0.00000 -0.00056 -0.00056 1.92775 A40 1.92621 0.00201 0.00000 0.00907 0.00906 1.93527 A41 1.91822 -0.00014 0.00000 -0.00599 -0.00600 1.91222 A42 1.90797 -0.00103 0.00000 -0.00254 -0.00258 1.90539 A43 1.86828 -0.00096 0.00000 -0.00230 -0.00228 1.86600 A44 1.94902 0.00016 0.00000 0.00550 0.00548 1.95450 A45 1.89347 -0.00007 0.00000 -0.00414 -0.00416 1.88931 A46 1.95497 -0.00056 0.00000 -0.00390 -0.00393 1.95105 A47 1.87723 0.00021 0.00000 0.00868 0.00869 1.88592 A48 1.90433 -0.00023 0.00000 -0.00645 -0.00645 1.89788 A49 1.90578 0.00067 0.00000 0.00515 0.00513 1.91091 A50 1.89587 0.00044 0.00000 0.00115 0.00113 1.89700 A51 1.92583 -0.00056 0.00000 -0.00474 -0.00473 1.92110 A52 1.85397 -0.00212 0.00000 0.00248 0.00248 1.85645 A53 1.84070 -0.00064 0.00000 -0.00582 -0.00582 1.83488 A54 1.82376 0.00433 0.00000 0.01372 0.01372 1.83748 A55 1.91232 -0.00035 0.00000 -0.00175 -0.00176 1.91056 A56 1.89423 0.00108 0.00000 0.01000 0.00998 1.90422 A57 1.89222 0.00003 0.00000 -0.00104 -0.00106 1.89117 A58 1.94496 -0.00122 0.00000 -0.01223 -0.01220 1.93275 A59 1.88671 0.00031 0.00000 0.00114 0.00115 1.88785 A60 1.93272 0.00017 0.00000 0.00400 0.00397 1.93669 A61 1.97826 -0.00060 0.00000 -0.00326 -0.00326 1.97500 A62 1.92369 0.00105 0.00000 0.00877 0.00874 1.93243 A63 1.88130 -0.00230 0.00000 -0.01257 -0.01256 1.86874 A64 1.89338 -0.00002 0.00000 0.00610 0.00601 1.89939 A65 1.95377 0.00146 0.00000 0.00126 0.00129 1.95506 A66 1.88631 -0.00043 0.00000 0.00354 0.00348 1.88979 A67 1.92475 0.00022 0.00000 -0.00685 -0.00684 1.91791 A68 1.86120 -0.00326 0.00000 0.00536 0.00536 1.86656 A69 1.92651 -0.00080 0.00000 -0.00037 -0.00038 1.92613 A70 1.89969 0.00045 0.00000 0.00026 0.00024 1.89993 A71 1.90835 -0.00006 0.00000 -0.00108 -0.00107 1.90728 A72 1.87525 0.00024 0.00000 -0.00527 -0.00526 1.86999 A73 1.91205 0.00032 0.00000 0.00276 0.00276 1.91480 A74 1.94189 -0.00016 0.00000 0.00364 0.00365 1.94554 A75 1.89682 0.00015 0.00000 -0.00007 -0.00007 1.89675 A76 1.87346 0.00041 0.00000 -0.00130 -0.00131 1.87215 A77 1.91279 -0.00014 0.00000 0.00232 0.00233 1.91511 A78 1.95696 -0.00030 0.00000 0.00046 0.00047 1.95743 A79 1.87811 -0.00023 0.00000 -0.00204 -0.00205 1.87606 A80 1.94518 0.00011 0.00000 0.00073 0.00073 1.94591 A81 1.88504 -0.00376 0.00000 -0.04367 -0.04367 1.84138 A82 1.88277 0.00034 0.00000 0.00317 0.00317 1.88594 A83 1.86323 -0.00010 0.00000 0.00149 0.00149 1.86472 D1 1.01499 0.00002 0.00000 0.01438 0.01437 1.02936 D2 -1.08821 0.00043 0.00000 0.01128 0.01128 -1.07693 D3 3.11419 0.00014 0.00000 0.01255 0.01255 3.12675 D4 1.18303 -0.00059 0.00000 -0.05246 -0.05245 1.13058 D5 -2.99897 -0.00046 0.00000 -0.05092 -0.05093 -3.04991 D6 -0.85846 -0.00072 0.00000 -0.04871 -0.04871 -0.90716 D7 1.05762 -0.00050 0.00000 -0.00244 -0.00245 1.05518 D8 -3.12228 -0.00109 0.00000 -0.00165 -0.00165 -3.12393 D9 -0.98072 -0.00069 0.00000 0.00130 0.00130 -0.97942 D10 -1.09235 0.00015 0.00000 -0.00069 -0.00070 -1.09305 D11 1.01093 -0.00044 0.00000 0.00009 0.00010 1.01103 D12 -3.13069 -0.00004 0.00000 0.00305 0.00304 -3.12764 D13 3.06210 0.00016 0.00000 -0.00416 -0.00417 3.05793 D14 -1.11780 -0.00043 0.00000 -0.00338 -0.00338 -1.12118 D15 1.02377 -0.00003 0.00000 -0.00043 -0.00043 1.02333 D16 1.02359 -0.00079 0.00000 -0.00885 -0.00887 1.01472 D17 -3.10152 0.00028 0.00000 -0.00152 -0.00154 -3.10305 D18 -1.07030 0.00009 0.00000 -0.00085 -0.00085 -1.07116 D19 3.13507 -0.00010 0.00000 0.02757 0.02757 -3.12055 D20 1.03995 0.00105 0.00000 0.03231 0.03231 1.07226 D21 -1.06048 -0.00001 0.00000 0.03072 0.03072 -1.02976 D22 -0.98424 -0.00018 0.00000 -0.00993 -0.00993 -0.99417 D23 -3.05291 0.00026 0.00000 -0.00736 -0.00737 -3.06028 D24 1.10558 0.00036 0.00000 -0.00707 -0.00707 1.09851 D25 -3.13680 -0.00109 0.00000 -0.01945 -0.01944 3.12694 D26 1.07771 -0.00065 0.00000 -0.01688 -0.01687 1.06083 D27 -1.04698 -0.00055 0.00000 -0.01658 -0.01658 -1.06356 D28 1.03962 -0.00020 0.00000 -0.01659 -0.01660 1.02302 D29 -1.02905 0.00024 0.00000 -0.01402 -0.01403 -1.04309 D30 3.12944 0.00034 0.00000 -0.01373 -0.01374 3.11571 D31 1.69786 -0.00043 0.00000 -0.02236 -0.02234 1.67552 D32 -2.46773 -0.00082 0.00000 -0.01942 -0.01943 -2.48716 D33 -0.39768 -0.00122 0.00000 -0.02293 -0.02293 -0.42061 D34 -0.89519 0.00002 0.00000 -0.00035 -0.00034 -0.89552 D35 1.21310 -0.00015 0.00000 -0.00012 -0.00011 1.21298 D36 -2.96454 -0.00024 0.00000 0.00308 0.00307 -2.96147 D37 -2.96447 -0.00009 0.00000 -0.00077 -0.00078 -2.96524 D38 -0.85619 -0.00026 0.00000 -0.00054 -0.00055 -0.85674 D39 1.24936 -0.00035 0.00000 0.00265 0.00263 1.25199 D40 1.19714 -0.00005 0.00000 -0.00329 -0.00328 1.19386 D41 -2.97777 -0.00022 0.00000 -0.00306 -0.00306 -2.98083 D42 -0.87222 -0.00031 0.00000 0.00013 0.00012 -0.87209 D43 1.00883 0.00078 0.00000 0.01843 0.01844 1.02727 D44 3.06545 0.00073 0.00000 0.01743 0.01743 3.08287 D45 -1.14135 -0.00006 0.00000 0.00723 0.00725 -1.13411 D46 -3.13912 0.00074 0.00000 0.02188 0.02187 -3.11725 D47 -1.08250 0.00070 0.00000 0.02088 0.02086 -1.06165 D48 0.99388 -0.00010 0.00000 0.01068 0.01068 1.00456 D49 -1.01888 0.00040 0.00000 0.01879 0.01880 -1.00008 D50 1.03774 0.00036 0.00000 0.01780 0.01779 1.05552 D51 3.11412 -0.00044 0.00000 0.00760 0.00761 3.12173 D52 -2.97298 0.00010 0.00000 -0.00413 -0.00414 -2.97712 D53 1.21600 -0.00052 0.00000 -0.01379 -0.01378 1.20222 D54 -0.87320 0.00015 0.00000 -0.00951 -0.00949 -0.88269 D55 -0.87208 0.00004 0.00000 -0.00454 -0.00456 -0.87664 D56 -2.96628 -0.00059 0.00000 -0.01419 -0.01419 -2.98048 D57 1.22770 0.00009 0.00000 -0.00991 -0.00990 1.21779 D58 1.20604 0.00036 0.00000 -0.00327 -0.00329 1.20274 D59 -0.88817 -0.00026 0.00000 -0.01293 -0.01293 -0.90110 D60 -2.97737 0.00041 0.00000 -0.00865 -0.00864 -2.98601 D61 0.89940 0.00077 0.00000 0.00970 0.00968 0.90908 D62 -1.19984 -0.00031 0.00000 0.00037 0.00036 -1.19948 D63 2.97597 0.00029 0.00000 0.00218 0.00216 2.97813 D64 3.00858 0.00006 0.00000 0.00656 0.00655 3.01513 D65 0.90934 -0.00102 0.00000 -0.00277 -0.00277 0.90656 D66 -1.19804 -0.00041 0.00000 -0.00097 -0.00097 -1.19901 D67 -1.17460 0.00010 0.00000 0.00596 0.00596 -1.16864 D68 3.00935 -0.00097 0.00000 -0.00337 -0.00337 3.00598 D69 0.90197 -0.00037 0.00000 -0.00156 -0.00157 0.90041 D70 -0.91968 0.00082 0.00000 0.02306 0.02305 -0.89663 D71 -3.01866 0.00080 0.00000 0.02610 0.02610 -2.99256 D72 1.17762 0.00078 0.00000 0.02507 0.02507 1.20269 D73 -2.90854 -0.00001 0.00000 0.03662 0.03664 -2.87191 D74 -0.79703 0.00037 0.00000 0.03651 0.03651 -0.76052 D75 1.28626 0.00026 0.00000 0.03598 0.03597 1.32224 D76 -1.18827 0.00150 0.00000 0.21212 0.21210 -0.97617 D77 3.00782 0.00111 0.00000 0.21563 0.21562 -3.05974 D78 0.93783 0.00170 0.00000 0.21897 0.21900 1.15683 D79 -3.06041 -0.00044 0.00000 -0.00344 -0.00345 -3.06386 D80 1.09543 0.00060 0.00000 0.00637 0.00638 1.10181 D81 -1.00499 -0.00025 0.00000 -0.00366 -0.00367 -1.00866 D82 -0.98296 -0.00008 0.00000 0.00831 0.00831 -0.97466 D83 -3.11031 0.00095 0.00000 0.01812 0.01813 -3.09217 D84 1.07246 0.00010 0.00000 0.00809 0.00809 1.08055 D85 1.11808 -0.00010 0.00000 0.00630 0.00630 1.12438 D86 -1.00927 0.00094 0.00000 0.01612 0.01613 -0.99314 D87 -3.10968 0.00009 0.00000 0.00608 0.00608 -3.10360 D88 -3.08577 0.00046 0.00000 0.00342 0.00345 -3.08233 D89 1.07227 0.00062 0.00000 -0.00013 -0.00016 1.07211 D90 -1.01030 -0.00000 0.00000 -0.00186 -0.00185 -1.01215 D91 0.95969 -0.00045 0.00000 -0.01108 -0.01106 0.94863 D92 3.09665 0.00053 0.00000 -0.01219 -0.01220 3.08445 D93 -1.10242 -0.00052 0.00000 -0.02406 -0.02409 -1.12651 D94 3.05634 -0.00011 0.00000 -0.00755 -0.00752 3.04882 D95 -1.08988 0.00086 0.00000 -0.00867 -0.00867 -1.09855 D96 0.99423 -0.00019 0.00000 -0.02053 -0.02055 0.97368 D97 -1.09918 -0.00046 0.00000 -0.00950 -0.00947 -1.10865 D98 1.03779 0.00051 0.00000 -0.01062 -0.01062 1.02717 D99 3.12190 -0.00054 0.00000 -0.02248 -0.02250 3.09940 D100 2.96548 -0.00064 0.00000 -0.00133 -0.00138 2.96409 D101 0.85819 -0.00015 0.00000 0.00191 0.00193 0.86013 D102 -1.24262 0.00016 0.00000 0.00594 0.00596 -1.23666 D103 -1.09571 0.00019 0.00000 -0.00190 -0.00188 -1.09759 D104 3.13339 0.00009 0.00000 0.00456 0.00458 3.13796 D105 1.00884 0.00005 0.00000 0.00060 0.00061 1.00945 D106 -0.96114 0.00009 0.00000 0.00516 0.00517 -0.95597 D107 -3.08123 0.00012 0.00000 0.00541 0.00541 -3.07581 D108 1.08686 -0.00017 0.00000 0.00397 0.00397 1.09084 D109 -3.05485 0.00131 0.00000 0.01426 0.01427 -3.04058 D110 1.10825 0.00135 0.00000 0.01451 0.01451 1.12276 D111 -1.00685 0.00105 0.00000 0.01307 0.01307 -0.99378 D112 1.10531 0.00040 0.00000 0.01964 0.01965 1.12496 D113 -1.01478 0.00044 0.00000 0.01989 0.01990 -0.99489 D114 -3.12988 0.00014 0.00000 0.01845 0.01846 -3.11142 D115 2.95308 0.00067 0.00000 0.16906 0.16908 3.12217 D116 -1.21176 0.00136 0.00000 0.17236 0.17237 -1.03939 D117 0.88902 0.00193 0.00000 0.17300 0.17296 1.06198 D118 1.00878 -0.00048 0.00000 -0.00100 -0.00099 1.00779 D119 3.07693 -0.00006 0.00000 -0.00238 -0.00237 3.07456 D120 -1.06120 -0.00027 0.00000 -0.00257 -0.00257 -1.06377 D121 3.07785 -0.00024 0.00000 -0.00402 -0.00401 3.07384 D122 -1.13718 0.00018 0.00000 -0.00540 -0.00540 -1.14257 D123 1.00787 -0.00003 0.00000 -0.00560 -0.00559 1.00228 D124 -1.09356 -0.00010 0.00000 -0.00120 -0.00119 -1.09475 D125 0.97459 0.00032 0.00000 -0.00257 -0.00257 0.97202 D126 3.11964 0.00011 0.00000 -0.00277 -0.00277 3.11688 D127 -1.07214 -0.00024 0.00000 -0.00420 -0.00421 -1.07635 D128 3.12476 0.00032 0.00000 -0.00090 -0.00090 3.12385 D129 1.03187 -0.00013 0.00000 -0.00309 -0.00309 1.02878 D130 3.12710 -0.00012 0.00000 -0.00285 -0.00285 3.12425 D131 1.04517 -0.00040 0.00000 -0.00220 -0.00220 1.04298 D132 -1.06150 0.00003 0.00000 -0.00041 -0.00040 -1.06190 Item Value Threshold Converged? Maximum Force 0.004332 0.002500 NO RMS Force 0.000890 0.001667 YES Maximum Displacement 0.474040 0.010000 NO RMS Displacement 0.063102 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417075 0.000000 3 O 1.398207 2.344761 0.000000 4 C 1.533866 2.395864 2.386254 0.000000 5 C 2.403863 1.445592 2.856391 2.875716 0.000000 6 C 2.364784 2.883707 1.424296 3.697097 3.504928 7 C 2.500446 2.862052 2.881660 1.527333 2.514096 8 O 2.477344 3.682292 2.854730 1.429032 4.204496 9 C 2.913070 2.465171 3.456654 2.510868 1.531379 10 C 3.674362 2.354700 4.209701 4.236919 1.527789 11 C 3.679231 4.241945 2.396032 4.769493 4.529189 12 O 3.767745 4.136694 4.212165 2.432736 3.738148 13 O 3.583042 2.970312 4.500153 2.984499 2.415387 14 O 4.061536 2.749694 4.417389 5.027843 2.428598 15 C 4.891793 5.309365 3.767037 6.139166 5.706019 16 O 4.131659 4.414323 2.867874 5.050272 4.230840 17 C 6.160818 6.610890 4.898800 7.263748 6.803060 18 O 5.112204 5.707859 4.160080 6.371136 6.403030 19 C 5.462620 5.810839 4.135185 6.245311 5.519474 20 C 6.405943 6.684287 5.111503 7.397160 6.547537 21 O 7.254386 7.611028 6.086840 8.466324 7.882952 22 O 6.146601 6.288529 4.929623 6.789183 5.680013 23 O 7.705196 8.044988 6.366342 8.594307 7.839397 24 H 1.099787 2.001620 2.059539 2.190653 3.303356 25 H 2.123390 2.568998 3.303642 1.096676 3.164325 26 H 2.667920 2.075333 2.540008 3.304502 1.096421 27 H 2.653423 3.312033 2.076138 4.019469 4.255573 28 H 2.637741 2.569918 2.078514 4.070328 3.074883 29 H 2.737776 3.266017 2.544730 2.143324 2.808992 30 H 2.931224 4.100202 3.535585 1.963059 4.820238 31 H 3.853392 3.393135 4.117825 3.452279 2.154297 32 H 4.524334 3.318450 4.883865 4.927628 2.157030 33 H 3.967765 2.625145 4.797599 4.340412 2.154924 34 H 3.903774 4.763655 2.563629 4.746936 5.094033 35 H 3.950539 4.607247 4.309119 2.506030 4.425001 36 H 4.045954 3.715110 4.930444 3.087545 3.220929 37 H 3.556642 2.289732 4.031284 4.681104 2.520048 38 H 5.050332 5.173986 4.090738 6.416072 5.521536 39 H 6.343714 7.001595 5.026509 7.298109 7.234703 40 H 6.052866 6.578845 5.118468 7.336613 7.259915 41 H 5.618611 6.204657 4.234973 6.228496 5.991727 42 H 6.536021 6.583362 5.359386 7.629897 6.380641 43 H 8.034640 8.418309 6.804388 9.175250 8.598729 44 H 5.843310 6.008281 4.689351 6.291228 5.274518 45 H 8.023879 8.271061 6.705357 8.837768 7.896059 6 7 8 9 10 6 C 0.000000 7 C 4.226340 0.000000 8 O 4.158198 2.390362 0.000000 9 C 4.514408 1.537757 3.751940 0.000000 10 C 4.529765 3.897824 5.628426 2.567787 0.000000 11 C 1.519249 5.026187 4.983221 5.422035 5.556863 12 O 5.599701 1.425222 2.824443 2.385228 4.934081 13 O 5.535563 2.420611 4.248741 1.421071 2.870503 14 O 4.276552 4.937251 6.349992 3.807776 1.420236 15 C 2.534475 6.505861 6.352154 6.781556 6.495366 16 O 2.387993 4.872385 5.437680 5.060489 5.167973 17 C 3.864809 7.441025 7.356634 7.770810 7.604668 18 O 2.946775 7.030917 6.413145 7.450917 7.236061 19 C 3.686679 5.939850 6.458544 6.209328 6.419972 20 C 4.279551 7.262109 7.621591 7.445495 7.270134 21 O 4.896602 8.728672 8.592380 8.971607 8.528043 22 O 4.668812 6.183281 7.133438 6.255352 6.426993 23 O 5.624294 8.377956 8.699987 8.631622 8.576637 24 H 2.582350 3.470684 2.806249 3.894070 4.351345 25 H 4.475867 2.138337 2.094972 2.707754 4.259056 26 H 3.023303 2.799101 4.429788 2.145620 2.151738 27 H 1.097554 4.867938 4.318459 5.248520 5.206915 28 H 1.098017 4.454844 4.829227 4.359253 3.790808 29 H 3.851532 1.098650 2.626617 2.170569 4.271664 30 H 4.714965 3.151184 0.967806 4.392494 6.145622 31 H 5.113054 2.156122 4.536216 1.103615 2.900904 32 H 5.232609 4.270183 6.281749 2.822443 1.094785 33 H 5.224396 4.142503 5.769351 2.792717 1.098693 34 H 2.144177 5.054659 4.640719 5.742180 6.294734 35 H 5.732696 1.937705 2.367499 3.220124 5.724466 36 H 6.107683 2.412768 4.125565 1.920314 3.821140 37 H 3.799152 4.887158 5.955778 3.961843 1.921152 38 H 2.743791 6.737409 6.848694 6.765722 6.065951 39 H 4.186910 7.508323 7.177491 8.043958 8.199588 40 H 3.863052 7.987712 7.375952 8.362068 8.000001 41 H 3.987873 5.961289 6.197800 6.488911 7.069421 42 H 4.421964 7.459617 8.042731 7.418364 6.883027 43 H 5.699134 9.348470 9.243222 9.624338 9.263962 44 H 4.714303 5.528076 6.628853 5.641974 6.113279 45 H 6.075184 8.456203 9.010827 8.623569 8.571750 11 12 13 14 15 11 C 0.000000 12 O 6.327403 0.000000 13 O 6.625637 2.709526 0.000000 14 O 5.262855 6.128703 4.208621 0.000000 15 C 1.541691 7.836242 7.927215 5.893095 0.000000 16 O 1.430738 6.136409 6.389277 4.965713 2.428058 17 C 2.504223 8.696370 9.023875 7.038219 1.525397 18 O 2.413110 8.325293 8.472687 6.621236 1.419205 19 C 2.377440 7.076072 7.591078 6.213971 2.874389 20 C 2.894007 8.473731 8.778040 6.784835 2.508173 21 O 3.728198 10.022257 10.174700 7.775177 2.366358 22 O 3.584907 7.216556 7.655202 6.316273 4.129042 23 O 4.169402 9.498480 10.001933 8.129102 3.729941 24 H 3.999025 4.603180 4.327437 4.528287 4.982131 25 H 5.695572 2.665564 2.616713 5.127495 6.985137 26 H 3.752842 4.104462 3.342456 2.659040 4.946807 27 H 2.147167 6.183893 6.104048 4.860178 2.690875 28 H 2.146718 5.877327 5.322220 3.308053 2.840354 29 H 4.347858 2.085018 3.362015 5.152864 5.874358 30 H 5.646726 3.407007 4.635417 6.838509 6.915730 31 H 5.789103 2.688568 2.081687 4.160222 7.155094 32 H 6.055382 5.166562 3.192278 2.029866 7.009462 33 H 6.398601 4.991117 2.520564 2.095829 7.345957 34 H 1.101738 6.225117 6.950422 6.166353 2.163154 35 H 6.393129 0.971249 3.559399 6.835290 7.905824 36 H 7.135089 2.159159 0.972847 5.167422 8.513087 37 H 4.961005 6.133488 4.307142 0.972513 5.536158 38 H 2.159660 8.125652 7.854903 5.268871 1.102900 39 H 2.763358 8.671249 9.313558 7.771763 2.151976 40 H 3.244717 9.289731 9.383333 7.273870 1.940333 41 H 2.619457 6.981136 7.875806 6.998366 3.252670 42 H 3.274802 8.728262 8.704184 6.251056 2.769380 43 H 4.411645 10.598115 10.877551 8.549585 3.199891 44 H 3.806508 6.456301 7.052199 6.216998 4.655412 45 H 4.676657 9.525257 10.011845 8.184389 4.431081 16 17 18 19 20 16 O 0.000000 17 C 2.845492 0.000000 18 O 3.660365 2.423664 0.000000 19 C 1.417666 2.479066 4.147919 0.000000 20 C 2.419150 1.523160 3.761028 1.528112 0.000000 21 O 4.121837 1.415899 2.816087 3.750743 2.437570 22 O 2.287153 3.685367 5.472166 1.394142 2.352579 23 O 3.677883 2.371345 4.789998 2.447673 1.420783 24 H 4.748474 6.361516 4.906085 6.073252 6.840502 25 H 6.001424 8.196317 7.140554 7.251480 8.359790 26 H 3.234969 5.907650 5.815257 4.472600 5.528461 27 H 3.332894 4.136407 2.538228 4.505664 4.879550 28 H 2.563321 4.183870 3.445544 3.929093 4.409374 29 H 4.065731 6.650450 6.508094 5.000069 6.388944 30 H 6.242206 7.992160 6.805313 7.293604 8.381136 31 H 5.162643 7.981368 7.983158 6.148873 7.449256 32 H 5.418946 7.964809 7.899577 6.527771 7.425188 33 H 6.142259 8.537888 7.954639 7.433492 8.293960 34 H 2.083930 2.763418 2.631537 2.634339 3.284367 35 H 6.342289 8.731363 8.281973 7.218057 8.613572 36 H 6.907847 9.560383 9.025733 8.042081 9.312447 37 H 4.934543 6.816516 6.082861 6.265111 6.775865 38 H 2.680442 2.142952 2.085801 3.265496 2.756018 39 H 3.246712 1.103508 2.641469 2.729141 2.142895 40 H 4.348600 2.489872 0.972651 4.638635 3.938927 41 H 2.066641 2.738207 4.283804 1.106827 2.168191 42 H 2.654313 2.159250 4.098508 2.134635 1.100376 43 H 4.635035 1.919144 3.678947 3.976102 2.564603 44 H 2.472336 4.395676 5.941644 1.929812 3.206301 45 H 3.904676 3.212655 5.604161 2.594611 1.939061 21 22 23 24 25 21 O 0.000000 22 O 4.781410 0.000000 23 O 2.854764 2.859190 0.000000 24 H 7.329241 6.908876 8.155468 0.000000 25 H 9.341127 7.762008 9.598318 2.466824 0.000000 26 H 7.024752 4.586821 6.790447 3.628475 3.878164 27 H 4.982971 5.613979 6.183563 2.393159 4.674805 28 H 5.073682 4.704954 5.820248 2.914955 4.703578 29 H 7.990053 5.229299 7.427808 3.763898 3.040156 30 H 9.164009 8.034338 9.477185 2.932600 2.175777 31 H 9.208141 5.953566 8.540956 4.891336 3.744289 32 H 8.906857 6.297771 8.647237 5.313169 5.012631 33 H 9.447292 7.487393 9.619394 4.505785 4.079921 34 H 4.057150 3.911094 4.321635 4.186980 5.744512 35 H 10.072869 7.475553 9.587740 4.667077 2.826624 36 H 10.769673 8.094178 10.482144 4.779125 2.674270 37 H 7.519281 6.575932 8.168606 3.826307 4.740482 38 H 2.585264 4.285855 4.054245 5.147228 7.170715 39 H 2.070160 4.006287 2.576560 6.526269 8.280591 40 H 2.361374 5.930337 4.797563 5.810329 8.088427 41 H 4.078598 2.073241 2.685400 6.202950 7.291541 42 H 2.682344 2.553914 2.091659 6.978739 8.519345 43 H 0.971200 4.873600 2.455873 8.166442 10.093150 44 H 5.598147 0.970478 3.728825 6.704802 7.264147 45 H 3.731506 2.493599 0.970690 8.578746 9.840317 26 27 28 29 30 26 H 0.000000 27 H 3.965057 0.000000 28 H 2.602741 1.787993 0.000000 29 H 2.648559 4.620747 4.191977 0.000000 30 H 5.175533 4.675754 5.379823 3.550887 0.000000 31 H 2.396225 5.974442 4.913936 2.430210 5.262880 32 H 2.481410 6.029516 4.492763 4.539724 6.880923 33 H 3.057509 5.759499 4.546889 4.754856 6.147073 34 H 4.370293 2.531359 3.048118 4.297957 5.293692 35 H 4.714451 6.218101 6.175789 2.365293 2.891677 36 H 4.038039 6.657396 6.030569 3.410819 4.468302 37 H 2.848596 4.204076 2.857975 5.151242 6.352612 38 H 4.785099 2.961968 2.604312 6.194247 7.407675 39 H 6.357766 4.382558 4.743613 6.663421 7.795370 40 H 6.648195 3.445794 4.236111 7.449701 7.746937 41 H 5.000376 4.705964 4.488895 4.951738 7.024939 42 H 5.371999 5.060070 4.275552 6.668957 8.798809 43 H 7.685012 5.848139 5.906771 8.540119 9.849793 44 H 4.210534 5.722896 4.798731 4.546614 7.564283 45 H 6.814308 6.755061 6.184766 7.484114 9.840499 31 32 33 34 35 31 H 0.000000 32 H 2.725232 0.000000 33 H 3.277489 1.777366 0.000000 34 H 6.118842 6.796238 7.078728 0.000000 35 H 3.585090 6.033698 5.794567 6.129184 0.000000 36 H 2.391577 4.053224 3.478358 7.330259 2.991355 37 H 4.533976 2.813548 2.346950 5.838975 6.746803 38 H 7.120602 6.559511 6.933307 3.065151 8.314331 39 H 8.267805 8.579879 9.101582 2.563883 8.588962 40 H 8.868604 8.641196 8.733463 3.472123 9.250311 41 H 6.456329 7.219785 8.028388 2.389639 6.981631 42 H 7.394779 6.987226 7.928167 3.944502 8.978392 43 H 9.783811 9.569776 10.218990 4.622306 10.629371 44 H 5.253107 5.927197 7.138925 4.026030 6.727608 45 H 8.410296 8.518927 9.642651 4.879412 9.672312 36 37 38 39 40 36 H 0.000000 37 H 5.250573 0.000000 38 H 8.538628 4.946854 0.000000 39 H 9.756796 7.515507 3.054246 0.000000 40 H 9.962203 6.745793 2.386745 2.761205 0.000000 41 H 8.214591 6.985014 3.927054 2.522095 4.805935 42 H 9.325345 6.312598 2.559404 3.059595 4.220864 43 H 11.442768 8.355548 3.471617 2.283119 3.211597 44 H 7.414760 6.519993 4.868503 4.600173 6.510942 45 H 10.480857 8.336975 4.644144 3.462391 5.672350 41 42 43 44 45 41 H 0.000000 42 H 3.058750 0.000000 43 H 4.207103 2.916154 0.000000 44 H 2.311291 3.452730 5.735172 0.000000 45 H 2.928543 2.327277 3.339936 3.358813 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950456 -1.043081 -0.918192 2 8 0 2.330036 0.239133 -1.387176 3 8 0 0.718480 -1.035045 -0.257017 4 6 0 3.029089 -1.546405 0.049259 5 6 0 2.442661 1.240351 -0.350540 6 6 0 -0.382056 -0.696353 -1.095305 7 6 0 3.145475 -0.584311 1.229758 8 8 0 2.760961 -2.849615 0.570684 9 6 0 3.455692 0.834268 0.723697 10 6 0 2.800016 2.527491 -1.091961 11 6 0 -1.652819 -0.691715 -0.262684 12 8 0 4.213149 -0.965536 2.093470 13 8 0 4.769590 0.874296 0.183777 14 8 0 1.801263 2.855617 -2.046893 15 6 0 -2.912607 -0.563337 -1.142040 16 8 0 -1.586761 0.415462 0.641090 17 6 0 -4.145588 -0.452769 -0.250765 18 8 0 -3.005163 -1.698033 -1.989413 19 6 0 -2.691011 0.477915 1.527942 20 6 0 -3.988299 0.686593 0.747799 21 8 0 -5.259256 -0.260968 -1.103834 22 8 0 -2.533799 1.580616 2.366373 23 8 0 -5.130466 0.667601 1.592618 24 1 0 1.897994 -1.666096 -1.822975 25 1 0 3.976644 -1.523125 -0.502372 26 1 0 1.463481 1.362634 0.127365 27 1 0 -0.482355 -1.432254 -1.903398 28 1 0 -0.234989 0.299532 -1.533740 29 1 0 2.188977 -0.584009 1.770261 30 1 0 3.238093 -3.498244 0.033773 31 1 0 3.366542 1.532722 1.573508 32 1 0 2.846670 3.358984 -0.381329 33 1 0 3.790096 2.414349 -1.554633 34 1 0 -1.710322 -1.636764 0.300701 35 1 0 4.078617 -1.905778 2.296375 36 1 0 5.318793 0.378084 0.815110 37 1 0 1.726370 2.072601 -2.618783 38 1 0 -2.830884 0.364545 -1.732586 39 1 0 -4.262638 -1.393828 0.313537 40 1 0 -3.882851 -1.668755 -2.407571 41 1 0 -2.749989 -0.464698 2.105065 42 1 0 -3.900588 1.642500 0.209864 43 1 0 -6.030946 -0.211778 -0.516207 44 1 0 -1.720692 1.453863 2.880784 45 1 0 -5.016326 1.385419 2.236007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4172295 0.1234899 0.1213102 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2268.6281066079 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88327634 A.U. after 12 cycles Convg = 0.4209D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006117420 RMS 0.000798276 Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.77D-01 RLast= 5.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00252 0.00386 0.00450 0.00492 Eigenvalues --- 0.00527 0.00580 0.00662 0.00733 0.00849 Eigenvalues --- 0.01206 0.01275 0.01341 0.01341 0.01350 Eigenvalues --- 0.01372 0.01380 0.02147 0.02806 0.02930 Eigenvalues --- 0.03220 0.03304 0.04290 0.04465 0.04649 Eigenvalues --- 0.04768 0.04798 0.04884 0.04914 0.04986 Eigenvalues --- 0.05145 0.05212 0.05357 0.05422 0.05625 Eigenvalues --- 0.05636 0.05792 0.05871 0.05924 0.06173 Eigenvalues --- 0.06312 0.06470 0.06622 0.06750 0.06898 Eigenvalues --- 0.06997 0.07337 0.07737 0.07889 0.08448 Eigenvalues --- 0.09023 0.09408 0.10141 0.11125 0.11254 Eigenvalues --- 0.11506 0.11739 0.12604 0.13627 0.13945 Eigenvalues --- 0.14211 0.14471 0.15637 0.15913 0.15979 Eigenvalues --- 0.16009 0.16121 0.16216 0.16305 0.16412 Eigenvalues --- 0.16839 0.17222 0.17800 0.18402 0.18806 Eigenvalues --- 0.19432 0.19618 0.19890 0.20464 0.21325 Eigenvalues --- 0.22169 0.24751 0.25761 0.26627 0.26873 Eigenvalues --- 0.26898 0.27138 0.27399 0.27931 0.27951 Eigenvalues --- 0.28305 0.30107 0.31695 0.33977 0.34189 Eigenvalues --- 0.34221 0.34243 0.34286 0.34323 0.34355 Eigenvalues --- 0.34374 0.34389 0.34394 0.34432 0.34556 Eigenvalues --- 0.34754 0.35620 0.37669 0.37698 0.37971 Eigenvalues --- 0.39235 0.40117 0.40464 0.41194 0.41340 Eigenvalues --- 0.41435 0.41586 0.41668 0.42263 0.43486 Eigenvalues --- 0.48968 0.50836 0.51230 0.51330 0.51383 Eigenvalues --- 0.51414 0.51455 0.51528 0.844941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.645 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.77029 -0.08667 0.28713 0.02925 Cosine: 0.931 > 0.710 Length: 0.791 GDIIS step was calculated using 4 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04749496 RMS(Int)= 0.00059448 Iteration 2 RMS(Cart)= 0.00112378 RMS(Int)= 0.00002261 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67788 0.00117 0.00209 0.00019 0.00227 2.68015 R2 2.64223 0.00131 0.00114 0.00044 0.00158 2.64381 R3 2.89859 0.00089 0.00156 0.00116 0.00270 2.90129 R4 2.07830 0.00052 -0.00034 0.00136 0.00102 2.07932 R5 2.73177 0.00021 -0.00237 0.00197 -0.00041 2.73136 R6 2.69153 0.00090 0.00098 0.00142 0.00240 2.69393 R7 2.88624 -0.00016 -0.00020 0.00359 0.00340 2.88964 R8 2.70048 -0.00089 0.00361 -0.00614 -0.00253 2.69795 R9 2.07242 -0.00020 -0.00161 0.00194 0.00033 2.07274 R10 2.89389 0.00009 0.00111 -0.00167 -0.00054 2.89334 R11 2.88710 -0.00102 -0.00215 0.00148 -0.00067 2.88643 R12 2.07193 0.00078 0.00163 0.00020 0.00182 2.07376 R13 2.87096 -0.00199 -0.00267 -0.00419 -0.00687 2.86410 R14 2.07408 0.00057 0.00115 0.00008 0.00123 2.07530 R15 2.07495 -0.00040 -0.00034 -0.00114 -0.00147 2.07348 R16 2.90594 -0.00118 -0.00559 0.00265 -0.00293 2.90301 R17 2.69328 -0.00142 0.00090 -0.00273 -0.00183 2.69145 R18 2.07615 -0.00012 -0.00057 0.00014 -0.00043 2.07572 R19 1.82889 0.00016 -0.00047 0.00105 0.00057 1.82946 R20 2.68544 -0.00004 0.00155 -0.00284 -0.00130 2.68414 R21 2.08553 -0.00030 -0.00052 0.00024 -0.00027 2.08526 R22 2.68386 -0.00057 0.00178 -0.00240 -0.00062 2.68324 R23 2.06884 0.00005 -0.00050 0.00081 0.00032 2.06916 R24 2.07623 -0.00068 -0.00187 0.00006 -0.00181 2.07442 R25 2.91337 -0.00184 -0.00521 -0.00099 -0.00617 2.90720 R26 2.70370 0.00002 0.00176 -0.00141 0.00037 2.70407 R27 2.08198 0.00004 -0.00044 0.00045 0.00001 2.08199 R28 1.83539 0.00051 0.00086 0.00052 0.00138 1.83677 R29 1.83841 0.00065 0.00008 0.00209 0.00217 1.84059 R30 1.83778 -0.00125 -0.00340 0.00118 -0.00222 1.83556 R31 2.88258 0.00110 0.00316 -0.00051 0.00266 2.88525 R32 2.68191 -0.00199 -0.00037 -0.00333 -0.00370 2.67821 R33 2.08418 -0.00038 -0.00065 -0.00035 -0.00101 2.08317 R34 2.67900 0.00132 0.00049 0.00317 0.00364 2.68264 R35 2.87836 0.00003 -0.00018 0.00103 0.00083 2.87918 R36 2.67566 0.00612 0.00616 0.00553 0.01169 2.68735 R37 2.08533 -0.00039 -0.00091 -0.00035 -0.00126 2.08407 R38 1.83804 -0.00092 -0.00047 -0.00084 -0.00131 1.83673 R39 2.88771 0.00072 -0.00068 0.00431 0.00361 2.89132 R40 2.63455 0.00154 0.00161 0.00131 0.00293 2.63748 R41 2.09160 -0.00039 -0.00043 -0.00072 -0.00114 2.09046 R42 2.68489 0.00013 0.00123 -0.00131 -0.00008 2.68481 R43 2.07941 -0.00030 -0.00008 -0.00066 -0.00074 2.07867 R44 1.83530 0.00032 -0.00084 0.00194 0.00110 1.83641 R45 1.83394 0.00032 0.00027 0.00032 0.00060 1.83453 R46 1.83434 0.00028 0.00031 0.00023 0.00054 1.83488 A1 1.96851 0.00098 0.00227 0.00171 0.00402 1.97253 A2 1.89367 -0.00038 0.00179 0.00102 0.00276 1.89643 A3 1.82666 0.00035 0.00140 0.00005 0.00147 1.82813 A4 1.89995 -0.00115 -0.00691 0.00233 -0.00458 1.89537 A5 1.92864 0.00023 0.00120 0.00085 0.00205 1.93069 A6 1.94609 0.00003 0.00064 -0.00625 -0.00558 1.94051 A7 1.99350 -0.00020 0.00168 0.00110 0.00282 1.99632 A8 1.98655 0.00222 0.00607 -0.00134 0.00473 1.99127 A9 1.91175 -0.00012 -0.00090 0.00856 0.00760 1.91935 A10 1.97953 0.00036 -0.00778 0.01126 0.00353 1.98306 A11 1.85810 0.00038 0.00356 -0.00114 0.00242 1.86052 A12 1.88255 -0.00043 0.00759 -0.01632 -0.00875 1.87381 A13 1.88553 0.00010 0.00158 0.00137 0.00293 1.88846 A14 1.94444 -0.00029 -0.00387 -0.00350 -0.00734 1.93710 A15 1.95079 0.00023 0.00199 -0.00186 0.00013 1.95092 A16 1.82733 0.00009 0.00313 -0.00032 0.00280 1.83013 A17 1.89677 -0.00014 0.00042 -0.00131 -0.00090 1.89588 A18 1.99226 -0.00009 -0.00129 0.00051 -0.00075 1.99151 A19 1.89082 -0.00004 -0.00193 0.00118 -0.00074 1.89009 A20 1.90335 -0.00005 -0.00225 0.00171 -0.00052 1.90283 A21 1.90125 -0.00331 -0.01158 0.00122 -0.01039 1.89086 A22 1.92251 0.00138 0.00268 0.00369 0.00632 1.92884 A23 1.92538 0.00122 0.00303 0.00008 0.00308 1.92846 A24 1.90617 0.00025 0.00305 -0.00729 -0.00423 1.90194 A25 1.90509 0.00091 0.00426 -0.00228 0.00199 1.90708 A26 1.90326 -0.00044 -0.00140 0.00442 0.00306 1.90632 A27 1.91996 0.00034 -0.00239 0.00675 0.00436 1.92432 A28 1.93584 -0.00065 -0.00279 -0.00600 -0.00881 1.92703 A29 1.89029 0.00014 0.00391 0.00240 0.00628 1.89657 A30 1.87032 -0.00020 0.00249 -0.00402 -0.00150 1.86882 A31 1.91482 0.00014 0.00011 0.00248 0.00252 1.91735 A32 1.93278 0.00023 -0.00141 -0.00149 -0.00289 1.92989 A33 1.89259 -0.00053 -0.00351 0.00228 -0.00123 1.89136 A34 1.91987 0.00004 -0.00035 -0.00119 -0.00155 1.91831 A35 1.91520 0.00008 0.00006 0.00595 0.00602 1.92122 A36 1.89536 -0.00027 -0.00423 -0.00167 -0.00590 1.88946 A37 1.91510 0.00016 0.00164 -0.00036 0.00129 1.91638 A38 1.89033 0.00027 0.00402 0.00091 0.00492 1.89526 A39 1.92775 -0.00028 -0.00120 -0.00375 -0.00490 1.92285 A40 1.93527 -0.00033 0.00207 -0.00053 0.00154 1.93681 A41 1.91222 0.00034 0.00442 -0.00341 0.00101 1.91323 A42 1.90539 0.00009 -0.00199 0.00165 -0.00035 1.90504 A43 1.86600 0.00007 -0.00325 0.00289 -0.00034 1.86566 A44 1.95450 -0.00013 0.00042 -0.00220 -0.00178 1.95273 A45 1.88931 -0.00002 -0.00162 0.00156 -0.00006 1.88925 A46 1.95105 0.00047 0.00642 -0.00650 -0.00007 1.95098 A47 1.88592 -0.00069 -0.00637 0.00358 -0.00286 1.88306 A48 1.89788 0.00001 -0.00027 0.00077 0.00057 1.89846 A49 1.91091 -0.00005 -0.00169 0.00003 -0.00166 1.90925 A50 1.89700 0.00005 0.00158 0.00339 0.00499 1.90199 A51 1.92110 0.00021 0.00023 -0.00130 -0.00106 1.92004 A52 1.85645 -0.00284 -0.00982 -0.00495 -0.01477 1.84168 A53 1.83488 0.00006 0.00055 -0.00291 -0.00236 1.83252 A54 1.83748 -0.00014 0.00780 -0.00534 0.00246 1.83993 A55 1.91056 0.00069 0.00113 0.00421 0.00540 1.91597 A56 1.90422 -0.00104 -0.00470 0.00114 -0.00358 1.90064 A57 1.89117 0.00025 0.00317 0.00213 0.00531 1.89648 A58 1.93275 0.00044 0.00038 -0.00189 -0.00154 1.93121 A59 1.88785 -0.00042 0.00121 -0.00482 -0.00361 1.88424 A60 1.93669 0.00010 -0.00108 -0.00062 -0.00170 1.93499 A61 1.97500 0.00042 -0.00182 0.00347 0.00175 1.97675 A62 1.93243 -0.00043 0.00447 0.00041 0.00491 1.93734 A63 1.86874 0.00041 -0.00372 0.00447 0.00076 1.86950 A64 1.89939 -0.00054 -0.00722 -0.00199 -0.00922 1.89017 A65 1.95506 0.00050 0.00476 0.00052 0.00525 1.96031 A66 1.88979 -0.00009 -0.00006 -0.00404 -0.00410 1.88569 A67 1.91791 0.00013 0.00129 0.00063 0.00200 1.91992 A68 1.86656 -0.00432 -0.01039 -0.01246 -0.02285 1.84371 A69 1.92613 -0.00073 -0.00473 0.00510 0.00036 1.92649 A70 1.89993 0.00033 0.00217 0.00021 0.00236 1.90229 A71 1.90728 -0.00002 0.00003 -0.00192 -0.00187 1.90541 A72 1.86999 0.00090 0.00267 0.00111 0.00375 1.87374 A73 1.91480 0.00003 0.00060 -0.00051 0.00012 1.91492 A74 1.94554 -0.00051 -0.00080 -0.00381 -0.00461 1.94093 A75 1.89675 0.00058 0.00331 0.00482 0.00815 1.90490 A76 1.87215 -0.00006 -0.00057 -0.00024 -0.00082 1.87132 A77 1.91511 -0.00035 -0.00189 -0.00016 -0.00207 1.91305 A78 1.95743 -0.00018 0.00119 -0.00133 -0.00014 1.95730 A79 1.87606 0.00002 -0.00034 0.00024 -0.00012 1.87594 A80 1.94591 -0.00001 -0.00167 -0.00309 -0.00475 1.94116 A81 1.84138 0.00439 0.01135 0.00650 0.01785 1.85923 A82 1.88594 0.00009 -0.00128 0.00084 -0.00044 1.88550 A83 1.86472 0.00002 -0.00053 0.00094 0.00041 1.86512 D1 1.02936 -0.00074 0.00370 0.00630 0.01003 1.03939 D2 -1.07693 0.00034 0.00973 0.00157 0.01132 -1.06561 D3 3.12675 0.00030 0.00735 0.00831 0.01568 -3.14075 D4 1.13058 0.00076 0.01248 -0.03247 -0.01997 1.11061 D5 -3.04991 0.00013 0.01142 -0.02847 -0.01706 -3.06696 D6 -0.90716 -0.00044 0.00844 -0.03417 -0.02573 -0.93289 D7 1.05518 -0.00006 -0.00168 -0.02036 -0.02201 1.03317 D8 -3.12393 -0.00045 0.00218 -0.02759 -0.02540 3.13385 D9 -0.97942 -0.00032 -0.00504 -0.02570 -0.03071 -1.01013 D10 -1.09305 -0.00031 -0.00129 -0.02455 -0.02581 -1.11886 D11 1.01103 -0.00071 0.00258 -0.03178 -0.02921 0.98182 D12 -3.12764 -0.00058 -0.00465 -0.02989 -0.03452 3.12103 D13 3.05793 0.00016 0.00144 -0.02314 -0.02170 3.03623 D14 -1.12118 -0.00024 0.00530 -0.03037 -0.02509 -1.14627 D15 1.02333 -0.00011 -0.00192 -0.02848 -0.03040 0.99293 D16 1.01472 -0.00023 -0.00869 0.01412 0.00544 1.02015 D17 -3.10305 -0.00014 -0.00699 0.01345 0.00644 -3.09661 D18 -1.07116 -0.00022 -0.00779 0.01466 0.00685 -1.06430 D19 -3.12055 -0.00003 -0.00654 0.06512 0.05856 -3.06199 D20 1.07226 0.00089 -0.00473 0.07107 0.06636 1.13862 D21 -1.02976 -0.00023 -0.00672 0.06314 0.05641 -0.97335 D22 -0.99417 -0.00047 -0.00686 0.02212 0.01526 -0.97891 D23 -3.06028 -0.00004 -0.00672 0.02656 0.01984 -3.04044 D24 1.09851 -0.00001 -0.00576 0.03059 0.02484 1.12336 D25 3.12694 -0.00056 -0.00156 0.01339 0.01182 3.13876 D26 1.06083 -0.00013 -0.00142 0.01783 0.01640 1.07724 D27 -1.06356 -0.00010 -0.00046 0.02186 0.02141 -1.04216 D28 1.02302 -0.00003 -0.00223 0.02607 0.02386 1.04688 D29 -1.04309 0.00041 -0.00210 0.03051 0.02844 -1.01465 D30 3.11571 0.00043 -0.00114 0.03453 0.03344 -3.13404 D31 1.67552 -0.00060 0.11840 -0.20486 -0.08654 1.58898 D32 -2.48716 -0.00083 0.11748 -0.19830 -0.08085 -2.56801 D33 -0.42061 -0.00114 0.12185 -0.20876 -0.08681 -0.50742 D34 -0.89552 -0.00003 -0.00167 -0.00646 -0.00814 -0.90367 D35 1.21298 0.00024 0.00018 -0.00387 -0.00369 1.20929 D36 -2.96147 -0.00021 -0.00381 -0.00588 -0.00971 -2.97118 D37 -2.96524 -0.00025 -0.00629 -0.00505 -0.01136 -2.97660 D38 -0.85674 0.00002 -0.00444 -0.00246 -0.00690 -0.86364 D39 1.25199 -0.00044 -0.00844 -0.00447 -0.01292 1.23907 D40 1.19386 -0.00009 -0.00120 -0.00845 -0.00966 1.18420 D41 -2.98083 0.00018 0.00065 -0.00586 -0.00520 -2.98602 D42 -0.87209 -0.00028 -0.00334 -0.00787 -0.01122 -0.88331 D43 1.02727 -0.00035 0.01898 0.00704 0.02602 1.05329 D44 3.08287 -0.00025 0.01899 0.00816 0.02715 3.11002 D45 -1.13411 -0.00002 0.01843 0.00903 0.02747 -1.10664 D46 -3.11725 -0.00005 0.02288 0.00480 0.02769 -3.08956 D47 -1.06165 0.00004 0.02290 0.00593 0.02882 -1.03282 D48 1.00456 0.00027 0.02233 0.00680 0.02914 1.03370 D49 -1.00008 -0.00021 0.01794 0.00792 0.02586 -0.97422 D50 1.05552 -0.00011 0.01795 0.00905 0.02699 1.08251 D51 3.12173 0.00011 0.01739 0.00992 0.02730 -3.13415 D52 -2.97712 -0.00011 -0.01236 0.02737 0.01505 -2.96207 D53 1.20222 0.00012 -0.00993 0.02898 0.01901 1.22123 D54 -0.88269 0.00026 -0.00645 0.02805 0.02160 -0.86110 D55 -0.87664 -0.00028 -0.01429 0.02822 0.01400 -0.86264 D56 -2.98048 -0.00006 -0.01185 0.02982 0.01796 -2.96252 D57 1.21779 0.00008 -0.00838 0.02890 0.02054 1.23834 D58 1.20274 -0.00014 -0.01155 0.02791 0.01638 1.21912 D59 -0.90110 0.00009 -0.00912 0.02952 0.02034 -0.88076 D60 -2.98601 0.00023 -0.00564 0.02859 0.02292 -2.96309 D61 0.90908 0.00029 0.00779 -0.01064 -0.00284 0.90625 D62 -1.19948 0.00006 0.00690 -0.01703 -0.01013 -1.20962 D63 2.97813 0.00014 0.00485 -0.01280 -0.00795 2.97019 D64 3.01513 -0.00042 0.00454 -0.01646 -0.01191 3.00322 D65 0.90656 -0.00065 0.00364 -0.02285 -0.01920 0.88736 D66 -1.19901 -0.00057 0.00160 -0.01862 -0.01702 -1.21602 D67 -1.16864 -0.00018 0.00439 -0.01924 -0.01485 -1.18349 D68 3.00598 -0.00041 0.00349 -0.02563 -0.02214 2.98383 D69 0.90041 -0.00033 0.00145 -0.02140 -0.01996 0.88045 D70 -0.89663 0.00078 0.01837 0.03708 0.05547 -0.84115 D71 -2.99256 0.00086 0.02136 0.03484 0.05617 -2.93639 D72 1.20269 0.00068 0.02052 0.03514 0.05567 1.25836 D73 -2.87191 -0.00027 -0.01202 0.01683 0.00480 -2.86711 D74 -0.76052 -0.00007 -0.01138 0.01890 0.00753 -0.75299 D75 1.32224 0.00019 -0.00610 0.01747 0.01137 1.33360 D76 -0.97617 0.00013 -0.03127 0.01008 -0.02118 -0.99735 D77 -3.05974 -0.00014 -0.03579 0.01274 -0.02306 -3.08280 D78 1.15683 -0.00009 -0.03206 0.01028 -0.02177 1.13506 D79 -3.06386 0.00045 0.00726 -0.00236 0.00486 -3.05900 D80 1.10181 0.00013 0.00902 -0.00336 0.00565 1.10746 D81 -1.00866 0.00047 0.01123 -0.00456 0.00666 -1.00200 D82 -0.97466 -0.00015 0.00220 -0.00199 0.00016 -0.97450 D83 -3.09217 -0.00047 0.00396 -0.00299 0.00095 -3.09123 D84 1.08055 -0.00012 0.00617 -0.00420 0.00195 1.08250 D85 1.12438 0.00011 0.00241 -0.00150 0.00090 1.12528 D86 -0.99314 -0.00022 0.00418 -0.00251 0.00169 -0.99145 D87 -3.10360 0.00013 0.00638 -0.00371 0.00270 -3.10091 D88 -3.08233 0.00040 0.01512 -0.01068 0.00441 -3.07792 D89 1.07211 0.00029 0.01222 -0.00499 0.00725 1.07936 D90 -1.01215 0.00013 0.01119 -0.00837 0.00280 -1.00935 D91 0.94863 -0.00024 -0.01272 -0.00227 -0.01498 0.93365 D92 3.08445 0.00038 -0.00655 0.00149 -0.00503 3.07942 D93 -1.12651 0.00047 -0.01081 0.00366 -0.00716 -1.13367 D94 3.04882 -0.00080 -0.01760 0.00068 -0.01691 3.03190 D95 -1.09855 -0.00019 -0.01143 0.00444 -0.00696 -1.10551 D96 0.97368 -0.00010 -0.01568 0.00661 -0.00910 0.96459 D97 -1.10865 -0.00067 -0.01789 -0.00440 -0.02229 -1.13094 D98 1.02717 -0.00006 -0.01172 -0.00064 -0.01234 1.01483 D99 3.09940 0.00003 -0.01597 0.00153 -0.01447 3.08493 D100 2.96409 0.00006 -0.00982 -0.01040 -0.02020 2.94390 D101 0.86013 -0.00040 -0.00844 -0.01517 -0.02362 0.83650 D102 -1.23666 -0.00023 -0.00951 -0.00744 -0.01696 -1.25362 D103 -1.09759 0.00041 -0.01000 0.01295 0.00293 -1.09466 D104 3.13796 -0.00046 -0.01177 0.00855 -0.00324 3.13473 D105 1.00945 -0.00003 -0.01217 0.01429 0.00211 1.01156 D106 -0.95597 0.00054 0.01200 0.01190 0.02390 -0.93207 D107 -3.07581 0.00046 0.00899 0.01089 0.01987 -3.05594 D108 1.09084 0.00071 0.01243 0.01488 0.02731 1.11814 D109 -3.04058 -0.00001 0.01042 0.00562 0.01604 -3.02454 D110 1.12276 -0.00010 0.00741 0.00461 0.01201 1.13477 D111 -0.99378 0.00015 0.01085 0.00860 0.01945 -0.97432 D112 1.12496 -0.00042 0.00576 0.00722 0.01299 1.13795 D113 -0.99489 -0.00051 0.00275 0.00621 0.00897 -0.98592 D114 -3.11142 -0.00026 0.00619 0.01020 0.01640 -3.09502 D115 3.12217 0.00047 0.05955 -0.01719 0.04234 -3.11868 D116 -1.03939 0.00052 0.06554 -0.01340 0.05218 -0.98721 D117 1.06198 0.00081 0.06957 -0.01773 0.05182 1.11380 D118 1.00779 -0.00054 -0.00242 -0.01590 -0.01831 0.98948 D119 3.07456 -0.00034 -0.00023 -0.01389 -0.01413 3.06044 D120 -1.06377 -0.00045 -0.00179 -0.01846 -0.02025 -1.08402 D121 3.07384 -0.00001 -0.00089 -0.01219 -0.01307 3.06078 D122 -1.14257 0.00019 0.00130 -0.01019 -0.00888 -1.15145 D123 1.00228 0.00008 -0.00025 -0.01475 -0.01500 0.98728 D124 -1.09475 -0.00006 0.00012 -0.01643 -0.01630 -1.11105 D125 0.97202 0.00013 0.00231 -0.01442 -0.01211 0.95991 D126 3.11688 0.00002 0.00076 -0.01899 -0.01823 3.09864 D127 -1.07635 -0.00006 0.01044 -0.01505 -0.00462 -1.08097 D128 3.12385 0.00012 0.01337 -0.02185 -0.00848 3.11537 D129 1.02878 -0.00019 0.01141 -0.01970 -0.00830 1.02048 D130 3.12425 0.00032 -0.00511 0.00703 0.00193 3.12617 D131 1.04298 -0.00025 -0.00953 0.00205 -0.00748 1.03550 D132 -1.06190 -0.00015 -0.00875 0.00486 -0.00389 -1.06580 Item Value Threshold Converged? Maximum Force 0.006117 0.002500 NO RMS Force 0.000798 0.001667 YES Maximum Displacement 0.216124 0.010000 NO RMS Displacement 0.047692 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418277 0.000000 3 O 1.399045 2.349592 0.000000 4 C 1.535296 2.400382 2.384205 0.000000 5 C 2.406874 1.445376 2.869994 2.876784 0.000000 6 C 2.370190 2.884021 1.425566 3.700214 3.507303 7 C 2.509781 2.863506 2.903076 1.529131 2.511223 8 O 2.480316 3.686611 2.839481 1.427693 4.197813 9 C 2.919351 2.464860 3.477883 2.514889 1.531091 10 C 3.677971 2.356786 4.218947 4.244129 1.527434 11 C 3.671825 4.213837 2.385145 4.755836 4.485129 12 O 3.768296 4.130116 4.230867 2.426068 3.733386 13 O 3.589856 2.973649 4.518344 2.995818 2.419688 14 O 4.076548 2.768932 4.424006 5.044477 2.429321 15 C 4.891868 5.295423 3.755312 6.131369 5.675021 16 O 4.101611 4.344863 2.863776 5.018306 4.141623 17 C 6.159281 6.583992 4.890707 7.253122 6.749003 18 O 5.127702 5.723799 4.141750 6.374908 6.398297 19 C 5.432535 5.737264 4.126524 6.206098 5.412170 20 C 6.390203 6.634064 5.106388 7.371224 6.468325 21 O 7.259989 7.594881 6.083010 8.464203 7.842062 22 O 6.105803 6.193884 4.927029 6.740016 5.548588 23 O 7.683210 7.988131 6.353003 8.557957 7.748085 24 H 1.100329 2.004137 2.062116 2.188318 3.306658 25 H 2.126595 2.590234 3.303988 1.096849 3.186846 26 H 2.667867 2.075221 2.551396 3.295981 1.097387 27 H 2.694481 3.357307 2.082199 4.053399 4.292436 28 H 2.622746 2.549343 2.081191 4.059099 3.073474 29 H 2.765845 3.282510 2.590214 2.149389 2.815080 30 H 2.895261 4.086405 3.469842 1.961268 4.812269 31 H 3.861068 3.390416 4.144028 3.457229 2.149544 32 H 4.528872 3.321056 4.902545 4.925917 2.157580 33 H 3.962143 2.613322 4.798299 4.352207 2.153648 34 H 3.899004 4.738243 2.540883 4.729837 5.041392 35 H 3.922194 4.574276 4.310351 2.461585 4.405726 36 H 4.049504 3.716440 4.945184 3.094275 3.223201 37 H 3.586946 2.323667 4.046754 4.718181 2.532162 38 H 5.049420 5.161567 4.088785 6.411761 5.504307 39 H 6.343362 6.976158 5.012201 7.286834 7.176934 40 H 6.071457 6.598858 5.098826 7.342072 7.253672 41 H 5.587225 6.131575 4.215804 6.182335 5.877106 42 H 6.534664 6.547643 5.375073 7.620531 6.322048 43 H 8.047554 8.397331 6.812105 9.182796 8.545270 44 H 5.796514 5.904228 4.687655 6.235145 5.129954 45 H 7.997034 8.205005 6.695548 8.795891 7.794743 6 7 8 9 10 6 C 0.000000 7 C 4.241660 0.000000 8 O 4.156708 2.383154 0.000000 9 C 4.524801 1.536207 3.747893 0.000000 10 C 4.524345 3.895538 5.629200 2.566626 0.000000 11 C 1.515614 5.010961 4.973530 5.390620 5.499604 12 O 5.614591 1.424255 2.815444 2.381877 4.929407 13 O 5.545144 2.419861 4.257642 1.420386 2.879202 14 O 4.267062 4.937168 6.359568 3.806917 1.419909 15 C 2.528703 6.494427 6.344613 6.758318 6.451559 16 O 2.382688 4.839265 5.419809 4.994944 5.052031 17 C 3.863480 7.418525 7.352523 7.726905 7.528694 18 O 2.940212 7.027800 6.409671 7.446610 7.230791 19 C 3.684212 5.886217 6.435987 6.118326 6.280043 20 C 4.280759 7.223971 7.605349 7.378340 7.159694 21 O 4.897211 8.716004 8.595492 8.939604 8.465049 22 O 4.667946 6.119515 7.106360 6.142072 6.248625 23 O 5.621006 8.323864 8.672964 8.547882 8.453542 24 H 2.601450 3.475426 2.816540 3.894608 4.356032 25 H 4.482834 2.142213 2.088811 2.727160 4.293748 26 H 3.024934 2.791221 4.407835 2.145532 2.151759 27 H 1.098202 4.906787 4.341676 5.288725 5.241769 28 H 1.097237 4.462908 4.815644 4.364242 3.778991 29 H 3.889640 1.098424 2.613459 2.170885 4.273516 30 H 4.655135 3.165242 0.968108 4.408823 6.150134 31 H 5.125147 2.158332 4.531056 1.103470 2.888522 32 H 5.241636 4.257218 6.271259 2.809326 1.094953 33 H 5.205598 4.150458 5.779458 2.803584 1.097736 34 H 2.141427 5.025106 4.628687 5.697501 6.233462 35 H 5.734392 1.927199 2.325459 3.207249 5.704742 36 H 6.115836 2.407942 4.130461 1.918878 3.829894 37 H 3.793062 4.907925 5.989692 3.977469 1.921745 38 H 2.740086 6.738530 6.843019 6.757132 6.033048 39 H 4.182676 7.480307 7.173367 7.994910 8.123055 40 H 3.855123 7.980549 7.373454 8.354346 7.994536 41 H 3.983650 5.890849 6.169214 6.383653 6.928731 42 H 4.439790 7.442952 8.041496 7.372928 6.787463 43 H 5.708498 9.338967 9.265104 9.584201 9.177503 44 H 4.714064 5.455003 6.598126 5.514004 5.922785 45 H 6.074488 8.396210 8.979939 8.529727 8.433153 11 12 13 14 15 11 C 0.000000 12 O 6.320134 0.000000 13 O 6.597953 2.696981 0.000000 14 O 5.193612 6.126385 4.224819 0.000000 15 C 1.538424 7.829722 7.909334 5.838105 0.000000 16 O 1.430933 6.118588 6.321453 4.824758 2.424081 17 C 2.507470 8.683059 8.985797 6.943569 1.526807 18 O 2.405771 8.322423 8.481105 6.618056 1.417250 19 C 2.380581 7.039046 7.500410 6.049620 2.877889 20 C 2.897349 8.447427 8.711466 6.648337 2.513942 21 O 3.735088 10.017125 10.148278 7.693552 2.373056 22 O 3.589973 7.171900 7.535122 6.107938 4.134033 23 O 4.167578 9.456187 9.919610 7.982383 3.732926 24 H 4.021303 4.594027 4.324523 4.555386 5.013947 25 H 5.686358 2.647350 2.645999 5.176505 6.984934 26 H 3.698475 4.099846 3.346087 2.648890 4.906745 27 H 2.141364 6.218750 6.151183 4.897273 2.675886 28 H 2.144417 5.883351 5.318876 3.291637 2.844251 29 H 4.350580 2.081974 3.360747 5.154354 5.877681 30 H 5.586454 3.440795 4.678351 6.842189 6.852401 31 H 5.753330 2.697543 2.077514 4.140486 7.124517 32 H 6.008219 5.149148 3.179807 2.029459 6.976786 33 H 6.337606 4.998354 2.545747 2.093573 7.294744 34 H 1.101743 6.204850 6.915899 6.099473 2.163998 35 H 6.392386 0.971979 3.527466 6.817961 7.901506 36 H 7.108993 2.140422 0.973998 5.182598 8.494981 37 H 4.904496 6.150979 4.338282 0.971338 5.489664 38 H 2.160367 8.130282 7.845710 5.220059 1.102368 39 H 2.763705 8.653564 9.274133 7.680329 2.145866 40 H 3.226092 9.282537 9.392201 7.271443 1.922470 41 H 2.622101 6.927274 7.776270 6.842329 3.259778 42 H 3.291527 8.721569 8.654851 6.122563 2.786914 43 H 4.430229 10.599860 10.842334 8.437387 3.213803 44 H 3.811987 6.405008 6.917435 6.002780 4.659823 45 H 4.676523 9.477857 9.915938 8.019497 4.436023 16 17 18 19 20 16 O 0.000000 17 C 2.847735 0.000000 18 O 3.653545 2.421975 0.000000 19 C 1.419595 2.488206 4.147373 0.000000 20 C 2.422599 1.523597 3.761729 1.530021 0.000000 21 O 4.126833 1.422087 2.822607 3.765368 2.447291 22 O 2.291912 3.694808 5.473534 1.395692 2.358610 23 O 3.680571 2.370953 4.785581 2.449136 1.420742 24 H 4.743109 6.396969 4.959419 6.075852 6.858120 25 H 5.969552 8.191977 7.156293 7.212605 8.337596 26 H 3.137644 5.841486 5.794667 4.354255 5.441844 27 H 3.326060 4.127426 2.523178 4.502243 4.874390 28 H 2.549761 4.186867 3.454056 3.921163 4.414052 29 H 4.059634 6.640045 6.511616 4.964434 6.366952 30 H 6.185155 7.938788 6.740393 7.238131 8.324109 31 H 5.094562 7.924463 7.968676 6.044521 7.368775 32 H 5.315124 7.894084 7.900554 6.388247 7.319062 33 H 6.027241 8.460123 7.943023 7.298886 8.183511 34 H 2.083347 2.771929 2.627382 2.635324 3.283897 35 H 6.346998 8.734645 8.269938 7.217199 8.614514 36 H 6.848138 9.524516 9.029372 7.958726 9.250463 37 H 4.810232 6.738507 6.091219 6.127478 6.659489 38 H 2.681250 2.141094 2.082497 3.274101 2.770194 39 H 3.251574 1.102841 2.627420 2.742163 2.139723 40 H 4.326185 2.458313 0.971956 4.616701 3.914451 41 H 2.066503 2.756752 4.286557 1.106222 2.169502 42 H 2.666597 2.157829 4.112703 2.135924 1.099982 43 H 4.644483 1.937236 3.701050 3.995799 2.567591 44 H 2.479075 4.405759 5.941864 1.931109 3.211511 45 H 3.909045 3.212939 5.601680 2.592856 1.939507 21 22 23 24 25 21 O 0.000000 22 O 4.795594 0.000000 23 O 2.869761 2.870329 0.000000 24 H 7.370607 6.895538 8.170621 0.000000 25 H 9.346518 7.708889 9.565856 2.454593 0.000000 26 H 6.974195 4.452617 6.690727 3.634054 3.890178 27 H 4.972841 5.611989 6.173757 2.456601 4.715908 28 H 5.080043 4.695183 5.823015 2.903009 4.696014 29 H 7.989964 5.189773 7.385371 3.791953 3.046339 30 H 9.113686 7.982354 9.413246 2.885235 2.183198 31 H 9.163147 5.824768 8.439514 4.894515 3.763095 32 H 8.851288 6.114367 8.523070 5.318992 5.034241 33 H 9.378815 7.315956 9.498309 4.492670 4.119916 34 H 4.071908 3.913267 4.312781 4.222055 5.732797 35 H 10.080279 7.478386 9.579845 4.623063 2.751574 36 H 10.745099 7.985294 10.403031 4.771926 2.692710 37 H 7.449656 6.399911 8.046497 3.868570 4.807838 38 H 2.581600 4.296825 4.068389 5.166681 7.173009 39 H 2.076429 4.021418 2.567971 6.567648 8.275644 40 H 2.339663 5.910683 4.767176 5.871474 8.109650 41 H 4.105029 2.070918 2.681738 6.211660 7.246448 42 H 2.681673 2.553302 2.088007 7.004580 8.513701 43 H 0.971784 4.885336 2.469495 8.218994 10.106104 44 H 5.612972 0.970793 3.736102 6.683692 7.201733 45 H 3.745194 2.502900 0.970978 8.586696 9.800606 26 27 28 29 30 26 H 0.000000 27 H 3.990579 0.000000 28 H 2.618173 1.789831 0.000000 29 H 2.649117 4.671994 4.229843 0.000000 30 H 5.144657 4.632175 5.312246 3.547327 0.000000 31 H 2.394164 6.010719 4.926309 2.428480 5.281873 32 H 2.492247 6.072131 4.506697 4.532071 6.879340 33 H 3.056866 5.782800 4.510545 4.765238 6.166837 34 H 4.298904 2.533799 3.044744 4.275518 5.235515 35 H 4.702893 6.229992 6.166380 2.372537 2.885283 36 H 4.038022 6.700308 6.026708 3.401230 4.519992 37 H 2.847933 4.249196 2.827858 5.175793 6.373227 38 H 4.769135 2.942504 2.612656 6.216473 7.344017 39 H 6.282472 4.372016 4.743028 6.641635 7.744344 40 H 6.622550 3.434774 4.245097 7.445107 7.685929 41 H 4.868820 4.705322 4.478778 4.889127 6.968341 42 H 5.313634 5.069399 4.298388 6.673178 8.755497 43 H 7.620427 5.850978 5.912211 8.543204 9.822829 44 H 4.062987 5.723610 4.786664 4.498323 7.515642 45 H 6.708262 6.748362 6.189274 7.437802 9.777472 31 32 33 34 35 31 H 0.000000 32 H 2.699468 0.000000 33 H 3.282706 1.776689 0.000000 34 H 6.064227 6.735834 7.020017 0.000000 35 H 3.598545 6.010085 5.778666 6.120700 0.000000 36 H 2.390498 4.040709 3.506625 7.295505 2.954894 37 H 4.531658 2.814021 2.337985 5.794411 6.744822 38 H 7.110102 6.546783 6.885020 3.067660 8.316340 39 H 8.202979 8.503337 9.027532 2.570670 8.591453 40 H 8.846527 8.639698 8.723874 3.455690 9.234946 41 H 6.332273 7.072111 7.896384 2.390779 6.969532 42 H 7.338640 6.900838 7.828118 3.955374 8.994681 43 H 9.726022 9.485068 10.130525 4.658223 10.654439 44 H 5.107464 5.726661 6.958273 4.027606 6.730964 45 H 8.298016 8.377305 9.506557 4.869735 9.665116 36 37 38 39 40 36 H 0.000000 37 H 5.282419 0.000000 38 H 8.530050 4.893760 0.000000 39 H 9.718683 7.446414 3.047260 0.000000 40 H 9.965617 6.756526 2.372434 2.716166 0.000000 41 H 8.119537 6.861390 3.937163 2.548179 4.787917 42 H 9.281630 6.198738 2.588851 3.055526 4.210639 43 H 11.413031 8.262230 3.463404 2.323495 3.203881 44 H 7.292187 6.341704 4.879131 4.616298 6.491628 45 H 10.389248 8.198812 4.662800 3.455594 5.644823 41 42 43 44 45 41 H 0.000000 42 H 3.059040 0.000000 43 H 4.251115 2.886150 0.000000 44 H 2.305364 3.455513 5.751383 0.000000 45 H 2.916561 2.324925 3.344258 3.363562 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955057 -1.140471 -0.833860 2 8 0 2.307314 0.105940 -1.411687 3 8 0 0.716955 -1.111327 -0.183029 4 6 0 3.034691 -1.532125 0.185029 5 6 0 2.399041 1.196582 -0.467655 6 6 0 -0.388024 -0.852618 -1.045774 7 6 0 3.145160 -0.458039 1.267793 8 8 0 2.778358 -2.773853 0.841314 9 6 0 3.426151 0.911664 0.631484 10 6 0 2.719410 2.424514 -1.317714 11 6 0 -1.638655 -0.737418 -0.197401 12 8 0 4.232559 -0.744029 2.142022 13 8 0 4.738706 0.929993 0.088933 14 8 0 1.692876 2.666291 -2.268457 15 6 0 -2.912751 -0.711497 -1.059234 16 8 0 -1.549209 0.476456 0.554980 17 6 0 -4.132433 -0.477046 -0.171231 18 8 0 -3.025916 -1.944701 -1.748435 19 6 0 -2.631102 0.658642 1.455849 20 6 0 -3.950553 0.767316 0.688903 21 8 0 -5.262349 -0.380010 -1.029254 22 8 0 -2.450545 1.858327 2.145856 23 8 0 -5.070989 0.844559 1.559054 24 1 0 1.932007 -1.844486 -1.679174 25 1 0 3.984621 -1.565813 -0.362306 26 1 0 1.418236 1.334596 0.004818 27 1 0 -0.517286 -1.674512 -1.762593 28 1 0 -0.235353 0.084997 -1.594862 29 1 0 2.199858 -0.423178 1.826115 30 1 0 3.198870 -3.481040 0.331130 31 1 0 3.324914 1.688157 1.408951 32 1 0 2.775017 3.310797 -0.677141 33 1 0 3.696894 2.285317 -1.797479 34 1 0 -1.685129 -1.601268 0.484832 35 1 0 4.133308 -1.680454 2.382855 36 1 0 5.295752 0.499858 0.762249 37 1 0 1.624894 1.848823 -2.788672 38 1 0 -2.841862 0.129551 -1.768338 39 1 0 -4.242843 -1.344038 0.501371 40 1 0 -3.921431 -1.952496 -2.126181 41 1 0 -2.673358 -0.200562 2.151341 42 1 0 -3.885539 1.655811 0.043683 43 1 0 -6.029667 -0.209984 -0.457696 44 1 0 -1.627035 1.790857 2.655481 45 1 0 -4.942887 1.630881 2.114110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4166944 0.1253469 0.1221895 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2272.0675179034 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88398578 A.U. after 12 cycles Convg = 0.3682D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001485714 RMS 0.000323734 Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.48D-01 RLast= 2.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00257 0.00326 0.00425 0.00494 Eigenvalues --- 0.00541 0.00602 0.00677 0.00780 0.00861 Eigenvalues --- 0.01168 0.01233 0.01308 0.01344 0.01349 Eigenvalues --- 0.01372 0.01381 0.02143 0.02828 0.02920 Eigenvalues --- 0.03236 0.03294 0.04276 0.04464 0.04593 Eigenvalues --- 0.04755 0.04785 0.04869 0.04894 0.04971 Eigenvalues --- 0.05150 0.05203 0.05354 0.05456 0.05593 Eigenvalues --- 0.05658 0.05849 0.05885 0.05948 0.06154 Eigenvalues --- 0.06337 0.06502 0.06669 0.06748 0.06947 Eigenvalues --- 0.07013 0.07327 0.07745 0.07879 0.08439 Eigenvalues --- 0.09029 0.09409 0.10156 0.11150 0.11284 Eigenvalues --- 0.11520 0.11782 0.12629 0.13615 0.13960 Eigenvalues --- 0.14151 0.14449 0.15776 0.15941 0.16007 Eigenvalues --- 0.16045 0.16097 0.16196 0.16420 0.16853 Eigenvalues --- 0.17089 0.17534 0.17801 0.18368 0.18799 Eigenvalues --- 0.19290 0.19500 0.19908 0.20712 0.21219 Eigenvalues --- 0.22118 0.24883 0.25817 0.26487 0.26877 Eigenvalues --- 0.26909 0.27073 0.27161 0.27807 0.27953 Eigenvalues --- 0.28873 0.30010 0.31354 0.33967 0.34188 Eigenvalues --- 0.34221 0.34245 0.34272 0.34326 0.34353 Eigenvalues --- 0.34375 0.34384 0.34393 0.34431 0.34557 Eigenvalues --- 0.34770 0.35584 0.37704 0.37719 0.38020 Eigenvalues --- 0.39145 0.39974 0.40477 0.41205 0.41346 Eigenvalues --- 0.41476 0.41667 0.42074 0.42694 0.43667 Eigenvalues --- 0.49345 0.50913 0.51232 0.51340 0.51388 Eigenvalues --- 0.51424 0.51482 0.51843 0.856111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.18497 -0.22583 -0.02900 -0.00128 0.14369 DIIS coeff's: -0.29730 0.22476 Cosine: 0.916 > 0.500 Length: 1.064 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03881276 RMS(Int)= 0.00150510 Iteration 2 RMS(Cart)= 0.00176608 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00001679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68015 -0.00032 0.00008 -0.00045 -0.00040 2.67976 R2 2.64381 0.00061 0.00058 0.00165 0.00223 2.64604 R3 2.90129 0.00068 0.00072 0.00129 0.00201 2.90330 R4 2.07932 0.00031 0.00042 0.00114 0.00156 2.08088 R5 2.73136 -0.00003 -0.00052 0.00225 0.00173 2.73309 R6 2.69393 0.00019 0.00081 0.00034 0.00114 2.69507 R7 2.88964 -0.00132 0.00013 -0.00448 -0.00435 2.88529 R8 2.69795 0.00001 -0.00052 -0.00298 -0.00350 2.69444 R9 2.07274 -0.00013 0.00015 0.00037 0.00052 2.07327 R10 2.89334 -0.00030 0.00003 -0.00025 -0.00021 2.89313 R11 2.88643 -0.00115 -0.00080 -0.00270 -0.00350 2.88293 R12 2.07376 0.00030 0.00069 0.00037 0.00106 2.07482 R13 2.86410 0.00059 -0.00160 0.00321 0.00161 2.86570 R14 2.07530 0.00023 0.00037 0.00054 0.00091 2.07621 R15 2.07348 -0.00022 -0.00037 -0.00088 -0.00125 2.07223 R16 2.90301 -0.00076 -0.00162 -0.00045 -0.00205 2.90096 R17 2.69145 0.00068 0.00007 0.00009 0.00015 2.69160 R18 2.07572 0.00001 -0.00016 0.00005 -0.00010 2.07562 R19 1.82946 0.00022 0.00010 0.00097 0.00106 1.83052 R20 2.68414 -0.00001 -0.00019 -0.00151 -0.00170 2.68244 R21 2.08526 -0.00007 -0.00000 -0.00005 -0.00005 2.08520 R22 2.68324 -0.00023 0.00047 -0.00380 -0.00334 2.67990 R23 2.06916 -0.00013 0.00060 -0.00093 -0.00033 2.06883 R24 2.07442 0.00000 -0.00064 0.00068 0.00004 2.07446 R25 2.90720 -0.00059 -0.00157 -0.00229 -0.00385 2.90335 R26 2.70407 0.00026 0.00010 0.00045 0.00055 2.70462 R27 2.08199 -0.00002 0.00008 0.00014 0.00022 2.08221 R28 1.83677 0.00048 0.00031 0.00122 0.00153 1.83830 R29 1.84059 -0.00030 0.00044 0.00023 0.00067 1.84126 R30 1.83556 -0.00028 -0.00119 0.00052 -0.00067 1.83489 R31 2.88525 0.00003 0.00204 -0.00118 0.00085 2.88610 R32 2.67821 0.00124 0.00034 0.00210 0.00244 2.68065 R33 2.08317 0.00011 -0.00045 0.00014 -0.00031 2.08286 R34 2.68264 -0.00028 0.00024 0.00018 0.00044 2.68308 R35 2.87918 -0.00049 -0.00007 -0.00111 -0.00118 2.87800 R36 2.68735 0.00032 0.00282 0.00240 0.00522 2.69258 R37 2.08407 0.00003 -0.00028 -0.00022 -0.00050 2.08356 R38 1.83673 0.00040 -0.00048 0.00047 -0.00001 1.83672 R39 2.89132 -0.00079 0.00044 -0.00165 -0.00122 2.89010 R40 2.63748 -0.00007 0.00070 -0.00044 0.00026 2.63773 R41 2.09046 -0.00011 -0.00024 -0.00063 -0.00086 2.08959 R42 2.68481 0.00053 -0.00030 0.00114 0.00084 2.68566 R43 2.07867 0.00013 -0.00001 0.00015 0.00013 2.07880 R44 1.83641 -0.00046 0.00016 -0.00063 -0.00047 1.83593 R45 1.83453 -0.00005 0.00007 0.00009 0.00016 1.83470 R46 1.83488 0.00003 0.00013 0.00011 0.00024 1.83513 A1 1.97253 0.00084 0.00191 0.00662 0.00853 1.98107 A2 1.89643 -0.00006 0.00079 -0.00374 -0.00298 1.89345 A3 1.82813 -0.00035 -0.00009 -0.00226 -0.00234 1.82578 A4 1.89537 -0.00103 -0.00166 -0.00262 -0.00426 1.89110 A5 1.93069 0.00016 -0.00006 0.00091 0.00084 1.93152 A6 1.94051 0.00050 -0.00082 0.00115 0.00034 1.94085 A7 1.99632 -0.00046 0.00091 0.00034 0.00119 1.99751 A8 1.99127 0.00149 0.00151 0.00473 0.00624 1.99752 A9 1.91935 0.00018 0.00062 -0.00179 -0.00117 1.91817 A10 1.98306 0.00036 0.00167 0.00839 0.01000 1.99306 A11 1.86052 0.00022 0.00101 0.00445 0.00542 1.86595 A12 1.87381 -0.00069 -0.00246 -0.01062 -0.01305 1.86076 A13 1.88846 -0.00015 0.00059 -0.00153 -0.00096 1.88750 A14 1.93710 0.00007 -0.00136 0.00082 -0.00063 1.93647 A15 1.95092 0.00025 0.00016 0.00436 0.00449 1.95541 A16 1.83013 -0.00027 0.00220 -0.00434 -0.00215 1.82798 A17 1.89588 -0.00010 0.00058 -0.00326 -0.00266 1.89321 A18 1.99151 0.00028 -0.00118 0.00206 0.00091 1.99242 A19 1.89009 -0.00012 -0.00102 0.00049 -0.00052 1.88957 A20 1.90283 -0.00006 -0.00064 0.00027 -0.00035 1.90248 A21 1.89086 -0.00111 -0.00386 -0.00050 -0.00437 1.88649 A22 1.92884 -0.00001 0.00139 -0.00445 -0.00310 1.92574 A23 1.92846 0.00042 0.00072 0.00276 0.00348 1.93193 A24 1.90194 0.00072 -0.00019 0.00050 0.00029 1.90223 A25 1.90708 0.00041 0.00155 0.00337 0.00493 1.91201 A26 1.90632 -0.00042 0.00039 -0.00160 -0.00119 1.90513 A27 1.92432 -0.00018 -0.00005 -0.00071 -0.00076 1.92356 A28 1.92703 -0.00027 -0.00147 -0.00460 -0.00606 1.92098 A29 1.89657 0.00001 0.00161 -0.00162 -0.00003 1.89653 A30 1.86882 0.00037 -0.00030 0.00331 0.00300 1.87182 A31 1.91735 0.00008 0.00060 0.00177 0.00235 1.91970 A32 1.92989 -0.00001 -0.00042 0.00194 0.00152 1.93141 A33 1.89136 0.00001 0.00007 -0.00042 -0.00035 1.89100 A34 1.91831 0.00026 -0.00056 0.00072 0.00014 1.91846 A35 1.92122 -0.00049 0.00116 0.00024 0.00140 1.92261 A36 1.88946 -0.00011 -0.00182 -0.00256 -0.00436 1.88510 A37 1.91638 0.00019 0.00032 0.00187 0.00219 1.91857 A38 1.89526 -0.00008 0.00118 0.00010 0.00127 1.89652 A39 1.92285 0.00023 -0.00031 -0.00044 -0.00074 1.92211 A40 1.93681 -0.00043 -0.00150 0.00067 -0.00082 1.93598 A41 1.91323 0.00024 -0.00045 0.00221 0.00173 1.91496 A42 1.90504 0.00003 -0.00058 0.00201 0.00144 1.90648 A43 1.86566 0.00021 0.00264 -0.00267 -0.00002 1.86564 A44 1.95273 -0.00002 0.00047 -0.00471 -0.00419 1.94853 A45 1.88925 -0.00002 -0.00059 0.00256 0.00199 1.89124 A46 1.95098 0.00058 0.00164 -0.00074 0.00088 1.95186 A47 1.88306 -0.00044 -0.00174 0.00233 0.00059 1.88365 A48 1.89846 -0.00011 -0.00006 0.00053 0.00048 1.89894 A49 1.90925 -0.00000 -0.00081 0.00058 -0.00023 1.90902 A50 1.90199 -0.00023 0.00147 -0.00353 -0.00205 1.89994 A51 1.92004 0.00021 -0.00055 0.00093 0.00038 1.92042 A52 1.84168 -0.00010 -0.00299 -0.00275 -0.00574 1.83594 A53 1.83252 0.00010 -0.00042 -0.00039 -0.00080 1.83171 A54 1.83993 -0.00028 0.00367 -0.01041 -0.00674 1.83320 A55 1.91597 -0.00023 0.00273 -0.00065 0.00208 1.91804 A56 1.90064 -0.00007 -0.00116 -0.00169 -0.00286 1.89778 A57 1.89648 -0.00004 0.00065 0.00002 0.00068 1.89716 A58 1.93121 0.00026 -0.00125 0.00355 0.00233 1.93354 A59 1.88424 0.00020 -0.00017 0.00075 0.00057 1.88481 A60 1.93499 -0.00012 -0.00071 -0.00202 -0.00274 1.93225 A61 1.97675 -0.00015 -0.00050 -0.00168 -0.00217 1.97458 A62 1.93734 0.00007 0.00188 -0.00264 -0.00078 1.93657 A63 1.86950 -0.00006 0.00237 0.00072 0.00307 1.87257 A64 1.89017 -0.00009 -0.00247 -0.00252 -0.00504 1.88512 A65 1.96031 -0.00007 -0.00121 0.00213 0.00095 1.96126 A66 1.88569 0.00015 -0.00111 0.00181 0.00071 1.88639 A67 1.91992 -0.00001 0.00058 0.00030 0.00083 1.92075 A68 1.84371 0.00072 -0.00396 0.00332 -0.00064 1.84307 A69 1.92649 0.00002 -0.00006 -0.00261 -0.00267 1.92382 A70 1.90229 -0.00000 0.00079 0.00048 0.00126 1.90355 A71 1.90541 0.00006 -0.00023 -0.00005 -0.00027 1.90514 A72 1.87374 -0.00022 0.00034 0.00013 0.00049 1.87422 A73 1.91492 -0.00005 -0.00053 0.00129 0.00076 1.91568 A74 1.94093 0.00020 -0.00030 0.00072 0.00042 1.94135 A75 1.90490 0.00004 0.00157 -0.00042 0.00110 1.90600 A76 1.87132 -0.00000 0.00134 -0.00021 0.00112 1.87244 A77 1.91305 -0.00005 -0.00071 -0.00149 -0.00218 1.91087 A78 1.95730 -0.00009 -0.00136 0.00267 0.00132 1.95861 A79 1.87594 0.00008 -0.00021 0.00027 0.00007 1.87600 A80 1.94116 0.00002 -0.00059 -0.00090 -0.00148 1.93967 A81 1.85923 0.00029 0.00429 0.00559 0.00988 1.86911 A82 1.88550 -0.00014 -0.00002 -0.00045 -0.00047 1.88503 A83 1.86512 -0.00014 -0.00053 -0.00047 -0.00100 1.86412 D1 1.03939 -0.00050 0.00327 -0.00210 0.00116 1.04055 D2 -1.06561 0.00031 0.00359 -0.00046 0.00313 -1.06248 D3 -3.14075 -0.00006 0.00420 0.00122 0.00542 -3.13534 D4 1.11061 0.00030 -0.00625 0.00200 -0.00423 1.10639 D5 -3.06696 0.00005 -0.00518 -0.00029 -0.00548 -3.07244 D6 -0.93289 0.00009 -0.00731 0.00000 -0.00732 -0.94022 D7 1.03317 0.00040 -0.00332 0.01171 0.00839 1.04156 D8 3.13385 -0.00012 -0.00490 0.00246 -0.00247 3.13138 D9 -1.01013 0.00035 -0.00488 0.01197 0.00710 -1.00303 D10 -1.11886 0.00005 -0.00513 0.00757 0.00245 -1.11641 D11 0.98182 -0.00047 -0.00671 -0.00168 -0.00841 0.97341 D12 3.12103 0.00000 -0.00669 0.00783 0.00116 3.12218 D13 3.03623 0.00022 -0.00341 0.00745 0.00403 3.04026 D14 -1.14627 -0.00030 -0.00499 -0.00180 -0.00683 -1.15310 D15 0.99293 0.00017 -0.00498 0.00770 0.00273 0.99567 D16 1.02015 -0.00030 -0.00080 -0.00932 -0.01015 1.01000 D17 -3.09661 0.00002 -0.00070 -0.00708 -0.00780 -3.10441 D18 -1.06430 -0.00024 -0.00001 -0.01049 -0.01052 -1.07483 D19 -3.06199 -0.00005 0.01457 0.01475 0.02932 -3.03266 D20 1.13862 -0.00024 0.01636 0.01708 0.03344 1.17206 D21 -0.97335 0.00001 0.01450 0.02020 0.03470 -0.93866 D22 -0.97891 -0.00015 0.00017 -0.00995 -0.00977 -0.98868 D23 -3.04044 -0.00033 0.00147 -0.01074 -0.00927 -3.04971 D24 1.12336 -0.00015 0.00184 -0.00923 -0.00736 1.11599 D25 3.13876 -0.00025 -0.00062 -0.01227 -0.01291 3.12585 D26 1.07724 -0.00043 0.00068 -0.01307 -0.01241 1.06482 D27 -1.04216 -0.00026 0.00105 -0.01155 -0.01051 -1.05267 D28 1.04688 0.00013 0.00202 -0.00647 -0.00446 1.04242 D29 -1.01465 -0.00004 0.00332 -0.00727 -0.00397 -1.01861 D30 -3.13404 0.00013 0.00369 -0.00575 -0.00206 -3.13610 D31 1.58898 -0.00060 -0.02617 -0.13488 -0.16102 1.42796 D32 -2.56801 -0.00063 -0.02609 -0.13931 -0.16543 -2.73344 D33 -0.50742 -0.00119 -0.02758 -0.14709 -0.17467 -0.68209 D34 -0.90367 0.00003 -0.00199 0.01167 0.00968 -0.89399 D35 1.20929 0.00013 -0.00123 0.01463 0.01340 1.22270 D36 -2.97118 0.00005 -0.00200 0.01265 0.01064 -2.96054 D37 -2.97660 0.00000 -0.00412 0.01269 0.00855 -2.96805 D38 -0.86364 0.00010 -0.00336 0.01564 0.01228 -0.85137 D39 1.23907 0.00002 -0.00413 0.01366 0.00951 1.24859 D40 1.18420 -0.00002 -0.00183 0.01061 0.00878 1.19298 D41 -2.98602 0.00008 -0.00107 0.01357 0.01250 -2.97352 D42 -0.88331 0.00000 -0.00184 0.01159 0.00974 -0.87357 D43 1.05329 -0.00053 0.01505 -0.09112 -0.07607 0.97722 D44 3.11002 -0.00038 0.01711 -0.09262 -0.07551 3.03451 D45 -1.10664 -0.00023 0.01579 -0.08702 -0.07121 -1.17785 D46 -3.08956 -0.00024 0.01605 -0.08747 -0.07142 3.12221 D47 -1.03282 -0.00008 0.01811 -0.08896 -0.07086 -1.10368 D48 1.03370 0.00006 0.01680 -0.08336 -0.06656 0.96714 D49 -0.97422 -0.00024 0.01353 -0.08525 -0.07173 -1.04595 D50 1.08251 -0.00009 0.01559 -0.08674 -0.07117 1.01134 D51 -3.13415 0.00005 0.01427 -0.08114 -0.06687 3.08217 D52 -2.96207 0.00009 -0.00898 0.00301 -0.00598 -2.96805 D53 1.22123 0.00003 -0.00782 0.00122 -0.00661 1.21462 D54 -0.86110 0.00010 -0.00615 -0.00151 -0.00767 -0.86876 D55 -0.86264 -0.00016 -0.00976 -0.00237 -0.01212 -0.87476 D56 -2.96252 -0.00022 -0.00860 -0.00416 -0.01275 -2.97527 D57 1.23834 -0.00015 -0.00693 -0.00689 -0.01380 1.22453 D58 1.21912 0.00001 -0.00844 -0.00203 -0.01047 1.20865 D59 -0.88076 -0.00005 -0.00728 -0.00381 -0.01110 -0.89186 D60 -2.96309 0.00001 -0.00561 -0.00655 -0.01216 -2.97524 D61 0.90625 0.00002 0.00210 -0.00241 -0.00032 0.90593 D62 -1.20962 0.00033 0.00082 -0.00437 -0.00356 -1.21317 D63 2.97019 -0.00002 0.00028 -0.00502 -0.00476 2.96542 D64 3.00322 -0.00019 0.00012 -0.00637 -0.00626 2.99697 D65 0.88736 0.00012 -0.00115 -0.00834 -0.00949 0.87786 D66 -1.21602 -0.00023 -0.00170 -0.00899 -0.01070 -1.22672 D67 -1.18349 0.00007 -0.00022 -0.00107 -0.00129 -1.18477 D68 2.98383 0.00038 -0.00149 -0.00304 -0.00452 2.97931 D69 0.88045 0.00003 -0.00204 -0.00369 -0.00573 0.87472 D70 -0.84115 0.00039 0.01780 0.04805 0.06583 -0.77532 D71 -2.93639 0.00054 0.01886 0.04952 0.06839 -2.86801 D72 1.25836 0.00022 0.01854 0.04428 0.06284 1.32120 D73 -2.86711 -0.00010 0.00615 0.01439 0.02053 -2.84657 D74 -0.75299 0.00004 0.00636 0.01665 0.02303 -0.72996 D75 1.33360 0.00020 0.00783 0.01768 0.02551 1.35911 D76 -0.99735 0.00015 -0.08440 0.09858 0.01421 -0.98314 D77 -3.08280 -0.00003 -0.08450 0.09715 0.01259 -3.07021 D78 1.13506 -0.00012 -0.08584 0.09834 0.01253 1.14759 D79 -3.05900 0.00012 0.00438 -0.00405 0.00032 -3.05867 D80 1.10746 -0.00002 0.00493 -0.00695 -0.00202 1.10544 D81 -1.00200 0.00020 0.00610 -0.00351 0.00260 -0.99940 D82 -0.97450 -0.00008 0.00269 -0.00123 0.00145 -0.97304 D83 -3.09123 -0.00021 0.00324 -0.00414 -0.00089 -3.09211 D84 1.08250 0.00001 0.00441 -0.00069 0.00373 1.08623 D85 1.12528 0.00004 0.00243 -0.00190 0.00053 1.12581 D86 -0.99145 -0.00010 0.00297 -0.00480 -0.00181 -0.99326 D87 -3.10091 0.00012 0.00415 -0.00135 0.00280 -3.09810 D88 -3.07792 0.00056 0.00321 0.00144 0.00466 -3.07326 D89 1.07936 0.00013 0.00278 0.00057 0.00337 1.08273 D90 -1.00935 0.00028 0.00181 0.00397 0.00580 -1.00355 D91 0.93365 0.00012 -0.00758 0.00306 -0.00451 0.92914 D92 3.07942 0.00003 -0.00630 0.00453 -0.00180 3.07763 D93 -1.13367 -0.00006 -0.00578 0.00394 -0.00183 -1.13550 D94 3.03190 0.00005 -0.00806 0.00280 -0.00524 3.02666 D95 -1.10551 -0.00003 -0.00678 0.00427 -0.00253 -1.10804 D96 0.96459 -0.00013 -0.00626 0.00368 -0.00256 0.96202 D97 -1.13094 0.00018 -0.00981 0.00296 -0.00683 -1.13777 D98 1.01483 0.00010 -0.00854 0.00444 -0.00412 1.01072 D99 3.08493 0.00001 -0.00802 0.00385 -0.00415 3.08078 D100 2.94390 0.00003 0.02275 0.00731 0.03005 2.97395 D101 0.83650 0.00019 0.02090 0.00699 0.02788 0.86438 D102 -1.25362 -0.00014 0.02239 0.00504 0.02744 -1.22619 D103 -1.09466 -0.00004 -0.00331 -0.00222 -0.00550 -1.10016 D104 3.13473 0.00022 -0.00415 -0.00115 -0.00528 3.12945 D105 1.01156 -0.00006 -0.00414 -0.00229 -0.00640 1.00516 D106 -0.93207 -0.00016 0.00818 -0.00642 0.00178 -0.93029 D107 -3.05594 -0.00006 0.00813 -0.00927 -0.00112 -3.05706 D108 1.11814 -0.00006 0.00843 -0.00720 0.00125 1.11939 D109 -3.02454 -0.00008 0.00471 -0.00695 -0.00224 -3.02678 D110 1.13477 0.00001 0.00466 -0.00980 -0.00514 1.12963 D111 -0.97432 0.00001 0.00496 -0.00773 -0.00278 -0.97710 D112 1.13795 -0.00013 0.00553 -0.00991 -0.00437 1.13358 D113 -0.98592 -0.00004 0.00548 -0.01275 -0.00727 -0.99319 D114 -3.09502 -0.00004 0.00578 -0.01069 -0.00491 -3.09992 D115 -3.11868 0.00015 -0.05101 0.06051 0.00953 -3.10915 D116 -0.98721 0.00015 -0.04780 0.05903 0.01124 -0.97597 D117 1.11380 0.00029 -0.04956 0.06294 0.01334 1.12714 D118 0.98948 0.00016 -0.00242 0.00650 0.00409 0.99357 D119 3.06044 0.00012 -0.00059 0.00761 0.00702 3.06746 D120 -1.08402 0.00015 -0.00231 0.00835 0.00604 -1.07797 D121 3.06078 0.00003 -0.00130 0.00569 0.00440 3.06517 D122 -1.15145 -0.00000 0.00052 0.00680 0.00733 -1.14412 D123 0.98728 0.00002 -0.00120 0.00755 0.00635 0.99363 D124 -1.11105 0.00010 -0.00176 0.00739 0.00563 -1.10541 D125 0.95991 0.00007 0.00006 0.00850 0.00857 0.96848 D126 3.09864 0.00009 -0.00166 0.00924 0.00759 3.10623 D127 -1.08097 -0.00013 -0.00117 -0.01064 -0.01181 -1.09278 D128 3.11537 -0.00002 -0.00172 -0.00787 -0.00959 3.10578 D129 1.02048 0.00007 -0.00113 -0.00995 -0.01107 1.00942 D130 3.12617 0.00008 -0.00257 0.00958 0.00700 3.13317 D131 1.03550 0.00008 -0.00453 0.00866 0.00414 1.03964 D132 -1.06580 0.00003 -0.00293 0.00711 0.00419 -1.06161 Item Value Threshold Converged? Maximum Force 0.001486 0.002500 YES RMS Force 0.000324 0.001667 YES Maximum Displacement 0.250901 0.010000 NO RMS Displacement 0.038747 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418066 0.000000 3 O 1.400224 2.357010 0.000000 4 C 1.536358 2.398532 2.382372 0.000000 5 C 2.408396 1.446290 2.881598 2.873717 0.000000 6 C 2.376473 2.897911 1.426172 3.702848 3.520880 7 C 2.507739 2.863421 2.896120 1.526830 2.510367 8 O 2.487755 3.688513 2.841648 1.425839 4.194831 9 C 2.920856 2.469253 3.479979 2.511450 1.530978 10 C 3.675908 2.354060 4.231593 4.235384 1.525583 11 C 3.672754 4.214578 2.382564 4.749337 4.477116 12 O 3.764291 4.130785 4.219734 2.419109 3.734020 13 O 3.599860 2.986984 4.526433 2.996559 2.420048 14 O 4.040215 2.719925 4.432140 5.006772 2.425657 15 C 4.897985 5.302020 3.752992 6.130221 5.668757 16 O 4.085652 4.324377 2.857211 4.993127 4.110936 17 C 6.162429 6.583396 4.888806 7.246817 6.731428 18 O 5.143331 5.742684 4.139400 6.384894 6.403994 19 C 5.415400 5.713998 4.117809 6.175364 5.373494 20 C 6.378953 6.616639 5.098911 7.347949 6.433314 21 O 7.270039 7.601766 6.085509 8.465823 7.830610 22 O 6.080870 6.160815 4.917954 6.698134 5.498384 23 O 7.674024 7.970153 6.348028 8.535307 7.709465 24 H 1.101156 2.002794 2.064360 2.190126 3.307404 25 H 2.131829 2.589588 3.306198 1.097126 3.179615 26 H 2.672277 2.074503 2.567962 3.300178 1.097948 27 H 2.714174 3.390245 2.080910 4.066014 4.319980 28 H 2.618991 2.557152 2.083655 4.057927 3.093038 29 H 2.759609 3.279830 2.577001 2.147311 2.816766 30 H 2.830874 4.043805 3.377695 1.959800 4.790667 31 H 3.858668 3.390761 4.140185 3.454129 2.146166 32 H 4.526409 3.317448 4.898285 4.937292 2.157085 33 H 3.986050 2.646853 4.830199 4.347074 2.153099 34 H 3.906429 4.743724 2.540839 4.728617 5.036436 35 H 3.891500 4.546780 4.289462 2.422487 4.393403 36 H 4.044890 3.718747 4.938043 3.079486 3.220835 37 H 3.534710 2.255759 4.058060 4.649690 2.516698 38 H 5.051084 5.165298 4.085924 6.408080 5.498389 39 H 6.346783 6.975430 5.008034 7.280424 7.158920 40 H 6.080684 6.607127 5.094210 7.349332 7.249619 41 H 5.570482 6.109378 4.204296 6.151489 5.840602 42 H 6.517541 6.524181 5.364711 7.592624 6.282227 43 H 8.059128 8.402142 6.818588 9.185842 8.529745 44 H 5.772204 5.873538 4.681774 6.191101 5.084207 45 H 7.981798 8.178712 6.689351 8.766481 7.747469 6 7 8 9 10 6 C 0.000000 7 C 4.234779 0.000000 8 O 4.165121 2.368359 0.000000 9 C 4.528221 1.535122 3.735486 0.000000 10 C 4.544562 3.892530 5.620958 2.565735 0.000000 11 C 1.516466 4.983083 4.978251 5.367929 5.500486 12 O 5.604619 1.424336 2.785053 2.383680 4.928450 13 O 5.559712 2.420093 4.246446 1.419487 2.874367 14 O 4.289490 4.927855 6.330236 3.804483 1.418144 15 C 2.528467 6.468641 6.355473 6.738013 6.456077 16 O 2.384125 4.792446 5.407466 4.947465 5.031516 17 C 3.865001 7.381866 7.360791 7.691638 7.520696 18 O 2.936347 7.012665 6.430574 7.440118 7.247238 19 C 3.684623 5.826888 6.418208 6.056514 6.251083 20 C 4.280422 7.170643 7.596656 7.322643 7.134131 21 O 4.902129 8.686549 8.612101 8.911840 8.463545 22 O 4.670753 6.049182 7.076406 6.064659 6.207444 23 O 5.622711 8.267044 8.666398 8.485766 8.422143 24 H 2.613440 3.474418 2.829723 3.896717 4.351864 25 H 4.492874 2.139695 2.086971 2.720768 4.278069 26 H 3.034805 2.794775 4.414631 2.145462 2.150295 27 H 1.098684 4.907769 4.355162 5.305401 5.278696 28 H 1.096577 4.463051 4.819188 4.376189 3.806907 29 H 3.872014 1.098370 2.601370 2.171607 4.275317 30 H 4.552949 3.186308 0.968670 4.424657 6.126354 31 H 5.118462 2.158307 4.517314 1.103443 2.888941 32 H 5.224566 4.279702 6.278539 2.841643 1.094778 33 H 5.260612 4.130405 5.772412 2.775030 1.097758 34 H 2.142611 4.998333 4.639064 5.675892 6.235344 35 H 5.714245 1.923853 2.266779 3.199500 5.686378 36 H 6.115513 2.399569 4.098675 1.917782 3.827897 37 H 3.846464 4.868037 5.933902 3.944840 1.915285 38 H 2.739121 6.715297 6.850382 6.739810 6.039326 39 H 4.180814 7.441354 7.181844 7.957630 8.113771 40 H 3.845490 7.962985 7.396535 8.341249 7.998392 41 H 3.979538 5.829867 6.150497 6.322056 6.900987 42 H 4.436875 7.388538 8.028206 7.315195 6.757252 43 H 5.716844 9.308381 9.285704 9.551599 9.169293 44 H 4.721142 5.383309 6.562627 5.436477 5.887069 45 H 6.075547 8.333289 8.967205 8.458064 8.391213 11 12 13 14 15 11 C 0.000000 12 O 6.287574 0.000000 13 O 6.586507 2.696583 0.000000 14 O 5.227577 6.117015 4.198440 0.000000 15 C 1.536386 7.799070 7.904372 5.876854 0.000000 16 O 1.431223 6.068063 6.280472 4.866083 2.422421 17 C 2.507996 8.639082 8.963661 6.988265 1.527258 18 O 2.402654 8.302137 8.494287 6.647486 1.418541 19 C 2.379315 6.971383 7.443545 6.097769 2.876620 20 C 2.895410 8.386031 8.663799 6.697829 2.513128 21 O 3.738911 9.980841 10.136133 7.741755 2.378288 22 O 3.590172 7.091328 7.457260 6.163925 4.135003 23 O 4.168354 9.388460 9.863591 8.032653 3.733624 24 H 4.037038 4.590158 4.336561 4.499971 5.038403 25 H 5.686358 2.640035 2.644096 5.117623 6.993720 26 H 3.685032 4.104758 3.345435 2.676611 4.888958 27 H 2.142684 6.215030 6.184866 4.920195 2.682000 28 H 2.148271 5.882681 5.338541 3.322051 2.843175 29 H 4.310351 2.083071 3.361275 5.165199 5.836553 30 H 5.486031 3.500760 4.723487 6.758090 6.749157 31 H 5.714665 2.706004 2.076191 4.160186 7.084463 32 H 5.959838 5.188681 3.225943 2.027805 6.919380 33 H 6.365923 4.968168 2.507289 2.089148 7.338845 34 H 1.101858 6.170507 6.905204 6.130293 2.160778 35 H 6.367912 0.972787 3.500824 6.786082 7.876336 36 H 7.083990 2.132561 0.974352 5.158469 8.476149 37 H 4.979417 6.101709 4.273570 0.970982 5.587079 38 H 2.158967 8.104177 7.843230 5.262375 1.102202 39 H 2.761503 8.605356 9.249632 7.720056 2.142300 40 H 3.225353 9.261304 9.397847 7.288468 1.923148 41 H 2.617010 6.855341 7.718875 6.883922 3.253953 42 H 3.287047 8.661121 8.604469 6.172604 2.784603 43 H 4.438890 10.561594 10.823423 8.485951 3.221794 44 H 3.814738 6.320953 6.836681 6.064310 4.662371 45 H 4.677043 9.403635 9.846648 8.068826 4.435637 16 17 18 19 20 16 O 0.000000 17 C 2.847615 0.000000 18 O 3.651875 2.425339 0.000000 19 C 1.419826 2.488144 4.146019 0.000000 20 C 2.419997 1.522972 3.763170 1.529373 0.000000 21 O 4.129240 1.424850 2.832206 3.768222 2.449803 22 O 2.293240 3.695019 5.474195 1.395828 2.358601 23 O 3.680174 2.371768 4.789421 2.450034 1.421188 24 H 4.740790 6.420876 4.995431 6.075494 6.865977 25 H 5.945294 8.193640 7.181031 7.182166 8.317472 26 H 3.103415 5.813501 5.787099 4.313028 5.399337 27 H 3.328785 4.133080 2.523256 4.503215 4.878163 28 H 2.560351 4.189529 3.445679 3.931690 4.419882 29 H 4.006823 6.589216 6.477257 4.898576 6.304594 30 H 6.090513 7.840127 6.635299 7.142967 8.224447 31 H 5.030514 7.865409 7.942668 5.960474 7.288577 32 H 5.240957 7.817919 7.860550 6.299581 7.222343 33 H 6.019726 8.484021 8.008514 7.276922 8.177042 34 H 2.083956 2.771209 2.622261 2.631398 3.280192 35 H 6.317160 8.708607 8.246441 7.181800 8.580529 36 H 6.797956 9.489342 9.026024 7.891766 9.192442 37 H 4.890532 6.842629 6.174519 6.216515 6.765473 38 H 2.681637 2.141789 2.081569 3.277482 2.773121 39 H 3.250606 1.102575 2.625239 2.740690 2.139510 40 H 4.327064 2.473151 0.971950 4.624712 3.925539 41 H 2.066158 2.754696 4.279251 1.105765 2.169146 42 H 2.660724 2.155738 4.113341 2.135460 1.100053 43 H 4.650514 1.946221 3.714561 4.003510 2.573798 44 H 2.485484 4.405828 5.942608 1.930977 3.211091 45 H 3.908270 3.213123 5.604496 2.595232 1.939308 21 22 23 24 25 21 O 0.000000 22 O 4.798706 0.000000 23 O 2.870259 2.867825 0.000000 24 H 7.402453 6.885840 8.182357 0.000000 25 H 9.358265 7.662726 9.545357 2.462278 0.000000 26 H 6.949328 4.403481 6.646121 3.637748 3.889923 27 H 4.984322 5.615812 6.178682 2.487069 4.742439 28 H 5.083515 4.711492 5.830005 2.895061 4.698807 29 H 7.944856 5.119409 7.320564 3.786603 3.044339 30 H 9.017720 7.892864 9.320043 2.802219 2.222603 31 H 9.110056 5.722907 8.349729 4.893299 3.758329 32 H 8.774976 6.011495 8.418316 5.313726 5.049124 33 H 9.417445 7.268376 9.481309 4.526183 4.108209 34 H 4.074558 3.909677 4.312731 4.245983 5.738552 35 H 10.058581 7.438326 9.547840 4.583656 2.696026 36 H 10.720009 7.900131 10.336522 4.767933 2.674250 37 H 7.566566 6.491516 8.152591 3.795729 4.709723 38 H 2.585347 4.304236 4.071066 5.182890 7.178257 39 H 2.079210 4.019628 2.572762 6.592903 8.277639 40 H 2.358050 5.919304 4.785041 5.899647 8.130169 41 H 4.105991 2.070969 2.686886 6.212021 7.216398 42 H 2.682994 2.556308 2.087416 7.004686 8.487923 43 H 0.971534 4.890499 2.474590 8.253188 10.117598 44 H 5.616263 0.970879 3.731574 6.672555 7.151473 45 H 3.744093 2.501010 0.971106 8.591132 9.770206 26 27 28 29 30 26 H 0.000000 27 H 4.009143 0.000000 28 H 2.635930 1.788927 0.000000 29 H 2.655709 4.656493 4.224299 0.000000 30 H 5.115233 4.519642 5.214265 3.542273 0.000000 31 H 2.386389 6.015586 4.932585 2.428766 5.301961 32 H 2.465347 6.072543 4.493058 4.546486 6.883506 33 H 3.055969 5.866315 4.575371 4.750797 6.166042 34 H 4.290923 2.529938 3.048403 4.234495 5.140243 35 H 4.708885 6.205791 6.151236 2.394285 2.918296 36 H 4.036464 6.715211 6.034196 3.395202 4.569866 37 H 2.880211 4.302963 2.901045 5.164241 6.248384 38 H 4.750451 2.950498 2.610351 6.180142 7.239752 39 H 6.256139 4.370488 4.742736 6.587662 7.646524 40 H 6.605651 3.427487 4.225363 7.410499 7.581607 41 H 4.833089 4.698050 4.484429 4.820336 6.873897 42 H 5.264946 5.073384 4.301476 6.611959 8.652262 43 H 7.592654 5.865239 5.918123 8.498541 9.734825 44 H 4.023880 5.729119 4.810352 4.429150 7.434073 45 H 6.657358 6.752580 6.196522 7.370848 9.687403 31 32 33 34 35 31 H 0.000000 32 H 2.733146 0.000000 33 H 3.243129 1.777842 0.000000 34 H 6.025718 6.695341 7.044766 0.000000 35 H 3.613432 6.037639 5.727863 6.099016 0.000000 36 H 2.398867 4.097256 3.468589 7.269286 2.917370 37 H 4.522920 2.808750 2.332327 5.856070 6.667086 38 H 7.074968 6.486270 6.935138 3.065370 8.291386 39 H 8.141748 8.431814 9.046649 2.566994 8.564566 40 H 8.813766 8.583078 8.778928 3.460006 9.213388 41 H 6.249298 6.993243 7.872276 2.382259 6.933944 42 H 7.257704 6.793740 7.819442 3.950042 8.957947 43 H 9.666160 9.399463 10.158066 4.668321 10.637628 44 H 5.006338 5.640227 6.905601 4.024299 6.691341 45 H 8.198310 8.261503 9.471269 4.870576 9.632082 36 37 38 39 40 36 H 0.000000 37 H 5.212459 0.000000 38 H 8.515578 5.005172 0.000000 39 H 9.679508 7.537359 3.044774 0.000000 40 H 9.956872 6.832224 2.360258 2.734124 0.000000 41 H 8.049661 6.935821 3.935826 2.544681 4.795251 42 H 9.223207 6.312095 2.590437 3.054249 4.215027 43 H 11.382252 8.379182 3.466842 2.338987 3.228747 44 H 7.203462 6.426280 4.889660 4.612166 6.500022 45 H 10.311507 8.301143 4.663954 3.460939 5.659990 41 42 43 44 45 41 H 0.000000 42 H 3.058745 0.000000 43 H 4.261047 2.886878 0.000000 44 H 2.301368 3.459797 5.756476 0.000000 45 H 2.926361 2.321906 3.346010 3.360291 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955715 -1.160129 -0.818386 2 8 0 2.306833 0.076651 -1.416718 3 8 0 0.711451 -1.136758 -0.176601 4 6 0 3.028932 -1.520995 0.220064 5 6 0 2.385364 1.187273 -0.493622 6 6 0 -0.395748 -0.900584 -1.043952 7 6 0 3.109751 -0.429652 1.284792 8 8 0 2.786974 -2.745634 0.909072 9 6 0 3.392501 0.929894 0.630355 10 6 0 2.718001 2.393964 -1.365776 11 6 0 -1.639467 -0.749939 -0.189472 12 8 0 4.184304 -0.699032 2.180059 13 8 0 4.715537 0.953681 0.116592 14 8 0 1.757694 2.553637 -2.397012 15 6 0 -2.918887 -0.736576 -1.039995 16 8 0 -1.533738 0.483524 0.528713 17 6 0 -4.130998 -0.465585 -0.151249 18 8 0 -3.044274 -1.989056 -1.694082 19 6 0 -2.605643 0.694702 1.435538 20 6 0 -3.928804 0.797380 0.675482 21 8 0 -5.269945 -0.379619 -1.003073 22 8 0 -2.410073 1.907575 2.098129 23 8 0 -5.043290 0.912631 1.549788 24 1 0 1.949786 -1.880010 -1.651621 25 1 0 3.988681 -1.552402 -0.310579 26 1 0 1.395643 1.334703 -0.041728 27 1 0 -0.532667 -1.749284 -1.728106 28 1 0 -0.240580 0.012929 -1.630380 29 1 0 2.154323 -0.394663 1.825486 30 1 0 3.090988 -3.475533 0.349479 31 1 0 3.265726 1.720456 1.389648 32 1 0 2.689820 3.305982 -0.760824 33 1 0 3.731776 2.278910 -1.770861 34 1 0 -1.689820 -1.594542 0.516362 35 1 0 4.117024 -1.648527 2.380674 36 1 0 5.258661 0.522114 0.800792 37 1 0 1.757968 1.708196 -2.874543 38 1 0 -2.846017 0.081466 -1.775078 39 1 0 -4.241410 -1.315018 0.542973 40 1 0 -3.932637 -1.990223 -2.088413 41 1 0 -2.648861 -0.148952 2.149048 42 1 0 -3.858586 1.667113 0.005594 43 1 0 -6.034276 -0.177703 -0.438355 44 1 0 -1.588027 1.840556 2.610334 45 1 0 -4.903592 1.715130 2.078492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4151594 0.1258571 0.1229542 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2273.9944633286 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88435684 A.U. after 10 cycles Convg = 0.9606D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002449717 RMS 0.000343762 Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00240 0.00283 0.00447 0.00495 Eigenvalues --- 0.00547 0.00612 0.00681 0.00758 0.00858 Eigenvalues --- 0.01088 0.01230 0.01305 0.01344 0.01346 Eigenvalues --- 0.01374 0.01383 0.02135 0.02830 0.02910 Eigenvalues --- 0.03246 0.03320 0.04282 0.04459 0.04660 Eigenvalues --- 0.04740 0.04784 0.04863 0.04937 0.04973 Eigenvalues --- 0.05187 0.05217 0.05336 0.05475 0.05595 Eigenvalues --- 0.05666 0.05857 0.05884 0.05938 0.06151 Eigenvalues --- 0.06347 0.06508 0.06682 0.06727 0.06956 Eigenvalues --- 0.07006 0.07388 0.07756 0.07900 0.08453 Eigenvalues --- 0.09025 0.09406 0.10218 0.11126 0.11311 Eigenvalues --- 0.11579 0.11792 0.12618 0.13609 0.13937 Eigenvalues --- 0.14190 0.14474 0.15788 0.15949 0.16001 Eigenvalues --- 0.16064 0.16115 0.16244 0.16430 0.16846 Eigenvalues --- 0.17089 0.17791 0.17988 0.18362 0.18924 Eigenvalues --- 0.19365 0.19540 0.19955 0.20888 0.21326 Eigenvalues --- 0.22242 0.24879 0.25840 0.26667 0.26836 Eigenvalues --- 0.26911 0.27131 0.27331 0.27801 0.28015 Eigenvalues --- 0.28862 0.30190 0.31337 0.33963 0.34188 Eigenvalues --- 0.34222 0.34240 0.34300 0.34326 0.34351 Eigenvalues --- 0.34375 0.34392 0.34397 0.34431 0.34558 Eigenvalues --- 0.34761 0.35607 0.37700 0.37804 0.38038 Eigenvalues --- 0.39407 0.40083 0.40499 0.41206 0.41339 Eigenvalues --- 0.41475 0.41669 0.42128 0.42661 0.44788 Eigenvalues --- 0.50129 0.51016 0.51241 0.51354 0.51387 Eigenvalues --- 0.51420 0.51488 0.52662 0.869941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.301 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08159 0.04415 -0.00852 -0.11384 0.06082 DIIS coeff's: -0.24599 0.18180 Cosine: 0.808 > 0.500 Length: 1.000 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02396550 RMS(Int)= 0.00094158 Iteration 2 RMS(Cart)= 0.00101477 RMS(Int)= 0.00002154 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00002141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67976 -0.00106 -0.00069 -0.00048 -0.00116 2.67859 R2 2.64604 -0.00118 -0.00056 -0.00059 -0.00115 2.64489 R3 2.90330 0.00010 0.00008 0.00126 0.00133 2.90463 R4 2.08088 0.00004 0.00033 0.00013 0.00046 2.08135 R5 2.73309 0.00004 0.00065 0.00060 0.00127 2.73436 R6 2.69507 0.00001 0.00036 0.00100 0.00136 2.69643 R7 2.88529 0.00026 0.00135 -0.00026 0.00107 2.88636 R8 2.69444 0.00058 -0.00148 -0.00026 -0.00175 2.69270 R9 2.07327 0.00010 0.00055 0.00059 0.00113 2.07440 R10 2.89313 0.00026 0.00019 0.00111 0.00131 2.89444 R11 2.88293 0.00072 0.00056 0.00042 0.00098 2.88391 R12 2.07482 0.00005 0.00028 0.00060 0.00088 2.07570 R13 2.86570 0.00008 -0.00100 -0.00007 -0.00107 2.86464 R14 2.07621 -0.00009 0.00009 0.00010 0.00020 2.07641 R15 2.07223 0.00015 -0.00062 0.00012 -0.00050 2.07173 R16 2.90096 -0.00026 0.00028 -0.00222 -0.00195 2.89901 R17 2.69160 0.00122 0.00000 0.00139 0.00139 2.69299 R18 2.07562 -0.00009 -0.00008 -0.00032 -0.00040 2.07522 R19 1.83052 0.00029 0.00031 0.00125 0.00156 1.83208 R20 2.68244 0.00014 -0.00122 0.00014 -0.00108 2.68136 R21 2.08520 0.00007 0.00023 -0.00015 0.00008 2.08528 R22 2.67990 0.00127 -0.00094 0.00271 0.00178 2.68168 R23 2.06883 0.00001 0.00042 0.00024 0.00067 2.06950 R24 2.07446 0.00009 0.00018 -0.00002 0.00016 2.07462 R25 2.90335 0.00042 -0.00042 -0.00106 -0.00148 2.90187 R26 2.70462 0.00010 0.00067 0.00036 0.00102 2.70564 R27 2.08221 -0.00006 0.00009 -0.00021 -0.00012 2.08209 R28 1.83830 0.00014 0.00072 0.00060 0.00132 1.83962 R29 1.84126 -0.00035 0.00090 0.00009 0.00099 1.84225 R30 1.83489 0.00012 0.00026 0.00025 0.00051 1.83540 R31 2.88610 -0.00039 -0.00122 0.00136 0.00012 2.88622 R32 2.68065 0.00072 0.00056 0.00112 0.00167 2.68233 R33 2.08286 0.00018 -0.00016 -0.00022 -0.00038 2.08248 R34 2.68308 -0.00022 0.00111 0.00006 0.00118 2.68426 R35 2.87800 -0.00022 -0.00000 0.00005 0.00005 2.87805 R36 2.69258 -0.00245 0.00018 -0.00089 -0.00072 2.69186 R37 2.08356 0.00019 0.00023 -0.00113 -0.00090 2.08266 R38 1.83672 0.00033 0.00011 -0.00047 -0.00036 1.83636 R39 2.89010 -0.00055 0.00173 -0.00129 0.00045 2.89054 R40 2.63773 -0.00028 0.00014 0.00023 0.00037 2.63810 R41 2.08959 0.00010 -0.00038 -0.00021 -0.00059 2.08900 R42 2.68566 0.00022 -0.00040 0.00031 -0.00009 2.68557 R43 2.07880 0.00015 -0.00011 0.00045 0.00034 2.07913 R44 1.83593 -0.00045 0.00087 -0.00225 -0.00139 1.83455 R45 1.83470 -0.00014 0.00015 -0.00003 0.00012 1.83482 R46 1.83513 -0.00010 0.00007 0.00016 0.00024 1.83536 A1 1.98107 -0.00067 -0.00076 0.00016 -0.00058 1.98049 A2 1.89345 0.00029 0.00055 0.00099 0.00150 1.89495 A3 1.82578 -0.00018 -0.00070 -0.00135 -0.00204 1.82374 A4 1.89110 0.00027 0.00042 -0.00012 0.00030 1.89141 A5 1.93152 -0.00006 0.00149 -0.00158 -0.00011 1.93141 A6 1.94085 0.00035 -0.00107 0.00200 0.00094 1.94179 A7 1.99751 0.00019 0.00142 0.00035 0.00174 1.99926 A8 1.99752 -0.00057 -0.00096 0.00051 -0.00044 1.99707 A9 1.91817 0.00008 0.00245 0.00046 0.00287 1.92105 A10 1.99306 0.00025 0.00440 0.00375 0.00824 2.00129 A11 1.86595 -0.00018 -0.00057 0.00061 0.00005 1.86600 A12 1.86076 -0.00018 -0.00486 -0.00269 -0.00754 1.85322 A13 1.88750 -0.00001 0.00033 -0.00121 -0.00091 1.88659 A14 1.93647 0.00004 -0.00178 -0.00114 -0.00303 1.93344 A15 1.95541 -0.00026 0.00055 -0.00241 -0.00190 1.95351 A16 1.82798 0.00007 0.00009 0.00027 0.00036 1.82834 A17 1.89321 0.00015 -0.00043 0.00100 0.00058 1.89379 A18 1.99242 0.00017 -0.00022 0.00056 0.00036 1.99278 A19 1.88957 -0.00019 -0.00091 0.00004 -0.00086 1.88871 A20 1.90248 0.00008 0.00095 0.00064 0.00161 1.90409 A21 1.88649 -0.00026 0.00056 -0.00280 -0.00224 1.88426 A22 1.92574 0.00007 0.00053 0.00055 0.00108 1.92681 A23 1.93193 -0.00008 -0.00081 0.00022 -0.00057 1.93136 A24 1.90223 0.00038 -0.00250 0.00260 0.00009 1.90233 A25 1.91201 0.00004 0.00065 0.00003 0.00068 1.91269 A26 1.90513 -0.00015 0.00151 -0.00056 0.00094 1.90607 A27 1.92356 -0.00031 0.00170 -0.00180 -0.00018 1.92338 A28 1.92098 0.00034 -0.00291 0.00081 -0.00206 1.91891 A29 1.89653 0.00010 0.00114 0.00111 0.00227 1.89881 A30 1.87182 0.00018 0.00071 0.00170 0.00243 1.87425 A31 1.91970 -0.00013 0.00064 -0.00113 -0.00048 1.91922 A32 1.93141 -0.00018 -0.00129 -0.00073 -0.00204 1.92937 A33 1.89100 0.00059 0.00092 0.00256 0.00348 1.89448 A34 1.91846 0.00032 -0.00093 -0.00025 -0.00123 1.91723 A35 1.92261 -0.00007 0.00312 0.00087 0.00400 1.92661 A36 1.88510 -0.00018 -0.00157 -0.00109 -0.00265 1.88246 A37 1.91857 -0.00024 0.00002 -0.00132 -0.00128 1.91729 A38 1.89652 -0.00015 0.00110 0.00107 0.00218 1.89870 A39 1.92211 0.00032 -0.00179 0.00073 -0.00107 1.92104 A40 1.93598 -0.00032 -0.00052 -0.00197 -0.00249 1.93350 A41 1.91496 -0.00003 -0.00142 -0.00188 -0.00332 1.91165 A42 1.90648 -0.00008 0.00026 0.00017 0.00045 1.90693 A43 1.86564 0.00003 0.00158 0.00254 0.00411 1.86975 A44 1.94853 0.00052 -0.00043 0.00227 0.00188 1.95041 A45 1.89124 -0.00011 0.00046 -0.00115 -0.00067 1.89058 A46 1.95186 0.00052 -0.00113 0.00289 0.00178 1.95364 A47 1.88365 -0.00042 0.00309 -0.00302 0.00008 1.88373 A48 1.89894 -0.00019 -0.00156 -0.00151 -0.00309 1.89585 A49 1.90902 0.00007 -0.00004 0.00069 0.00065 1.90967 A50 1.89994 -0.00010 0.00088 0.00031 0.00119 1.90113 A51 1.92042 0.00012 -0.00126 0.00061 -0.00068 1.91973 A52 1.83594 0.00086 -0.00211 -0.00040 -0.00251 1.83343 A53 1.83171 -0.00014 -0.00250 0.00117 -0.00133 1.83039 A54 1.83320 0.00094 -0.00131 0.00492 0.00362 1.83681 A55 1.91804 -0.00046 0.00094 0.00055 0.00142 1.91946 A56 1.89778 0.00025 0.00300 -0.00410 -0.00111 1.89667 A57 1.89716 -0.00001 0.00102 0.00193 0.00295 1.90011 A58 1.93354 -0.00006 -0.00280 0.00005 -0.00268 1.93085 A59 1.88481 0.00028 -0.00189 0.00190 0.00003 1.88484 A60 1.93225 -0.00000 -0.00031 -0.00023 -0.00048 1.93177 A61 1.97458 -0.00021 -0.00081 -0.00029 -0.00116 1.97342 A62 1.93657 0.00020 0.00091 0.00247 0.00336 1.93993 A63 1.87257 -0.00053 -0.00104 -0.00200 -0.00304 1.86953 A64 1.88512 0.00026 0.00050 0.00085 0.00137 1.88649 A65 1.96126 -0.00002 0.00029 -0.00486 -0.00457 1.95669 A66 1.88639 0.00010 0.00074 0.00302 0.00381 1.89020 A67 1.92075 -0.00000 -0.00144 0.00068 -0.00079 1.91996 A68 1.84307 0.00088 -0.00170 0.00094 -0.00076 1.84231 A69 1.92382 0.00010 0.00211 -0.00160 0.00048 1.92430 A70 1.90355 -0.00011 -0.00025 -0.00003 -0.00026 1.90328 A71 1.90514 0.00006 -0.00081 0.00070 -0.00010 1.90504 A72 1.87422 -0.00020 -0.00046 0.00069 0.00024 1.87446 A73 1.91568 -0.00003 0.00034 0.00085 0.00119 1.91687 A74 1.94135 0.00019 -0.00089 -0.00065 -0.00154 1.93980 A75 1.90600 -0.00009 0.00078 0.00087 0.00164 1.90764 A76 1.87244 0.00000 0.00107 0.00032 0.00139 1.87383 A77 1.91087 0.00007 -0.00011 0.00039 0.00028 1.91115 A78 1.95861 -0.00008 -0.00037 -0.00147 -0.00182 1.95679 A79 1.87600 -0.00001 -0.00026 0.00026 -0.00001 1.87600 A80 1.93967 0.00010 -0.00109 -0.00033 -0.00141 1.93826 A81 1.86911 -0.00196 -0.00314 0.00022 -0.00292 1.86619 A82 1.88503 0.00002 -0.00003 -0.00113 -0.00116 1.88386 A83 1.86412 -0.00010 -0.00075 -0.00083 -0.00158 1.86254 D1 1.04055 0.00021 0.00347 0.00335 0.00683 1.04738 D2 -1.06248 0.00010 0.00305 0.00270 0.00577 -1.05671 D3 -3.13534 -0.00036 0.00439 0.00062 0.00503 -3.13031 D4 1.10639 -0.00026 -0.02294 0.01013 -0.01278 1.09361 D5 -3.07244 -0.00013 -0.02242 0.01141 -0.01105 -3.08349 D6 -0.94022 0.00044 -0.02256 0.01281 -0.00975 -0.94997 D7 1.04156 -0.00015 -0.00585 -0.00279 -0.00867 1.03289 D8 3.13138 -0.00016 -0.00734 -0.00339 -0.01073 3.12065 D9 -1.00303 -0.00008 -0.00721 -0.00194 -0.00913 -1.01217 D10 -1.11641 0.00032 -0.00553 -0.00354 -0.00908 -1.12549 D11 0.97341 0.00031 -0.00702 -0.00414 -0.01114 0.96227 D12 3.12218 0.00039 -0.00689 -0.00268 -0.00955 3.11264 D13 3.04026 -0.00000 -0.00695 -0.00276 -0.00974 3.03052 D14 -1.15310 -0.00001 -0.00844 -0.00336 -0.01180 -1.16490 D15 0.99567 0.00007 -0.00831 -0.00191 -0.01021 0.98546 D16 1.01000 -0.00019 0.00111 0.00124 0.00235 1.01235 D17 -3.10441 -0.00009 0.00122 0.00069 0.00190 -3.10251 D18 -1.07483 0.00011 0.00218 0.00201 0.00420 -1.07063 D19 -3.03266 0.00004 0.02170 -0.00466 0.01704 -3.01563 D20 1.17206 -0.00031 0.02410 -0.00644 0.01765 1.18972 D21 -0.93866 -0.00012 0.02238 -0.00625 0.01613 -0.92252 D22 -0.98868 0.00034 0.00433 -0.00122 0.00313 -0.98555 D23 -3.04971 0.00010 0.00422 -0.00271 0.00151 -3.04819 D24 1.11599 0.00005 0.00689 -0.00301 0.00386 1.11985 D25 3.12585 0.00011 0.00046 -0.00437 -0.00385 3.12200 D26 1.06482 -0.00013 0.00035 -0.00586 -0.00547 1.05935 D27 -1.05267 -0.00018 0.00302 -0.00616 -0.00312 -1.05579 D28 1.04242 0.00016 0.00517 -0.00093 0.00424 1.04665 D29 -1.01861 -0.00008 0.00505 -0.00241 0.00262 -1.01599 D30 -3.13610 -0.00013 0.00773 -0.00272 0.00497 -3.13113 D31 1.42796 -0.00053 -0.05082 -0.08882 -0.13957 1.28839 D32 -2.73344 -0.00041 -0.04826 -0.08781 -0.13618 -2.86961 D33 -0.68209 -0.00051 -0.05183 -0.09145 -0.14325 -0.82534 D34 -0.89399 -0.00002 -0.00062 -0.00625 -0.00686 -0.90085 D35 1.22270 -0.00015 0.00082 -0.00750 -0.00667 1.21603 D36 -2.96054 0.00009 -0.00049 -0.00675 -0.00724 -2.96778 D37 -2.96805 -0.00004 -0.00095 -0.00524 -0.00619 -2.97424 D38 -0.85137 -0.00017 0.00050 -0.00648 -0.00600 -0.85736 D39 1.24859 0.00007 -0.00082 -0.00574 -0.00657 1.24202 D40 1.19298 -0.00011 -0.00142 -0.00645 -0.00786 1.18512 D41 -2.97352 -0.00025 0.00003 -0.00770 -0.00767 -2.98119 D42 -0.87357 -0.00001 -0.00129 -0.00696 -0.00824 -0.88181 D43 0.97722 0.00054 0.01099 0.02975 0.04072 1.01794 D44 3.03451 0.00035 0.01171 0.03050 0.04222 3.07673 D45 -1.17785 0.00015 0.01163 0.02808 0.03971 -1.13814 D46 3.12221 0.00037 0.01157 0.02726 0.03882 -3.12215 D47 -1.10368 0.00018 0.01230 0.02801 0.04031 -1.06337 D48 0.96714 -0.00002 0.01221 0.02559 0.03780 1.00495 D49 -1.04595 0.00029 0.01098 0.02816 0.03913 -1.00682 D50 1.01134 0.00011 0.01170 0.02891 0.04062 1.05197 D51 3.08217 -0.00009 0.01162 0.02649 0.03812 3.12029 D52 -2.96805 -0.00011 0.00615 -0.01152 -0.00538 -2.97343 D53 1.21462 -0.00023 0.00482 -0.01216 -0.00733 1.20729 D54 -0.86876 -0.00003 0.00549 -0.01031 -0.00483 -0.87359 D55 -0.87476 0.00004 0.00568 -0.01100 -0.00534 -0.88010 D56 -2.97527 -0.00008 0.00434 -0.01164 -0.00729 -2.98256 D57 1.22453 0.00012 0.00501 -0.00979 -0.00479 1.21975 D58 1.20865 0.00012 0.00637 -0.01010 -0.00374 1.20492 D59 -0.89186 -0.00001 0.00503 -0.01074 -0.00569 -0.89754 D60 -2.97524 0.00020 0.00570 -0.00889 -0.00318 -2.97843 D61 0.90593 -0.00000 -0.00209 0.00621 0.00410 0.91003 D62 -1.21317 0.00003 -0.00538 0.00614 0.00075 -1.21242 D63 2.96542 -0.00012 -0.00388 0.00537 0.00148 2.96691 D64 2.99697 0.00034 -0.00420 0.00719 0.00298 2.99994 D65 0.87786 0.00037 -0.00750 0.00712 -0.00038 0.87748 D66 -1.22672 0.00022 -0.00599 0.00636 0.00036 -1.22637 D67 -1.18477 0.00015 -0.00497 0.00668 0.00171 -1.18307 D68 2.97931 0.00019 -0.00826 0.00661 -0.00165 2.97766 D69 0.87472 0.00003 -0.00676 0.00584 -0.00092 0.87380 D70 -0.77532 -0.00005 0.02336 0.02416 0.04751 -0.72781 D71 -2.86801 0.00002 0.02257 0.02485 0.04744 -2.82057 D72 1.32120 0.00018 0.02212 0.02560 0.04770 1.36890 D73 -2.84657 -0.00010 0.00822 -0.00094 0.00730 -2.83927 D74 -0.72996 0.00009 0.00911 -0.00155 0.00753 -0.72243 D75 1.35911 -0.00004 0.00935 -0.00060 0.00874 1.36786 D76 -0.98314 0.00013 -0.02471 -0.01534 -0.04004 -1.02318 D77 -3.07021 0.00033 -0.02360 -0.01349 -0.03712 -3.10733 D78 1.14759 0.00016 -0.02499 -0.01492 -0.03991 1.10768 D79 -3.05867 0.00002 -0.00511 0.00586 0.00075 -3.05792 D80 1.10544 0.00023 -0.00417 0.00804 0.00388 1.10932 D81 -0.99940 0.00009 -0.00624 0.00961 0.00336 -0.99604 D82 -0.97304 -0.00013 -0.00198 0.00437 0.00242 -0.97063 D83 -3.09211 0.00007 -0.00104 0.00655 0.00554 -3.08658 D84 1.08623 -0.00006 -0.00311 0.00812 0.00502 1.09126 D85 1.12581 -0.00001 -0.00301 0.00571 0.00270 1.12851 D86 -0.99326 0.00020 -0.00208 0.00789 0.00582 -0.98745 D87 -3.09810 0.00006 -0.00415 0.00946 0.00531 -3.09280 D88 -3.07326 0.00049 0.00058 0.00430 0.00487 -3.06839 D89 1.08273 0.00007 0.00006 0.00222 0.00226 1.08499 D90 -1.00355 0.00008 -0.00023 0.00104 0.00082 -1.00273 D91 0.92914 0.00023 -0.00062 -0.00702 -0.00763 0.92151 D92 3.07763 -0.00002 -0.00040 -0.01281 -0.01321 3.06441 D93 -1.13550 -0.00016 -0.00246 -0.01263 -0.01506 -1.15056 D94 3.02666 0.00020 0.00191 -0.01173 -0.00980 3.01685 D95 -1.10804 -0.00005 0.00213 -0.01753 -0.01538 -1.12342 D96 0.96202 -0.00019 0.00008 -0.01735 -0.01723 0.94479 D97 -1.13777 0.00034 -0.00123 -0.01077 -0.01201 -1.14978 D98 1.01072 0.00009 -0.00101 -0.01656 -0.01760 0.99312 D99 3.08078 -0.00005 -0.00307 -0.01638 -0.01944 3.06134 D100 2.97395 -0.00034 0.00626 0.01244 0.01869 2.99264 D101 0.86438 0.00011 0.00495 0.01437 0.01931 0.88369 D102 -1.22619 -0.00020 0.00921 0.01211 0.02133 -1.20485 D103 -1.10016 -0.00006 0.00270 -0.00385 -0.00114 -1.10130 D104 3.12945 0.00020 0.00217 -0.00373 -0.00156 3.12789 D105 1.00516 0.00000 0.00391 -0.00335 0.00056 1.00572 D106 -0.93029 -0.00040 0.00432 0.00409 0.00844 -0.92184 D107 -3.05706 -0.00025 0.00365 0.00516 0.00884 -3.04823 D108 1.11939 -0.00042 0.00439 0.00514 0.00955 1.12894 D109 -3.02678 0.00015 0.00487 0.00822 0.01310 -3.01368 D110 1.12963 0.00029 0.00420 0.00929 0.01350 1.14312 D111 -0.97710 0.00013 0.00494 0.00927 0.01421 -0.96289 D112 1.13358 0.00009 0.00600 0.00840 0.01441 1.14799 D113 -0.99319 0.00024 0.00534 0.00947 0.01480 -0.97839 D114 -3.09992 0.00007 0.00607 0.00944 0.01552 -3.08441 D115 -3.10915 0.00020 -0.00627 -0.04294 -0.04921 3.12483 D116 -0.97597 0.00008 -0.00564 -0.04426 -0.04993 -1.02589 D117 1.12714 0.00019 -0.00552 -0.04318 -0.04868 1.07846 D118 0.99357 0.00018 -0.00454 0.00040 -0.00414 0.98942 D119 3.06746 0.00008 -0.00293 0.00046 -0.00246 3.06500 D120 -1.07797 0.00015 -0.00469 -0.00069 -0.00538 -1.08336 D121 3.06517 -0.00002 -0.00392 -0.00012 -0.00405 3.06112 D122 -1.14412 -0.00012 -0.00231 -0.00006 -0.00237 -1.14649 D123 0.99363 -0.00005 -0.00407 -0.00122 -0.00529 0.98834 D124 -1.10541 0.00007 -0.00509 0.00001 -0.00509 -1.11050 D125 0.96848 -0.00003 -0.00348 0.00007 -0.00340 0.96508 D126 3.10623 0.00004 -0.00524 -0.00109 -0.00632 3.09991 D127 -1.09278 -0.00006 -0.00303 -0.00352 -0.00656 -1.09933 D128 3.10578 0.00000 -0.00515 -0.00199 -0.00712 3.09866 D129 1.00942 0.00005 -0.00475 -0.00308 -0.00782 1.00160 D130 3.13317 -0.00009 -0.00076 0.00016 -0.00060 3.13257 D131 1.03964 0.00006 -0.00220 -0.00025 -0.00245 1.03718 D132 -1.06161 0.00006 -0.00087 0.00065 -0.00021 -1.06182 Item Value Threshold Converged? Maximum Force 0.002450 0.002500 YES RMS Force 0.000344 0.001667 YES Maximum Displacement 0.128133 0.010000 NO RMS Displacement 0.024161 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417451 0.000000 3 O 1.399614 2.355540 0.000000 4 C 1.537062 2.399916 2.382733 0.000000 5 C 2.409796 1.446961 2.885775 2.874052 0.000000 6 C 2.376231 2.889768 1.426891 3.704126 3.515789 7 C 2.511305 2.863858 2.905544 1.527396 2.509009 8 O 2.494186 3.692412 2.844975 1.424914 4.192813 9 C 2.922454 2.468805 3.489021 2.510908 1.531672 10 C 3.677141 2.355323 4.233429 4.238337 1.526099 11 C 3.669555 4.199857 2.380741 4.747242 4.460533 12 O 3.766495 4.132362 4.227889 2.418430 3.735599 13 O 3.597219 2.986028 4.530284 2.993787 2.423535 14 O 4.055722 2.742176 4.430093 5.022911 2.424778 15 C 4.898183 5.287342 3.752645 6.131667 5.648357 16 O 4.071747 4.299581 2.850830 4.975354 4.081189 17 C 6.160650 6.565512 4.887774 7.245496 6.705409 18 O 5.153892 5.740035 4.142916 6.398903 6.395862 19 C 5.401209 5.689026 4.110161 6.155452 5.341393 20 C 6.370587 6.594390 5.095011 7.334959 6.401275 21 O 7.265831 7.576768 6.082184 8.463637 7.794426 22 O 6.061263 6.131500 4.908913 6.668192 5.459836 23 O 7.662957 7.946297 6.340867 8.518369 7.675441 24 H 1.101401 2.000912 2.063945 2.191612 3.307541 25 H 2.132916 2.595931 3.306783 1.097727 3.185474 26 H 2.673032 2.075851 2.571885 3.295825 1.098415 27 H 2.722819 3.391992 2.082374 4.076555 4.322609 28 H 2.611738 2.540473 2.083679 4.051421 3.081806 29 H 2.767356 3.281226 2.593065 2.149332 2.813711 30 H 2.778438 4.016019 3.291967 1.961908 4.774482 31 H 3.862469 3.389997 4.154142 3.455002 2.144819 32 H 4.527982 3.319095 4.910939 4.927381 2.155381 33 H 3.972239 2.628477 4.819794 4.349013 2.153947 34 H 3.904981 4.732665 2.537393 4.730286 5.024850 35 H 3.877763 4.530953 4.293430 2.400959 4.386046 36 H 4.037398 3.714752 4.937664 3.070346 3.222405 37 H 3.574143 2.300369 4.074835 4.695322 2.536094 38 H 5.049847 5.148688 4.087081 6.406996 5.476346 39 H 6.356597 6.970143 5.017184 7.293864 7.148486 40 H 6.086249 6.595731 5.095384 7.360657 7.232502 41 H 5.556442 6.086331 4.194627 6.133039 5.812756 42 H 6.513064 6.504583 5.366299 7.581381 6.249817 43 H 8.055235 8.384545 6.814796 9.181857 8.505538 44 H 5.751966 5.847626 4.672927 6.158222 5.051709 45 H 7.965360 8.150614 6.678880 8.741334 7.708448 6 7 8 9 10 6 C 0.000000 7 C 4.240163 0.000000 8 O 4.175874 2.361437 0.000000 9 C 4.529723 1.534088 3.729407 0.000000 10 C 4.533843 3.892517 5.621858 2.567048 0.000000 11 C 1.515900 4.982599 4.986973 5.361312 5.476237 12 O 5.610411 1.425070 2.771983 2.385539 4.932607 13 O 5.556689 2.417687 4.238233 1.418916 2.882965 14 O 4.270871 4.928495 6.344096 3.805143 1.419085 15 C 2.528870 6.467563 6.371722 6.727685 6.423839 16 O 2.384165 4.774428 5.396445 4.925625 4.996099 17 C 3.865771 7.376702 7.373969 7.676312 7.481299 18 O 2.938749 7.023540 6.461319 7.441797 7.228368 19 C 3.684401 5.804663 6.403501 6.030852 6.212200 20 C 4.282769 7.152651 7.592899 7.297673 7.090850 21 O 4.898828 8.677316 8.629759 8.887641 8.408829 22 O 4.671199 6.014181 7.048146 6.028022 6.163255 23 O 5.622903 8.244593 8.657035 8.457541 8.377593 24 H 2.616925 3.477489 2.843736 3.895450 4.351020 25 H 4.493971 2.139952 2.084505 2.721883 4.288299 26 H 3.032113 2.788981 4.406663 2.145770 2.152278 27 H 1.098788 4.920237 4.377244 5.313465 5.275765 28 H 1.096312 4.460585 4.822002 4.370130 3.789106 29 H 3.884015 1.098160 2.596650 2.170192 4.271892 30 H 4.462531 3.202351 0.969496 4.439301 6.119731 31 H 5.124022 2.159050 4.511693 1.103484 2.884901 32 H 5.235049 4.263114 6.265945 2.822077 1.095130 33 H 5.230546 4.142121 5.773359 2.793159 1.097844 34 H 2.139788 5.003694 4.651191 5.675381 6.217236 35 H 5.718149 1.923235 2.238868 3.194136 5.678851 36 H 6.110067 2.393034 4.081664 1.916724 3.836538 37 H 3.836599 4.899001 5.980133 3.970745 1.918803 38 H 2.741065 6.711568 6.863660 6.726677 6.003410 39 H 4.188333 7.454162 7.209422 7.960430 8.090337 40 H 3.843166 7.970829 7.428656 8.336247 7.966509 41 H 3.977106 5.811532 6.135886 6.301572 6.867794 42 H 4.446009 7.369372 8.026543 7.287806 6.711311 43 H 5.714859 9.301845 9.294562 9.536819 9.131805 44 H 4.722647 5.346470 6.526656 5.402986 5.853460 45 H 6.074330 8.301611 8.947023 8.422251 8.342921 11 12 13 14 15 11 C 0.000000 12 O 6.289417 0.000000 13 O 6.577137 2.696870 0.000000 14 O 5.180600 6.122893 4.218899 0.000000 15 C 1.535605 7.800541 7.891890 5.819637 0.000000 16 O 1.431765 6.052466 6.257067 4.800038 2.422766 17 C 2.508659 8.637057 8.946883 6.915814 1.527324 18 O 2.401758 8.315655 8.494562 6.612703 1.419427 19 C 2.379373 6.950919 7.417121 6.023051 2.877852 20 C 2.896400 8.369525 8.638001 6.616753 2.516106 21 O 3.736415 9.975542 10.110081 7.652828 2.375384 22 O 3.590567 7.056226 7.420409 6.081137 4.136787 23 O 4.167351 9.366802 9.834860 7.948841 3.735908 24 H 4.041386 4.590852 4.328695 4.523856 5.048940 25 H 5.684497 2.637058 2.642246 5.150851 6.995672 26 H 3.666946 4.101527 3.348295 2.659403 4.867449 27 H 2.142336 6.227482 6.189083 4.917736 2.685423 28 H 2.148073 5.880571 5.326922 3.296807 2.842604 29 H 4.315584 2.082114 3.358715 5.153325 5.840241 30 H 5.391589 3.554031 4.762955 6.748950 6.656365 31 H 5.711583 2.709631 2.074971 4.144422 7.074976 32 H 5.959473 5.168641 3.202680 2.031881 6.914365 33 H 6.329612 4.991138 2.537338 2.091338 7.290454 34 H 1.101794 6.178835 6.902081 6.090674 2.160928 35 H 6.379500 0.973483 3.480280 6.782619 7.887984 36 H 7.073766 2.128605 0.974876 5.177265 8.463728 37 H 4.943545 6.138556 4.314699 0.971251 5.534985 38 H 2.160324 8.102364 7.826955 5.200026 1.102000 39 H 2.771023 8.622571 9.250826 7.662946 2.143028 40 H 3.225293 9.273147 9.390396 7.236710 1.923262 41 H 2.616752 6.839226 7.697390 6.817312 3.255651 42 H 3.292889 8.642275 8.576306 6.087487 2.793094 43 H 4.436914 10.557744 10.806818 8.413471 3.217937 44 H 3.815835 6.283061 6.803302 5.995169 4.664355 45 H 4.674454 9.371417 9.810479 7.980019 4.437271 16 17 18 19 20 16 O 0.000000 17 C 2.848219 0.000000 18 O 3.652245 2.423867 0.000000 19 C 1.420448 2.489810 4.144841 0.000000 20 C 2.421101 1.523000 3.763944 1.529609 0.000000 21 O 4.123451 1.424471 2.835401 3.766006 2.445767 22 O 2.293692 3.696298 5.474248 1.396025 2.359155 23 O 3.680091 2.372966 4.787766 2.448703 1.421142 24 H 4.735011 6.430474 5.017340 6.070593 6.868844 25 H 5.928581 8.192892 7.196258 7.163461 8.305627 26 H 3.072030 5.785041 5.776070 4.278495 5.365597 27 H 3.329570 4.136152 2.528659 4.503430 4.882618 28 H 2.563184 4.189730 3.447279 3.935370 4.425322 29 H 3.993236 6.587997 6.491526 4.878706 6.289294 30 H 5.996819 7.746993 6.547888 7.046388 8.128307 31 H 5.012306 7.850056 7.944486 5.936747 7.262900 32 H 5.231352 7.805493 7.865526 6.285060 7.206264 33 H 5.978925 8.433452 7.970089 7.236515 8.127805 34 H 2.083891 2.774388 2.619313 2.630102 3.280111 35 H 6.316596 8.724352 8.266024 7.183449 8.585099 36 H 6.773715 9.473356 9.025765 7.864398 9.166444 37 H 4.838679 6.778914 6.144702 6.157960 6.695955 38 H 2.686751 2.141721 2.081844 3.284908 2.782500 39 H 3.262656 1.102097 2.616566 2.752841 2.142017 40 H 4.328189 2.478351 0.971758 4.628885 3.931610 41 H 2.066387 2.760040 4.276635 1.105453 2.169993 42 H 2.664361 2.156102 4.122064 2.135790 1.100231 43 H 4.656693 1.943381 3.699922 4.014192 2.587446 44 H 2.487828 4.406886 5.942199 1.930419 3.211067 45 H 3.906139 3.213459 5.602763 2.591183 1.938278 21 22 23 24 25 21 O 0.000000 22 O 4.794212 0.000000 23 O 2.874565 2.867860 0.000000 24 H 7.411701 6.875222 8.183047 0.000000 25 H 9.356159 7.633901 9.529766 2.460446 0.000000 26 H 6.911593 4.364473 6.610105 3.639789 3.891518 27 H 4.986630 5.616914 6.180412 2.501368 4.752993 28 H 5.075392 4.717024 5.834596 2.889727 4.691905 29 H 7.940204 5.085448 7.299779 3.796015 3.045774 30 H 8.926757 7.799521 9.219563 2.742938 2.263684 31 H 9.083675 5.686284 8.320409 4.894501 3.759491 32 H 8.748139 5.990175 8.399774 5.314364 5.039859 33 H 9.348398 7.227817 9.433162 4.501546 4.116712 34 H 4.079063 3.908283 4.309464 4.251338 5.740104 35 H 10.071772 7.428658 9.551386 4.563805 2.657768 36 H 10.696361 7.861772 10.307120 4.754990 2.663699 37 H 7.483127 6.426870 8.081708 3.840909 4.771471 38 H 2.573668 4.313308 4.080531 5.190608 7.177349 39 H 2.077955 4.030803 2.570659 6.611765 8.291120 40 H 2.367971 5.923590 4.792785 5.916191 8.141552 41 H 4.111778 2.069824 2.684685 6.206642 7.199028 42 H 2.672340 2.554520 2.086525 7.012241 8.477958 43 H 0.970801 4.906983 2.495821 8.259442 10.114484 44 H 5.612312 0.970943 3.728634 6.659719 7.120199 45 H 3.745928 2.498152 0.971231 8.586341 9.746454 26 27 28 29 30 26 H 0.000000 27 H 4.011997 0.000000 28 H 2.633839 1.789395 0.000000 29 H 2.647117 4.673911 4.229505 0.000000 30 H 5.075155 4.429151 5.129929 3.532690 0.000000 31 H 2.386942 6.026162 4.931119 2.428980 5.317894 32 H 2.479848 6.088091 4.503294 4.533512 6.868876 33 H 3.058445 5.839926 4.532796 4.758689 6.171730 34 H 4.275566 2.525066 3.046602 4.245393 5.043655 35 H 4.704968 6.212095 6.144698 2.410457 2.958805 36 H 4.036274 6.716345 6.020782 3.389089 4.620611 37 H 2.882458 4.308352 2.873969 5.183401 6.263548 38 H 4.730922 2.955115 2.611668 6.182066 7.149724 39 H 6.241893 4.375787 4.749210 6.604606 7.563871 40 H 6.587087 3.427307 4.218630 7.423264 7.495238 41 H 4.801612 4.694797 4.485647 4.804098 6.775433 42 H 5.232617 5.086463 4.314004 6.595431 8.562988 43 H 7.567922 5.861982 5.919552 8.495762 9.633962 44 H 3.991498 5.729902 4.818368 4.391593 7.344393 45 H 6.617232 6.753078 6.200931 7.340208 9.584753 31 32 33 34 35 31 H 0.000000 32 H 2.707316 0.000000 33 H 3.263878 1.777769 0.000000 34 H 6.029689 6.696739 7.017674 0.000000 35 H 3.621309 6.013570 5.728768 6.120289 0.000000 36 H 2.400385 4.074378 3.500803 7.265164 2.890390 37 H 4.532740 2.814521 2.322865 5.831876 6.691780 38 H 7.062455 6.481828 6.879258 3.066643 8.296735 39 H 8.146220 8.433139 9.014038 2.580660 8.601547 40 H 8.808887 8.577373 8.725891 3.463598 9.233710 41 H 6.232493 6.981003 7.838990 2.380664 6.942577 42 H 7.227087 6.776405 7.766174 3.954063 8.958232 43 H 9.651952 9.392864 10.107031 4.664295 10.651553 44 H 4.974612 5.626516 6.878724 4.021949 6.679381 45 H 8.160723 8.238478 9.422203 4.864924 9.626812 36 37 38 39 40 36 H 0.000000 37 H 5.253925 0.000000 38 H 8.499645 4.940552 0.000000 39 H 9.681953 7.491608 3.044465 0.000000 40 H 9.950637 6.782344 2.351676 2.732879 0.000000 41 H 8.026890 6.887732 3.942288 2.562769 4.801975 42 H 9.194941 6.236160 2.607177 3.055900 4.224232 43 H 11.366045 8.310178 3.468185 2.317186 3.218551 44 H 7.167112 6.377007 4.899701 4.623732 6.503770 45 H 10.274028 8.226463 4.674263 3.460347 5.667084 41 42 43 44 45 41 H 0.000000 42 H 3.059305 0.000000 43 H 4.270233 2.903874 0.000000 44 H 2.296440 3.459913 5.770199 0.000000 45 H 2.920226 2.319675 3.370375 3.354097 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.958257 -1.170625 -0.817886 2 8 0 2.294255 0.066630 -1.422430 3 8 0 0.713289 -1.158814 -0.178484 4 6 0 3.034659 -1.514726 0.223994 5 6 0 2.366559 1.183706 -0.505583 6 6 0 -0.394060 -0.924885 -1.047433 7 6 0 3.113528 -0.413457 1.279420 8 8 0 2.808528 -2.729452 0.933702 9 6 0 3.385024 0.941092 0.612401 10 6 0 2.680677 2.389758 -1.386348 11 6 0 -1.634315 -0.763181 -0.190944 12 8 0 4.193449 -0.672428 2.172465 13 8 0 4.705038 0.966264 0.092543 14 8 0 1.681148 2.562429 -2.378783 15 6 0 -2.916374 -0.743281 -1.035934 16 8 0 -1.517335 0.470855 0.525590 17 6 0 -4.124193 -0.460259 -0.144985 18 8 0 -3.054644 -1.999804 -1.681539 19 6 0 -2.583553 0.687444 1.438795 20 6 0 -3.910863 0.797707 0.686603 21 8 0 -5.259070 -0.352296 -0.999103 22 8 0 -2.377209 1.898894 2.101137 23 8 0 -5.018128 0.915168 1.569672 24 1 0 1.961461 -1.893363 -1.648984 25 1 0 3.994669 -1.547084 -0.307361 26 1 0 1.378575 1.321995 -0.045932 27 1 0 -0.536095 -1.778141 -1.725014 28 1 0 -0.235531 -0.016220 -1.639969 29 1 0 2.161586 -0.378233 1.825791 30 1 0 2.996541 -3.472806 0.340408 31 1 0 3.258839 1.739033 1.364095 32 1 0 2.687947 3.297964 -0.774450 33 1 0 3.677070 2.264503 -1.829940 34 1 0 -1.685682 -1.606205 0.516602 35 1 0 4.155299 -1.629873 2.344256 36 1 0 5.251425 0.536646 0.776118 37 1 0 1.676335 1.732580 -2.883418 38 1 0 -2.842211 0.068973 -1.776979 39 1 0 -4.249439 -1.312469 0.542524 40 1 0 -3.937725 -1.988732 -2.086950 41 1 0 -2.626167 -0.155249 2.152993 42 1 0 -3.841974 1.670858 0.020743 43 1 0 -6.027325 -0.187794 -0.428858 44 1 0 -1.555671 1.823625 2.613132 45 1 0 -4.868560 1.714678 2.100429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4150600 0.1265096 0.1235753 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2275.6461136828 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88441273 A.U. after 11 cycles Convg = 0.4611D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001638094 RMS 0.000296336 Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.35D-01 RLast= 3.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00271 0.00332 0.00447 0.00493 Eigenvalues --- 0.00551 0.00607 0.00672 0.00742 0.00858 Eigenvalues --- 0.01064 0.01231 0.01306 0.01345 0.01348 Eigenvalues --- 0.01374 0.01385 0.02131 0.02828 0.02916 Eigenvalues --- 0.03248 0.03319 0.04272 0.04451 0.04615 Eigenvalues --- 0.04725 0.04779 0.04855 0.04899 0.04969 Eigenvalues --- 0.05194 0.05229 0.05317 0.05481 0.05592 Eigenvalues --- 0.05667 0.05847 0.05880 0.05934 0.06151 Eigenvalues --- 0.06361 0.06509 0.06699 0.06758 0.06975 Eigenvalues --- 0.07035 0.07390 0.07755 0.07892 0.08476 Eigenvalues --- 0.09036 0.09431 0.10274 0.11082 0.11318 Eigenvalues --- 0.11636 0.11788 0.12595 0.13597 0.13973 Eigenvalues --- 0.14214 0.14529 0.15850 0.15948 0.15992 Eigenvalues --- 0.16065 0.16117 0.16379 0.16449 0.16853 Eigenvalues --- 0.17109 0.17616 0.17812 0.18348 0.18964 Eigenvalues --- 0.19272 0.19564 0.19990 0.20711 0.21335 Eigenvalues --- 0.22206 0.24958 0.25852 0.26633 0.26712 Eigenvalues --- 0.26913 0.27131 0.27248 0.27815 0.28107 Eigenvalues --- 0.28976 0.30071 0.31336 0.33988 0.34188 Eigenvalues --- 0.34221 0.34241 0.34288 0.34327 0.34353 Eigenvalues --- 0.34376 0.34389 0.34393 0.34431 0.34579 Eigenvalues --- 0.34766 0.35607 0.37640 0.37733 0.38020 Eigenvalues --- 0.39444 0.40040 0.40330 0.41204 0.41331 Eigenvalues --- 0.41492 0.41631 0.42076 0.42664 0.43876 Eigenvalues --- 0.49227 0.50954 0.51239 0.51334 0.51387 Eigenvalues --- 0.51416 0.51479 0.51793 0.846621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.84924 0.28095 -0.32717 0.34850 -0.16612 DIIS coeff's: 0.16941 -0.11781 0.06837 -0.23582 0.13382 DIIS coeff's: 0.09548 -0.00663 0.00546 -0.09769 Cosine: 0.862 > 0.500 Length: 1.706 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03470881 RMS(Int)= 0.00141776 Iteration 2 RMS(Cart)= 0.00146252 RMS(Int)= 0.00003965 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00003931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003931 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67859 -0.00099 0.00018 -0.00139 -0.00122 2.67738 R2 2.64489 -0.00036 -0.00096 0.00001 -0.00095 2.64394 R3 2.90463 -0.00032 0.00011 -0.00144 -0.00131 2.90332 R4 2.08135 0.00015 0.00016 -0.00022 -0.00007 2.08128 R5 2.73436 -0.00035 0.00080 -0.00032 0.00048 2.73484 R6 2.69643 -0.00026 -0.00147 0.00064 -0.00083 2.69560 R7 2.88636 0.00011 -0.00159 0.00267 0.00108 2.88744 R8 2.69270 0.00050 0.00045 0.00041 0.00086 2.69356 R9 2.07440 0.00009 -0.00049 0.00070 0.00020 2.07461 R10 2.89444 -0.00036 -0.00119 0.00004 -0.00117 2.89327 R11 2.88391 -0.00005 0.00098 -0.00060 0.00038 2.88429 R12 2.07570 -0.00033 -0.00069 0.00007 -0.00062 2.07508 R13 2.86464 0.00054 0.00105 0.00020 0.00124 2.86588 R14 2.07641 -0.00016 -0.00015 -0.00036 -0.00050 2.07591 R15 2.07173 0.00019 0.00075 0.00017 0.00092 2.07265 R16 2.89901 0.00008 0.00095 -0.00044 0.00052 2.89953 R17 2.69299 0.00129 -0.00062 0.00220 0.00158 2.69457 R18 2.07522 0.00003 0.00032 -0.00016 0.00016 2.07538 R19 1.83208 -0.00013 -0.00050 0.00045 -0.00005 1.83203 R20 2.68136 0.00034 0.00058 0.00048 0.00106 2.68242 R21 2.08528 0.00012 0.00001 0.00010 0.00011 2.08539 R22 2.68168 0.00054 -0.00069 0.00035 -0.00035 2.68133 R23 2.06950 -0.00027 -0.00146 -0.00011 -0.00156 2.06793 R24 2.07462 -0.00004 0.00043 0.00025 0.00068 2.07530 R25 2.90187 0.00052 0.00227 0.00047 0.00271 2.90458 R26 2.70564 -0.00039 -0.00106 0.00037 -0.00065 2.70500 R27 2.08209 0.00003 0.00002 -0.00010 -0.00008 2.08201 R28 1.83962 -0.00036 -0.00098 0.00005 -0.00093 1.83869 R29 1.84225 -0.00069 -0.00125 -0.00006 -0.00131 1.84094 R30 1.83540 -0.00035 0.00055 0.00049 0.00104 1.83644 R31 2.88622 -0.00033 -0.00168 0.00076 -0.00096 2.88526 R32 2.68233 0.00042 -0.00049 0.00017 -0.00032 2.68201 R33 2.08248 0.00020 0.00072 -0.00033 0.00039 2.08286 R34 2.68426 -0.00052 -0.00119 0.00050 -0.00064 2.68361 R35 2.87805 -0.00022 -0.00040 -0.00069 -0.00113 2.87692 R36 2.69186 -0.00129 -0.00434 0.00074 -0.00360 2.68826 R37 2.08266 0.00031 0.00143 -0.00038 0.00105 2.08371 R38 1.83636 0.00048 0.00064 0.00013 0.00077 1.83713 R39 2.89054 -0.00071 -0.00125 -0.00064 -0.00185 2.88869 R40 2.63810 -0.00031 -0.00111 0.00045 -0.00066 2.63744 R41 2.08900 0.00025 0.00049 -0.00003 0.00047 2.08947 R42 2.68557 0.00035 0.00037 0.00051 0.00088 2.68645 R43 2.07913 -0.00001 0.00003 -0.00006 -0.00003 2.07910 R44 1.83455 0.00015 0.00077 -0.00014 0.00063 1.83518 R45 1.83482 -0.00020 -0.00030 0.00004 -0.00026 1.83455 R46 1.83536 -0.00020 -0.00035 0.00004 -0.00032 1.83504 A1 1.98049 -0.00015 -0.00224 -0.00030 -0.00255 1.97794 A2 1.89495 0.00015 -0.00033 0.00034 0.00000 1.89495 A3 1.82374 -0.00026 0.00027 -0.00107 -0.00078 1.82296 A4 1.89141 0.00008 0.00010 0.00141 0.00151 1.89292 A5 1.93141 -0.00004 -0.00092 0.00014 -0.00079 1.93062 A6 1.94179 0.00022 0.00322 -0.00062 0.00262 1.94441 A7 1.99926 0.00002 -0.00196 0.00075 -0.00133 1.99793 A8 1.99707 -0.00024 -0.00138 0.00031 -0.00108 1.99600 A9 1.92105 0.00016 -0.00268 0.00109 -0.00165 1.91940 A10 2.00129 -0.00016 -0.00253 -0.00181 -0.00439 1.99690 A11 1.86600 -0.00023 0.00065 -0.00189 -0.00121 1.86478 A12 1.85322 0.00007 0.00171 0.00265 0.00442 1.85764 A13 1.88659 -0.00004 -0.00036 0.00061 0.00030 1.88689 A14 1.93344 0.00022 0.00318 -0.00048 0.00271 1.93616 A15 1.95351 0.00005 -0.00090 0.00021 -0.00073 1.95278 A16 1.82834 0.00002 -0.00278 0.00014 -0.00261 1.82572 A17 1.89379 -0.00004 -0.00105 0.00039 -0.00063 1.89316 A18 1.99278 0.00002 0.00321 -0.00094 0.00226 1.99504 A19 1.88871 0.00000 0.00117 0.00003 0.00116 1.88987 A20 1.90409 -0.00006 0.00019 0.00024 0.00036 1.90445 A21 1.88426 0.00022 0.00139 0.00038 0.00176 1.88602 A22 1.92681 -0.00017 -0.00094 0.00088 -0.00008 1.92673 A23 1.93136 -0.00019 0.00007 -0.00141 -0.00132 1.93005 A24 1.90233 0.00030 0.00263 0.00034 0.00296 1.90529 A25 1.91269 -0.00001 -0.00152 0.00026 -0.00125 1.91144 A26 1.90607 -0.00014 -0.00158 -0.00041 -0.00198 1.90409 A27 1.92338 -0.00042 -0.00076 -0.00034 -0.00114 1.92224 A28 1.91891 0.00057 0.00354 0.00227 0.00584 1.92476 A29 1.89881 -0.00001 -0.00322 0.00091 -0.00230 1.89651 A30 1.87425 0.00002 -0.00159 0.00030 -0.00132 1.87294 A31 1.91922 -0.00003 -0.00022 -0.00134 -0.00152 1.91770 A32 1.92937 -0.00014 0.00229 -0.00182 0.00047 1.92984 A33 1.89448 0.00034 0.00027 0.00108 0.00135 1.89583 A34 1.91723 0.00018 0.00106 -0.00019 0.00083 1.91806 A35 1.92661 -0.00058 -0.00414 -0.00043 -0.00456 1.92205 A36 1.88246 0.00007 0.00269 -0.00046 0.00227 1.88472 A37 1.91729 0.00027 0.00016 0.00046 0.00064 1.91793 A38 1.89870 -0.00030 -0.00249 0.00038 -0.00211 1.89659 A39 1.92104 0.00035 0.00276 0.00024 0.00300 1.92404 A40 1.93350 0.00051 0.00357 -0.00007 0.00350 1.93700 A41 1.91165 0.00042 0.00277 0.00010 0.00287 1.91452 A42 1.90693 -0.00046 0.00073 -0.00041 0.00030 1.90723 A43 1.86975 -0.00061 -0.00779 -0.00014 -0.00793 1.86182 A44 1.95041 0.00016 0.00035 0.00020 0.00052 1.95093 A45 1.89058 -0.00002 0.00032 0.00034 0.00062 1.89120 A46 1.95364 0.00034 -0.00027 0.00240 0.00221 1.95584 A47 1.88373 -0.00040 -0.00090 -0.00150 -0.00238 1.88136 A48 1.89585 0.00007 0.00122 -0.00066 0.00055 1.89639 A49 1.90967 0.00010 0.00040 -0.00077 -0.00051 1.90916 A50 1.90113 -0.00023 -0.00201 0.00085 -0.00115 1.89999 A51 1.91973 0.00012 0.00165 -0.00035 0.00132 1.92105 A52 1.83343 0.00164 0.00518 0.00340 0.00857 1.84200 A53 1.83039 -0.00024 0.00142 -0.00121 0.00021 1.83060 A54 1.83681 0.00036 -0.00419 -0.00124 -0.00543 1.83138 A55 1.91946 -0.00035 -0.00533 0.00039 -0.00515 1.91432 A56 1.89667 0.00015 0.00074 -0.00005 0.00082 1.89749 A57 1.90011 -0.00010 -0.00262 0.00124 -0.00135 1.89876 A58 1.93085 0.00007 0.00277 -0.00131 0.00150 1.93235 A59 1.88484 0.00021 0.00283 -0.00009 0.00276 1.88760 A60 1.93177 0.00001 0.00150 -0.00014 0.00129 1.93306 A61 1.97342 -0.00014 0.00055 -0.00025 0.00023 1.97365 A62 1.93993 -0.00004 -0.00402 0.00047 -0.00375 1.93617 A63 1.86953 -0.00050 0.00141 0.00005 0.00152 1.87105 A64 1.88649 0.00028 0.00182 -0.00015 0.00167 1.88816 A65 1.95669 0.00040 0.00123 0.00014 0.00151 1.95821 A66 1.89020 -0.00013 -0.00042 0.00015 -0.00024 1.88996 A67 1.91996 -0.00002 0.00005 -0.00068 -0.00069 1.91927 A68 1.84231 0.00082 0.00512 -0.00071 0.00441 1.84672 A69 1.92430 0.00010 -0.00124 -0.00068 -0.00200 1.92230 A70 1.90328 -0.00010 -0.00045 -0.00025 -0.00067 1.90261 A71 1.90504 0.00007 0.00065 0.00011 0.00078 1.90582 A72 1.87446 -0.00028 -0.00103 0.00038 -0.00061 1.87385 A73 1.91687 -0.00011 -0.00039 0.00034 -0.00004 1.91683 A74 1.93980 0.00032 0.00240 0.00009 0.00248 1.94228 A75 1.90764 0.00008 -0.00219 -0.00050 -0.00287 1.90478 A76 1.87383 -0.00020 -0.00187 -0.00027 -0.00206 1.87178 A77 1.91115 -0.00004 0.00066 -0.00020 0.00049 1.91164 A78 1.95679 -0.00005 0.00148 0.00028 0.00182 1.95861 A79 1.87600 -0.00005 0.00001 -0.00012 -0.00007 1.87593 A80 1.93826 0.00026 0.00184 0.00078 0.00260 1.94086 A81 1.86619 -0.00110 -0.00558 -0.00031 -0.00589 1.86030 A82 1.88386 0.00025 0.00111 0.00012 0.00123 1.88509 A83 1.86254 0.00008 0.00112 -0.00034 0.00078 1.86332 D1 1.04738 0.00009 -0.00631 0.00288 -0.00344 1.04394 D2 -1.05671 -0.00002 -0.00478 0.00105 -0.00371 -1.06042 D3 -3.13031 -0.00021 -0.00851 0.00217 -0.00633 -3.13664 D4 1.09361 -0.00013 0.01842 -0.00390 0.01454 1.10814 D5 -3.08349 0.00002 0.01665 -0.00268 0.01396 -3.06953 D6 -0.94997 0.00032 0.02016 -0.00245 0.01770 -0.93226 D7 1.03289 0.00011 0.00602 -0.00205 0.00395 1.03684 D8 3.12065 0.00020 0.00456 0.00095 0.00547 3.12613 D9 -1.01217 0.00021 0.00745 -0.00228 0.00515 -1.00702 D10 -1.12549 0.00014 0.00889 -0.00277 0.00612 -1.11937 D11 0.96227 0.00024 0.00743 0.00024 0.00765 0.96993 D12 3.11264 0.00024 0.01032 -0.00300 0.00733 3.11996 D13 3.03052 0.00000 0.00792 -0.00348 0.00444 3.03496 D14 -1.16490 0.00010 0.00646 -0.00048 0.00596 -1.15894 D15 0.98546 0.00010 0.00935 -0.00371 0.00564 0.99110 D16 1.01235 -0.00001 0.00055 0.00037 0.00087 1.01323 D17 -3.10251 0.00006 0.00206 -0.00057 0.00148 -3.10102 D18 -1.07063 -0.00002 0.00035 -0.00005 0.00030 -1.07033 D19 -3.01563 -0.00007 -0.03848 -0.00703 -0.04551 -3.06114 D20 1.18972 -0.00047 -0.04194 -0.00818 -0.05013 1.13959 D21 -0.92252 -0.00006 -0.03941 -0.00732 -0.04672 -0.96924 D22 -0.98555 0.00027 -0.00282 0.00159 -0.00123 -0.98678 D23 -3.04819 0.00015 -0.00254 0.00005 -0.00250 -3.05069 D24 1.11985 -0.00003 -0.00553 0.00030 -0.00523 1.11462 D25 3.12200 0.00033 0.00088 0.00144 0.00230 3.12430 D26 1.05935 0.00021 0.00117 -0.00011 0.00103 1.06039 D27 -1.05579 0.00003 -0.00183 0.00015 -0.00171 -1.05749 D28 1.04665 0.00006 -0.00368 0.00027 -0.00341 1.04325 D29 -1.01599 -0.00006 -0.00339 -0.00127 -0.00468 -1.02067 D30 -3.13113 -0.00024 -0.00639 -0.00101 -0.00742 -3.13854 D31 1.28839 -0.00027 0.02703 -0.01375 0.01328 1.30168 D32 -2.86961 -0.00012 0.02318 -0.01159 0.01162 -2.85799 D33 -0.82534 -0.00002 0.02560 -0.00959 0.01597 -0.80938 D34 -0.90085 -0.00002 0.00065 -0.00063 0.00005 -0.90079 D35 1.21603 0.00007 -0.00112 -0.00045 -0.00156 1.21447 D36 -2.96778 0.00020 0.00150 -0.00070 0.00080 -2.96697 D37 -2.97424 -0.00009 0.00268 -0.00030 0.00240 -2.97183 D38 -0.85736 -0.00000 0.00091 -0.00013 0.00079 -0.85657 D39 1.24202 0.00013 0.00353 -0.00038 0.00315 1.24517 D40 1.18512 -0.00003 -0.00040 -0.00000 -0.00042 1.18470 D41 -2.98119 0.00005 -0.00218 0.00017 -0.00203 -2.98322 D42 -0.88181 0.00019 0.00045 -0.00008 0.00033 -0.88148 D43 1.01794 0.00010 -0.01839 -0.00407 -0.02242 0.99553 D44 3.07673 -0.00007 -0.02407 -0.00422 -0.02828 3.04845 D45 -1.13814 -0.00013 -0.02168 -0.00399 -0.02564 -1.16378 D46 -3.12215 0.00018 -0.01952 -0.00428 -0.02381 3.13722 D47 -1.06337 0.00001 -0.02520 -0.00443 -0.02967 -1.09304 D48 1.00495 -0.00004 -0.02281 -0.00420 -0.02704 0.97791 D49 -1.00682 0.00016 -0.01583 -0.00470 -0.02052 -1.02733 D50 1.05197 -0.00002 -0.02152 -0.00485 -0.02638 1.02559 D51 3.12029 -0.00007 -0.01912 -0.00463 -0.02374 3.09654 D52 -2.97343 -0.00001 0.00870 -0.00357 0.00510 -2.96833 D53 1.20729 -0.00008 0.00903 -0.00310 0.00595 1.21324 D54 -0.87359 -0.00003 0.00690 -0.00145 0.00542 -0.86817 D55 -0.88010 0.00009 0.00985 -0.00210 0.00774 -0.87235 D56 -2.98256 0.00002 0.01018 -0.00162 0.00859 -2.97396 D57 1.21975 0.00007 0.00805 0.00002 0.00806 1.22781 D58 1.20492 0.00010 0.00862 -0.00224 0.00637 1.21129 D59 -0.89754 0.00003 0.00894 -0.00176 0.00722 -0.89033 D60 -2.97843 0.00008 0.00681 -0.00012 0.00669 -2.97174 D61 0.91003 -0.00022 0.00114 -0.00084 0.00027 0.91030 D62 -1.21242 0.00020 0.00549 -0.00048 0.00499 -1.20743 D63 2.96691 -0.00021 0.00355 -0.00129 0.00224 2.96914 D64 2.99994 0.00024 0.00403 0.00188 0.00588 3.00583 D65 0.87748 0.00067 0.00837 0.00224 0.01061 0.88809 D66 -1.22637 0.00025 0.00644 0.00144 0.00786 -1.21851 D67 -1.18307 0.00007 0.00571 -0.00091 0.00479 -1.17828 D68 2.97766 0.00050 0.01005 -0.00055 0.00951 2.98717 D69 0.87380 0.00009 0.00812 -0.00135 0.00676 0.88056 D70 -0.72781 -0.00039 -0.03100 0.00521 -0.02582 -0.75363 D71 -2.82057 -0.00022 -0.03116 0.00415 -0.02699 -2.84755 D72 1.36890 -0.00013 -0.03125 0.00664 -0.02460 1.34429 D73 -2.83927 -0.00007 -0.00805 -0.00516 -0.01319 -2.85246 D74 -0.72243 -0.00004 -0.00930 -0.00537 -0.01469 -0.73712 D75 1.36786 -0.00002 -0.01055 -0.00447 -0.01502 1.35284 D76 -1.02318 0.00046 0.15099 0.00188 0.15287 -0.87031 D77 -3.10733 0.00003 0.15037 0.00188 0.15226 -2.95507 D78 1.10768 0.00034 0.15468 0.00145 0.15612 1.26380 D79 -3.05792 0.00016 -0.00575 0.00221 -0.00354 -3.06145 D80 1.10932 0.00019 -0.00633 0.00361 -0.00272 1.10659 D81 -0.99604 0.00015 -0.00702 0.00307 -0.00397 -1.00001 D82 -0.97063 -0.00006 -0.00682 0.00134 -0.00545 -0.97608 D83 -3.08658 -0.00003 -0.00740 0.00274 -0.00464 -3.09122 D84 1.09126 -0.00007 -0.00809 0.00220 -0.00589 1.08537 D85 1.12851 0.00000 -0.00580 0.00096 -0.00485 1.12366 D86 -0.98745 0.00003 -0.00638 0.00236 -0.00404 -0.99148 D87 -3.09280 -0.00001 -0.00706 0.00182 -0.00528 -3.09808 D88 -3.06839 0.00027 -0.00188 0.00226 0.00034 -3.06805 D89 1.08499 0.00004 -0.00123 0.00073 -0.00058 1.08442 D90 -1.00273 0.00018 -0.00002 0.00038 0.00034 -1.00239 D91 0.92151 -0.00001 0.01417 -0.00110 0.01298 0.93448 D92 3.06441 0.00014 0.01422 -0.00060 0.01354 3.07795 D93 -1.15056 0.00000 0.01591 -0.00146 0.01443 -1.13612 D94 3.01685 0.00000 0.01344 -0.00174 0.01163 3.02848 D95 -1.12342 0.00015 0.01349 -0.00125 0.01219 -1.11123 D96 0.94479 0.00001 0.01518 -0.00211 0.01308 0.95787 D97 -1.14978 0.00019 0.01869 -0.00277 0.01590 -1.13388 D98 0.99312 0.00034 0.01874 -0.00228 0.01647 1.00959 D99 3.06134 0.00020 0.02043 -0.00313 0.01736 3.07870 D100 2.99264 -0.00032 -0.02585 -0.00582 -0.03175 2.96090 D101 0.88369 -0.00003 -0.02147 -0.00545 -0.02684 0.85685 D102 -1.20485 -0.00034 -0.02770 -0.00440 -0.03212 -1.23697 D103 -1.10130 -0.00009 0.00297 -0.00268 0.00032 -1.10098 D104 3.12789 0.00026 0.00521 -0.00259 0.00263 3.13052 D105 1.00572 -0.00012 0.00213 -0.00261 -0.00048 1.00524 D106 -0.92184 -0.00027 -0.01510 -0.00016 -0.01522 -0.93707 D107 -3.04823 -0.00013 -0.01448 -0.00004 -0.01450 -3.06273 D108 1.12894 -0.00030 -0.01598 -0.00071 -0.01669 1.11225 D109 -3.01368 0.00012 -0.01497 -0.00064 -0.01560 -3.02928 D110 1.14312 0.00026 -0.01436 -0.00052 -0.01488 1.12825 D111 -0.96289 0.00008 -0.01586 -0.00119 -0.01706 -0.97996 D112 1.14799 -0.00003 -0.01557 0.00003 -0.01553 1.13246 D113 -0.97839 0.00011 -0.01495 0.00015 -0.01481 -0.99320 D114 -3.08441 -0.00006 -0.01645 -0.00052 -0.01700 -3.10141 D115 3.12483 0.00044 0.04897 0.00478 0.05383 -3.10453 D116 -1.02589 0.00030 0.04570 0.00548 0.05112 -0.97477 D117 1.07846 0.00039 0.04607 0.00529 0.05135 1.12981 D118 0.98942 0.00023 0.00569 0.00185 0.00749 0.99692 D119 3.06500 0.00000 0.00285 0.00136 0.00418 3.06917 D120 -1.08336 0.00026 0.00610 0.00244 0.00853 -1.07483 D121 3.06112 -0.00000 0.00384 0.00139 0.00521 3.06633 D122 -1.14649 -0.00023 0.00101 0.00090 0.00189 -1.14459 D123 0.98834 0.00003 0.00425 0.00198 0.00624 0.99459 D124 -1.11050 0.00015 0.00590 0.00193 0.00782 -1.10268 D125 0.96508 -0.00007 0.00306 0.00144 0.00450 0.96958 D126 3.09991 0.00018 0.00631 0.00251 0.00885 3.10876 D127 -1.09933 -0.00009 0.00032 0.00151 0.00180 -1.09753 D128 3.09866 0.00001 0.00264 0.00225 0.00491 3.10357 D129 1.00160 0.00013 0.00235 0.00154 0.00389 1.00549 D130 3.13257 0.00000 0.00618 -0.00193 0.00419 3.13675 D131 1.03718 0.00006 0.00922 -0.00130 0.00798 1.04516 D132 -1.06182 -0.00002 0.00690 -0.00189 0.00501 -1.05682 Item Value Threshold Converged? Maximum Force 0.001638 0.002500 YES RMS Force 0.000296 0.001667 YES Maximum Displacement 0.147072 0.010000 NO RMS Displacement 0.034406 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416806 0.000000 3 O 1.399112 2.352608 0.000000 4 C 1.536368 2.398831 2.383057 0.000000 5 C 2.408444 1.447214 2.879333 2.874058 0.000000 6 C 2.374617 2.892619 1.426453 3.702738 3.520207 7 C 2.509755 2.863692 2.901187 1.527968 2.509456 8 O 2.490461 3.689703 2.845194 1.425370 4.193674 9 C 2.920241 2.467880 3.482199 2.510601 1.531052 10 C 3.674520 2.353313 4.226259 4.237450 1.526302 11 C 3.672367 4.221686 2.382456 4.750367 4.497823 12 O 3.769334 4.134997 4.226512 2.424514 3.736093 13 O 3.591988 2.979791 4.522409 2.991123 2.419627 14 O 4.045866 2.730260 4.424699 5.015063 2.427718 15 C 4.899216 5.309142 3.755813 6.132280 5.688652 16 O 4.093784 4.348037 2.853935 5.000215 4.149085 17 C 6.159868 6.593824 4.885362 7.243247 6.759049 18 O 5.137900 5.737353 4.144310 6.381973 6.412584 19 C 5.420240 5.738772 4.112533 6.178509 5.417696 20 C 6.382657 6.638417 5.094561 7.349941 6.472832 21 O 7.267988 7.611133 6.082567 8.462355 7.855121 22 O 6.090926 6.194897 4.911809 6.706060 5.552147 23 O 7.676674 7.992966 6.343648 8.536058 7.752855 24 H 1.101366 1.999751 2.062930 2.192854 3.306264 25 H 2.131472 2.591535 3.306331 1.097835 3.182521 26 H 2.670729 2.075368 2.563650 3.296298 1.098087 27 H 2.698603 3.363789 2.081731 4.057055 4.302939 28 H 2.627880 2.561505 2.082744 4.063581 3.089361 29 H 2.761172 3.277147 2.583028 2.148196 2.810857 30 H 2.781108 4.015706 3.302736 1.963190 4.776316 31 H 3.860465 3.390511 4.146745 3.454205 2.146018 32 H 4.526042 3.317180 4.897944 4.936194 2.157036 33 H 3.980145 2.639331 4.822020 4.350390 2.154613 34 H 3.896518 4.742710 2.537901 4.721511 5.054099 35 H 3.897328 4.549789 4.303074 2.425892 4.396689 36 H 4.040915 3.714704 4.938131 3.077550 3.220607 37 H 3.480638 2.221972 3.958336 4.616476 2.469271 38 H 5.061025 5.180476 4.091858 6.417519 5.520746 39 H 6.339150 6.981107 5.004271 7.272241 7.185484 40 H 6.079535 6.608969 5.100873 7.348431 7.265074 41 H 5.568141 6.126493 4.197123 6.147830 5.880087 42 H 6.524818 6.549677 5.359797 7.597882 6.321837 43 H 8.051030 8.408223 6.808293 9.175004 8.551825 44 H 5.784155 5.910541 4.676258 6.200935 5.141973 45 H 7.988480 8.207352 6.685794 8.771583 7.796773 6 7 8 9 10 6 C 0.000000 7 C 4.240582 0.000000 8 O 4.168600 2.366171 0.000000 9 C 4.531734 1.534363 3.732499 0.000000 10 C 4.537610 3.893976 5.621719 2.568573 0.000000 11 C 1.516558 5.000315 4.972675 5.392438 5.518770 12 O 5.611965 1.425906 2.784666 2.385274 4.934359 13 O 5.554846 2.418907 4.239941 1.419476 2.879757 14 O 4.277634 4.930231 6.336674 3.807788 1.418901 15 C 2.532488 6.485598 6.353036 6.761237 6.472980 16 O 2.382371 4.814082 5.399389 4.986813 5.073614 17 C 3.865168 7.397813 7.345267 7.721686 7.551708 18 O 2.941946 7.026021 6.429918 7.453434 7.248311 19 C 3.683084 5.849830 6.400632 6.103300 6.304932 20 C 4.279405 7.191103 7.581023 7.364105 7.182789 21 O 4.902650 8.700364 8.598726 8.938277 8.490903 22 O 4.668148 6.074376 7.059354 6.121052 6.277866 23 O 5.622252 8.289577 8.646312 8.532434 8.477371 24 H 2.607033 3.477784 2.838784 3.895129 4.347703 25 H 4.491126 2.140751 2.086887 2.719985 4.283611 26 H 3.036784 2.790103 4.408176 2.145848 2.152479 27 H 1.098522 4.906783 4.360092 5.294791 5.250713 28 H 1.096798 4.464583 4.827301 4.374981 3.796865 29 H 3.879718 1.098245 2.601000 2.169385 4.270758 30 H 4.463396 3.205325 0.969470 4.440365 6.119015 31 H 5.127939 2.157762 4.514832 1.103541 2.890142 32 H 5.226987 4.277055 6.275961 2.839651 1.094302 33 H 5.246339 4.137587 5.775215 2.784040 1.098202 34 H 2.140735 5.014983 4.623910 5.699543 6.251026 35 H 5.728062 1.929577 2.267873 3.200959 5.691163 36 H 6.114612 2.400066 4.095099 1.916875 3.832167 37 H 3.725681 4.824323 5.891022 3.918143 1.915257 38 H 2.745803 6.733510 6.855922 6.763883 6.058682 39 H 4.181181 7.457810 7.160541 7.988105 8.143222 40 H 3.854920 7.978257 7.394892 8.359467 8.008561 41 H 3.977125 5.851577 6.124686 6.366561 6.948910 42 H 4.434266 7.407436 8.016920 7.355186 6.807781 43 H 5.711717 9.315703 9.261834 9.574955 9.197527 44 H 4.719493 5.410889 6.545071 5.498388 5.962221 45 H 6.075153 8.359348 8.949306 8.511327 8.455277 11 12 13 14 15 11 C 0.000000 12 O 6.304085 0.000000 13 O 6.602051 2.702480 0.000000 14 O 5.233719 6.124297 4.208371 0.000000 15 C 1.537037 7.815767 7.918089 5.882094 0.000000 16 O 1.431423 6.087431 6.316454 4.891262 2.423244 17 C 2.504887 8.653245 8.985791 7.005705 1.526816 18 O 2.403513 8.316227 8.493245 6.639987 1.419259 19 C 2.378984 6.991246 7.487947 6.132320 2.877508 20 C 2.893220 8.404115 8.702426 6.729123 2.511952 21 O 3.734165 9.993181 10.154828 7.756895 2.374799 22 O 3.589443 7.113286 7.517421 6.211163 4.134828 23 O 4.167187 9.408243 9.908100 8.068524 3.732844 24 H 4.025411 4.597726 4.325948 4.506192 5.028118 25 H 5.686803 2.646598 2.637015 5.133765 6.994221 26 H 3.711883 4.101463 3.346067 2.672312 4.915837 27 H 2.144887 6.217155 6.160121 4.890015 2.688784 28 H 2.148102 5.886271 5.334460 3.308240 2.848650 29 H 4.330669 2.083237 3.359782 5.157103 5.856572 30 H 5.379114 3.562383 4.759273 6.739037 6.637309 31 H 5.751026 2.703472 2.077627 4.157740 7.119704 32 H 5.993386 5.187001 3.225077 2.025296 6.953523 33 H 6.376169 4.983684 2.520248 2.091816 7.345026 34 H 1.101754 6.186369 6.916850 6.133903 2.161305 35 H 6.388742 0.972992 3.497139 6.794142 7.897518 36 H 7.100972 2.140144 0.974182 5.167626 8.491485 37 H 4.862404 6.077627 4.289327 0.971801 5.470865 38 H 2.160727 8.122503 7.860961 5.270887 1.102204 39 H 2.760510 8.619771 9.269554 7.735488 2.144239 40 H 3.227087 9.276350 9.402417 7.291260 1.926446 41 H 2.617055 6.873815 7.758148 6.912811 3.255605 42 H 3.282856 8.678195 8.644797 6.206609 2.780725 43 H 4.428109 10.566550 10.840426 8.501590 3.214811 44 H 3.815689 6.344767 6.903331 6.114484 4.663689 45 H 4.676873 9.427125 9.900969 8.110980 4.434516 16 17 18 19 20 16 O 0.000000 17 C 2.845632 0.000000 18 O 3.653045 2.424558 0.000000 19 C 1.420108 2.485986 4.146605 0.000000 20 C 2.418324 1.522400 3.762236 1.528627 0.000000 21 O 4.124765 1.422568 2.830037 3.762869 2.444951 22 O 2.292582 3.692979 5.474194 1.395674 2.357541 23 O 3.679494 2.371052 4.788497 2.449749 1.421610 24 H 4.740252 6.405378 4.976047 6.069659 6.858510 25 H 5.957452 8.190269 7.171721 7.190995 8.323889 26 H 3.145743 5.848297 5.805259 4.361398 5.443238 27 H 3.328760 4.137387 2.533176 4.504532 4.880393 28 H 2.556896 4.192588 3.453654 3.929833 4.419883 29 H 4.022993 6.607247 6.499088 4.916774 6.321422 30 H 6.001665 7.715063 6.513839 7.042151 8.113920 31 H 5.081541 7.911410 7.968901 6.024473 7.346220 32 H 5.299337 7.870511 7.878644 6.375466 7.294168 33 H 6.057423 8.505104 7.995303 7.326773 8.219502 34 H 2.084500 2.766473 2.622140 2.630818 3.278003 35 H 6.338858 8.725207 8.265971 7.202131 8.599810 36 H 6.831668 9.510761 9.028932 7.932619 9.228084 37 H 4.789585 6.732669 6.055398 6.121880 6.667257 38 H 2.683464 2.143491 2.082762 3.279351 2.772456 39 H 3.251053 1.102654 2.624989 2.740923 2.141726 40 H 4.329918 2.472246 0.972165 4.624913 3.925012 41 H 2.066842 2.751997 4.280085 1.105701 2.169287 42 H 2.657225 2.155923 4.110463 2.134869 1.100213 43 H 4.638202 1.937933 3.711199 3.988711 2.560401 44 H 2.486730 4.403625 5.943937 1.930834 3.209996 45 H 3.908479 3.212100 5.603592 2.596873 1.939103 21 22 23 24 25 21 O 0.000000 22 O 4.793064 0.000000 23 O 2.864143 2.867215 0.000000 24 H 7.388430 6.887333 8.172360 0.000000 25 H 9.354706 7.680452 9.550544 2.463080 0.000000 26 H 6.980498 4.456893 6.693621 3.635854 3.889272 27 H 4.989459 5.615401 6.182086 2.462415 4.725836 28 H 5.087921 4.707442 5.830393 2.907165 4.707069 29 H 7.960180 5.132619 7.340085 3.790381 3.045347 30 H 8.891341 7.809542 9.204035 2.745219 2.262855 31 H 9.151239 5.796957 8.415641 4.893910 3.757309 32 H 8.823889 6.106313 8.499687 5.310868 5.049110 33 H 9.433787 7.338975 9.531208 4.514447 4.114559 34 H 4.068242 3.909366 4.311745 4.221332 5.728345 35 H 10.073736 7.459195 9.567783 4.590757 2.692786 36 H 10.738153 7.954321 10.377582 4.762403 2.670140 37 H 7.460532 6.415116 8.057740 3.755889 4.710832 38 H 2.583998 4.304668 4.070019 5.185248 7.188587 39 H 2.076243 4.020025 2.574981 6.569499 8.267429 40 H 2.357432 5.919724 4.781916 5.885170 8.123882 41 H 4.100284 2.071433 2.687931 6.196834 7.216175 42 H 2.679885 2.555592 2.088734 7.003305 8.499672 43 H 0.971137 4.875182 2.458387 8.233468 10.107741 44 H 5.610745 0.970805 3.730126 6.676633 7.172269 45 H 3.736669 2.502184 0.971063 8.586086 9.781866 26 27 28 29 30 26 H 0.000000 27 H 4.000311 0.000000 28 H 2.628796 1.788313 0.000000 29 H 2.644817 4.664186 4.220877 0.000000 30 H 5.079251 4.418639 5.146811 3.537553 0.000000 31 H 2.389270 6.013224 4.931511 2.428289 5.319035 32 H 2.472426 6.055907 4.488464 4.540365 6.877633 33 H 3.058689 5.825953 4.561091 4.752377 6.174296 34 H 4.316626 2.531599 3.046739 4.260608 5.015397 35 H 4.710513 6.215841 6.161644 2.407945 2.986759 36 H 4.036047 6.697370 6.033072 3.396278 4.627862 37 H 2.791842 4.175120 2.777506 5.089688 6.181792 38 H 4.776976 2.957814 2.619703 6.196898 7.144734 39 H 6.291687 4.375473 4.745620 6.610410 7.510535 40 H 6.630382 3.441100 4.240570 7.432785 7.458273 41 H 4.878062 4.699404 4.481756 4.842796 6.760948 42 H 5.306389 5.072890 4.299854 6.623266 8.551967 43 H 7.620687 5.866467 5.916967 8.506405 9.599215 44 H 4.079626 5.729282 4.806817 4.442588 7.361918 45 H 6.708582 6.755545 6.195634 7.390777 9.582398 31 32 33 34 35 31 H 0.000000 32 H 2.729806 0.000000 33 H 3.252086 1.777787 0.000000 34 H 6.065392 6.728113 7.051726 0.000000 35 H 3.615453 6.037117 5.737483 6.118882 0.000000 36 H 2.396982 4.093455 3.481395 7.283168 2.913344 37 H 4.486675 2.801519 2.378217 5.738518 6.638603 38 H 7.107043 6.520431 6.944747 3.066619 8.314392 39 H 8.191362 8.484206 9.065439 2.563866 8.580949 40 H 8.845060 8.611093 8.774109 3.457105 9.232594 41 H 6.314495 7.063854 7.915846 2.382081 6.952523 42 H 7.310477 6.866311 7.864729 3.946379 8.976479 43 H 9.705401 9.450704 10.176357 4.655654 10.644738 44 H 5.087474 5.738862 6.983320 4.025158 6.713019 45 H 8.270934 8.352586 9.532616 4.871786 9.655187 36 37 38 39 40 36 H 0.000000 37 H 5.225462 0.000000 38 H 8.534329 4.898199 0.000000 39 H 9.699325 7.423575 3.047541 0.000000 40 H 9.964070 6.725340 2.368528 2.728762 0.000000 41 H 8.086530 6.835503 3.938084 2.544152 4.793134 42 H 9.259768 6.221859 2.586570 3.056350 4.215767 43 H 11.397513 8.271419 3.462531 2.329806 3.227310 44 H 7.263606 6.358001 4.892110 4.611739 6.501286 45 H 10.361540 8.214478 4.661476 3.464047 5.657062 41 42 43 44 45 41 H 0.000000 42 H 3.058851 0.000000 43 H 4.245668 2.877996 0.000000 44 H 2.300628 3.459402 5.740660 0.000000 45 H 2.930882 2.320992 3.329014 3.361033 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952043 -1.121457 -0.857785 2 8 0 2.317133 0.131368 -1.409582 3 8 0 0.707739 -1.103754 -0.218326 4 6 0 3.019642 -1.534667 0.166869 5 6 0 2.410985 1.206634 -0.445517 6 6 0 -0.393282 -0.824132 -1.081072 7 6 0 3.119190 -0.482254 1.270139 8 8 0 2.762964 -2.777077 0.816647 9 6 0 3.420851 0.893726 0.661903 10 6 0 2.752389 2.440269 -1.276892 11 6 0 -1.644596 -0.726281 -0.229845 12 8 0 4.189096 -0.797234 2.158562 13 8 0 4.740370 0.911787 0.138972 14 8 0 1.776369 2.661057 -2.282833 15 6 0 -2.921077 -0.670055 -1.084196 16 8 0 -1.546437 0.465596 0.556771 17 6 0 -4.134608 -0.457890 -0.182257 18 8 0 -3.039233 -1.885706 -1.807057 19 6 0 -2.622413 0.619692 1.470683 20 6 0 -3.941860 0.759335 0.711563 21 8 0 -5.270542 -0.328568 -1.028797 22 8 0 -2.434928 1.794955 2.199732 23 8 0 -5.061103 0.821674 1.585853 24 1 0 1.935424 -1.806973 -1.719643 25 1 0 3.978840 -1.561763 -0.366467 26 1 0 1.424877 1.346277 0.016962 27 1 0 -0.518861 -1.631455 -1.815381 28 1 0 -0.236343 0.122655 -1.612045 29 1 0 2.164483 -0.449787 1.812009 30 1 0 2.946993 -3.496335 0.193211 31 1 0 3.311616 1.659455 1.449005 32 1 0 2.750437 3.328148 -0.637232 33 1 0 3.757693 2.323317 -1.703195 34 1 0 -1.694114 -1.609599 0.426782 35 1 0 4.124179 -1.755302 2.315420 36 1 0 5.280633 0.452643 0.807054 37 1 0 1.674875 1.802181 -2.726035 38 1 0 -2.850328 0.188178 -1.772154 39 1 0 -4.244172 -1.346183 0.461776 40 1 0 -3.929989 -1.876836 -2.196388 41 1 0 -2.663872 -0.262788 2.135578 42 1 0 -3.871456 1.664505 0.090130 43 1 0 -6.030911 -0.160141 -0.448644 44 1 0 -1.616142 1.702334 2.713028 45 1 0 -4.928883 1.597161 2.155152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4160274 0.1251147 0.1226437 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2272.9348870876 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88450408 A.U. after 11 cycles Convg = 0.9298D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001008269 RMS 0.000185515 Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 3.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00251 0.00276 0.00346 0.00446 0.00538 Eigenvalues --- 0.00556 0.00603 0.00661 0.00792 0.00877 Eigenvalues --- 0.01083 0.01224 0.01310 0.01339 0.01347 Eigenvalues --- 0.01368 0.01380 0.02156 0.02831 0.02917 Eigenvalues --- 0.03250 0.03318 0.04271 0.04450 0.04649 Eigenvalues --- 0.04748 0.04783 0.04859 0.04884 0.04975 Eigenvalues --- 0.05201 0.05218 0.05325 0.05469 0.05602 Eigenvalues --- 0.05659 0.05824 0.05890 0.05925 0.06156 Eigenvalues --- 0.06361 0.06499 0.06681 0.06744 0.06956 Eigenvalues --- 0.07009 0.07363 0.07748 0.07888 0.08490 Eigenvalues --- 0.09025 0.09431 0.10159 0.11050 0.11286 Eigenvalues --- 0.11656 0.11776 0.12482 0.13627 0.14040 Eigenvalues --- 0.14242 0.14601 0.15810 0.15919 0.15996 Eigenvalues --- 0.16041 0.16147 0.16342 0.16427 0.16831 Eigenvalues --- 0.16992 0.17298 0.17783 0.18329 0.18980 Eigenvalues --- 0.19128 0.19539 0.19986 0.20442 0.21165 Eigenvalues --- 0.22154 0.24959 0.25805 0.26665 0.26709 Eigenvalues --- 0.26905 0.27131 0.27226 0.27794 0.28082 Eigenvalues --- 0.28981 0.29920 0.31470 0.33988 0.34186 Eigenvalues --- 0.34214 0.34241 0.34287 0.34327 0.34353 Eigenvalues --- 0.34376 0.34388 0.34393 0.34431 0.34607 Eigenvalues --- 0.34758 0.35669 0.37632 0.37726 0.37978 Eigenvalues --- 0.39396 0.39912 0.40293 0.41204 0.41301 Eigenvalues --- 0.41486 0.41532 0.41913 0.42507 0.43478 Eigenvalues --- 0.48802 0.50948 0.51239 0.51308 0.51375 Eigenvalues --- 0.51402 0.51496 0.51668 0.815191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.54130 0.52000 -0.03026 -0.13205 0.10457 DIIS coeff's: -0.00369 -0.00192 0.03919 0.05094 -0.14058 DIIS coeff's: 0.12571 -0.11511 0.08153 -0.01198 -0.02764 Cosine: 0.767 > 0.500 Length: 0.700 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00767212 RMS(Int)= 0.00007133 Iteration 2 RMS(Cart)= 0.00007089 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67738 0.00018 0.00053 -0.00041 0.00012 2.67750 R2 2.64394 0.00009 0.00020 -0.00025 -0.00005 2.64388 R3 2.90332 0.00023 0.00068 -0.00054 0.00015 2.90347 R4 2.08128 0.00013 0.00006 -0.00002 0.00005 2.08133 R5 2.73484 -0.00016 -0.00004 -0.00059 -0.00064 2.73420 R6 2.69560 -0.00008 -0.00000 -0.00010 -0.00011 2.69550 R7 2.88744 -0.00058 -0.00131 0.00060 -0.00070 2.88674 R8 2.69356 -0.00019 0.00011 -0.00032 -0.00021 2.69335 R9 2.07461 -0.00003 -0.00035 0.00044 0.00008 2.07469 R10 2.89327 -0.00014 0.00039 -0.00000 0.00038 2.89365 R11 2.88429 -0.00016 -0.00016 0.00033 0.00017 2.88446 R12 2.07508 -0.00007 0.00026 -0.00027 -0.00001 2.07508 R13 2.86588 -0.00003 -0.00016 0.00003 -0.00013 2.86575 R14 2.07591 0.00004 0.00022 -0.00006 0.00016 2.07607 R15 2.07265 0.00002 -0.00013 0.00015 0.00002 2.07267 R16 2.89953 0.00003 -0.00050 0.00017 -0.00033 2.89920 R17 2.69457 -0.00015 -0.00068 0.00091 0.00022 2.69480 R18 2.07538 0.00000 -0.00003 -0.00001 -0.00004 2.07535 R19 1.83203 -0.00017 -0.00012 0.00021 0.00009 1.83212 R20 2.68242 -0.00000 -0.00005 0.00014 0.00009 2.68251 R21 2.08539 -0.00004 -0.00009 0.00002 -0.00008 2.08531 R22 2.68133 0.00085 0.00072 0.00061 0.00134 2.68267 R23 2.06793 0.00050 0.00038 0.00006 0.00044 2.06838 R24 2.07530 -0.00018 -0.00036 -0.00014 -0.00049 2.07481 R25 2.90458 -0.00001 -0.00052 -0.00031 -0.00085 2.90373 R26 2.70500 -0.00003 0.00013 0.00026 0.00040 2.70540 R27 2.08201 -0.00003 0.00003 -0.00016 -0.00013 2.08189 R28 1.83869 -0.00024 0.00018 -0.00023 -0.00005 1.83864 R29 1.84094 -0.00014 0.00014 -0.00010 0.00004 1.84098 R30 1.83644 -0.00016 -0.00053 -0.00010 -0.00063 1.83580 R31 2.88526 0.00003 0.00019 0.00009 0.00027 2.88553 R32 2.68201 0.00012 0.00053 0.00022 0.00074 2.68275 R33 2.08286 0.00003 -0.00001 -0.00026 -0.00027 2.08259 R34 2.68361 -0.00009 -0.00020 0.00045 0.00026 2.68388 R35 2.87692 0.00012 0.00037 0.00004 0.00040 2.87732 R36 2.68826 -0.00014 -0.00012 0.00052 0.00040 2.68866 R37 2.08371 0.00012 0.00001 -0.00040 -0.00039 2.08332 R38 1.83713 0.00008 -0.00018 0.00015 -0.00003 1.83710 R39 2.88869 -0.00012 0.00016 0.00006 0.00024 2.88892 R40 2.63744 -0.00013 -0.00002 0.00010 0.00008 2.63752 R41 2.08947 0.00006 -0.00012 0.00005 -0.00007 2.08940 R42 2.68645 0.00002 -0.00017 0.00024 0.00007 2.68652 R43 2.07910 -0.00003 0.00008 -0.00009 -0.00001 2.07909 R44 1.83518 0.00017 -0.00017 -0.00014 -0.00031 1.83487 R45 1.83455 -0.00006 0.00002 0.00000 0.00003 1.83458 R46 1.83504 -0.00006 0.00005 -0.00000 0.00005 1.83509 A1 1.97794 0.00022 0.00067 -0.00085 -0.00019 1.97776 A2 1.89495 -0.00003 -0.00002 0.00113 0.00113 1.89608 A3 1.82296 -0.00003 0.00051 -0.00035 0.00015 1.82311 A4 1.89292 -0.00028 -0.00069 -0.00021 -0.00090 1.89202 A5 1.93062 0.00003 -0.00039 0.00049 0.00011 1.93073 A6 1.94441 0.00010 -0.00003 -0.00022 -0.00025 1.94416 A7 1.99793 -0.00007 -0.00009 0.00020 0.00011 1.99804 A8 1.99600 0.00060 -0.00009 -0.00001 -0.00010 1.99590 A9 1.91940 0.00001 -0.00060 0.00035 -0.00025 1.91915 A10 1.99690 0.00010 0.00096 -0.00102 -0.00009 1.99681 A11 1.86478 -0.00001 0.00108 -0.00079 0.00029 1.86507 A12 1.85764 -0.00018 -0.00101 0.00109 0.00008 1.85772 A13 1.88689 0.00000 -0.00036 0.00068 0.00034 1.88723 A14 1.93616 0.00008 -0.00017 -0.00021 -0.00035 1.93581 A15 1.95278 0.00002 0.00014 -0.00005 0.00010 1.95287 A16 1.82572 0.00036 0.00060 0.00151 0.00211 1.82784 A17 1.89316 -0.00018 0.00028 -0.00066 -0.00039 1.89277 A18 1.99504 -0.00026 0.00016 -0.00119 -0.00103 1.99401 A19 1.88987 0.00000 -0.00068 0.00028 -0.00041 1.88945 A20 1.90445 0.00006 -0.00044 0.00013 -0.00032 1.90413 A21 1.88602 -0.00046 -0.00089 -0.00035 -0.00124 1.88478 A22 1.92673 0.00010 -0.00042 0.00066 0.00024 1.92697 A23 1.93005 0.00025 0.00088 -0.00075 0.00012 1.93016 A24 1.90529 0.00028 0.00006 0.00076 0.00082 1.90611 A25 1.91144 -0.00004 0.00062 -0.00060 0.00002 1.91146 A26 1.90409 -0.00013 -0.00025 0.00029 0.00005 1.90413 A27 1.92224 -0.00002 -0.00035 -0.00012 -0.00045 1.92178 A28 1.92476 0.00012 -0.00131 0.00122 -0.00009 1.92467 A29 1.89651 -0.00003 0.00002 0.00077 0.00078 1.89729 A30 1.87294 -0.00015 0.00037 -0.00014 0.00023 1.87316 A31 1.91770 0.00004 0.00060 -0.00062 -0.00002 1.91768 A32 1.92984 0.00005 0.00066 -0.00114 -0.00047 1.92938 A33 1.89583 -0.00007 -0.00041 -0.00010 -0.00051 1.89532 A34 1.91806 0.00013 -0.00007 0.00024 0.00017 1.91823 A35 1.92205 -0.00014 0.00068 -0.00066 0.00002 1.92207 A36 1.88472 -0.00001 -0.00032 0.00013 -0.00019 1.88454 A37 1.91793 0.00003 -0.00029 0.00058 0.00029 1.91822 A38 1.89659 -0.00014 0.00046 -0.00034 0.00011 1.89670 A39 1.92404 0.00013 -0.00046 0.00005 -0.00041 1.92364 A40 1.93700 -0.00071 -0.00105 0.00179 0.00074 1.93774 A41 1.91452 -0.00050 -0.00060 -0.00078 -0.00137 1.91314 A42 1.90723 0.00027 -0.00026 0.00022 -0.00005 1.90719 A43 1.86182 0.00094 0.00237 -0.00043 0.00194 1.86377 A44 1.95093 0.00008 0.00012 -0.00037 -0.00026 1.95067 A45 1.89120 -0.00007 -0.00051 -0.00052 -0.00105 1.89015 A46 1.95584 0.00015 -0.00017 0.00116 0.00101 1.95686 A47 1.88136 -0.00023 0.00039 -0.00072 -0.00032 1.88103 A48 1.89639 0.00001 -0.00016 -0.00033 -0.00050 1.89590 A49 1.90916 0.00010 0.00008 -0.00016 -0.00012 1.90904 A50 1.89999 -0.00008 -0.00012 0.00011 -0.00000 1.89998 A51 1.92105 0.00004 -0.00001 -0.00008 -0.00008 1.92097 A52 1.84200 0.00009 -0.00233 0.00188 -0.00044 1.84156 A53 1.83060 -0.00001 0.00079 -0.00115 -0.00035 1.83024 A54 1.83138 0.00101 0.00302 0.00142 0.00443 1.83582 A55 1.91432 -0.00014 0.00053 -0.00056 -0.00007 1.91424 A56 1.89749 0.00002 -0.00049 0.00089 0.00045 1.89794 A57 1.89876 -0.00004 -0.00023 0.00070 0.00048 1.89924 A58 1.93235 0.00011 0.00017 0.00001 0.00016 1.93251 A59 1.88760 0.00005 0.00020 -0.00099 -0.00080 1.88680 A60 1.93306 -0.00000 -0.00013 -0.00005 -0.00021 1.93284 A61 1.97365 0.00001 -0.00038 0.00000 -0.00038 1.97327 A62 1.93617 0.00000 0.00071 0.00010 0.00075 1.93692 A63 1.87105 -0.00020 -0.00021 -0.00041 -0.00059 1.87046 A64 1.88816 0.00004 -0.00033 -0.00008 -0.00040 1.88776 A65 1.95821 0.00018 -0.00110 0.00098 -0.00008 1.95813 A66 1.88996 -0.00005 0.00044 -0.00022 0.00020 1.89016 A67 1.91927 0.00003 0.00050 -0.00041 0.00010 1.91937 A68 1.84672 0.00012 0.00048 -0.00005 0.00044 1.84716 A69 1.92230 -0.00005 0.00017 0.00005 0.00022 1.92253 A70 1.90261 0.00003 0.00023 -0.00013 0.00009 1.90271 A71 1.90582 0.00000 -0.00003 -0.00021 -0.00024 1.90558 A72 1.87385 -0.00003 -0.00009 0.00034 0.00025 1.87410 A73 1.91683 -0.00004 0.00009 -0.00019 -0.00010 1.91673 A74 1.94228 0.00009 -0.00035 0.00014 -0.00021 1.94207 A75 1.90478 0.00005 0.00065 -0.00010 0.00051 1.90528 A76 1.87178 -0.00002 0.00046 -0.00005 0.00044 1.87222 A77 1.91164 -0.00001 0.00003 -0.00016 -0.00012 1.91153 A78 1.95861 -0.00005 -0.00063 0.00031 -0.00032 1.95829 A79 1.87593 -0.00003 0.00008 -0.00022 -0.00013 1.87580 A80 1.94086 0.00005 -0.00057 0.00020 -0.00037 1.94049 A81 1.86030 -0.00010 0.00054 -0.00012 0.00042 1.86072 A82 1.88509 0.00010 -0.00037 -0.00008 -0.00045 1.88465 A83 1.86332 0.00013 -0.00022 0.00006 -0.00017 1.86316 D1 1.04394 -0.00015 0.00025 0.00114 0.00138 1.04533 D2 -1.06042 0.00008 0.00070 0.00115 0.00185 -1.05857 D3 -3.13664 -0.00001 0.00048 0.00104 0.00152 -3.13513 D4 1.10814 0.00018 0.00372 -0.00651 -0.00280 1.10535 D5 -3.06953 0.00010 0.00364 -0.00576 -0.00212 -3.07165 D6 -0.93226 0.00005 0.00292 -0.00586 -0.00294 -0.93521 D7 1.03684 0.00011 0.00111 -0.00173 -0.00061 1.03623 D8 3.12613 -0.00005 -0.00001 -0.00074 -0.00075 3.12537 D9 -1.00702 0.00011 0.00123 -0.00227 -0.00104 -1.00806 D10 -1.11937 0.00003 0.00074 -0.00127 -0.00053 -1.11989 D11 0.96993 -0.00013 -0.00038 -0.00029 -0.00067 0.96926 D12 3.11996 0.00003 0.00086 -0.00181 -0.00096 3.11900 D13 3.03496 0.00012 0.00169 -0.00160 0.00009 3.03505 D14 -1.15894 -0.00004 0.00057 -0.00062 -0.00005 -1.15899 D15 0.99110 0.00011 0.00181 -0.00215 -0.00034 0.99076 D16 1.01323 -0.00016 -0.00139 -0.00036 -0.00175 1.01148 D17 -3.10102 -0.00022 -0.00071 -0.00085 -0.00156 -3.10258 D18 -1.07033 -0.00006 -0.00080 -0.00025 -0.00105 -1.07137 D19 -3.06114 0.00005 -0.00003 -0.00210 -0.00214 -3.06328 D20 1.13959 -0.00006 0.00068 -0.00319 -0.00251 1.13707 D21 -0.96924 -0.00013 0.00068 -0.00350 -0.00281 -0.97205 D22 -0.98678 -0.00004 -0.00204 0.00151 -0.00053 -0.98731 D23 -3.05069 0.00008 -0.00148 0.00101 -0.00048 -3.05116 D24 1.11462 -0.00002 -0.00151 0.00116 -0.00034 1.11428 D25 3.12430 -0.00005 -0.00214 0.00183 -0.00032 3.12398 D26 1.06039 0.00007 -0.00158 0.00133 -0.00027 1.06012 D27 -1.05749 -0.00004 -0.00161 0.00148 -0.00013 -1.05762 D28 1.04325 -0.00005 -0.00127 0.00114 -0.00013 1.04311 D29 -1.02067 0.00007 -0.00072 0.00064 -0.00008 -1.02074 D30 -3.13854 -0.00003 -0.00074 0.00079 0.00006 -3.13849 D31 1.30168 -0.00008 0.00238 -0.00934 -0.00699 1.29468 D32 -2.85799 -0.00014 0.00140 -0.00875 -0.00731 -2.86530 D33 -0.80938 -0.00020 0.00038 -0.00741 -0.00704 -0.81642 D34 -0.90079 0.00011 0.00015 -0.00060 -0.00046 -0.90125 D35 1.21447 0.00014 0.00017 -0.00016 0.00002 1.21449 D36 -2.96697 0.00021 -0.00017 -0.00040 -0.00058 -2.96755 D37 -2.97183 -0.00020 -0.00086 -0.00170 -0.00256 -2.97439 D38 -0.85657 -0.00016 -0.00083 -0.00125 -0.00208 -0.85865 D39 1.24517 -0.00009 -0.00118 -0.00150 -0.00268 1.24249 D40 1.18470 -0.00010 0.00013 -0.00127 -0.00115 1.18355 D41 -2.98322 -0.00007 0.00016 -0.00083 -0.00067 -2.98389 D42 -0.88148 0.00000 -0.00019 -0.00107 -0.00127 -0.88275 D43 0.99553 -0.00028 0.00788 -0.00312 0.00477 1.00030 D44 3.04845 0.00014 0.00980 -0.00305 0.00676 3.05521 D45 -1.16378 -0.00009 0.00865 -0.00401 0.00464 -1.15914 D46 3.13722 -0.00015 0.00859 -0.00283 0.00576 -3.14021 D47 -1.09304 0.00026 0.01051 -0.00276 0.00774 -1.08530 D48 0.97791 0.00004 0.00936 -0.00373 0.00562 0.98353 D49 -1.02733 -0.00029 0.00747 -0.00319 0.00429 -1.02305 D50 1.02559 0.00013 0.00940 -0.00312 0.00627 1.03186 D51 3.09654 -0.00009 0.00824 -0.00408 0.00415 3.10069 D52 -2.96833 0.00002 0.00245 -0.00427 -0.00183 -2.97016 D53 1.21324 -0.00005 0.00221 -0.00431 -0.00208 1.21116 D54 -0.86817 0.00003 0.00209 -0.00362 -0.00153 -0.86970 D55 -0.87235 0.00003 0.00146 -0.00325 -0.00180 -0.87416 D56 -2.97396 -0.00004 0.00122 -0.00329 -0.00206 -2.97602 D57 1.22781 0.00003 0.00110 -0.00260 -0.00150 1.22631 D58 1.21129 0.00002 0.00157 -0.00279 -0.00124 1.21005 D59 -0.89033 -0.00005 0.00133 -0.00283 -0.00149 -0.89181 D60 -2.97174 0.00002 0.00121 -0.00214 -0.00093 -2.97267 D61 0.91030 -0.00000 0.00154 -0.00014 0.00140 0.91170 D62 -1.20743 0.00007 0.00093 0.00015 0.00108 -1.20635 D63 2.96914 -0.00002 0.00138 -0.00005 0.00133 2.97048 D64 3.00583 0.00004 -0.00002 0.00118 0.00117 3.00699 D65 0.88809 0.00011 -0.00063 0.00147 0.00085 0.88894 D66 -1.21851 0.00002 -0.00017 0.00127 0.00110 -1.21741 D67 -1.17828 0.00003 0.00135 -0.00063 0.00072 -1.17756 D68 2.98717 0.00010 0.00075 -0.00034 0.00041 2.98758 D69 0.88056 0.00001 0.00120 -0.00054 0.00066 0.88122 D70 -0.75363 -0.00008 0.00269 0.00044 0.00312 -0.75051 D71 -2.84755 -0.00003 0.00362 -0.00003 0.00358 -2.84397 D72 1.34429 -0.00001 0.00227 0.00146 0.00374 1.34803 D73 -2.85246 -0.00003 0.00076 -0.00219 -0.00143 -2.85389 D74 -0.73712 0.00006 0.00092 -0.00194 -0.00102 -0.73814 D75 1.35284 -0.00001 0.00101 -0.00196 -0.00095 1.35188 D76 -0.87031 -0.00081 -0.03253 -0.00475 -0.03728 -0.90759 D77 -2.95507 -0.00038 -0.03269 -0.00455 -0.03722 -2.99230 D78 1.26380 -0.00091 -0.03355 -0.00345 -0.03700 1.22679 D79 -3.06145 0.00011 -0.00017 -0.00083 -0.00101 -3.06246 D80 1.10659 0.00004 -0.00038 -0.00105 -0.00144 1.10515 D81 -1.00001 0.00006 0.00020 -0.00194 -0.00174 -1.00175 D82 -0.97608 -0.00001 0.00025 -0.00110 -0.00085 -0.97693 D83 -3.09122 -0.00008 0.00003 -0.00132 -0.00129 -3.09251 D84 1.08537 -0.00006 0.00062 -0.00221 -0.00158 1.08378 D85 1.12366 0.00005 0.00021 -0.00123 -0.00103 1.12263 D86 -0.99148 -0.00002 -0.00001 -0.00145 -0.00146 -0.99294 D87 -3.09808 -0.00000 0.00058 -0.00234 -0.00176 -3.09984 D88 -3.06805 0.00018 0.00121 0.00136 0.00256 -3.06548 D89 1.08442 0.00007 0.00114 0.00048 0.00161 1.08602 D90 -1.00239 0.00009 0.00124 0.00050 0.00173 -1.00066 D91 0.93448 -0.00004 -0.00215 0.00112 -0.00107 0.93341 D92 3.07795 0.00005 -0.00320 0.00213 -0.00109 3.07686 D93 -1.13612 -0.00000 -0.00285 0.00138 -0.00151 -1.13763 D94 3.02848 -0.00003 -0.00229 0.00187 -0.00045 3.02803 D95 -1.11123 0.00006 -0.00334 0.00288 -0.00048 -1.11171 D96 0.95787 0.00001 -0.00299 0.00213 -0.00089 0.95698 D97 -1.13388 0.00007 -0.00232 0.00118 -0.00114 -1.13502 D98 1.00959 0.00016 -0.00336 0.00218 -0.00116 1.00843 D99 3.07870 0.00010 -0.00302 0.00143 -0.00157 3.07713 D100 2.96090 -0.00009 0.01053 -0.00390 0.00661 2.96751 D101 0.85685 0.00000 0.01007 -0.00377 0.00632 0.86317 D102 -1.23697 -0.00013 0.00987 -0.00251 0.00736 -1.22961 D103 -1.10098 0.00003 -0.00055 0.00050 -0.00004 -1.10102 D104 3.13052 0.00008 -0.00066 0.00013 -0.00053 3.12999 D105 1.00524 -0.00006 -0.00035 0.00017 -0.00018 1.00506 D106 -0.93707 -0.00005 0.00276 -0.00035 0.00240 -0.93467 D107 -3.06273 -0.00001 0.00287 -0.00064 0.00222 -3.06050 D108 1.11225 -0.00006 0.00325 -0.00076 0.00248 1.11473 D109 -3.02928 0.00008 0.00325 -0.00056 0.00269 -3.02659 D110 1.12825 0.00012 0.00336 -0.00085 0.00251 1.13076 D111 -0.97996 0.00007 0.00374 -0.00098 0.00277 -0.97719 D112 1.13246 -0.00004 0.00299 -0.00051 0.00247 1.13493 D113 -0.99320 0.00000 0.00311 -0.00080 0.00230 -0.99090 D114 -3.10141 -0.00005 0.00349 -0.00093 0.00255 -3.09886 D115 -3.10453 0.00015 -0.02008 0.00167 -0.01840 -3.12293 D116 -0.97477 0.00013 -0.02004 0.00213 -0.01791 -0.99269 D117 1.12981 0.00021 -0.01985 0.00221 -0.01765 1.11216 D118 0.99692 -0.00001 -0.00125 -0.00064 -0.00190 0.99501 D119 3.06917 -0.00003 -0.00063 -0.00057 -0.00122 3.06796 D120 -1.07483 -0.00001 -0.00170 -0.00027 -0.00197 -1.07680 D121 3.06633 -0.00002 -0.00096 -0.00056 -0.00152 3.06481 D122 -1.14459 -0.00004 -0.00034 -0.00049 -0.00083 -1.14543 D123 0.99459 -0.00002 -0.00140 -0.00019 -0.00159 0.99300 D124 -1.10268 0.00005 -0.00138 -0.00029 -0.00167 -1.10435 D125 0.96958 0.00003 -0.00076 -0.00022 -0.00099 0.96859 D126 3.10876 0.00005 -0.00182 0.00008 -0.00174 3.10701 D127 -1.09753 -0.00004 -0.00013 0.00177 0.00165 -1.09588 D128 3.10357 0.00002 -0.00039 0.00159 0.00119 3.10476 D129 1.00549 0.00004 -0.00025 0.00152 0.00128 1.00676 D130 3.13675 -0.00001 -0.00021 -0.00190 -0.00212 3.13463 D131 1.04516 -0.00003 -0.00093 -0.00194 -0.00285 1.04231 D132 -1.05682 0.00000 -0.00019 -0.00201 -0.00221 -1.05902 Item Value Threshold Converged? Maximum Force 0.001008 0.002500 YES RMS Force 0.000186 0.001667 YES Maximum Displacement 0.054843 0.010000 NO RMS Displacement 0.007680 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416871 0.000000 3 O 1.399084 2.352496 0.000000 4 C 1.536450 2.399919 2.382335 0.000000 5 C 2.408296 1.446874 2.879805 2.874284 0.000000 6 C 2.374468 2.890847 1.426396 3.702224 3.518521 7 C 2.509303 2.864180 2.900147 1.527597 2.509632 8 O 2.490366 3.690358 2.843772 1.425259 4.193730 9 C 2.919377 2.467851 3.481804 2.509760 1.531254 10 C 3.675957 2.355039 4.227972 4.238514 1.526392 11 C 3.671503 4.220978 2.381280 4.748244 4.498102 12 O 3.769096 4.136102 4.225286 2.424224 3.736587 13 O 3.590658 2.979912 4.521624 2.989948 2.419847 14 O 4.052159 2.736448 4.429610 5.020524 2.428980 15 C 4.899302 5.308088 3.755262 6.131263 5.687203 16 O 4.092186 4.348573 2.851124 4.995409 4.150310 17 C 6.159113 6.593435 4.883838 7.240430 6.758981 18 O 5.138625 5.735148 4.145417 6.383432 6.410632 19 C 5.417544 5.739295 4.108733 6.171594 5.419596 20 C 6.382025 6.640127 5.092417 7.345419 6.474700 21 O 7.267721 7.610061 6.081420 8.460456 7.853357 22 O 6.088283 6.196654 4.907809 6.697896 5.555117 23 O 7.674568 7.994171 6.340156 8.529372 7.754975 24 H 1.101392 1.999938 2.063004 2.192767 3.306141 25 H 2.131791 2.593592 3.305994 1.097880 3.183253 26 H 2.670693 2.074786 2.564329 3.296104 1.098082 27 H 2.697569 3.359689 2.081915 4.057063 4.299500 28 H 2.628971 2.560475 2.082784 4.063467 3.086089 29 H 2.761131 3.277132 2.582281 2.148436 2.810640 30 H 2.777528 4.014076 3.296646 1.962787 4.774843 31 H 3.860025 3.390308 4.147079 3.453580 2.146023 32 H 4.526308 3.318275 4.899842 4.933564 2.156287 33 H 3.979730 2.638952 4.822027 4.351320 2.154463 34 H 3.894634 4.741593 2.536588 4.718918 5.055576 35 H 3.895875 4.549560 4.301191 2.424098 4.396389 36 H 4.040164 3.715436 4.937465 3.076858 3.220860 37 H 3.509730 2.246527 3.992758 4.642102 2.489995 38 H 5.063141 5.180965 4.092420 6.417983 5.518827 39 H 6.337670 6.980384 5.002818 7.269282 7.186732 40 H 6.079158 6.604645 5.101442 7.349377 7.260980 41 H 5.563179 6.125114 4.191845 6.138792 5.881502 42 H 6.527328 6.554297 5.360055 7.596096 6.324901 43 H 8.051419 8.411141 6.807442 9.172746 8.556512 44 H 5.779081 5.910322 4.670359 6.190109 5.143901 45 H 7.985364 8.208660 6.680972 8.762767 7.798929 6 7 8 9 10 6 C 0.000000 7 C 4.238706 0.000000 8 O 4.168037 2.365850 0.000000 9 C 4.529847 1.534191 3.731789 0.000000 10 C 4.537563 3.893848 5.622529 2.567961 0.000000 11 C 1.516487 4.997629 4.969074 5.391517 5.520957 12 O 5.610179 1.426025 2.784188 2.385424 4.934366 13 O 5.552962 2.419044 4.238926 1.419522 2.879837 14 O 4.280509 4.932275 6.341783 3.808565 1.419608 15 C 2.532917 6.482629 6.351332 6.759054 6.473282 16 O 2.382202 4.807849 5.391684 4.984706 5.078034 17 C 3.865466 7.393577 7.340397 7.719848 7.554119 18 O 2.942445 7.026087 6.432448 7.452384 7.246777 19 C 3.682822 5.841860 6.389452 6.100993 6.310749 20 C 4.280473 7.184587 7.572724 7.362224 7.188637 21 O 4.902832 8.696088 8.595725 8.935299 8.491083 22 O 4.668139 6.064273 7.046063 6.118219 6.285856 23 O 5.622528 8.281472 8.634774 8.530175 8.484137 24 H 2.608194 3.477264 2.838521 3.894131 4.349753 25 H 4.491176 2.140712 2.086584 2.719310 4.285539 26 H 3.034986 2.789423 4.407718 2.145715 2.152319 27 H 1.098607 4.905611 4.361482 5.292159 5.248267 28 H 1.096808 4.461468 4.827113 4.371565 3.795815 29 H 3.877667 1.098225 2.601425 2.169206 4.269849 30 H 4.457894 3.205660 0.969517 4.439908 6.118963 31 H 5.126422 2.157664 4.514441 1.103500 2.887913 32 H 5.229140 4.272328 6.273084 2.834221 1.094537 33 H 5.244002 4.139008 5.776039 2.785421 1.097942 34 H 2.140257 5.013775 4.619390 5.700233 6.253929 35 H 5.726043 1.929356 2.266323 3.200364 5.690519 36 H 6.113065 2.400417 4.094592 1.916683 3.831925 37 H 3.758265 4.848264 5.918579 3.935324 1.918720 38 H 2.747609 6.730304 6.855867 6.761048 6.058646 39 H 4.181062 7.455212 7.155233 7.988086 8.146593 40 H 3.854289 7.977720 7.397877 8.356929 8.004025 41 H 3.975623 5.843221 6.110794 6.364208 6.953817 42 H 4.437801 7.402031 8.011599 7.354041 6.815143 43 H 5.712946 9.313269 9.255432 9.577077 9.206540 44 H 4.717677 5.398691 6.528982 5.494286 5.969037 45 H 6.074918 8.348679 8.934698 8.507858 8.463142 11 12 13 14 15 11 C 0.000000 12 O 6.300751 0.000000 13 O 6.601030 2.703423 0.000000 14 O 5.237571 6.126471 4.210891 0.000000 15 C 1.536586 7.812353 7.916348 5.883688 0.000000 16 O 1.431635 6.079716 6.315020 4.897121 2.422935 17 C 2.504570 8.647752 8.984374 7.009077 1.526959 18 O 2.403841 8.316679 8.491897 6.639444 1.419653 19 C 2.378979 6.980697 7.486193 6.139349 2.877929 20 C 2.893408 8.395218 8.701616 6.736212 2.512895 21 O 3.733608 9.987971 10.152576 7.757555 2.374564 22 O 3.589642 7.099547 7.515754 6.220078 4.135253 23 O 4.166719 9.396954 9.906731 8.076541 3.733732 24 H 4.025108 4.597386 4.324201 4.514564 5.029921 25 H 5.685397 2.646593 2.635677 5.141047 6.994172 26 H 3.712500 4.100854 3.346097 2.671410 4.913880 27 H 2.145491 6.216502 6.156888 4.890874 2.691150 28 H 2.148063 5.883391 5.332101 3.310338 2.848739 29 H 4.327584 2.082996 3.359875 5.157270 5.852733 30 H 5.370158 3.565049 4.759701 6.743105 6.630553 31 H 5.750998 2.703152 2.077348 4.155307 7.117550 32 H 5.998660 5.180760 3.219155 2.027503 6.957529 33 H 6.376202 4.986298 2.522738 2.092050 7.343255 34 H 1.101687 6.184359 6.916493 6.138274 2.160859 35 H 6.384988 0.972968 3.496261 6.796234 7.894199 36 H 7.099521 2.141319 0.974204 5.170004 8.489590 37 H 4.897444 6.098816 4.297737 0.971466 5.500761 38 H 2.160582 8.118903 7.859514 5.272094 1.102062 39 H 2.760593 8.615951 9.269090 7.739562 2.143914 40 H 3.227891 9.276523 9.399342 7.286699 1.927081 41 H 2.616611 6.862660 7.755365 6.918981 3.256214 42 H 3.284632 8.670386 8.645657 6.215340 2.782879 43 H 4.428466 10.562258 10.843092 8.511713 3.214943 44 H 3.814942 6.328718 6.900007 6.121983 4.663199 45 H 4.675777 9.412444 9.898763 8.120429 4.435279 16 17 18 19 20 16 O 0.000000 17 C 2.845669 0.000000 18 O 3.653519 2.425132 0.000000 19 C 1.420246 2.486710 4.147745 0.000000 20 C 2.418727 1.522612 3.763389 1.528753 0.000000 21 O 4.124147 1.422778 2.830294 3.763443 2.445235 22 O 2.292805 3.693673 5.475276 1.395716 2.357894 23 O 3.679658 2.371640 4.789473 2.449622 1.421647 24 H 4.739923 6.405890 4.977667 6.067955 6.859584 25 H 5.954189 8.188550 7.173312 7.185648 8.321159 26 H 3.147179 5.848062 5.803322 4.363898 5.444732 27 H 3.329297 4.139284 2.535275 4.505161 4.882881 28 H 2.557247 4.193197 3.452989 3.930671 4.422236 29 H 4.014761 6.601946 6.499351 4.906712 6.312643 30 H 5.990145 7.705011 6.510566 7.027069 8.101443 31 H 5.079978 7.910004 7.968277 6.023165 7.344412 32 H 5.307033 7.877137 7.880741 6.385193 7.304341 33 H 6.060215 8.505564 7.991137 7.331046 8.223890 34 H 2.084575 2.765561 2.623068 2.629858 3.276658 35 H 6.330530 8.719442 8.266935 7.190556 8.590174 36 H 6.828543 9.508410 9.028511 7.928376 9.225064 37 H 4.827702 6.765012 6.079986 6.160366 6.704090 38 H 2.682684 2.142912 2.082844 3.279255 2.773307 39 H 3.252382 1.102447 2.624692 2.743043 2.141905 40 H 4.330870 2.475818 0.972151 4.628151 3.928310 41 H 2.066758 2.753497 4.281636 1.105664 2.169295 42 H 2.658447 2.156021 4.112662 2.134881 1.100209 43 H 4.642943 1.938285 3.706168 3.995138 2.568560 44 H 2.485880 4.404081 5.944259 1.930582 3.210153 45 H 3.907845 3.212548 5.604447 2.595288 1.939040 21 22 23 24 25 21 O 0.000000 22 O 4.793433 0.000000 23 O 2.866271 2.867773 0.000000 24 H 7.390182 6.886074 8.171571 0.000000 25 H 9.354022 7.674275 9.545591 2.463105 0.000000 26 H 6.978066 4.460259 6.695753 3.636049 3.889595 27 H 4.991808 5.616177 6.183671 2.462233 4.725716 28 H 5.087835 4.708778 5.832460 2.911256 4.708308 29 H 7.954679 5.119384 7.329857 3.790378 3.045682 30 H 8.883468 7.793511 9.188105 2.740707 2.264187 31 H 9.148008 5.794603 8.413997 4.893311 3.756517 32 H 8.828456 6.118412 8.511219 5.312171 5.046498 33 H 9.432126 7.346003 9.536518 4.513772 4.116388 34 H 4.067737 3.908668 4.309180 4.218366 5.725746 35 H 10.068775 7.444356 9.555286 4.588810 2.690356 36 H 10.735348 7.949063 10.373396 4.761316 2.669246 37 H 7.487450 6.453881 8.095076 3.782273 4.731385 38 H 2.582297 4.304568 4.071237 5.190644 7.190731 39 H 2.076339 4.022205 2.574698 6.567798 8.264892 40 H 2.360069 5.922479 4.786499 5.885682 8.124673 41 H 4.102265 2.071299 2.687209 6.191779 7.208101 42 H 2.678844 2.555150 2.088503 7.008656 8.500285 43 H 0.970972 4.884547 2.468076 8.234212 10.106936 44 H 5.610936 0.970819 3.730819 6.672491 7.163196 45 H 3.739021 2.501396 0.971089 8.584585 9.775136 26 27 28 29 30 26 H 0.000000 27 H 3.997354 0.000000 28 H 2.623983 1.788421 0.000000 29 H 2.643644 4.663647 4.216540 0.000000 30 H 5.076525 4.414471 5.143105 3.537289 0.000000 31 H 2.389338 6.011172 4.927366 2.428414 5.318960 32 H 2.473477 6.055908 4.489954 4.535926 6.874377 33 H 3.058393 5.820550 4.558208 4.752953 6.174556 34 H 4.319405 2.531205 3.046441 4.260350 5.004304 35 H 4.709731 6.215189 6.158755 2.408804 2.988659 36 H 4.035847 6.695212 6.030920 3.396535 4.630046 37 H 2.818413 4.200775 2.809949 5.116863 6.205302 38 H 4.773343 2.962186 2.621206 6.191814 7.140775 39 H 6.293694 4.376002 4.745859 6.607825 7.498977 40 H 6.626521 3.441795 4.237698 7.432773 7.455530 41 H 4.881080 4.698522 4.481376 4.833583 6.742422 42 H 5.307947 5.078189 4.304827 6.614640 8.543353 43 H 7.625469 5.867296 5.920968 8.502631 9.586732 44 H 4.082708 5.727977 4.806052 4.427369 7.343515 45 H 6.710649 6.756634 6.197763 7.377343 9.564054 31 32 33 34 35 31 H 0.000000 32 H 2.722106 0.000000 33 H 3.252703 1.777093 0.000000 34 H 6.068091 6.733887 7.052253 0.000000 35 H 3.615402 6.030941 5.738572 6.116131 0.000000 36 H 2.396064 4.086262 3.483944 7.282510 2.912789 37 H 4.501855 2.807292 2.367538 5.773784 6.660660 38 H 7.102949 6.523943 6.943181 3.066379 8.311186 39 H 8.192970 8.491919 9.066480 2.563413 8.576521 40 H 8.842960 8.610741 8.766762 3.459978 9.233791 41 H 6.314485 7.072543 7.918865 2.380592 6.939860 42 H 7.307965 6.877737 7.871156 3.946569 8.968288 43 H 9.708707 9.465683 10.182986 4.652539 10.638937 44 H 5.084723 5.749499 6.989229 4.024116 6.695763 45 H 8.267859 8.365318 9.539319 4.868131 9.639003 36 37 38 39 40 36 H 0.000000 37 H 5.235729 0.000000 38 H 8.532655 4.925877 0.000000 39 H 9.698101 7.457214 3.046671 0.000000 40 H 9.962312 6.744223 2.366115 2.733009 0.000000 41 H 8.081354 6.873543 3.938150 2.547526 4.798177 42 H 9.258258 6.258646 2.588978 3.056328 4.218236 43 H 11.398455 8.306733 3.465582 2.323625 3.223764 44 H 7.256458 6.395166 4.890864 4.614199 6.503394 45 H 10.355676 8.252790 4.663074 3.463495 5.661383 41 42 43 44 45 41 H 0.000000 42 H 3.058766 0.000000 43 H 4.249782 2.888625 0.000000 44 H 2.300570 3.458773 5.749035 0.000000 45 H 2.927848 2.321383 3.340994 3.360247 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951357 -1.110027 -0.874387 2 8 0 2.317992 0.149943 -1.408782 3 8 0 0.706067 -1.099964 -0.236746 4 6 0 3.015970 -1.538716 0.147133 5 6 0 2.412695 1.211579 -0.430312 6 6 0 -0.392848 -0.804530 -1.096810 7 6 0 3.114310 -0.501444 1.264250 8 8 0 2.755641 -2.789167 0.779560 9 6 0 3.420171 0.881476 0.674569 10 6 0 2.757994 2.457473 -1.241723 11 6 0 -1.644854 -0.721024 -0.245199 12 8 0 4.181295 -0.830250 2.151367 13 8 0 4.740641 0.903669 0.154081 14 8 0 1.781030 2.700333 -2.242646 15 6 0 -2.920822 -0.646363 -1.098092 16 8 0 -1.545077 0.455489 0.564395 17 6 0 -4.134263 -0.451060 -0.191989 18 8 0 -3.040442 -1.847017 -1.846113 19 6 0 -2.620173 0.591928 1.482357 20 6 0 -3.940630 0.746850 0.727719 21 8 0 -5.269504 -0.302179 -1.036595 22 8 0 -2.431359 1.752274 2.234667 23 8 0 -5.058650 0.790671 1.604755 24 1 0 1.935806 -1.784081 -1.745291 25 1 0 3.976477 -1.560704 -0.384169 26 1 0 1.426181 1.346380 0.032727 27 1 0 -0.517371 -1.598561 -1.845774 28 1 0 -0.234534 0.151593 -1.610378 29 1 0 2.158536 -0.473905 1.804469 30 1 0 2.933918 -3.499786 0.144578 31 1 0 3.311593 1.637179 1.471335 32 1 0 2.762910 3.333559 -0.585629 33 1 0 3.761742 2.343229 -1.671742 34 1 0 -1.695826 -1.616659 0.394296 35 1 0 4.115606 -1.790650 2.292729 36 1 0 5.278739 0.435458 0.817633 37 1 0 1.696889 1.861284 -2.724997 38 1 0 -2.849933 0.225635 -1.768267 39 1 0 -4.245318 -1.352642 0.432674 40 1 0 -3.928872 -1.826587 -2.240260 41 1 0 -2.661090 -0.303561 2.129594 42 1 0 -3.871369 1.665154 0.125739 43 1 0 -6.032898 -0.161496 -0.453306 44 1 0 -1.611290 1.649165 2.743925 45 1 0 -4.924410 1.552738 2.191480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155748 0.1251079 0.1227774 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2272.8573505119 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88456531 A.U. after 10 cycles Convg = 0.4706D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000792952 RMS 0.000135162 Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 7.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00247 0.00259 0.00357 0.00448 0.00545 Eigenvalues --- 0.00555 0.00607 0.00669 0.00791 0.00884 Eigenvalues --- 0.01051 0.01225 0.01306 0.01333 0.01347 Eigenvalues --- 0.01364 0.01381 0.02097 0.02831 0.02931 Eigenvalues --- 0.03236 0.03313 0.04270 0.04452 0.04654 Eigenvalues --- 0.04746 0.04789 0.04860 0.04887 0.04972 Eigenvalues --- 0.05200 0.05239 0.05325 0.05470 0.05597 Eigenvalues --- 0.05647 0.05859 0.05922 0.05962 0.06163 Eigenvalues --- 0.06358 0.06499 0.06685 0.06753 0.06958 Eigenvalues --- 0.07023 0.07410 0.07778 0.07883 0.08485 Eigenvalues --- 0.09034 0.09415 0.10033 0.11039 0.11287 Eigenvalues --- 0.11686 0.11780 0.12503 0.13544 0.13962 Eigenvalues --- 0.14276 0.14544 0.15895 0.15988 0.15995 Eigenvalues --- 0.16089 0.16256 0.16408 0.16637 0.17001 Eigenvalues --- 0.17066 0.17526 0.17829 0.18375 0.19015 Eigenvalues --- 0.19188 0.19393 0.20008 0.20511 0.21171 Eigenvalues --- 0.22127 0.24902 0.25801 0.26595 0.26729 Eigenvalues --- 0.26893 0.27130 0.27190 0.27833 0.28147 Eigenvalues --- 0.29021 0.29889 0.31073 0.33983 0.34181 Eigenvalues --- 0.34204 0.34241 0.34289 0.34325 0.34353 Eigenvalues --- 0.34376 0.34388 0.34392 0.34432 0.34629 Eigenvalues --- 0.34769 0.35485 0.37606 0.37728 0.37965 Eigenvalues --- 0.39481 0.40094 0.40368 0.41180 0.41305 Eigenvalues --- 0.41485 0.41637 0.42463 0.42920 0.44009 Eigenvalues --- 0.48781 0.50967 0.51243 0.51313 0.51387 Eigenvalues --- 0.51419 0.51465 0.51691 0.756061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.206 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04490 -0.21422 0.18192 -0.00137 -0.04179 DIIS coeff's: 0.01102 0.01268 -0.02877 0.05012 -0.01450 Cosine: 0.913 > 0.500 Length: 1.058 GDIIS step was calculated using 10 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01006564 RMS(Int)= 0.00011161 Iteration 2 RMS(Cart)= 0.00011182 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67750 -0.00003 0.00020 -0.00020 0.00000 2.67750 R2 2.64388 0.00017 0.00034 0.00014 0.00048 2.64437 R3 2.90347 0.00025 0.00014 0.00013 0.00026 2.90373 R4 2.08133 0.00014 -0.00004 -0.00001 -0.00005 2.08128 R5 2.73420 -0.00015 -0.00021 -0.00057 -0.00078 2.73342 R6 2.69550 0.00001 0.00026 0.00001 0.00027 2.69577 R7 2.88674 -0.00041 -0.00035 -0.00022 -0.00057 2.88617 R8 2.69335 -0.00009 0.00010 -0.00032 -0.00022 2.69313 R9 2.07469 -0.00003 -0.00009 0.00021 0.00013 2.07482 R10 2.89365 -0.00021 0.00049 0.00014 0.00064 2.89429 R11 2.88446 -0.00035 -0.00032 -0.00032 -0.00064 2.88382 R12 2.07508 -0.00007 0.00021 -0.00023 -0.00002 2.07506 R13 2.86575 0.00006 -0.00009 0.00051 0.00043 2.86617 R14 2.07607 -0.00002 0.00012 -0.00008 0.00004 2.07610 R15 2.07267 0.00001 -0.00022 0.00006 -0.00016 2.07251 R16 2.89920 0.00002 -0.00045 0.00034 -0.00010 2.89910 R17 2.69480 -0.00009 -0.00006 0.00031 0.00025 2.69504 R18 2.07535 0.00000 -0.00008 -0.00004 -0.00012 2.07522 R19 1.83212 -0.00019 0.00000 0.00011 0.00011 1.83223 R20 2.68251 0.00004 -0.00010 0.00009 -0.00001 2.68249 R21 2.08531 -0.00001 -0.00003 -0.00002 -0.00006 2.08526 R22 2.68267 0.00003 0.00044 -0.00059 -0.00016 2.68251 R23 2.06838 0.00026 0.00041 0.00002 0.00043 2.06880 R24 2.07481 -0.00004 -0.00025 0.00003 -0.00021 2.07460 R25 2.90373 0.00008 -0.00080 -0.00012 -0.00092 2.90281 R26 2.70540 -0.00022 0.00038 0.00017 0.00054 2.70594 R27 2.08189 0.00002 -0.00000 -0.00012 -0.00013 2.08176 R28 1.83864 -0.00020 0.00027 -0.00012 0.00015 1.83879 R29 1.84098 -0.00015 0.00029 0.00001 0.00030 1.84128 R30 1.83580 -0.00007 -0.00039 0.00001 -0.00039 1.83542 R31 2.88553 0.00001 0.00036 -0.00004 0.00033 2.88587 R32 2.68275 -0.00022 0.00037 -0.00002 0.00036 2.68311 R33 2.08259 0.00010 -0.00015 -0.00010 -0.00025 2.08234 R34 2.68388 -0.00015 0.00010 0.00037 0.00046 2.68433 R35 2.87732 -0.00001 0.00014 -0.00011 0.00004 2.87736 R36 2.68866 -0.00019 0.00075 -0.00007 0.00068 2.68934 R37 2.08332 0.00022 -0.00026 -0.00013 -0.00039 2.08294 R38 1.83710 0.00006 -0.00015 0.00010 -0.00005 1.83705 R39 2.88892 -0.00015 0.00019 0.00001 0.00019 2.88911 R40 2.63752 -0.00015 0.00019 -0.00014 0.00005 2.63757 R41 2.08940 0.00010 -0.00014 0.00002 -0.00012 2.08928 R42 2.68652 -0.00001 -0.00006 0.00013 0.00007 2.68659 R43 2.07909 -0.00003 0.00003 -0.00004 -0.00002 2.07908 R44 1.83487 0.00025 -0.00016 -0.00005 -0.00021 1.83466 R45 1.83458 -0.00006 0.00007 0.00003 0.00010 1.83468 R46 1.83509 -0.00007 0.00009 0.00001 0.00010 1.83519 A1 1.97776 0.00016 0.00100 -0.00019 0.00081 1.97856 A2 1.89608 -0.00005 -0.00009 0.00070 0.00062 1.89670 A3 1.82311 -0.00004 0.00007 -0.00025 -0.00019 1.82293 A4 1.89202 -0.00014 -0.00048 0.00002 -0.00047 1.89156 A5 1.93073 -0.00001 0.00012 0.00007 0.00020 1.93093 A6 1.94416 0.00010 -0.00062 -0.00035 -0.00098 1.94318 A7 1.99804 -0.00009 0.00048 -0.00000 0.00050 1.99854 A8 1.99590 0.00059 0.00061 0.00054 0.00114 1.99704 A9 1.91915 0.00004 -0.00006 0.00030 0.00025 1.91940 A10 1.99681 0.00012 0.00065 -0.00050 0.00014 1.99695 A11 1.86507 -0.00004 0.00033 -0.00018 0.00015 1.86522 A12 1.85772 -0.00020 -0.00024 0.00041 0.00016 1.85788 A13 1.88723 -0.00001 -0.00011 0.00011 -0.00000 1.88722 A14 1.93581 0.00010 -0.00062 -0.00010 -0.00070 1.93511 A15 1.95287 0.00009 0.00054 0.00029 0.00084 1.95371 A16 1.82784 0.00013 0.00069 0.00046 0.00115 1.82898 A17 1.89277 -0.00009 0.00024 0.00017 0.00040 1.89317 A18 1.99401 -0.00017 -0.00061 -0.00133 -0.00194 1.99207 A19 1.88945 -0.00001 -0.00056 0.00025 -0.00030 1.88915 A20 1.90413 0.00005 -0.00027 0.00022 -0.00004 1.90409 A21 1.88478 -0.00028 -0.00060 0.00023 -0.00038 1.88440 A22 1.92697 0.00007 -0.00023 0.00006 -0.00016 1.92681 A23 1.93016 0.00016 0.00040 -0.00009 0.00031 1.93047 A24 1.90611 0.00018 -0.00053 0.00025 -0.00027 1.90584 A25 1.91146 -0.00002 0.00073 -0.00037 0.00035 1.91181 A26 1.90413 -0.00011 0.00021 -0.00007 0.00014 1.90428 A27 1.92178 -0.00007 -0.00023 -0.00006 -0.00027 1.92151 A28 1.92467 0.00017 -0.00119 0.00044 -0.00076 1.92391 A29 1.89729 -0.00006 0.00070 0.00032 0.00102 1.89831 A30 1.87316 -0.00015 0.00062 -0.00015 0.00047 1.87363 A31 1.91768 0.00005 0.00025 -0.00023 0.00001 1.91769 A32 1.92938 0.00006 -0.00017 -0.00032 -0.00050 1.92888 A33 1.89532 0.00003 -0.00031 -0.00028 -0.00058 1.89474 A34 1.91823 0.00008 -0.00022 0.00030 0.00009 1.91832 A35 1.92207 -0.00013 0.00108 -0.00013 0.00095 1.92302 A36 1.88454 0.00002 -0.00078 0.00040 -0.00038 1.88415 A37 1.91822 0.00001 -0.00008 -0.00010 -0.00018 1.91804 A38 1.89670 -0.00012 0.00066 -0.00030 0.00036 1.89706 A39 1.92364 0.00014 -0.00068 -0.00017 -0.00085 1.92279 A40 1.93774 -0.00079 -0.00080 -0.00013 -0.00093 1.93681 A41 1.91314 -0.00012 -0.00075 -0.00020 -0.00094 1.91220 A42 1.90719 0.00017 -0.00028 0.00066 0.00038 1.90757 A43 1.86377 0.00058 0.00229 -0.00043 0.00187 1.86563 A44 1.95067 0.00022 -0.00012 -0.00027 -0.00039 1.95029 A45 1.89015 -0.00005 -0.00031 0.00034 0.00003 1.89017 A46 1.95686 0.00014 -0.00009 0.00092 0.00082 1.95768 A47 1.88103 -0.00019 0.00045 -0.00004 0.00040 1.88144 A48 1.89590 0.00004 -0.00029 -0.00028 -0.00057 1.89533 A49 1.90904 0.00005 0.00011 -0.00021 -0.00009 1.90895 A50 1.89998 -0.00007 0.00015 0.00002 0.00018 1.90016 A51 1.92097 0.00002 -0.00034 -0.00043 -0.00077 1.92020 A52 1.84156 0.00019 -0.00195 0.00069 -0.00126 1.84029 A53 1.83024 0.00003 0.00001 -0.00034 -0.00034 1.82991 A54 1.83582 0.00011 0.00217 -0.00171 0.00047 1.83629 A55 1.91424 -0.00010 0.00127 -0.00052 0.00078 1.91503 A56 1.89794 0.00000 -0.00042 0.00080 0.00036 1.89830 A57 1.89924 -0.00008 0.00044 0.00030 0.00073 1.89997 A58 1.93251 0.00005 -0.00038 -0.00006 -0.00046 1.93206 A59 1.88680 0.00009 -0.00046 -0.00066 -0.00113 1.88567 A60 1.93284 0.00003 -0.00041 0.00014 -0.00026 1.93258 A61 1.97327 0.00002 -0.00035 -0.00000 -0.00033 1.97294 A62 1.93692 -0.00006 0.00120 -0.00011 0.00113 1.93805 A63 1.87046 -0.00019 -0.00069 -0.00099 -0.00168 1.86878 A64 1.88776 0.00009 -0.00050 0.00058 0.00007 1.88783 A65 1.95813 0.00020 -0.00041 0.00048 0.00004 1.95817 A66 1.89016 -0.00006 0.00032 0.00037 0.00068 1.89084 A67 1.91937 0.00002 0.00005 -0.00033 -0.00026 1.91911 A68 1.84716 -0.00010 -0.00069 0.00015 -0.00054 1.84661 A69 1.92253 -0.00003 0.00006 -0.00000 0.00007 1.92260 A70 1.90271 0.00001 0.00024 -0.00010 0.00013 1.90284 A71 1.90558 0.00002 -0.00014 -0.00005 -0.00019 1.90538 A72 1.87410 -0.00008 0.00016 0.00016 0.00031 1.87441 A73 1.91673 -0.00004 0.00014 0.00008 0.00022 1.91695 A74 1.94207 0.00011 -0.00044 -0.00009 -0.00053 1.94154 A75 1.90528 0.00005 0.00054 -0.00039 0.00018 1.90546 A76 1.87222 -0.00006 0.00054 -0.00032 0.00021 1.87242 A77 1.91153 -0.00000 -0.00017 0.00039 0.00022 1.91175 A78 1.95829 -0.00006 -0.00037 0.00034 -0.00004 1.95825 A79 1.87580 -0.00003 0.00002 0.00008 0.00010 1.87590 A80 1.94049 0.00009 -0.00055 -0.00010 -0.00065 1.93984 A81 1.86072 -0.00010 0.00103 -0.00043 0.00060 1.86132 A82 1.88465 0.00014 -0.00039 -0.00030 -0.00069 1.88396 A83 1.86316 0.00013 -0.00026 0.00016 -0.00010 1.86306 D1 1.04533 -0.00007 0.00133 0.00120 0.00254 1.04786 D2 -1.05857 0.00004 0.00136 0.00081 0.00217 -1.05640 D3 -3.13513 -0.00003 0.00209 0.00102 0.00311 -3.13202 D4 1.10535 0.00013 -0.00264 -0.00376 -0.00640 1.09894 D5 -3.07165 0.00007 -0.00246 -0.00299 -0.00543 -3.07708 D6 -0.93521 0.00010 -0.00346 -0.00337 -0.00682 -0.94203 D7 1.03623 0.00012 0.00030 -0.00077 -0.00047 1.03576 D8 3.12537 -0.00003 0.00038 -0.00037 0.00002 3.12539 D9 -1.00806 0.00013 0.00027 -0.00096 -0.00068 -1.00874 D10 -1.11989 0.00005 -0.00057 -0.00098 -0.00155 -1.12144 D11 0.96926 -0.00010 -0.00049 -0.00058 -0.00107 0.96819 D12 3.11900 0.00006 -0.00059 -0.00117 -0.00176 3.11724 D13 3.03505 0.00009 -0.00001 -0.00086 -0.00087 3.03418 D14 -1.15899 -0.00006 0.00007 -0.00046 -0.00038 -1.15937 D15 0.99076 0.00011 -0.00004 -0.00105 -0.00108 0.98968 D16 1.01148 -0.00004 -0.00174 -0.00064 -0.00237 1.00910 D17 -3.10258 -0.00010 -0.00170 -0.00180 -0.00349 -3.10608 D18 -1.07137 -0.00002 -0.00154 -0.00123 -0.00277 -1.07415 D19 -3.06328 0.00006 0.00883 -0.00258 0.00625 -3.05703 D20 1.13707 -0.00003 0.00996 -0.00306 0.00690 1.14397 D21 -0.97205 -0.00004 0.00958 -0.00295 0.00662 -0.96543 D22 -0.98731 0.00000 -0.00147 0.00100 -0.00048 -0.98779 D23 -3.05116 0.00013 -0.00137 0.00095 -0.00042 -3.05158 D24 1.11428 -0.00001 -0.00086 0.00087 0.00001 1.11429 D25 3.12398 -0.00004 -0.00206 0.00117 -0.00090 3.12308 D26 1.06012 0.00009 -0.00197 0.00113 -0.00084 1.05928 D27 -1.05762 -0.00005 -0.00146 0.00105 -0.00041 -1.05804 D28 1.04311 -0.00003 -0.00117 0.00101 -0.00016 1.04295 D29 -1.02074 0.00009 -0.00107 0.00096 -0.00010 -1.02085 D30 -3.13849 -0.00005 -0.00057 0.00089 0.00032 -3.13816 D31 1.29468 -0.00008 0.00195 -0.00617 -0.00424 1.29044 D32 -2.86530 -0.00010 0.00209 -0.00582 -0.00372 -2.86902 D33 -0.81642 -0.00018 0.00150 -0.00551 -0.00400 -0.82042 D34 -0.90125 0.00005 0.00074 0.00022 0.00096 -0.90029 D35 1.21449 0.00002 0.00121 0.00020 0.00141 1.21590 D36 -2.96755 0.00013 0.00053 0.00017 0.00070 -2.96686 D37 -2.97439 -0.00007 -0.00013 0.00034 0.00021 -2.97418 D38 -0.85865 -0.00009 0.00033 0.00033 0.00066 -0.85799 D39 1.24249 0.00002 -0.00034 0.00030 -0.00005 1.24244 D40 1.18355 -0.00002 0.00101 0.00076 0.00177 1.18532 D41 -2.98389 -0.00004 0.00147 0.00075 0.00222 -2.98167 D42 -0.88275 0.00007 0.00079 0.00072 0.00151 -0.88124 D43 1.00030 -0.00016 0.00150 0.00131 0.00280 1.00310 D44 3.05521 0.00001 0.00337 0.00058 0.00395 3.05916 D45 -1.15914 -0.00002 0.00238 0.00127 0.00365 -1.15549 D46 -3.14021 -0.00005 0.00229 0.00120 0.00350 -3.13671 D47 -1.08530 0.00011 0.00417 0.00047 0.00465 -1.08065 D48 0.98353 0.00008 0.00318 0.00116 0.00435 0.98788 D49 -1.02305 -0.00014 0.00099 0.00078 0.00177 -1.02128 D50 1.03186 0.00002 0.00286 0.00005 0.00292 1.03478 D51 3.10069 -0.00000 0.00188 0.00074 0.00262 3.10331 D52 -2.97016 0.00000 -0.00311 -0.00226 -0.00536 -2.97552 D53 1.21116 -0.00002 -0.00348 -0.00253 -0.00601 1.20515 D54 -0.86970 0.00003 -0.00317 -0.00184 -0.00500 -0.87470 D55 -0.87416 0.00002 -0.00402 -0.00191 -0.00593 -0.88009 D56 -2.97602 -0.00000 -0.00440 -0.00218 -0.00659 -2.98261 D57 1.22631 0.00005 -0.00408 -0.00149 -0.00558 1.22073 D58 1.21005 -0.00002 -0.00364 -0.00207 -0.00571 1.20434 D59 -0.89181 -0.00004 -0.00402 -0.00234 -0.00636 -0.89818 D60 -2.97267 0.00001 -0.00370 -0.00165 -0.00535 -2.97802 D61 0.91170 -0.00006 0.00066 -0.00058 0.00008 0.91178 D62 -1.20635 0.00005 -0.00050 -0.00055 -0.00104 -1.20739 D63 2.97048 -0.00005 -0.00002 -0.00010 -0.00012 2.97036 D64 3.00699 0.00002 -0.00054 -0.00018 -0.00071 3.00628 D65 0.88894 0.00013 -0.00169 -0.00014 -0.00183 0.88711 D66 -1.21741 0.00002 -0.00122 0.00031 -0.00091 -1.21832 D67 -1.17756 0.00003 -0.00023 -0.00079 -0.00102 -1.17858 D68 2.98758 0.00014 -0.00138 -0.00076 -0.00214 2.98544 D69 0.88122 0.00004 -0.00091 -0.00031 -0.00122 0.88001 D70 -0.75051 -0.00011 0.00716 -0.00011 0.00706 -0.74345 D71 -2.84397 -0.00003 0.00774 -0.00019 0.00755 -2.83642 D72 1.34803 -0.00004 0.00716 0.00037 0.00753 1.35556 D73 -2.85389 0.00002 0.00274 -0.00146 0.00127 -2.85262 D74 -0.73814 0.00004 0.00311 -0.00124 0.00188 -0.73626 D75 1.35188 -0.00001 0.00345 -0.00177 0.00168 1.35357 D76 -0.90759 -0.00046 -0.04132 -0.00496 -0.04628 -0.95387 D77 -2.99230 -0.00022 -0.04138 -0.00438 -0.04576 -3.03805 D78 1.22679 -0.00065 -0.04234 -0.00438 -0.04672 1.18007 D79 -3.06246 0.00009 0.00145 -0.00134 0.00010 -3.06236 D80 1.10515 0.00009 0.00140 -0.00144 -0.00005 1.10510 D81 -1.00175 0.00010 0.00189 -0.00227 -0.00038 -1.00213 D82 -0.97693 -0.00002 0.00202 -0.00095 0.00107 -0.97586 D83 -3.09251 -0.00003 0.00198 -0.00105 0.00092 -3.09158 D84 1.08378 -0.00002 0.00247 -0.00187 0.00059 1.08437 D85 1.12263 -0.00000 0.00176 -0.00159 0.00018 1.12281 D86 -0.99294 -0.00001 0.00172 -0.00169 0.00003 -0.99291 D87 -3.09984 -0.00000 0.00221 -0.00251 -0.00030 -3.10014 D88 -3.06548 0.00013 0.00087 0.00111 0.00199 -3.06349 D89 1.08602 0.00005 0.00064 0.00014 0.00079 1.08681 D90 -1.00066 0.00008 0.00060 0.00051 0.00111 -0.99955 D91 0.93341 -0.00002 -0.00404 0.00154 -0.00248 0.93093 D92 3.07686 0.00006 -0.00427 0.00142 -0.00284 3.07402 D93 -1.13763 0.00003 -0.00481 0.00080 -0.00402 -1.14165 D94 3.02803 -0.00005 -0.00398 0.00216 -0.00182 3.02621 D95 -1.11171 0.00003 -0.00421 0.00203 -0.00217 -1.11388 D96 0.95698 0.00000 -0.00475 0.00141 -0.00335 0.95363 D97 -1.13502 0.00008 -0.00502 0.00187 -0.00315 -1.13816 D98 1.00843 0.00016 -0.00525 0.00174 -0.00350 1.00493 D99 3.07713 0.00013 -0.00579 0.00112 -0.00468 3.07245 D100 2.96751 -0.00012 0.00958 -0.00405 0.00555 2.97306 D101 0.86317 -0.00004 0.00851 -0.00387 0.00463 0.86780 D102 -1.22961 -0.00020 0.00961 -0.00310 0.00651 -1.22310 D103 -1.10102 -0.00002 -0.00128 0.00028 -0.00101 -1.10203 D104 3.12999 0.00009 -0.00164 0.00014 -0.00151 3.12849 D105 1.00506 -0.00007 -0.00116 0.00034 -0.00081 1.00425 D106 -0.93467 -0.00007 0.00383 -0.00111 0.00271 -0.93196 D107 -3.06050 -0.00000 0.00363 -0.00110 0.00252 -3.05798 D108 1.11473 -0.00007 0.00406 -0.00101 0.00305 1.11778 D109 -3.02659 0.00008 0.00414 -0.00010 0.00404 -3.02255 D110 1.13076 0.00015 0.00394 -0.00009 0.00385 1.13462 D111 -0.97719 0.00008 0.00438 0.00000 0.00439 -0.97281 D112 1.13493 -0.00003 0.00412 -0.00024 0.00388 1.13881 D113 -0.99090 0.00004 0.00392 -0.00023 0.00369 -0.98721 D114 -3.09886 -0.00004 0.00435 -0.00013 0.00422 -3.09463 D115 -3.12293 0.00028 -0.01124 0.00758 -0.00368 -3.12661 D116 -0.99269 0.00020 -0.01047 0.00707 -0.00338 -0.99607 D117 1.11216 0.00027 -0.01030 0.00763 -0.00267 1.10949 D118 0.99501 0.00005 -0.00100 0.00009 -0.00090 0.99411 D119 3.06796 -0.00002 -0.00020 -0.00036 -0.00055 3.06741 D120 -1.07680 0.00004 -0.00111 -0.00021 -0.00132 -1.07812 D121 3.06481 0.00000 -0.00059 0.00007 -0.00052 3.06429 D122 -1.14543 -0.00007 0.00021 -0.00038 -0.00017 -1.14560 D123 0.99300 -0.00001 -0.00070 -0.00024 -0.00094 0.99206 D124 -1.10435 0.00007 -0.00095 0.00010 -0.00085 -1.10520 D125 0.96859 -0.00000 -0.00015 -0.00034 -0.00050 0.96809 D126 3.10701 0.00006 -0.00106 -0.00020 -0.00126 3.10575 D127 -1.09588 -0.00006 0.00020 0.00147 0.00168 -1.09421 D128 3.10476 0.00001 -0.00009 0.00143 0.00134 3.10610 D129 1.00676 0.00005 -0.00010 0.00129 0.00118 1.00795 D130 3.13463 -0.00001 -0.00162 -0.00182 -0.00343 3.13120 D131 1.04231 -0.00001 -0.00241 -0.00133 -0.00376 1.03855 D132 -1.05902 0.00000 -0.00180 -0.00160 -0.00341 -1.06243 Item Value Threshold Converged? Maximum Force 0.000793 0.002500 YES RMS Force 0.000135 0.001667 YES Maximum Displacement 0.069990 0.010000 NO RMS Displacement 0.010062 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416874 0.000000 3 O 1.399339 2.353337 0.000000 4 C 1.536590 2.400567 2.382254 0.000000 5 C 2.408338 1.446462 2.882345 2.874082 0.000000 6 C 2.375676 2.889776 1.426537 3.703050 3.517051 7 C 2.509390 2.864814 2.900925 1.527295 2.509944 8 O 2.490500 3.690794 2.843055 1.425142 4.193812 9 C 2.919409 2.468499 3.483614 2.509228 1.531590 10 C 3.676436 2.355485 4.231522 4.237535 1.526054 11 C 3.672051 4.218526 2.381254 4.747780 4.494038 12 O 3.768900 4.137012 4.225525 2.423440 3.737257 13 O 3.591686 2.982532 4.523859 2.989872 2.420921 14 O 4.054434 2.737838 4.434031 5.021368 2.427858 15 C 4.901228 5.304354 3.755770 6.132670 5.679170 16 O 4.087658 4.343121 2.847931 4.986431 4.142285 17 C 6.160480 6.589387 4.884399 7.240602 6.750317 18 O 5.145598 5.735283 4.149011 6.392436 6.406988 19 C 5.413116 5.734054 4.105627 6.161962 5.411667 20 C 6.380107 6.634833 5.091063 7.339249 6.464325 21 O 7.268231 7.602980 6.081104 8.460657 7.840190 22 O 6.080910 6.190015 4.903190 6.682311 5.545167 23 O 7.672223 7.988949 6.338350 8.522457 7.745144 24 H 1.101364 1.999779 2.063343 2.192168 3.305860 25 H 2.132075 2.594841 3.306158 1.097947 3.182919 26 H 2.672390 2.074717 2.569051 3.297307 1.098074 27 H 2.701862 3.361556 2.081938 4.061714 4.300303 28 H 2.627924 2.556842 2.083056 4.061840 3.082244 29 H 2.762075 3.277872 2.584053 2.148880 2.811387 30 H 2.775376 4.012812 3.292826 1.962337 4.773589 31 H 3.860000 3.390384 4.149047 3.453232 2.146006 32 H 4.526276 3.318409 4.903923 4.930491 2.155471 33 H 3.978273 2.638064 4.823520 4.349354 2.154363 34 H 3.897305 4.741882 2.538037 4.722076 5.056031 35 H 3.892306 4.546921 4.299487 2.419420 4.395010 36 H 4.040086 3.717346 4.938128 3.075614 3.221561 37 H 3.536252 2.266391 4.030994 4.662453 2.508872 38 H 5.064089 5.175651 4.092607 6.417438 5.507572 39 H 6.342825 6.980625 5.006807 7.274813 7.184336 40 H 6.084719 6.601840 5.104190 7.357659 7.253630 41 H 5.559265 6.121184 4.188716 6.130919 5.877199 42 H 6.525826 6.548782 5.359575 7.589149 6.312066 43 H 8.052716 8.405556 6.808210 9.173435 8.545420 44 H 5.768613 5.902460 4.663360 6.170514 5.134824 45 H 7.980093 8.201922 6.676862 8.750871 7.787395 6 7 8 9 10 6 C 0.000000 7 C 4.237748 0.000000 8 O 4.169842 2.365652 0.000000 9 C 4.528484 1.534137 3.731368 0.000000 10 C 4.538055 3.892771 5.621811 2.566351 0.000000 11 C 1.516714 4.993950 4.970620 5.386921 5.518786 12 O 5.609312 1.426155 2.782835 2.385891 4.933146 13 O 5.553335 2.418840 4.238262 1.419514 2.878472 14 O 4.282104 4.931743 6.343032 3.807019 1.419525 15 C 2.533403 6.478302 6.356667 6.751551 6.465913 16 O 2.382966 4.794538 5.383578 4.972494 5.074351 17 C 3.866413 7.387533 7.344653 7.710659 7.546020 18 O 2.943489 7.029455 6.446465 7.451435 7.242334 19 C 3.683469 5.827299 6.380296 6.087823 6.306862 20 C 4.282163 7.171656 7.568871 7.348066 7.180766 21 O 4.902156 8.688770 8.601863 8.922734 8.476788 22 O 4.669180 6.042416 7.029751 6.099331 6.281734 23 O 5.623671 8.267926 8.629795 8.515885 8.476862 24 H 2.612680 3.476754 2.838034 3.893490 4.350116 25 H 4.492604 2.140497 2.086043 2.718657 4.283982 26 H 3.033960 2.790403 4.409628 2.145776 2.151988 27 H 1.098626 4.907871 4.366759 5.293831 5.250679 28 H 1.096723 4.458378 4.826657 4.367905 3.794723 29 H 3.876846 1.098161 2.602316 2.169120 4.269590 30 H 4.457507 3.205663 0.969575 4.439321 6.117093 31 H 5.124110 2.157863 4.514428 1.103470 2.885722 32 H 5.230718 4.268477 6.270382 2.829313 1.094764 33 H 5.242842 4.138421 5.774000 2.785432 1.097830 34 H 2.139984 5.015347 4.624334 5.700985 6.255372 35 H 5.724257 1.928648 2.261890 3.199256 5.687094 36 H 6.112392 2.399189 4.092409 1.916554 3.830703 37 H 3.797607 4.869031 5.942377 3.948600 1.918830 38 H 2.748985 6.723007 6.859305 6.750037 6.048011 39 H 4.183573 7.456258 7.164744 7.986209 8.144240 40 H 3.854030 7.979613 7.412749 8.353001 7.994663 41 H 3.974946 5.832649 6.102658 6.355770 6.952886 42 H 4.441598 7.386635 8.007264 7.336592 6.804796 43 H 5.713401 9.306898 9.261577 9.565995 9.194598 44 H 4.716695 5.373937 6.507376 5.474855 5.966846 45 H 6.075414 8.329655 8.923485 8.489539 8.455604 11 12 13 14 15 11 C 0.000000 12 O 6.297081 0.000000 13 O 6.598209 2.702809 0.000000 14 O 5.236320 6.125853 4.210780 0.000000 15 C 1.536100 7.808442 7.911559 5.876438 0.000000 16 O 1.431921 6.065382 6.304578 4.897045 2.422682 17 C 2.505006 8.641647 8.977538 7.001359 1.527135 18 O 2.403902 8.321496 8.494104 6.633339 1.419843 19 C 2.379159 6.964051 7.474317 6.139069 2.878060 20 C 2.894166 8.380618 8.689457 6.731206 2.514032 21 O 3.732967 9.981131 10.142593 7.742560 2.373523 22 O 3.590002 7.073659 7.497803 6.221960 4.135942 23 O 4.167031 9.381117 9.893973 8.072192 3.734574 24 H 4.029854 4.596163 4.324255 4.517998 5.038402 25 H 5.685546 2.645683 2.635470 5.141953 6.996533 26 H 3.708207 4.102012 3.346589 2.669281 4.903989 27 H 2.145505 6.219032 6.161036 4.894153 2.694253 28 H 2.148456 5.880435 5.330105 3.310819 2.846944 29 H 4.323601 2.082710 3.359532 5.157037 5.847541 30 H 5.370394 3.565234 4.759677 6.743146 6.635957 31 H 5.744703 2.704385 2.076717 4.151994 7.106642 32 H 5.997329 5.175878 3.212947 2.028971 6.950229 33 H 6.373031 4.986004 2.523160 2.091623 7.335832 34 H 1.101620 6.186057 6.918326 6.139539 2.160514 35 H 6.382528 0.973046 3.492453 6.793645 7.892653 36 H 7.095554 2.139519 0.974363 5.169842 8.484383 37 H 4.937649 6.115063 4.299501 0.971262 5.534429 38 H 2.160601 8.111780 7.851544 5.261924 1.101928 39 H 2.763245 8.617431 9.269065 7.736384 2.143972 40 H 3.227938 9.280338 9.398549 7.274803 1.926855 41 H 2.616108 6.850209 7.747375 6.920311 3.255768 42 H 3.286805 8.652867 8.630660 6.208957 2.785841 43 H 4.429107 10.556056 10.834231 8.499254 3.214443 44 H 3.813870 6.299373 6.880824 6.125913 4.662533 45 H 4.675155 9.389767 9.881712 8.117595 4.436175 16 17 18 19 20 16 O 0.000000 17 C 2.845662 0.000000 18 O 3.653760 2.425051 0.000000 19 C 1.420489 2.486969 4.147642 0.000000 20 C 2.419067 1.522634 3.764002 1.528853 0.000000 21 O 4.122880 1.423139 2.829728 3.763781 2.445584 22 O 2.293130 3.694042 5.475700 1.395740 2.358265 23 O 3.679987 2.371868 4.789323 2.449707 1.421684 24 H 4.740181 6.413699 4.991050 6.068316 6.864141 25 H 5.946075 8.189535 7.183532 7.176733 8.315799 26 H 3.138965 5.837700 5.797685 4.356098 5.432951 27 H 3.330311 4.141876 2.538505 4.505727 4.886066 28 H 2.561083 4.192816 3.450160 3.934416 4.425202 29 H 4.000360 6.594957 6.501633 4.890821 6.298402 30 H 5.981711 7.709679 6.524827 7.017939 8.098280 31 H 5.065634 7.896908 7.964054 6.007239 7.325844 32 H 5.304155 7.868709 7.876326 6.381832 7.295928 33 H 6.055365 8.497540 7.986744 7.326149 8.215905 34 H 2.084223 2.766291 2.623246 2.628736 3.276366 35 H 6.318010 8.716948 8.273920 7.176727 8.579246 36 H 6.815729 9.500831 9.031207 7.913603 9.210828 37 H 4.870241 6.799747 6.110826 6.202604 6.742287 38 H 2.683179 2.142126 2.082721 3.280398 2.775163 39 H 3.255315 1.102243 2.623013 2.745745 2.142280 40 H 4.330822 2.477034 0.972125 4.628975 3.929691 41 H 2.066780 2.754366 4.280617 1.105602 2.169498 42 H 2.659448 2.156193 4.115437 2.135035 1.100200 43 H 4.643949 1.938936 3.704374 3.997955 2.570838 44 H 2.484936 4.403993 5.943379 1.930184 3.210256 45 H 3.907124 3.212718 5.604376 2.593642 1.939041 21 22 23 24 25 21 O 0.000000 22 O 4.793824 0.000000 23 O 2.868953 2.868275 0.000000 24 H 7.398290 6.883701 8.175410 0.000000 25 H 9.355001 7.659274 9.539394 2.462144 0.000000 26 H 6.962705 4.450988 6.685030 3.637916 3.890458 27 H 4.994130 5.617418 6.185703 2.470783 4.731569 28 H 5.083854 4.714401 5.835322 2.913347 4.707050 29 H 7.946570 5.095780 7.315069 3.791211 3.045992 30 H 8.890819 7.777950 9.183883 2.737400 2.264237 31 H 9.130594 5.771931 8.395331 4.892777 3.756007 32 H 8.813257 6.114642 8.503435 5.312329 5.042268 33 H 9.418314 7.340606 9.529008 4.511136 4.113689 34 H 4.068710 3.907340 4.308119 4.223306 5.729144 35 H 10.066430 7.421679 9.543603 4.583324 2.683766 36 H 10.725434 7.926849 10.358154 4.760181 2.668143 37 H 7.513217 6.495944 8.133586 3.804863 4.742878 38 H 2.578161 4.306770 4.073027 5.199218 7.191248 39 H 2.076309 4.024582 2.573786 6.577641 8.270970 40 H 2.360373 5.923517 4.788191 5.898189 8.134029 41 H 4.104282 2.070902 2.687249 6.191054 7.200729 42 H 2.677464 2.555239 2.088078 7.014882 8.494256 43 H 0.970862 4.887861 2.473216 8.242496 10.108283 44 H 5.610932 0.970872 3.731601 6.665842 7.144083 45 H 3.742186 2.500282 0.971140 8.585619 9.763979 26 27 28 29 30 26 H 0.000000 27 H 3.997815 0.000000 28 H 2.620613 1.788459 0.000000 29 H 2.645279 4.665297 4.214059 0.000000 30 H 5.076819 4.417713 5.140542 3.537761 0.000000 31 H 2.388468 6.011490 4.922896 2.428247 5.318853 32 H 2.473513 6.059068 4.490841 4.533550 6.870839 33 H 3.058251 5.821505 4.555191 4.753063 6.171259 34 H 4.320485 2.528442 3.046667 4.262139 5.006982 35 H 4.710534 6.216093 6.154602 2.410562 2.985242 36 H 4.035999 6.698504 6.028058 3.394936 4.629257 37 H 2.848059 4.236887 2.849099 5.144915 6.224741 38 H 4.759536 2.967886 2.619928 6.183601 7.144788 39 H 6.290351 4.377813 4.747158 6.608330 7.508010 40 H 6.617039 3.444162 4.232242 7.433818 7.471271 41 H 4.878087 4.696258 4.483753 4.822332 6.733461 42 H 5.292766 5.084963 4.309932 6.597716 8.540414 43 H 7.612560 5.869573 5.919096 8.495560 9.593827 44 H 4.075966 5.726397 4.810379 4.400754 7.322468 45 H 6.698561 6.758137 6.201446 7.356812 9.553896 31 32 33 34 35 31 H 0.000000 32 H 2.716085 0.000000 33 H 3.253270 1.777202 0.000000 34 H 6.068010 6.736319 7.052509 0.000000 35 H 3.616914 6.025120 5.734589 6.119143 0.000000 36 H 2.395904 4.080160 3.484761 7.283321 2.907799 37 H 4.514895 2.810472 2.349689 5.815022 6.675818 38 H 7.087738 6.513084 6.932891 3.066327 8.306344 39 H 8.188275 8.489793 9.063901 2.566847 8.581608 40 H 8.835257 8.601205 8.757648 3.461718 9.240788 41 H 6.304936 7.072827 7.916531 2.378679 6.929898 42 H 7.284636 6.865822 7.861223 3.947528 8.954634 43 H 9.692942 9.452999 10.171347 4.654234 10.637452 44 H 5.062982 5.748818 6.984984 4.021572 6.669131 45 H 8.244809 8.357217 9.531334 4.865231 9.620357 36 37 38 39 40 36 H 0.000000 37 H 5.238966 0.000000 38 H 8.524328 4.955579 0.000000 39 H 9.697587 7.496126 3.045836 0.000000 40 H 9.962612 6.768559 2.363073 2.733175 0.000000 41 H 8.070538 6.916627 3.938565 2.551364 4.799343 42 H 9.241137 6.294766 2.593207 3.056562 4.220356 43 H 11.389372 8.335391 3.462940 2.323042 3.222532 44 H 7.232259 6.436860 4.891608 4.616833 6.503338 45 H 10.335099 8.292003 4.665979 3.462259 5.663284 41 42 43 44 45 41 H 0.000000 42 H 3.058925 0.000000 43 H 4.254176 2.888671 0.000000 44 H 2.300002 3.458562 5.752320 0.000000 45 H 2.925086 2.322042 3.347000 3.359293 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952467 -1.105744 -0.885153 2 8 0 2.315313 0.159323 -1.410015 3 8 0 0.705398 -1.106204 -0.250355 4 6 0 3.016084 -1.538109 0.136066 5 6 0 2.406521 1.214096 -0.424424 6 6 0 -0.393132 -0.801901 -1.108051 7 6 0 3.108665 -0.508667 1.260480 8 8 0 2.758746 -2.793884 0.758833 9 6 0 3.412284 0.878981 0.680975 10 6 0 2.753123 2.466340 -1.224795 11 6 0 -1.644880 -0.723398 -0.255183 12 8 0 4.174599 -0.841673 2.147502 13 8 0 4.734517 0.908411 0.165363 14 8 0 1.776416 2.717251 -2.223864 15 6 0 -2.920833 -0.632054 -1.105597 16 8 0 -1.539728 0.441928 0.570261 17 6 0 -4.133404 -0.442514 -0.196813 18 8 0 -3.047070 -1.822493 -1.869059 19 6 0 -2.613383 0.569374 1.491569 20 6 0 -3.934232 0.740454 0.740914 21 8 0 -5.266345 -0.274182 -1.041463 22 8 0 -2.418878 1.717595 2.260885 23 8 0 -5.051041 0.775298 1.619952 24 1 0 1.942566 -1.773867 -1.760662 25 1 0 3.978033 -1.553635 -0.392991 26 1 0 1.418979 1.344907 0.037544 27 1 0 -0.519241 -1.590007 -1.863012 28 1 0 -0.233363 0.157835 -1.614195 29 1 0 2.152044 -0.487087 1.799338 30 1 0 2.937626 -3.498790 0.117595 31 1 0 3.299609 1.629261 1.482242 32 1 0 2.759043 3.336211 -0.560117 33 1 0 3.756615 2.355128 -1.655915 34 1 0 -1.699215 -1.626791 0.372905 35 1 0 4.113891 -1.804340 2.275583 36 1 0 5.271153 0.435813 0.827222 37 1 0 1.723115 1.896234 -2.740041 38 1 0 -2.847412 0.248006 -1.764650 39 1 0 -4.251076 -1.352811 0.413476 40 1 0 -3.933927 -1.789740 -2.265844 41 1 0 -2.656823 -0.335154 2.125839 42 1 0 -3.862663 1.667781 0.153221 43 1 0 -6.030779 -0.140541 -0.458064 44 1 0 -1.597786 1.603491 2.766236 45 1 0 -4.911472 1.525976 2.220047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4150462 0.1252303 0.1230618 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2273.1693452227 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88459265 A.U. after 10 cycles Convg = 0.4962D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000478681 RMS 0.000127229 Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 8.84D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00246 0.00267 0.00349 0.00450 0.00547 Eigenvalues --- 0.00560 0.00612 0.00669 0.00790 0.00872 Eigenvalues --- 0.00999 0.01214 0.01290 0.01319 0.01348 Eigenvalues --- 0.01361 0.01384 0.01989 0.02828 0.02933 Eigenvalues --- 0.03213 0.03307 0.04270 0.04444 0.04639 Eigenvalues --- 0.04748 0.04792 0.04857 0.04886 0.04955 Eigenvalues --- 0.05199 0.05206 0.05323 0.05473 0.05573 Eigenvalues --- 0.05641 0.05859 0.05919 0.05960 0.06156 Eigenvalues --- 0.06346 0.06500 0.06686 0.06738 0.06961 Eigenvalues --- 0.07032 0.07395 0.07793 0.07881 0.08466 Eigenvalues --- 0.09039 0.09308 0.09815 0.11035 0.11300 Eigenvalues --- 0.11690 0.11754 0.12544 0.13462 0.13937 Eigenvalues --- 0.14308 0.14518 0.15871 0.15976 0.15994 Eigenvalues --- 0.16101 0.16270 0.16349 0.16604 0.16983 Eigenvalues --- 0.17258 0.17456 0.17798 0.18386 0.19022 Eigenvalues --- 0.19084 0.19383 0.20031 0.20689 0.21244 Eigenvalues --- 0.22123 0.24798 0.25860 0.26586 0.26714 Eigenvalues --- 0.26892 0.27148 0.27212 0.27899 0.28152 Eigenvalues --- 0.29061 0.29441 0.30666 0.33951 0.34172 Eigenvalues --- 0.34197 0.34241 0.34288 0.34321 0.34354 Eigenvalues --- 0.34376 0.34387 0.34393 0.34431 0.34617 Eigenvalues --- 0.34777 0.35263 0.37638 0.37721 0.37980 Eigenvalues --- 0.39482 0.40097 0.40429 0.41112 0.41320 Eigenvalues --- 0.41481 0.41661 0.42418 0.43596 0.44416 Eigenvalues --- 0.48311 0.50967 0.51244 0.51322 0.51392 Eigenvalues --- 0.51447 0.51477 0.51876 0.659141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.493 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.49579 -0.48105 0.02001 -0.02560 0.04101 DIIS coeff's: -0.02475 0.02981 -0.04081 0.04112 0.00291 DIIS coeff's: -0.05845 Cosine: 0.574 > 0.500 Length: 2.816 GDIIS step was calculated using 11 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00877904 RMS(Int)= 0.00010352 Iteration 2 RMS(Cart)= 0.00010680 RMS(Int)= 0.00001509 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001509 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67750 -0.00026 0.00022 -0.00029 -0.00009 2.67742 R2 2.64437 -0.00011 -0.00001 -0.00025 -0.00026 2.64410 R3 2.90373 0.00015 0.00047 0.00014 0.00061 2.90435 R4 2.08128 0.00019 0.00019 0.00009 0.00029 2.08156 R5 2.73342 -0.00007 0.00011 -0.00001 0.00010 2.73352 R6 2.69577 -0.00012 -0.00019 -0.00011 -0.00030 2.69547 R7 2.88617 -0.00029 -0.00076 -0.00001 -0.00077 2.88540 R8 2.69313 0.00005 -0.00050 -0.00009 -0.00059 2.69254 R9 2.07482 -0.00004 0.00007 0.00006 0.00013 2.07495 R10 2.89429 -0.00028 -0.00039 -0.00001 -0.00041 2.89388 R11 2.88382 -0.00013 0.00014 -0.00011 0.00003 2.88385 R12 2.07506 -0.00008 -0.00023 -0.00000 -0.00023 2.07483 R13 2.86617 -0.00007 0.00025 -0.00032 -0.00007 2.86610 R14 2.07610 -0.00002 0.00001 -0.00001 -0.00000 2.07610 R15 2.07251 0.00005 0.00019 -0.00001 0.00018 2.07269 R16 2.89910 0.00000 0.00031 0.00002 0.00034 2.89944 R17 2.69504 0.00002 -0.00024 0.00008 -0.00015 2.69489 R18 2.07522 0.00003 0.00004 -0.00006 -0.00001 2.07521 R19 1.83223 -0.00023 0.00002 -0.00008 -0.00006 1.83217 R20 2.68249 0.00008 0.00005 0.00000 0.00005 2.68255 R21 2.08526 0.00002 -0.00002 0.00000 -0.00002 2.08524 R22 2.68251 0.00014 -0.00041 0.00001 -0.00039 2.68212 R23 2.06880 0.00005 -0.00036 -0.00003 -0.00039 2.06841 R24 2.07460 -0.00001 -0.00000 0.00020 0.00019 2.07479 R25 2.90281 0.00017 0.00029 0.00009 0.00038 2.90319 R26 2.70594 -0.00042 -0.00039 0.00021 -0.00015 2.70579 R27 2.08176 0.00008 -0.00005 0.00005 -0.00000 2.08176 R28 1.83879 -0.00022 -0.00030 0.00003 -0.00027 1.83852 R29 1.84128 -0.00028 -0.00023 0.00005 -0.00019 1.84109 R30 1.83542 -0.00005 -0.00000 0.00044 0.00044 1.83586 R31 2.88587 0.00001 0.00001 0.00007 0.00006 2.88593 R32 2.68311 -0.00030 -0.00034 -0.00011 -0.00045 2.68267 R33 2.08234 0.00017 0.00010 0.00001 0.00011 2.08245 R34 2.68433 -0.00034 -0.00010 0.00002 -0.00007 2.68426 R35 2.87736 -0.00008 -0.00004 -0.00027 -0.00033 2.87703 R36 2.68934 -0.00028 -0.00052 -0.00018 -0.00070 2.68865 R37 2.08294 0.00030 0.00020 0.00023 0.00043 2.08337 R38 1.83705 0.00008 0.00006 0.00003 0.00009 1.83714 R39 2.88911 -0.00021 -0.00044 0.00025 -0.00018 2.88893 R40 2.63757 -0.00014 -0.00029 -0.00012 -0.00041 2.63716 R41 2.08928 0.00014 0.00011 0.00005 0.00016 2.08944 R42 2.68659 0.00000 0.00013 -0.00006 0.00007 2.68666 R43 2.07908 -0.00003 -0.00002 -0.00002 -0.00004 2.07903 R44 1.83466 0.00033 0.00008 0.00027 0.00035 1.83501 R45 1.83468 -0.00010 -0.00006 -0.00000 -0.00006 1.83462 R46 1.83519 -0.00011 -0.00007 -0.00001 -0.00008 1.83511 A1 1.97856 -0.00003 0.00007 -0.00044 -0.00037 1.97819 A2 1.89670 0.00000 0.00021 0.00007 0.00027 1.89696 A3 1.82293 -0.00004 -0.00003 0.00019 0.00017 1.82310 A4 1.89156 -0.00005 -0.00027 -0.00014 -0.00041 1.89114 A5 1.93093 -0.00001 -0.00045 0.00023 -0.00023 1.93071 A6 1.94318 0.00014 0.00051 0.00012 0.00063 1.94382 A7 1.99854 -0.00007 -0.00054 0.00006 -0.00052 1.99802 A8 1.99704 0.00014 0.00038 0.00012 0.00051 1.99755 A9 1.91940 0.00007 -0.00034 0.00018 -0.00017 1.91923 A10 1.99695 0.00017 0.00012 0.00022 0.00031 1.99726 A11 1.86522 -0.00012 0.00041 -0.00019 0.00022 1.86544 A12 1.85788 -0.00026 -0.00080 -0.00040 -0.00117 1.85671 A13 1.88722 0.00001 -0.00011 -0.00004 -0.00014 1.88709 A14 1.93511 0.00013 0.00071 0.00023 0.00093 1.93604 A15 1.95371 0.00005 -0.00033 0.00028 -0.00007 1.95365 A16 1.82898 -0.00002 -0.00044 -0.00040 -0.00083 1.82815 A17 1.89317 -0.00001 -0.00024 0.00016 -0.00006 1.89311 A18 1.99207 0.00005 0.00030 0.00044 0.00073 1.99281 A19 1.88915 -0.00006 0.00057 -0.00019 0.00036 1.88951 A20 1.90409 -0.00001 0.00014 -0.00030 -0.00020 1.90389 A21 1.88440 -0.00030 -0.00031 -0.00054 -0.00086 1.88355 A22 1.92681 0.00009 0.00008 0.00022 0.00029 1.92709 A23 1.93047 0.00012 0.00028 0.00017 0.00045 1.93091 A24 1.90584 0.00017 0.00099 0.00005 0.00104 1.90688 A25 1.91181 0.00005 -0.00068 0.00040 -0.00028 1.91153 A26 1.90428 -0.00013 -0.00033 -0.00030 -0.00062 1.90366 A27 1.92151 -0.00012 -0.00021 0.00005 -0.00016 1.92135 A28 1.92391 0.00023 0.00076 -0.00020 0.00057 1.92448 A29 1.89831 -0.00007 -0.00046 -0.00001 -0.00048 1.89784 A30 1.87363 -0.00013 -0.00074 -0.00014 -0.00089 1.87274 A31 1.91769 0.00004 0.00004 0.00016 0.00021 1.91790 A32 1.92888 0.00006 0.00060 0.00014 0.00075 1.92963 A33 1.89474 0.00015 0.00006 0.00035 0.00041 1.89515 A34 1.91832 0.00012 0.00043 0.00018 0.00059 1.91892 A35 1.92302 -0.00022 -0.00087 0.00019 -0.00068 1.92234 A36 1.88415 0.00001 0.00059 -0.00026 0.00035 1.88450 A37 1.91804 0.00003 -0.00013 -0.00016 -0.00029 1.91775 A38 1.89706 -0.00015 -0.00077 0.00000 -0.00077 1.89629 A39 1.92279 0.00021 0.00075 0.00005 0.00081 1.92360 A40 1.93681 -0.00048 0.00099 -0.00082 0.00016 1.93697 A41 1.91220 0.00016 0.00054 0.00093 0.00147 1.91367 A42 1.90757 -0.00009 0.00064 -0.00092 -0.00029 1.90728 A43 1.86563 0.00016 -0.00231 0.00060 -0.00170 1.86393 A44 1.95029 0.00031 0.00002 0.00013 0.00013 1.95042 A45 1.89017 -0.00005 0.00010 0.00017 0.00026 1.89043 A46 1.95768 0.00008 0.00041 0.00063 0.00106 1.95874 A47 1.88144 -0.00023 -0.00104 -0.00013 -0.00116 1.88028 A48 1.89533 0.00011 0.00049 -0.00019 0.00030 1.89563 A49 1.90895 0.00006 0.00021 -0.00059 -0.00043 1.90852 A50 1.90016 -0.00008 -0.00036 0.00034 -0.00001 1.90015 A51 1.92020 0.00006 0.00029 -0.00007 0.00023 1.92043 A52 1.84029 0.00041 0.00109 0.00023 0.00132 1.84162 A53 1.82991 0.00000 0.00041 -0.00034 0.00007 1.82998 A54 1.83629 0.00016 -0.00152 -0.00033 -0.00186 1.83443 A55 1.91503 -0.00012 -0.00101 -0.00058 -0.00165 1.91337 A56 1.89830 -0.00002 -0.00037 0.00094 0.00062 1.89892 A57 1.89997 -0.00013 -0.00046 -0.00030 -0.00075 1.89922 A58 1.93206 0.00007 0.00093 -0.00059 0.00035 1.93240 A59 1.88567 0.00015 0.00051 0.00022 0.00072 1.88639 A60 1.93258 0.00004 0.00041 0.00028 0.00066 1.93324 A61 1.97294 0.00001 0.00048 -0.00028 0.00018 1.97312 A62 1.93805 -0.00016 -0.00065 -0.00050 -0.00123 1.93683 A63 1.86878 -0.00006 0.00015 0.00036 0.00052 1.86930 A64 1.88783 0.00012 0.00003 0.00006 0.00008 1.88792 A65 1.95817 0.00017 0.00041 0.00044 0.00092 1.95909 A66 1.89084 -0.00006 -0.00031 0.00004 -0.00027 1.89057 A67 1.91911 0.00000 0.00040 -0.00042 -0.00005 1.91906 A68 1.84661 -0.00007 0.00057 -0.00009 0.00048 1.84710 A69 1.92260 0.00001 -0.00074 -0.00009 -0.00086 1.92173 A70 1.90284 -0.00001 0.00007 0.00002 0.00011 1.90294 A71 1.90538 0.00003 0.00021 -0.00017 0.00004 1.90543 A72 1.87441 -0.00013 0.00005 -0.00005 0.00002 1.87442 A73 1.91695 -0.00007 -0.00009 -0.00006 -0.00015 1.91679 A74 1.94154 0.00017 0.00049 0.00035 0.00084 1.94238 A75 1.90546 0.00009 -0.00016 -0.00053 -0.00077 1.90470 A76 1.87242 -0.00008 -0.00086 0.00037 -0.00046 1.87196 A77 1.91175 -0.00003 0.00025 0.00017 0.00044 1.91218 A78 1.95825 -0.00009 0.00046 0.00019 0.00067 1.95892 A79 1.87590 -0.00003 0.00002 -0.00019 -0.00015 1.87574 A80 1.93984 0.00013 0.00030 -0.00003 0.00026 1.94010 A81 1.86132 -0.00017 0.00008 -0.00067 -0.00059 1.86073 A82 1.88396 0.00023 0.00022 0.00034 0.00055 1.88452 A83 1.86306 0.00012 0.00058 -0.00008 0.00050 1.86356 D1 1.04786 -0.00005 -0.00082 -0.00020 -0.00102 1.04684 D2 -1.05640 0.00003 -0.00067 0.00023 -0.00044 -1.05684 D3 -3.13202 -0.00010 -0.00135 -0.00004 -0.00139 -3.13341 D4 1.09894 0.00011 0.00451 0.00073 0.00525 1.10419 D5 -3.07708 0.00005 0.00463 0.00043 0.00506 -3.07202 D6 -0.94203 0.00019 0.00481 0.00062 0.00543 -0.93660 D7 1.03576 0.00009 0.00064 -0.00009 0.00055 1.03631 D8 3.12539 -0.00008 -0.00055 -0.00032 -0.00088 3.12451 D9 -1.00874 0.00011 0.00071 -0.00003 0.00068 -1.00806 D10 -1.12144 0.00015 0.00059 0.00051 0.00110 -1.12034 D11 0.96819 -0.00002 -0.00060 0.00028 -0.00033 0.96786 D12 3.11724 0.00017 0.00066 0.00057 0.00123 3.11847 D13 3.03418 0.00011 0.00101 0.00025 0.00126 3.03544 D14 -1.15937 -0.00006 -0.00017 0.00001 -0.00017 -1.15954 D15 0.98968 0.00013 0.00109 0.00031 0.00139 0.99107 D16 1.00910 -0.00001 0.00035 -0.00039 -0.00007 1.00904 D17 -3.10608 0.00007 0.00020 0.00004 0.00024 -3.10583 D18 -1.07415 0.00003 0.00001 -0.00043 -0.00043 -1.07458 D19 -3.05703 0.00006 -0.00593 -0.00247 -0.00839 -3.06542 D20 1.14397 -0.00002 -0.00696 -0.00234 -0.00930 1.13467 D21 -0.96543 0.00001 -0.00679 -0.00222 -0.00900 -0.97443 D22 -0.98779 0.00010 0.00006 0.00039 0.00045 -0.98734 D23 -3.05158 0.00019 0.00064 0.00065 0.00129 -3.05030 D24 1.11429 0.00003 -0.00031 0.00061 0.00031 1.11459 D25 3.12308 0.00001 0.00067 0.00026 0.00092 3.12400 D26 1.05928 0.00011 0.00125 0.00053 0.00176 1.06104 D27 -1.05804 -0.00006 0.00030 0.00048 0.00078 -1.05726 D28 1.04295 -0.00001 0.00031 0.00023 0.00054 1.04349 D29 -1.02085 0.00009 0.00089 0.00050 0.00137 -1.01947 D30 -3.13816 -0.00008 -0.00006 0.00045 0.00039 -3.13777 D31 1.29044 -0.00010 -0.01409 -0.00083 -0.01491 1.27553 D32 -2.86902 -0.00009 -0.01503 -0.00075 -0.01577 -2.88479 D33 -0.82042 -0.00016 -0.01521 -0.00090 -0.01613 -0.83655 D34 -0.90029 0.00001 -0.00040 0.00059 0.00019 -0.90010 D35 1.21590 -0.00001 -0.00085 0.00063 -0.00022 1.21568 D36 -2.96686 0.00012 -0.00005 0.00064 0.00058 -2.96627 D37 -2.97418 -0.00003 0.00020 0.00060 0.00081 -2.97337 D38 -0.85799 -0.00006 -0.00025 0.00064 0.00039 -0.85759 D39 1.24244 0.00007 0.00055 0.00065 0.00119 1.24364 D40 1.18532 -0.00001 -0.00051 0.00083 0.00031 1.18564 D41 -2.98167 -0.00003 -0.00096 0.00088 -0.00010 -2.98177 D42 -0.88124 0.00010 -0.00017 0.00089 0.00070 -0.88054 D43 1.00310 -0.00001 -0.00459 0.00029 -0.00429 0.99881 D44 3.05916 -0.00001 -0.00649 0.00111 -0.00537 3.05379 D45 -1.15549 -0.00002 -0.00569 0.00132 -0.00436 -1.15985 D46 -3.13671 0.00007 -0.00513 0.00062 -0.00451 -3.14122 D47 -1.08065 0.00007 -0.00702 0.00144 -0.00560 -1.08624 D48 0.98788 0.00006 -0.00622 0.00165 -0.00458 0.98330 D49 -1.02128 0.00002 -0.00416 0.00045 -0.00370 -1.02498 D50 1.03478 0.00002 -0.00605 0.00127 -0.00479 1.03000 D51 3.10331 0.00001 -0.00525 0.00148 -0.00377 3.09954 D52 -2.97552 -0.00001 -0.00135 0.00465 0.00329 -2.97223 D53 1.20515 0.00002 -0.00115 0.00509 0.00394 1.20909 D54 -0.87470 0.00002 -0.00119 0.00536 0.00415 -0.87055 D55 -0.88009 0.00003 -0.00091 0.00464 0.00373 -0.87636 D56 -2.98261 0.00006 -0.00071 0.00508 0.00438 -2.97823 D57 1.22073 0.00006 -0.00075 0.00534 0.00459 1.22532 D58 1.20434 0.00000 -0.00111 0.00454 0.00343 1.20777 D59 -0.89818 0.00003 -0.00091 0.00498 0.00408 -0.89410 D60 -2.97802 0.00003 -0.00095 0.00525 0.00429 -2.97373 D61 0.91178 -0.00007 0.00033 -0.00064 -0.00032 0.91146 D62 -1.20739 0.00010 0.00122 -0.00090 0.00032 -1.20707 D63 2.97036 -0.00008 0.00086 -0.00086 -0.00001 2.97035 D64 3.00628 0.00006 0.00069 -0.00094 -0.00026 3.00603 D65 0.88711 0.00023 0.00159 -0.00120 0.00039 0.88750 D66 -1.21832 0.00005 0.00122 -0.00116 0.00005 -1.21826 D67 -1.17858 0.00007 0.00100 -0.00076 0.00023 -1.17834 D68 2.98544 0.00024 0.00189 -0.00101 0.00088 2.98632 D69 0.88001 0.00006 0.00152 -0.00098 0.00055 0.88055 D70 -0.74345 -0.00017 -0.00384 0.00237 -0.00148 -0.74492 D71 -2.83642 -0.00008 -0.00359 0.00251 -0.00108 -2.83750 D72 1.35556 -0.00008 -0.00354 0.00232 -0.00121 1.35435 D73 -2.85262 0.00001 -0.00024 -0.00038 -0.00061 -2.85323 D74 -0.73626 0.00004 -0.00037 -0.00013 -0.00050 -0.73676 D75 1.35357 0.00001 -0.00092 -0.00020 -0.00113 1.35244 D76 -0.95387 -0.00005 0.04323 -0.00126 0.04197 -0.91190 D77 -3.03805 -0.00007 0.04342 -0.00229 0.04113 -2.99692 D78 1.18007 -0.00028 0.04475 -0.00294 0.04180 1.22187 D79 -3.06236 0.00012 0.00027 -0.00148 -0.00121 -3.06357 D80 1.10510 0.00012 -0.00002 -0.00098 -0.00100 1.10410 D81 -1.00213 0.00015 -0.00001 -0.00172 -0.00173 -1.00386 D82 -0.97586 -0.00008 -0.00064 -0.00164 -0.00227 -0.97813 D83 -3.09158 -0.00008 -0.00092 -0.00115 -0.00207 -3.09365 D84 1.08437 -0.00004 -0.00091 -0.00188 -0.00279 1.08158 D85 1.12281 -0.00002 -0.00037 -0.00187 -0.00225 1.12056 D86 -0.99291 -0.00001 -0.00066 -0.00138 -0.00205 -0.99496 D87 -3.10014 0.00002 -0.00065 -0.00211 -0.00277 -3.10291 D88 -3.06349 0.00006 -0.00020 0.00107 0.00085 -3.06264 D89 1.08681 0.00007 -0.00019 0.00074 0.00053 1.08735 D90 -0.99955 0.00009 -0.00005 0.00073 0.00066 -0.99889 D91 0.93093 -0.00003 0.00215 0.00217 0.00428 0.93521 D92 3.07402 0.00004 0.00239 0.00264 0.00500 3.07902 D93 -1.14165 0.00007 0.00290 0.00237 0.00527 -1.13638 D94 3.02621 -0.00008 0.00164 0.00259 0.00420 3.03041 D95 -1.11388 -0.00001 0.00189 0.00306 0.00492 -1.10896 D96 0.95363 0.00002 0.00240 0.00280 0.00519 0.95883 D97 -1.13816 0.00011 0.00297 0.00272 0.00569 -1.13247 D98 1.00493 0.00018 0.00322 0.00319 0.00641 1.01134 D99 3.07245 0.00021 0.00373 0.00293 0.00668 3.07913 D100 2.97306 -0.00014 -0.00732 -0.00132 -0.00867 2.96439 D101 0.86780 -0.00002 -0.00642 -0.00084 -0.00723 0.86057 D102 -1.22310 -0.00027 -0.00787 -0.00092 -0.00879 -1.23189 D103 -1.10203 -0.00002 0.00034 -0.00032 0.00004 -1.10199 D104 3.12849 0.00013 0.00068 -0.00023 0.00046 3.12894 D105 1.00425 -0.00009 -0.00010 -0.00056 -0.00066 1.00358 D106 -0.93196 -0.00007 -0.00296 -0.00151 -0.00446 -0.93642 D107 -3.05798 0.00003 -0.00289 -0.00166 -0.00455 -3.06253 D108 1.11778 -0.00007 -0.00289 -0.00195 -0.00484 1.11294 D109 -3.02255 0.00001 -0.00298 -0.00192 -0.00490 -3.02745 D110 1.13462 0.00011 -0.00292 -0.00207 -0.00499 1.12963 D111 -0.97281 0.00001 -0.00291 -0.00236 -0.00528 -0.97809 D112 1.13881 -0.00006 -0.00354 -0.00171 -0.00525 1.13356 D113 -0.98721 0.00004 -0.00348 -0.00186 -0.00534 -0.99255 D114 -3.09463 -0.00006 -0.00347 -0.00215 -0.00563 -3.10026 D115 -3.12661 0.00033 0.01776 0.00350 0.02130 -3.10531 D116 -0.99607 0.00020 0.01733 0.00339 0.02069 -0.97537 D117 1.10949 0.00023 0.01750 0.00345 0.02093 1.13042 D118 0.99411 0.00008 0.00126 0.00066 0.00190 0.99601 D119 3.06741 -0.00001 0.00036 0.00090 0.00124 3.06865 D120 -1.07812 0.00008 0.00103 0.00086 0.00188 -1.07623 D121 3.06429 -0.00000 0.00095 0.00061 0.00156 3.06585 D122 -1.14560 -0.00009 0.00005 0.00085 0.00090 -1.14470 D123 0.99206 -0.00000 0.00073 0.00081 0.00154 0.99360 D124 -1.10520 0.00008 0.00152 0.00097 0.00249 -1.10271 D125 0.96809 -0.00001 0.00062 0.00121 0.00183 0.96992 D126 3.10575 0.00008 0.00130 0.00117 0.00248 3.10823 D127 -1.09421 -0.00007 -0.00061 0.00135 0.00073 -1.09348 D128 3.10610 -0.00001 0.00021 0.00147 0.00169 3.10779 D129 1.00795 0.00006 0.00001 0.00137 0.00138 1.00933 D130 3.13120 0.00002 0.00148 -0.00151 -0.00005 3.13115 D131 1.03855 0.00001 0.00197 -0.00121 0.00079 1.03935 D132 -1.06243 0.00001 0.00143 -0.00108 0.00035 -1.06208 Item Value Threshold Converged? Maximum Force 0.000479 0.002500 YES RMS Force 0.000127 0.001667 YES Maximum Displacement 0.040249 0.010000 NO RMS Displacement 0.008772 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416827 0.000000 3 O 1.399199 2.352892 0.000000 4 C 1.536913 2.401027 2.382058 0.000000 5 C 2.407942 1.446517 2.880818 2.874271 0.000000 6 C 2.375813 2.892398 1.426380 3.702893 3.520128 7 C 2.509171 2.865264 2.899636 1.526887 2.510435 8 O 2.490771 3.690996 2.842822 1.424832 4.193276 9 C 2.918658 2.468307 3.481515 2.508903 1.531374 10 C 3.675660 2.354787 4.229883 4.237546 1.526068 11 C 3.671796 4.223246 2.380358 4.746478 4.501364 12 O 3.768996 4.136977 4.224937 2.423516 3.736898 13 O 3.590528 2.981529 4.521756 2.989151 2.420193 14 O 4.051544 2.734550 4.432106 5.019457 2.427833 15 C 4.901818 5.311968 3.755566 6.131598 5.690509 16 O 4.090866 4.350782 2.848128 4.990701 4.153620 17 C 6.159400 6.596606 4.882013 7.237034 6.762087 18 O 5.143160 5.739111 4.148369 6.387326 6.414142 19 C 5.414893 5.741079 4.104785 6.163961 5.422667 20 C 6.381399 6.643385 5.089704 7.340184 6.478074 21 O 7.269222 7.614426 6.080136 8.458537 7.857151 22 O 6.084838 6.198483 4.903115 6.688483 5.558167 23 O 7.673526 7.997307 6.337501 8.523110 7.758616 24 H 1.101516 1.999980 2.063180 2.193025 3.305859 25 H 2.132570 2.595291 3.306188 1.098015 3.183098 26 H 2.671986 2.074630 2.567395 3.297747 1.097952 27 H 2.698246 3.359325 2.082002 4.058040 4.299419 28 H 2.632334 2.564486 2.083306 4.066164 3.088598 29 H 2.761481 3.278291 2.582208 2.148166 2.812076 30 H 2.769291 4.009449 3.282976 1.962312 4.771189 31 H 3.859081 3.390372 4.146440 3.452511 2.146076 32 H 4.526227 3.318151 4.901854 4.932968 2.156405 33 H 3.978934 2.639227 4.823186 4.349376 2.154236 34 H 3.893410 4.742444 2.535464 4.715474 5.058453 35 H 3.894609 4.548764 4.301282 2.421435 4.396055 36 H 4.039333 3.716652 4.936471 3.075130 3.220999 37 H 3.510151 2.244642 3.997791 4.641294 2.489375 38 H 5.068021 5.187104 4.093709 6.420560 5.522536 39 H 6.335607 6.981298 4.999617 7.263313 7.188527 40 H 6.084829 6.610293 5.104509 7.353819 7.265340 41 H 5.558211 6.124739 4.186620 6.128628 5.883626 42 H 6.527748 6.558577 5.357600 7.592144 6.328316 43 H 8.051687 8.412256 6.805537 9.169615 8.555487 44 H 5.772304 5.908630 4.663354 6.177277 5.144098 45 H 7.983224 8.211518 6.677143 8.754542 7.802302 6 7 8 9 10 6 C 0.000000 7 C 4.238336 0.000000 8 O 4.167735 2.364041 0.000000 9 C 4.530025 1.534317 3.730207 0.000000 10 C 4.541493 3.893466 5.621268 2.566791 0.000000 11 C 1.516676 4.995308 4.964758 5.391548 5.528079 12 O 5.609893 1.426074 2.782618 2.385198 4.932811 13 O 5.554429 2.418769 4.237295 1.419543 2.878178 14 O 4.285717 4.931856 6.340819 3.807117 1.419317 15 C 2.534443 6.480880 6.349422 6.759282 6.481207 16 O 2.381864 4.802052 5.383347 4.982897 5.087062 17 C 3.866168 7.388209 7.333247 7.718137 7.563464 18 O 2.944741 7.028001 6.435806 7.454614 7.252942 19 C 3.682677 5.832902 6.376827 6.097478 6.320824 20 C 4.281048 7.177169 7.562875 7.359526 7.199506 21 O 4.903649 8.691740 8.590090 8.934550 8.501668 22 O 4.667870 6.052871 7.031006 6.113326 6.297365 23 O 5.623274 8.273231 8.623293 8.527219 8.495550 24 H 2.610587 3.476979 2.839105 3.893484 4.349612 25 H 4.492950 2.140087 2.086476 2.718397 4.283910 26 H 3.037152 2.791349 4.409174 2.145763 2.151764 27 H 1.098623 4.905501 4.362750 5.291669 5.249722 28 H 1.096818 4.462276 4.828496 4.372882 3.801450 29 H 3.876891 1.098153 2.599747 2.169423 4.270637 30 H 4.443391 3.206164 0.969541 4.440245 6.115375 31 H 5.125739 2.157442 4.512433 1.103462 2.887125 32 H 5.232462 4.272475 6.272076 2.833656 1.094556 33 H 5.247897 4.137692 5.773658 2.783886 1.097931 34 H 2.140172 5.010970 4.613096 5.699925 6.259894 35 H 5.726138 1.929395 2.263847 3.199387 5.687905 36 H 6.113289 2.399226 4.091766 1.916560 3.830377 37 H 3.767677 4.848176 5.918417 3.933640 1.917521 38 H 2.750420 6.729323 6.856295 6.761735 6.067644 39 H 4.180510 7.448216 7.145275 7.984972 8.154057 40 H 3.857376 7.979366 7.401233 8.359431 8.011926 41 H 3.974134 5.833123 6.095072 6.359963 6.962081 42 H 4.438495 7.395065 8.003305 7.351493 6.826865 43 H 5.713034 9.306110 9.250263 9.571763 9.210891 44 H 4.715204 5.384303 6.510859 5.486525 5.976988 45 H 6.075283 8.338198 8.920515 8.503594 8.475326 11 12 13 14 15 11 C 0.000000 12 O 6.297937 0.000000 13 O 6.602020 2.701809 0.000000 14 O 5.247985 6.125000 4.208819 0.000000 15 C 1.536300 7.810054 7.918604 5.895561 0.000000 16 O 1.431842 6.072911 6.314529 4.911262 2.422417 17 C 2.503736 8.640922 8.984490 7.024280 1.527167 18 O 2.404413 8.318732 8.495810 6.647321 1.419606 19 C 2.379203 6.969611 7.483727 6.156093 2.878100 20 C 2.893253 8.385747 8.700820 6.754261 2.512856 21 O 3.732378 9.982208 10.154332 7.774111 2.373716 22 O 3.589855 7.085149 7.512152 6.239377 4.135422 23 O 4.166980 9.386025 9.905249 8.095468 3.733772 24 H 4.026163 4.596970 4.324103 4.514003 5.034558 25 H 5.684900 2.645156 2.634588 5.139120 6.996408 26 H 3.717103 4.102404 3.346133 2.670737 4.916714 27 H 2.146230 6.216725 6.157465 4.892765 2.694937 28 H 2.148288 5.884313 5.335848 3.317222 2.849591 29 H 4.324591 2.083163 3.359656 5.158429 5.849456 30 H 5.350868 3.571751 4.764047 6.736622 6.613420 31 H 5.750393 2.702934 2.077306 4.154367 7.116140 32 H 6.005577 5.179812 3.217847 2.027389 6.964228 33 H 6.382532 4.983380 2.520419 2.091611 7.351536 34 H 1.101620 6.180920 6.916062 6.147163 2.160683 35 H 6.383038 0.972905 3.492005 6.793861 7.892930 36 H 7.098395 2.138607 0.974265 5.167996 8.489745 37 H 4.911985 6.097163 4.294145 0.971494 5.518069 38 H 2.160265 8.117423 7.863510 5.285624 1.101986 39 H 2.759181 8.607305 9.266847 7.752556 2.144229 40 H 3.227972 9.278068 9.404244 7.297113 1.927017 41 H 2.615987 6.850245 7.750995 6.933200 3.255743 42 H 3.284211 8.661513 8.645951 6.234920 2.782469 43 H 4.427135 10.553748 10.840197 8.521830 3.214254 44 H 3.814080 6.311400 6.892835 6.136983 4.662412 45 H 4.675715 9.398609 9.896066 8.141092 4.435511 16 17 18 19 20 16 O 0.000000 17 C 2.844721 0.000000 18 O 3.653769 2.425176 0.000000 19 C 1.420449 2.486069 4.148460 0.000000 20 C 2.418227 1.522458 3.763365 1.528757 0.000000 21 O 4.123516 1.422771 2.827528 3.763507 2.445887 22 O 2.293011 3.693247 5.475808 1.395525 2.358029 23 O 3.679817 2.371352 4.789550 2.450204 1.421719 24 H 4.739953 6.408244 4.983921 6.066752 6.861137 25 H 5.951217 8.187179 7.178592 7.179762 8.318085 26 H 3.151557 5.851168 5.806785 4.368344 5.447900 27 H 3.329655 4.142168 2.540042 4.506035 4.885263 28 H 2.557737 4.194325 3.453345 3.931776 4.423639 29 H 4.007223 6.594785 6.500418 4.895749 6.302929 30 H 5.969890 7.682812 6.497392 7.002579 8.078476 31 H 5.077287 7.906778 7.969092 6.018814 7.340031 32 H 5.316006 7.885720 7.885887 6.395749 7.314698 33 H 6.068061 8.514702 7.997828 7.339534 8.234250 34 H 2.084318 2.763611 2.624863 2.628743 3.275400 35 H 6.324902 8.713707 8.270119 7.180775 8.582025 36 H 6.825246 9.505477 9.031139 7.922187 9.220698 37 H 4.845509 6.785102 6.092801 6.180315 6.726476 38 H 2.680945 2.142735 2.083023 3.278034 2.771672 39 H 3.251107 1.102473 2.625684 2.741966 2.142097 40 H 4.330378 2.474675 0.972175 4.627489 3.926874 41 H 2.066840 2.752041 4.281992 1.105685 2.169363 42 H 2.657436 2.156343 4.111909 2.134819 1.100178 43 H 4.638252 1.938341 3.708967 3.990652 2.562124 44 H 2.484919 4.403303 5.944172 1.930341 3.210248 45 H 3.907667 3.212457 5.604634 2.595029 1.939381 21 22 23 24 25 21 O 0.000000 22 O 4.794259 0.000000 23 O 2.866227 2.868284 0.000000 24 H 7.394189 6.884378 8.172466 0.000000 25 H 9.354573 7.666754 9.541256 2.463800 0.000000 26 H 6.980881 4.464107 6.699658 3.637386 3.890807 27 H 4.994885 5.616806 6.186154 2.463913 4.727467 28 H 5.089230 4.710236 5.833988 2.916510 4.712842 29 H 7.948146 5.105335 7.319569 3.790600 3.045427 30 H 8.862506 7.769040 9.163431 2.730920 2.270079 31 H 9.145346 5.788478 8.409574 4.892510 3.755457 32 H 8.837835 6.130844 8.522569 5.312205 5.045211 33 H 9.443305 7.355779 9.547132 4.513114 4.113655 34 H 4.065250 3.907409 4.308436 4.216831 5.722904 35 H 10.063925 7.431454 9.545802 4.586375 2.684904 36 H 10.734094 7.941131 10.367908 4.760457 2.667308 37 H 7.509255 6.475477 8.117916 3.782352 4.728740 38 H 2.582204 4.303353 4.069472 5.199073 7.196040 39 H 2.076133 4.021151 2.575467 6.566979 8.260349 40 H 2.355830 5.921761 4.784461 5.893967 8.131175 41 H 4.101189 2.071359 2.688549 6.187284 7.199068 42 H 2.680658 2.555611 2.088273 7.011974 8.499008 43 H 0.971048 4.877933 2.461689 8.238095 10.105966 44 H 5.611256 0.970838 3.732419 6.667063 7.151751 45 H 3.740352 2.501298 0.971097 8.584569 9.768984 26 27 28 29 30 26 H 0.000000 27 H 3.998196 0.000000 28 H 2.624452 1.788140 0.000000 29 H 2.646646 4.663630 4.215963 0.000000 30 H 5.072138 4.400089 5.132669 3.533941 0.000000 31 H 2.388612 6.010053 4.927007 2.428075 5.318987 32 H 2.472688 6.057035 4.493803 4.537164 6.871726 33 H 3.057937 5.822049 4.564996 4.752736 6.172276 34 H 4.325160 2.531349 3.046486 4.257934 4.981715 35 H 4.712292 6.215559 6.159839 2.411468 2.994877 36 H 4.035832 6.694957 6.033535 3.395215 4.636176 37 H 2.820425 4.206184 2.822879 5.119261 6.198321 38 H 4.774421 2.968193 2.623397 6.188252 7.127680 39 H 6.296885 4.377275 4.745837 6.599861 7.473138 40 H 6.629993 3.448118 4.239513 7.432820 7.442856 41 H 4.886236 4.697585 4.481235 4.822539 6.714045 42 H 5.309518 5.080938 4.306373 6.604743 8.522899 43 H 7.623205 5.871661 5.919129 8.493407 9.567330 44 H 4.084797 5.726090 4.805038 4.410765 7.317417 45 H 6.714120 6.758667 6.199537 7.364440 9.537954 31 32 33 34 35 31 H 0.000000 32 H 2.721869 0.000000 33 H 3.251808 1.777282 0.000000 34 H 6.067972 6.740496 7.056615 0.000000 35 H 3.615733 6.029610 5.733460 6.113613 0.000000 36 H 2.396084 4.085217 3.481740 7.279833 2.907004 37 H 4.500987 2.806775 2.364159 5.785801 6.657828 38 H 7.100840 6.530328 6.953851 3.066169 8.310784 39 H 8.189124 8.499419 9.072908 2.560583 8.568914 40 H 8.843464 8.617040 8.775764 3.460346 9.236434 41 H 6.310588 7.082242 7.924745 2.378471 6.928538 42 H 7.302937 6.888130 7.883252 3.945251 8.960751 43 H 9.700481 9.467882 10.188230 4.653003 10.632877 44 H 5.076488 5.759269 6.994807 4.022452 6.680257 45 H 8.261981 8.377670 9.550555 4.866473 9.626550 36 37 38 39 40 36 H 0.000000 37 H 5.232151 0.000000 38 H 8.534657 4.946384 0.000000 39 H 9.692647 7.474330 3.046692 0.000000 40 H 9.965618 6.760185 2.367182 2.732571 0.000000 41 H 8.073117 6.890232 3.936612 2.545362 4.796813 42 H 9.255132 6.283055 2.586805 3.056784 4.216695 43 H 11.392933 8.323167 3.460873 2.330238 3.225977 44 H 7.245032 6.411658 4.888422 4.613091 6.502218 45 H 10.348452 8.276886 4.661914 3.463372 5.659826 41 42 43 44 45 41 H 0.000000 42 H 3.058778 0.000000 43 H 4.248118 2.878894 0.000000 44 H 2.301466 3.458473 5.743472 0.000000 45 H 2.927793 2.322527 3.334223 3.361175 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950621 -1.099064 -0.889149 2 8 0 2.321016 0.166230 -1.408033 3 8 0 0.703429 -1.094658 -0.254917 4 6 0 3.010931 -1.542407 0.131288 5 6 0 2.416571 1.215739 -0.417168 6 6 0 -0.393929 -0.786497 -1.112473 7 6 0 3.107646 -0.519227 1.260506 8 8 0 2.745540 -2.798674 0.748950 9 6 0 3.418818 0.869759 0.687777 10 6 0 2.770648 2.469372 -1.212100 11 6 0 -1.646506 -0.715339 -0.260244 12 8 0 4.171560 -0.860650 2.146624 13 8 0 4.741567 0.894429 0.173160 14 8 0 1.799512 2.726516 -2.214712 15 6 0 -2.923223 -0.625049 -1.109984 16 8 0 -1.544761 0.448030 0.568243 17 6 0 -4.134800 -0.444775 -0.197940 18 8 0 -3.045765 -1.811936 -1.879116 19 6 0 -2.618112 0.569567 1.490643 20 6 0 -3.939344 0.738180 0.740300 21 8 0 -5.271146 -0.283417 -1.038747 22 8 0 -2.427240 1.716515 2.262373 23 8 0 -5.056835 0.768915 1.618682 24 1 0 1.936675 -1.763216 -1.767810 25 1 0 3.973568 -1.560490 -0.396576 26 1 0 1.429102 1.349874 0.043714 27 1 0 -0.517336 -1.569388 -1.873278 28 1 0 -0.235315 0.176949 -1.612097 29 1 0 2.150423 -0.495720 1.798198 30 1 0 2.907288 -3.501750 0.101237 31 1 0 3.309006 1.616176 1.493029 32 1 0 2.775544 3.338130 -0.546301 33 1 0 3.775882 2.356115 -1.638867 34 1 0 -1.698085 -1.620704 0.365231 35 1 0 4.107005 -1.823267 2.272103 36 1 0 5.275265 0.416280 0.833259 37 1 0 1.718874 1.893798 -2.708553 38 1 0 -2.853016 0.258962 -1.764177 39 1 0 -4.244570 -1.356505 0.412098 40 1 0 -3.935903 -1.784573 -2.269026 41 1 0 -2.658606 -0.337103 2.122187 42 1 0 -3.869849 1.666180 0.153464 43 1 0 -6.031361 -0.136131 -0.452816 44 1 0 -1.605126 1.604983 2.766570 45 1 0 -4.920396 1.519449 2.219609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4153201 0.1250387 0.1228613 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2272.8859552233 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88458834 A.U. after 10 cycles Convg = 0.5150D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000590082 RMS 0.000115222 Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.47D-01 RLast= 9.35D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00250 0.00272 0.00350 0.00441 0.00495 Eigenvalues --- 0.00557 0.00605 0.00689 0.00771 0.00854 Eigenvalues --- 0.00924 0.01212 0.01262 0.01315 0.01350 Eigenvalues --- 0.01361 0.01391 0.01725 0.02829 0.02888 Eigenvalues --- 0.03124 0.03350 0.04252 0.04428 0.04665 Eigenvalues --- 0.04762 0.04790 0.04871 0.04900 0.04934 Eigenvalues --- 0.05190 0.05219 0.05303 0.05473 0.05563 Eigenvalues --- 0.05655 0.05862 0.05921 0.05965 0.06100 Eigenvalues --- 0.06322 0.06501 0.06666 0.06700 0.06982 Eigenvalues --- 0.06994 0.07085 0.07752 0.07879 0.08441 Eigenvalues --- 0.09033 0.09215 0.09804 0.11040 0.11344 Eigenvalues --- 0.11620 0.11717 0.12909 0.13582 0.13913 Eigenvalues --- 0.14223 0.14616 0.15887 0.15938 0.16019 Eigenvalues --- 0.16098 0.16196 0.16470 0.16665 0.17081 Eigenvalues --- 0.17326 0.17538 0.17840 0.18489 0.18721 Eigenvalues --- 0.19049 0.19392 0.19919 0.20704 0.20927 Eigenvalues --- 0.22315 0.23701 0.25749 0.26237 0.26780 Eigenvalues --- 0.26863 0.27157 0.27481 0.27867 0.28122 Eigenvalues --- 0.28494 0.29780 0.30346 0.33917 0.34161 Eigenvalues --- 0.34196 0.34243 0.34297 0.34316 0.34354 Eigenvalues --- 0.34376 0.34386 0.34393 0.34436 0.34618 Eigenvalues --- 0.34737 0.34802 0.37453 0.37770 0.37986 Eigenvalues --- 0.39299 0.39629 0.40231 0.41087 0.41324 Eigenvalues --- 0.41508 0.41622 0.42458 0.43620 0.44289 Eigenvalues --- 0.47010 0.50975 0.51249 0.51323 0.51375 Eigenvalues --- 0.51393 0.51461 0.51929 0.538841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.050 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.53681 0.92629 -1.17208 -0.29134 -0.03402 DIIS coeff's: 0.01890 0.01732 0.01990 -0.02156 0.04933 DIIS coeff's: -0.04954 Cosine: 0.841 > 0.500 Length: 0.914 GDIIS step was calculated using 11 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00597450 RMS(Int)= 0.00005217 Iteration 2 RMS(Cart)= 0.00005205 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67742 -0.00017 0.00010 -0.00055 -0.00046 2.67695 R2 2.64410 0.00001 0.00030 -0.00008 0.00021 2.64432 R3 2.90435 0.00003 0.00085 -0.00007 0.00078 2.90513 R4 2.08156 0.00009 0.00012 0.00004 0.00016 2.08172 R5 2.73352 -0.00002 -0.00119 0.00008 -0.00111 2.73241 R6 2.69547 -0.00004 -0.00010 -0.00009 -0.00020 2.69527 R7 2.88540 -0.00000 -0.00154 0.00076 -0.00078 2.88462 R8 2.69254 0.00013 -0.00075 0.00018 -0.00057 2.69198 R9 2.07495 -0.00005 0.00023 0.00004 0.00027 2.07522 R10 2.89388 -0.00026 0.00039 -0.00018 0.00021 2.89409 R11 2.88385 -0.00010 -0.00054 0.00019 -0.00035 2.88350 R12 2.07483 0.00002 -0.00036 0.00010 -0.00027 2.07456 R13 2.86610 -0.00004 0.00059 -0.00021 0.00038 2.86648 R14 2.07610 -0.00001 0.00004 -0.00004 0.00000 2.07610 R15 2.07269 0.00002 0.00007 0.00001 0.00008 2.07277 R16 2.89944 0.00005 0.00038 0.00039 0.00077 2.90021 R17 2.69489 0.00000 0.00009 0.00017 0.00026 2.69515 R18 2.07521 0.00003 -0.00011 -0.00003 -0.00014 2.07507 R19 1.83217 -0.00015 0.00007 -0.00003 0.00004 1.83220 R20 2.68255 0.00000 0.00013 0.00000 0.00013 2.68267 R21 2.08524 0.00001 -0.00012 0.00003 -0.00009 2.08515 R22 2.68212 0.00040 -0.00039 0.00066 0.00028 2.68239 R23 2.06841 0.00024 0.00025 -0.00002 0.00024 2.06865 R24 2.07479 -0.00004 -0.00021 0.00014 -0.00008 2.07471 R25 2.90319 0.00012 -0.00078 0.00035 -0.00043 2.90276 R26 2.70579 -0.00026 0.00041 0.00004 0.00046 2.70625 R27 2.08176 0.00005 -0.00022 0.00009 -0.00013 2.08163 R28 1.83852 -0.00013 -0.00022 0.00004 -0.00018 1.83834 R29 1.84109 -0.00018 0.00008 0.00001 0.00009 1.84118 R30 1.83586 -0.00009 -0.00031 0.00029 -0.00001 1.83584 R31 2.88593 0.00005 0.00039 0.00059 0.00097 2.88690 R32 2.68267 -0.00027 0.00011 -0.00061 -0.00051 2.68216 R33 2.08245 0.00013 -0.00024 0.00015 -0.00009 2.08236 R34 2.68426 -0.00025 0.00049 -0.00027 0.00024 2.68450 R35 2.87703 -0.00002 0.00005 -0.00036 -0.00032 2.87671 R36 2.68865 -0.00018 0.00022 -0.00034 -0.00012 2.68853 R37 2.08337 0.00021 -0.00027 0.00034 0.00006 2.08343 R38 1.83714 0.00004 0.00004 -0.00002 0.00002 1.83717 R39 2.88893 -0.00012 0.00012 -0.00008 0.00005 2.88898 R40 2.63716 -0.00008 -0.00033 -0.00012 -0.00046 2.63670 R41 2.08944 0.00009 0.00005 0.00007 0.00012 2.08956 R42 2.68666 -0.00003 0.00012 -0.00009 0.00003 2.68669 R43 2.07903 -0.00001 -0.00006 0.00001 -0.00005 2.07898 R44 1.83501 0.00024 -0.00020 0.00036 0.00016 1.83518 R45 1.83462 -0.00007 0.00005 -0.00001 0.00004 1.83466 R46 1.83511 -0.00007 0.00004 -0.00001 0.00003 1.83513 A1 1.97819 0.00001 0.00010 -0.00009 0.00001 1.97820 A2 1.89696 -0.00005 0.00145 -0.00044 0.00101 1.89797 A3 1.82310 -0.00003 0.00005 -0.00008 -0.00003 1.82307 A4 1.89114 0.00001 -0.00101 0.00046 -0.00056 1.89059 A5 1.93071 -0.00002 0.00004 -0.00002 0.00002 1.93072 A6 1.94382 0.00008 -0.00057 0.00015 -0.00042 1.94340 A7 1.99802 0.00001 -0.00009 0.00009 -0.00004 1.99798 A8 1.99755 0.00016 0.00140 -0.00007 0.00133 1.99888 A9 1.91923 0.00003 0.00009 0.00004 0.00011 1.91934 A10 1.99726 0.00006 -0.00031 0.00045 0.00014 1.99741 A11 1.86544 -0.00006 0.00036 -0.00070 -0.00033 1.86511 A12 1.85671 -0.00009 -0.00017 0.00034 0.00019 1.85690 A13 1.88709 -0.00001 0.00006 -0.00027 -0.00021 1.88688 A14 1.93604 0.00007 -0.00002 0.00011 0.00008 1.93613 A15 1.95365 0.00006 0.00065 0.00007 0.00070 1.95435 A16 1.82815 0.00009 0.00150 -0.00063 0.00088 1.82903 A17 1.89311 -0.00008 0.00026 0.00025 0.00051 1.89363 A18 1.99281 -0.00007 -0.00233 0.00077 -0.00156 1.99125 A19 1.88951 -0.00003 0.00018 -0.00009 0.00007 1.88958 A20 1.90389 0.00004 -0.00012 -0.00039 -0.00053 1.90336 A21 1.88355 -0.00009 -0.00107 0.00014 -0.00093 1.88262 A22 1.92709 0.00004 0.00017 0.00013 0.00029 1.92738 A23 1.93091 0.00005 0.00055 -0.00010 0.00046 1.93137 A24 1.90688 0.00009 0.00099 -0.00011 0.00088 1.90776 A25 1.91153 -0.00003 -0.00040 0.00026 -0.00014 1.91139 A26 1.90366 -0.00007 -0.00023 -0.00031 -0.00054 1.90312 A27 1.92135 -0.00007 -0.00042 0.00012 -0.00032 1.92103 A28 1.92448 0.00020 -0.00001 0.00064 0.00064 1.92513 A29 1.89784 -0.00007 0.00079 -0.00052 0.00027 1.89811 A30 1.87274 -0.00012 -0.00033 0.00004 -0.00029 1.87245 A31 1.91790 0.00004 0.00003 -0.00022 -0.00018 1.91771 A32 1.92963 0.00002 -0.00009 -0.00005 -0.00013 1.92950 A33 1.89515 0.00017 -0.00084 0.00147 0.00063 1.89578 A34 1.91892 0.00005 0.00077 -0.00009 0.00066 1.91958 A35 1.92234 -0.00016 0.00003 -0.00015 -0.00011 1.92223 A36 1.88450 0.00001 0.00038 -0.00029 0.00010 1.88460 A37 1.91775 0.00006 -0.00035 0.00001 -0.00034 1.91741 A38 1.89629 -0.00009 -0.00050 0.00008 -0.00041 1.89588 A39 1.92360 0.00014 -0.00032 0.00044 0.00012 1.92371 A40 1.93697 -0.00059 -0.00044 -0.00051 -0.00095 1.93602 A41 1.91367 -0.00019 -0.00036 0.00035 -0.00001 1.91366 A42 1.90728 0.00010 0.00066 -0.00115 -0.00049 1.90678 A43 1.86393 0.00052 0.00057 0.00095 0.00152 1.86545 A44 1.95042 0.00021 -0.00042 0.00061 0.00018 1.95060 A45 1.89043 -0.00004 0.00001 -0.00019 -0.00019 1.89024 A46 1.95874 -0.00001 0.00197 -0.00020 0.00179 1.96053 A47 1.88028 -0.00010 -0.00064 -0.00042 -0.00105 1.87923 A48 1.89563 0.00008 -0.00038 0.00021 -0.00018 1.89545 A49 1.90852 0.00003 -0.00039 -0.00022 -0.00064 1.90788 A50 1.90015 -0.00003 0.00006 0.00040 0.00047 1.90062 A51 1.92043 0.00004 -0.00068 0.00024 -0.00044 1.91999 A52 1.84162 0.00028 -0.00007 0.00097 0.00090 1.84251 A53 1.82998 0.00000 -0.00030 -0.00007 -0.00036 1.82962 A54 1.83443 0.00043 -0.00038 0.00102 0.00064 1.83506 A55 1.91337 -0.00007 -0.00070 0.00008 -0.00066 1.91271 A56 1.89892 -0.00006 0.00116 -0.00020 0.00098 1.89990 A57 1.89922 -0.00010 0.00026 -0.00071 -0.00045 1.89877 A58 1.93240 0.00009 0.00012 -0.00033 -0.00019 1.93221 A59 1.88639 0.00011 -0.00114 0.00092 -0.00021 1.88618 A60 1.93324 0.00003 0.00028 0.00023 0.00050 1.93374 A61 1.97312 0.00003 -0.00008 0.00021 0.00011 1.97324 A62 1.93683 -0.00012 0.00025 -0.00022 -0.00001 1.93681 A63 1.86930 0.00002 -0.00177 0.00078 -0.00098 1.86832 A64 1.88792 0.00006 0.00034 0.00010 0.00044 1.88835 A65 1.95909 0.00006 0.00083 -0.00021 0.00065 1.95974 A66 1.89057 -0.00004 0.00050 -0.00017 0.00034 1.89091 A67 1.91906 0.00001 -0.00016 -0.00027 -0.00046 1.91860 A68 1.84710 -0.00009 0.00020 -0.00040 -0.00020 1.84690 A69 1.92173 0.00001 -0.00031 -0.00048 -0.00081 1.92092 A70 1.90294 -0.00000 0.00013 -0.00001 0.00013 1.90308 A71 1.90543 0.00002 -0.00018 0.00018 -0.00000 1.90543 A72 1.87442 -0.00009 0.00044 -0.00017 0.00028 1.87470 A73 1.91679 -0.00004 -0.00002 0.00005 0.00003 1.91682 A74 1.94238 0.00011 -0.00005 0.00042 0.00037 1.94274 A75 1.90470 0.00007 -0.00031 -0.00045 -0.00080 1.90390 A76 1.87196 -0.00003 -0.00025 0.00018 -0.00005 1.87191 A77 1.91218 -0.00004 0.00067 0.00003 0.00070 1.91289 A78 1.95892 -0.00008 0.00043 0.00014 0.00058 1.95950 A79 1.87574 -0.00001 0.00000 -0.00015 -0.00014 1.87561 A80 1.94010 0.00010 -0.00051 0.00023 -0.00029 1.93981 A81 1.86073 -0.00010 0.00051 -0.00054 -0.00003 1.86070 A82 1.88452 0.00016 -0.00054 0.00045 -0.00009 1.88442 A83 1.86356 0.00008 0.00036 0.00007 0.00043 1.86398 D1 1.04684 -0.00003 0.00188 -0.00073 0.00115 1.04799 D2 -1.05684 -0.00001 0.00207 -0.00094 0.00114 -1.05570 D3 -3.13341 -0.00007 0.00200 -0.00085 0.00115 -3.13226 D4 1.10419 0.00011 -0.00374 0.00284 -0.00089 1.10330 D5 -3.07202 0.00005 -0.00254 0.00255 0.00000 -3.07202 D6 -0.93660 0.00015 -0.00388 0.00302 -0.00087 -0.93747 D7 1.03631 0.00005 -0.00058 0.00031 -0.00028 1.03603 D8 3.12451 -0.00000 -0.00094 0.00109 0.00014 3.12465 D9 -1.00806 0.00008 -0.00090 0.00101 0.00010 -1.00796 D10 -1.12034 0.00007 -0.00098 0.00042 -0.00056 -1.12091 D11 0.96786 0.00001 -0.00134 0.00119 -0.00015 0.96771 D12 3.11847 0.00010 -0.00130 0.00111 -0.00019 3.11828 D13 3.03544 0.00004 0.00002 0.00004 0.00005 3.03549 D14 -1.15954 -0.00002 -0.00034 0.00081 0.00047 -1.15907 D15 0.99107 0.00007 -0.00030 0.00073 0.00042 0.99149 D16 1.00904 0.00001 -0.00242 0.00077 -0.00166 1.00738 D17 -3.10583 0.00002 -0.00392 0.00134 -0.00257 -3.10841 D18 -1.07458 0.00007 -0.00319 0.00068 -0.00251 -1.07708 D19 -3.06542 0.00009 -0.00243 0.00330 0.00086 -3.06456 D20 1.13467 0.00001 -0.00308 0.00327 0.00019 1.13486 D21 -0.97443 0.00004 -0.00326 0.00364 0.00038 -0.97405 D22 -0.98734 0.00004 0.00053 0.00038 0.00091 -0.98643 D23 -3.05030 0.00010 0.00121 -0.00014 0.00107 -3.04923 D24 1.11459 -0.00000 0.00081 -0.00015 0.00066 1.11525 D25 3.12400 0.00001 0.00097 -0.00042 0.00055 3.12454 D26 1.06104 0.00007 0.00165 -0.00094 0.00071 1.06175 D27 -1.05726 -0.00004 0.00125 -0.00095 0.00030 -1.05696 D28 1.04349 -0.00002 0.00104 -0.00059 0.00045 1.04394 D29 -1.01947 0.00004 0.00173 -0.00111 0.00061 -1.01886 D30 -3.13777 -0.00007 0.00133 -0.00112 0.00020 -3.13756 D31 1.27553 -0.00007 -0.01086 -0.00748 -0.01834 1.25719 D32 -2.88479 -0.00006 -0.01107 -0.00691 -0.01798 -2.90277 D33 -0.83655 -0.00008 -0.01109 -0.00698 -0.01807 -0.85462 D34 -0.90010 0.00005 0.00060 0.00039 0.00101 -0.89909 D35 1.21568 0.00005 0.00068 0.00025 0.00094 1.21662 D36 -2.96627 0.00013 0.00055 0.00052 0.00107 -2.96520 D37 -2.97337 -0.00006 -0.00018 0.00062 0.00045 -2.97292 D38 -0.85759 -0.00006 -0.00010 0.00048 0.00038 -0.85721 D39 1.24364 0.00002 -0.00023 0.00075 0.00052 1.24416 D40 1.18564 -0.00003 0.00144 0.00068 0.00211 1.18775 D41 -2.98177 -0.00004 0.00151 0.00054 0.00204 -2.97973 D42 -0.88054 0.00004 0.00139 0.00080 0.00218 -0.87836 D43 0.99881 -0.00012 0.00434 -0.00090 0.00344 1.00226 D44 3.05379 0.00005 0.00455 0.00018 0.00473 3.05852 D45 -1.15985 -0.00006 0.00472 -0.00053 0.00420 -1.15565 D46 -3.14122 -0.00003 0.00480 -0.00080 0.00399 -3.13723 D47 -1.08624 0.00014 0.00501 0.00028 0.00528 -1.08097 D48 0.98330 0.00003 0.00518 -0.00043 0.00475 0.98805 D49 -1.02498 -0.00009 0.00332 -0.00068 0.00264 -1.02234 D50 1.03000 0.00008 0.00353 0.00040 0.00393 1.03392 D51 3.09954 -0.00003 0.00371 -0.00031 0.00340 3.10294 D52 -2.97223 -0.00002 -0.00480 0.00264 -0.00217 -2.97440 D53 1.20909 0.00002 -0.00510 0.00332 -0.00178 1.20731 D54 -0.87055 -0.00001 -0.00372 0.00316 -0.00057 -0.87112 D55 -0.87636 0.00003 -0.00468 0.00282 -0.00187 -0.87823 D56 -2.97823 0.00007 -0.00498 0.00350 -0.00147 -2.97970 D57 1.22532 0.00004 -0.00360 0.00334 -0.00027 1.22506 D58 1.20777 -0.00002 -0.00461 0.00253 -0.00208 1.20569 D59 -0.89410 0.00002 -0.00490 0.00321 -0.00169 -0.89579 D60 -2.97373 -0.00001 -0.00353 0.00305 -0.00048 -2.97421 D61 0.91146 -0.00008 -0.00001 -0.00085 -0.00087 0.91058 D62 -1.20707 0.00006 -0.00032 -0.00062 -0.00094 -1.20801 D63 2.97035 -0.00009 0.00060 -0.00121 -0.00062 2.96973 D64 3.00603 0.00006 -0.00046 0.00002 -0.00045 3.00557 D65 0.88750 0.00020 -0.00077 0.00025 -0.00052 0.88698 D66 -1.21826 0.00005 0.00014 -0.00034 -0.00020 -1.21847 D67 -1.17834 0.00003 -0.00075 -0.00014 -0.00090 -1.17924 D68 2.98632 0.00017 -0.00106 0.00009 -0.00096 2.98535 D69 0.88055 0.00002 -0.00014 -0.00050 -0.00065 0.87991 D70 -0.74492 -0.00013 0.00238 -0.00066 0.00171 -0.74321 D71 -2.83750 -0.00010 0.00310 -0.00120 0.00191 -2.83559 D72 1.35435 -0.00008 0.00331 -0.00093 0.00238 1.35673 D73 -2.85323 0.00003 -0.00081 0.00129 0.00048 -2.85275 D74 -0.73676 0.00001 -0.00007 0.00109 0.00101 -0.73574 D75 1.35244 0.00003 -0.00111 0.00147 0.00036 1.35280 D76 -0.91190 -0.00044 -0.02698 -0.00398 -0.03096 -0.94286 D77 -2.99692 -0.00020 -0.02664 -0.00470 -0.03133 -3.02825 D78 1.22187 -0.00058 -0.02675 -0.00539 -0.03214 1.18973 D79 -3.06357 0.00007 -0.00156 0.00170 0.00015 -3.06342 D80 1.10410 0.00004 -0.00201 0.00219 0.00017 1.10427 D81 -1.00386 0.00011 -0.00320 0.00245 -0.00075 -1.00461 D82 -0.97813 -0.00005 -0.00137 0.00090 -0.00046 -0.97859 D83 -3.09365 -0.00007 -0.00182 0.00138 -0.00043 -3.09408 D84 1.08158 -0.00001 -0.00301 0.00165 -0.00136 1.08022 D85 1.12056 -0.00000 -0.00238 0.00130 -0.00109 1.11947 D86 -0.99496 -0.00003 -0.00284 0.00178 -0.00106 -0.99602 D87 -3.10291 0.00003 -0.00402 0.00204 -0.00199 -3.10490 D88 -3.06264 -0.00001 0.00310 -0.00089 0.00220 -3.06044 D89 1.08735 0.00005 0.00132 -0.00026 0.00105 1.08839 D90 -0.99889 0.00004 0.00189 -0.00076 0.00113 -0.99776 D91 0.93521 -0.00002 0.00135 0.00012 0.00145 0.93666 D92 3.07902 -0.00000 0.00139 0.00024 0.00161 3.08064 D93 -1.13638 0.00005 0.00038 0.00039 0.00077 -1.13560 D94 3.03041 -0.00008 0.00242 -0.00029 0.00212 3.03254 D95 -1.10896 -0.00006 0.00246 -0.00017 0.00228 -1.10667 D96 0.95883 -0.00001 0.00145 -0.00001 0.00145 0.96027 D97 -1.13247 0.00007 0.00211 0.00039 0.00249 -1.12998 D98 1.01134 0.00009 0.00215 0.00051 0.00265 1.01399 D99 3.07913 0.00015 0.00113 0.00066 0.00181 3.08094 D100 2.96439 -0.00008 -0.00144 -0.00265 -0.00410 2.96029 D101 0.86057 -0.00001 -0.00139 -0.00242 -0.00379 0.85677 D102 -1.23189 -0.00022 -0.00022 -0.00351 -0.00373 -1.23563 D103 -1.10199 -0.00002 -0.00031 -0.00108 -0.00138 -1.10337 D104 3.12894 0.00010 -0.00074 -0.00058 -0.00132 3.12762 D105 1.00358 -0.00005 -0.00065 -0.00120 -0.00185 1.00173 D106 -0.93642 -0.00003 -0.00058 -0.00119 -0.00176 -0.93818 D107 -3.06253 0.00005 -0.00076 -0.00121 -0.00196 -3.06449 D108 1.11294 -0.00003 -0.00037 -0.00162 -0.00198 1.11096 D109 -3.02745 -0.00002 0.00095 -0.00190 -0.00094 -3.02839 D110 1.12963 0.00007 0.00077 -0.00192 -0.00115 1.12848 D111 -0.97809 -0.00001 0.00116 -0.00232 -0.00117 -0.97926 D112 1.13356 -0.00005 0.00028 -0.00131 -0.00102 1.13254 D113 -0.99255 0.00004 0.00010 -0.00133 -0.00123 -0.99377 D114 -3.10026 -0.00004 0.00049 -0.00173 -0.00125 -3.10151 D115 -3.10531 0.00022 0.00725 0.00767 0.01494 -3.09037 D116 -0.97537 0.00013 0.00690 0.00779 0.01467 -0.96070 D117 1.13042 0.00013 0.00798 0.00725 0.01523 1.14565 D118 0.99601 0.00004 -0.00023 0.00162 0.00137 0.99738 D119 3.06865 -0.00001 -0.00049 0.00164 0.00114 3.06979 D120 -1.07623 0.00005 -0.00086 0.00191 0.00105 -1.07518 D121 3.06585 -0.00001 0.00001 0.00124 0.00124 3.06709 D122 -1.14470 -0.00006 -0.00025 0.00126 0.00101 -1.14369 D123 0.99360 0.00000 -0.00062 0.00153 0.00092 0.99452 D124 -1.10271 0.00004 0.00020 0.00167 0.00187 -1.10085 D125 0.96992 -0.00001 -0.00006 0.00169 0.00163 0.97156 D126 3.10823 0.00005 -0.00043 0.00197 0.00155 3.10977 D127 -1.09348 -0.00006 0.00338 0.00071 0.00408 -1.08939 D128 3.10779 -0.00001 0.00342 0.00139 0.00482 3.11261 D129 1.00933 0.00003 0.00321 0.00119 0.00440 1.01373 D130 3.13115 0.00002 -0.00438 -0.00125 -0.00565 3.12550 D131 1.03935 0.00001 -0.00409 -0.00091 -0.00497 1.03437 D132 -1.06208 0.00001 -0.00402 -0.00097 -0.00499 -1.06708 Item Value Threshold Converged? Maximum Force 0.000590 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.044411 0.010000 NO RMS Displacement 0.005976 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416583 0.000000 3 O 1.399313 2.352788 0.000000 4 C 1.537328 2.402043 2.382016 0.000000 5 C 2.407212 1.445930 2.880872 2.874402 0.000000 6 C 2.376838 2.893172 1.426276 3.703477 3.520605 7 C 2.509269 2.866336 2.899689 1.526476 2.511440 8 O 2.490992 3.691473 2.842549 1.424532 4.193296 9 C 2.917930 2.468500 3.481031 2.508620 1.531484 10 C 3.675501 2.354977 4.230951 4.237203 1.525882 11 C 3.671970 4.223452 2.379634 4.745278 4.501070 12 O 3.769590 4.138138 4.225515 2.423827 3.737567 13 O 3.590274 2.982421 4.521684 2.989176 2.420246 14 O 4.053289 2.736144 4.434034 5.020999 2.427003 15 C 4.904144 5.313935 3.755982 6.132327 5.690592 16 O 4.088181 4.348457 2.845297 4.986012 4.150709 17 C 6.159960 6.597201 4.880918 7.234916 6.760451 18 O 5.149004 5.743762 4.151691 6.392380 6.416663 19 C 5.411365 5.738140 4.101319 6.157051 5.418514 20 C 6.379900 6.642007 5.087465 7.335556 6.474571 21 O 7.270766 7.616161 6.079393 8.457572 7.856353 22 O 6.079305 6.193795 4.898404 6.678791 5.552095 23 O 7.672032 7.995762 6.335590 8.518041 7.754763 24 H 1.101601 1.999814 2.063356 2.193156 3.305172 25 H 2.132787 2.596302 3.306203 1.098160 3.182868 26 H 2.672763 2.074387 2.569144 3.299260 1.097810 27 H 2.699818 3.360270 2.082115 4.059432 4.299868 28 H 2.633913 2.566149 2.083570 4.067738 3.089842 29 H 2.762023 3.279424 2.582756 2.147953 2.813444 30 H 2.761805 4.005188 3.270971 1.962482 4.768216 31 H 3.858096 3.390242 4.145518 3.451932 2.146208 32 H 4.526025 3.318392 4.903943 4.931017 2.156324 33 H 3.976194 2.637127 4.821939 4.347338 2.153683 34 H 3.893047 4.742121 2.534605 4.713403 5.057856 35 H 3.896130 4.550375 4.303352 2.422169 4.397219 36 H 4.038647 3.717273 4.935768 3.074443 3.220895 37 H 3.528385 2.258936 4.022372 4.656448 2.502149 38 H 5.070883 5.189630 4.094143 6.421895 5.522393 39 H 6.335538 6.981267 4.998186 7.260307 7.186534 40 H 6.091760 6.616593 5.107913 7.359369 7.268613 41 H 5.553830 6.121203 4.182578 6.120684 5.879603 42 H 6.525800 6.556689 5.354777 7.587334 6.323990 43 H 8.052004 8.410660 6.804199 9.167552 8.549729 44 H 5.762519 5.899267 4.655538 6.163438 5.133719 45 H 7.979223 8.208137 6.672995 8.746016 7.796559 6 7 8 9 10 6 C 0.000000 7 C 4.238485 0.000000 8 O 4.167613 2.363635 0.000000 9 C 4.529821 1.534723 3.729984 0.000000 10 C 4.544108 3.893314 5.620817 2.565433 0.000000 11 C 1.516875 4.993202 4.962789 5.389544 5.530446 12 O 5.610415 1.426213 2.783466 2.385386 4.931607 13 O 5.555122 2.418872 4.237223 1.419610 2.876077 14 O 4.289330 4.932316 6.342168 3.805861 1.419462 15 C 2.535942 6.479407 6.349330 6.757644 6.484446 16 O 2.381311 4.796143 5.378179 4.977260 5.087365 17 C 3.867218 7.383274 7.330076 7.713544 7.565495 18 O 2.947576 7.030594 6.440405 7.456501 7.257822 19 C 3.682455 5.823800 6.369053 6.089220 6.320213 20 C 4.281604 7.169671 7.557415 7.352329 7.199702 21 O 4.904700 8.687709 8.587820 8.930923 8.504984 22 O 4.667150 6.040521 7.020491 6.101954 6.295105 23 O 5.624170 8.264932 8.617467 8.519200 8.495125 24 H 2.612401 3.476865 2.838909 3.892819 4.349702 25 H 4.493969 2.139680 2.086386 2.718028 4.282833 26 H 3.038205 2.793449 4.410909 2.145809 2.151104 27 H 1.098625 4.906244 4.363479 5.291931 5.252177 28 H 1.096862 4.463459 4.829191 4.373633 3.805271 29 H 3.876981 1.098079 2.599479 2.169590 4.271249 30 H 4.429991 3.207837 0.969561 4.441782 6.112874 31 H 5.124729 2.157455 4.511944 1.103414 2.885877 32 H 5.237064 4.270260 6.270246 2.829606 1.094681 33 H 5.248023 4.137263 5.771361 2.783711 1.097891 34 H 2.140161 5.008170 4.610243 5.697474 6.261506 35 H 5.728120 1.930069 2.265760 3.199720 5.687108 36 H 6.113268 2.398441 4.091052 1.916397 3.828330 37 H 3.795628 4.863422 5.935288 3.942986 1.918086 38 H 2.752195 6.727926 6.856798 6.759937 6.071058 39 H 4.181208 7.442537 7.141176 7.979867 8.155423 40 H 3.861009 7.981606 7.405790 8.361447 8.018356 41 H 3.973014 5.823607 6.085949 6.351858 6.961217 42 H 4.438470 7.387260 7.997784 7.343655 6.826513 43 H 5.713362 9.299350 9.248817 9.563484 9.207615 44 H 4.711442 5.368071 6.497083 5.470890 5.969827 45 H 6.075066 8.326170 8.910769 8.492507 8.473677 11 12 13 14 15 11 C 0.000000 12 O 6.295921 0.000000 13 O 6.600944 2.701280 0.000000 14 O 5.251255 6.124692 4.208153 0.000000 15 C 1.536074 7.808561 7.918687 5.900006 0.000000 16 O 1.432085 6.066696 6.309723 4.912306 2.421878 17 C 2.503384 8.635304 8.981574 7.027995 1.527680 18 O 2.404853 8.321880 8.499701 6.653079 1.419338 19 C 2.379600 6.959314 7.476252 6.156879 2.878270 20 C 2.893545 8.377062 8.694916 6.755881 2.513129 21 O 3.731554 9.977486 10.152806 7.779217 2.373230 22 O 3.590069 7.070741 7.501300 6.238683 4.135633 23 O 4.167771 9.376064 9.898274 8.096470 3.734196 24 H 4.027650 4.597343 4.323857 4.516917 5.039378 25 H 5.684327 2.645142 2.634433 5.140647 6.998301 26 H 3.717422 4.104115 3.345979 2.667977 4.915997 27 H 2.147051 6.218069 6.158769 4.896761 2.698616 28 H 2.148391 5.885717 5.337709 3.321624 2.850327 29 H 4.322136 2.083133 3.359581 5.158992 5.846861 30 H 5.335295 3.580324 4.769629 6.733642 6.599482 31 H 5.747260 2.702812 2.077411 4.151884 7.112459 32 H 6.010360 5.175319 3.211363 2.028721 6.969767 33 H 6.382808 4.982401 2.519514 2.091830 7.353168 34 H 1.101549 6.178241 6.914219 6.149898 2.160782 35 H 6.382836 0.972808 3.490813 6.794520 7.893501 36 H 7.096239 2.137168 0.974312 5.167266 8.488735 37 H 4.941587 6.109096 4.295695 0.971487 5.547872 38 H 2.159699 8.115934 7.863905 5.290301 1.101940 39 H 2.758774 8.600883 9.263126 7.755781 2.145025 40 H 3.227807 9.280595 9.408951 7.305009 1.926655 41 H 2.615570 6.839522 7.743212 6.933775 3.255057 42 H 3.283864 8.652530 8.639622 6.235831 2.782279 43 H 4.426213 10.546397 10.833952 8.519679 3.213836 44 H 3.812585 6.293413 6.877257 6.131285 4.661145 45 H 4.675490 9.384126 9.885877 8.141526 4.436007 16 17 18 19 20 16 O 0.000000 17 C 2.843695 0.000000 18 O 3.653805 2.425230 0.000000 19 C 1.420576 2.485244 4.148783 0.000000 20 C 2.417666 1.522289 3.763319 1.528782 0.000000 21 O 4.122672 1.422708 2.825252 3.763244 2.446230 22 O 2.293026 3.692628 5.476003 1.395284 2.358098 23 O 3.679844 2.371182 4.789725 2.450716 1.421737 24 H 4.738907 6.411716 4.992404 6.065364 6.862411 25 H 5.947044 8.186320 7.184969 7.173457 8.314370 26 H 3.149151 5.848859 5.808357 4.364764 5.443887 27 H 3.329854 4.145639 2.545602 4.507018 4.887806 28 H 2.557494 4.195184 3.454568 3.932056 4.424132 29 H 4.000929 6.588488 6.501723 4.885815 6.294309 30 H 5.953589 7.666313 6.487314 6.984061 8.061179 31 H 5.070432 7.899714 7.968843 6.008665 7.330266 32 H 5.319127 7.890033 7.892608 6.397704 7.317393 33 H 6.066807 8.515400 8.001006 7.337612 8.233446 34 H 2.084165 2.762869 2.626421 2.628249 3.275328 35 H 6.320673 8.710291 8.275467 7.172602 8.575675 36 H 6.819132 9.500950 9.034353 7.912797 9.213006 37 H 4.873537 6.815156 6.121758 6.208254 6.754847 38 H 2.679187 2.142990 2.083106 3.277053 2.770584 39 H 3.250088 1.102505 2.626826 2.740776 2.142229 40 H 4.329467 2.472831 0.972188 4.625985 3.924909 41 H 2.066996 2.750237 4.281618 1.105748 2.169452 42 H 2.656085 2.156690 4.111183 2.134717 1.100151 43 H 4.633902 1.938326 3.711290 3.986523 2.556457 44 H 2.483047 4.402308 5.943296 1.930081 3.210330 45 H 3.906668 3.212440 5.604753 2.593833 1.939697 21 22 23 24 25 21 O 0.000000 22 O 4.794719 0.000000 23 O 2.866009 2.868493 0.000000 24 H 7.398944 6.881069 8.173857 0.000000 25 H 9.355213 7.657402 9.536976 2.463787 0.000000 26 H 6.978771 4.458648 6.695568 3.638151 3.891735 27 H 4.998429 5.617142 6.189138 2.466532 4.729385 28 H 5.090234 4.710415 5.834624 2.918818 4.714939 29 H 7.942458 5.092263 7.310231 3.790983 3.045220 30 H 8.846590 7.749799 9.146014 2.721465 2.276084 31 H 9.138989 5.774822 8.398701 4.891650 3.754970 32 H 8.843577 6.131163 8.524403 5.312392 5.041789 33 H 9.445528 7.352671 9.545843 4.509851 4.110714 34 H 4.063927 3.906470 4.309173 4.217524 5.721352 35 H 10.061333 7.419218 9.538348 4.587384 2.684373 36 H 10.730950 7.927996 10.358920 4.759746 2.666608 37 H 7.538843 6.500610 8.145836 3.798269 4.738126 38 H 2.582606 4.302504 4.068308 5.205002 7.198814 39 H 2.075777 4.019844 2.576154 6.569610 8.258477 40 H 2.351633 5.920360 4.781853 5.904444 8.138720 41 H 4.099666 2.071453 2.689927 6.184545 7.191603 42 H 2.682267 2.556080 2.088065 7.012993 8.495164 43 H 0.971135 4.872056 2.456152 8.242726 10.105218 44 H 5.611178 0.970859 3.734318 6.659201 7.137750 45 H 3.742085 2.500040 0.971110 8.583594 9.761217 26 27 28 29 30 26 H 0.000000 27 H 3.999129 0.000000 28 H 2.625163 1.787832 0.000000 29 H 2.649555 4.664241 4.216874 0.000000 30 H 5.068327 4.386343 5.121784 3.531957 0.000000 31 H 2.388015 6.009509 4.926834 2.427630 5.320270 32 H 2.473493 6.061313 4.499979 4.536670 6.868487 33 H 3.057158 5.821685 4.566528 4.753005 6.169743 34 H 4.325931 2.531952 3.046471 4.254978 4.964685 35 H 4.715314 6.218299 6.162485 2.412973 3.005580 36 H 4.035703 6.695682 6.034785 3.394191 4.643908 37 H 2.838871 4.231185 2.852101 5.138996 6.208090 38 H 4.772381 2.972682 2.624429 6.185395 7.115376 39 H 6.294902 4.380287 4.746387 6.592980 7.455462 40 H 6.631515 3.455262 4.242294 7.433029 7.433250 41 H 4.883763 4.697301 4.480781 4.812448 6.693854 42 H 5.303933 5.083004 4.306252 6.595802 8.506030 43 H 7.615859 5.876257 5.917160 8.485127 9.553336 44 H 4.075894 5.723180 4.801759 4.394424 7.296198 45 H 6.708268 6.760507 6.199868 7.351287 9.517708 31 32 33 34 35 31 H 0.000000 32 H 2.717712 0.000000 33 H 3.253150 1.777230 0.000000 34 H 6.064584 6.744143 7.055956 0.000000 35 H 3.615961 6.025894 5.731850 6.112792 0.000000 36 H 2.396103 4.078616 3.480992 7.276789 2.904487 37 H 4.510032 2.809491 2.352714 5.814576 6.671656 38 H 7.096564 6.535992 6.956162 3.065937 8.311385 39 H 8.181749 8.502847 9.072659 2.559695 8.564665 40 H 8.842712 8.625035 8.780976 3.460284 9.241120 41 H 6.301177 7.083839 7.922168 2.377069 6.919692 42 H 7.292346 6.890512 7.882284 3.944650 8.954125 43 H 9.688401 9.465990 10.184445 4.654287 10.628988 44 H 5.059083 5.754610 6.986722 4.020662 6.664747 45 H 8.247878 8.378306 9.548171 4.865210 9.614348 36 37 38 39 40 36 H 0.000000 37 H 5.234764 0.000000 38 H 8.534033 4.975288 0.000000 39 H 9.687187 7.504415 3.047208 0.000000 40 H 9.969342 6.790896 2.368604 2.731084 0.000000 41 H 8.063271 6.917995 3.935110 2.542866 4.794047 42 H 9.247162 6.309302 2.585147 3.057223 4.215036 43 H 11.385534 8.347168 3.457236 2.335554 3.226972 44 H 7.227394 6.431168 4.885504 4.612076 6.499989 45 H 10.335723 8.303783 4.661635 3.462668 5.657875 41 42 43 44 45 41 H 0.000000 42 H 3.058786 0.000000 43 H 4.246160 2.870758 0.000000 44 H 2.303064 3.457763 5.738646 0.000000 45 H 2.926502 2.324424 3.329333 3.361409 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950710 -1.097352 -0.893895 2 8 0 2.321573 0.169079 -1.408987 3 8 0 0.702105 -1.094954 -0.262186 4 6 0 3.008595 -1.544048 0.128221 5 6 0 2.416030 1.215529 -0.415643 6 6 0 -0.394602 -0.784361 -1.119525 7 6 0 3.103152 -0.524277 1.260146 8 8 0 2.741579 -2.801782 0.741490 9 6 0 3.415259 0.866516 0.691233 10 6 0 2.774587 2.471069 -1.205182 11 6 0 -1.647068 -0.715443 -0.266596 12 8 0 4.165577 -0.867220 2.147685 13 8 0 4.739437 0.892478 0.180184 14 8 0 1.803824 2.734636 -2.206693 15 6 0 -2.925178 -0.619604 -1.113220 16 8 0 -1.542532 0.444833 0.566292 17 6 0 -4.134472 -0.441799 -0.196814 18 8 0 -3.052048 -1.802135 -1.887845 19 6 0 -2.613457 0.563488 1.492076 20 6 0 -3.935745 0.737687 0.744825 21 8 0 -5.272287 -0.277307 -1.034917 22 8 0 -2.419127 1.706177 2.268808 23 8 0 -5.052060 0.767497 1.624762 24 1 0 1.938880 -1.759499 -1.774206 25 1 0 3.972531 -1.560733 -0.397615 26 1 0 1.427807 1.350596 0.043006 27 1 0 -0.517544 -1.564750 -1.882975 28 1 0 -0.236151 0.180564 -1.616437 29 1 0 2.145059 -0.501984 1.796186 30 1 0 2.888627 -3.502440 0.087651 31 1 0 3.303255 1.610643 1.498235 32 1 0 2.783565 3.336919 -0.535444 33 1 0 3.779235 2.355326 -1.632560 34 1 0 -1.698649 -1.622797 0.355865 35 1 0 4.103010 -1.830278 2.270002 36 1 0 5.271008 0.412079 0.840436 37 1 0 1.741238 1.913348 -2.721820 38 1 0 -2.855049 0.267853 -1.762661 39 1 0 -4.243791 -1.355690 0.410121 40 1 0 -3.944501 -1.772647 -2.272301 41 1 0 -2.654030 -0.346455 2.119003 42 1 0 -3.865305 1.667811 0.161524 43 1 0 -6.029023 -0.117865 -0.447522 44 1 0 -1.593966 1.592547 2.767571 45 1 0 -4.911383 1.512613 2.231448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4150305 0.1251026 0.1229664 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2273.0293786991 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88462439 A.U. after 10 cycles Convg = 0.4010D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000379955 RMS 0.000098362 Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 7.20D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00249 0.00276 0.00352 0.00432 0.00454 Eigenvalues --- 0.00557 0.00601 0.00674 0.00770 0.00801 Eigenvalues --- 0.00928 0.01216 0.01249 0.01316 0.01349 Eigenvalues --- 0.01362 0.01389 0.01617 0.02833 0.02868 Eigenvalues --- 0.03102 0.03362 0.04253 0.04428 0.04688 Eigenvalues --- 0.04765 0.04790 0.04872 0.04908 0.04921 Eigenvalues --- 0.05205 0.05253 0.05297 0.05477 0.05594 Eigenvalues --- 0.05652 0.05871 0.05912 0.05981 0.06062 Eigenvalues --- 0.06312 0.06503 0.06631 0.06690 0.06920 Eigenvalues --- 0.06979 0.07056 0.07744 0.07899 0.08440 Eigenvalues --- 0.09031 0.09218 0.09892 0.11037 0.11345 Eigenvalues --- 0.11562 0.11797 0.12850 0.13793 0.14024 Eigenvalues --- 0.14210 0.14715 0.15897 0.15929 0.16031 Eigenvalues --- 0.16093 0.16141 0.16446 0.16824 0.17095 Eigenvalues --- 0.17365 0.17521 0.17829 0.18337 0.18723 Eigenvalues --- 0.19163 0.19430 0.19884 0.20655 0.20810 Eigenvalues --- 0.22462 0.23441 0.25719 0.26355 0.26803 Eigenvalues --- 0.26913 0.27179 0.27518 0.27638 0.28176 Eigenvalues --- 0.28660 0.30344 0.30570 0.33932 0.34149 Eigenvalues --- 0.34203 0.34242 0.34304 0.34313 0.34353 Eigenvalues --- 0.34376 0.34386 0.34409 0.34454 0.34609 Eigenvalues --- 0.34670 0.34796 0.37386 0.37838 0.38208 Eigenvalues --- 0.39171 0.39676 0.40242 0.41068 0.41359 Eigenvalues --- 0.41564 0.41606 0.42470 0.43545 0.44041 Eigenvalues --- 0.47919 0.50988 0.51263 0.51302 0.51327 Eigenvalues --- 0.51399 0.51497 0.51843 0.533621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.139 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.92433 -1.42846 -0.09497 0.53431 -0.11280 DIIS coeff's: 0.09141 0.11382 -0.04389 0.05989 -0.04535 DIIS coeff's: 0.06280 -0.06109 Cosine: 0.628 > 0.500 Length: 1.378 GDIIS step was calculated using 12 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00591264 RMS(Int)= 0.00001950 Iteration 2 RMS(Cart)= 0.00001879 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67695 -0.00023 -0.00007 -0.00034 -0.00041 2.67655 R2 2.64432 -0.00009 -0.00005 0.00010 0.00006 2.64438 R3 2.90513 -0.00015 0.00055 -0.00055 -0.00000 2.90513 R4 2.08172 0.00008 0.00012 0.00005 0.00016 2.08189 R5 2.73241 0.00016 -0.00045 0.00051 0.00006 2.73247 R6 2.69527 -0.00005 -0.00046 0.00021 -0.00025 2.69502 R7 2.88462 0.00012 -0.00048 0.00034 -0.00014 2.88448 R8 2.69198 0.00018 -0.00033 0.00016 -0.00017 2.69181 R9 2.07522 -0.00008 -0.00002 -0.00009 -0.00011 2.07512 R10 2.89409 -0.00026 -0.00036 -0.00014 -0.00050 2.89359 R11 2.88350 0.00005 0.00030 -0.00013 0.00017 2.88367 R12 2.07456 0.00010 -0.00028 0.00041 0.00012 2.07468 R13 2.86648 -0.00014 0.00013 -0.00038 -0.00024 2.86623 R14 2.07610 0.00001 0.00001 0.00005 0.00006 2.07616 R15 2.07277 0.00001 0.00014 -0.00008 0.00006 2.07283 R16 2.90021 -0.00011 0.00109 -0.00110 -0.00001 2.90019 R17 2.69515 -0.00005 -0.00044 -0.00004 -0.00048 2.69467 R18 2.07507 0.00006 0.00004 0.00007 0.00010 2.07517 R19 1.83220 -0.00014 -0.00016 -0.00006 -0.00021 1.83199 R20 2.68267 -0.00000 -0.00002 0.00017 0.00014 2.68282 R21 2.08515 0.00004 -0.00003 0.00004 0.00001 2.08516 R22 2.68239 0.00031 -0.00002 0.00005 0.00002 2.68242 R23 2.06865 0.00010 -0.00001 -0.00006 -0.00007 2.06857 R24 2.07471 -0.00004 0.00004 -0.00006 -0.00002 2.07470 R25 2.90276 0.00015 0.00034 0.00036 0.00070 2.90346 R26 2.70625 -0.00028 -0.00021 0.00008 -0.00012 2.70613 R27 2.08163 0.00009 -0.00001 0.00011 0.00010 2.08173 R28 1.83834 -0.00008 -0.00030 0.00007 -0.00023 1.83811 R29 1.84118 -0.00021 -0.00013 -0.00010 -0.00022 1.84096 R30 1.83584 -0.00020 0.00006 -0.00023 -0.00018 1.83567 R31 2.88690 -0.00008 0.00045 -0.00079 -0.00035 2.88654 R32 2.68216 -0.00017 -0.00079 0.00003 -0.00076 2.68140 R33 2.08236 0.00016 0.00018 0.00019 0.00036 2.08273 R34 2.68450 -0.00037 -0.00026 -0.00031 -0.00056 2.68394 R35 2.87671 -0.00001 -0.00001 0.00005 0.00003 2.87674 R36 2.68853 -0.00011 -0.00040 -0.00004 -0.00045 2.68808 R37 2.08343 0.00020 0.00027 0.00019 0.00046 2.08390 R38 1.83717 0.00005 0.00002 0.00009 0.00011 1.83728 R39 2.88898 -0.00010 0.00007 -0.00007 0.00000 2.88898 R40 2.63670 0.00004 -0.00046 0.00038 -0.00009 2.63662 R41 2.08956 0.00005 0.00021 -0.00008 0.00013 2.08970 R42 2.68669 -0.00003 -0.00021 0.00007 -0.00014 2.68656 R43 2.07898 0.00001 -0.00002 0.00004 0.00001 2.07900 R44 1.83518 0.00021 0.00020 0.00018 0.00038 1.83556 R45 1.83466 -0.00008 -0.00004 -0.00003 -0.00007 1.83459 R46 1.83513 -0.00007 -0.00005 -0.00003 -0.00008 1.83505 A1 1.97820 -0.00008 -0.00056 0.00024 -0.00031 1.97789 A2 1.89797 -0.00005 0.00023 -0.00043 -0.00020 1.89777 A3 1.82307 -0.00001 0.00029 -0.00012 0.00018 1.82325 A4 1.89059 0.00009 -0.00015 0.00060 0.00045 1.89104 A5 1.93072 -0.00004 -0.00002 -0.00047 -0.00050 1.93022 A6 1.94340 0.00007 0.00023 0.00014 0.00038 1.94378 A7 1.99798 0.00002 -0.00052 0.00024 -0.00032 1.99766 A8 1.99888 -0.00027 0.00001 -0.00067 -0.00066 1.99822 A9 1.91934 0.00002 -0.00013 -0.00041 -0.00056 1.91878 A10 1.99741 0.00009 0.00005 0.00026 0.00030 1.99771 A11 1.86511 -0.00006 -0.00024 0.00037 0.00013 1.86524 A12 1.85690 -0.00012 -0.00003 -0.00072 -0.00072 1.85617 A13 1.88688 0.00001 -0.00021 0.00005 -0.00015 1.88673 A14 1.93613 0.00006 0.00054 0.00044 0.00097 1.93710 A15 1.95435 -0.00000 -0.00009 -0.00037 -0.00048 1.95387 A16 1.82903 -0.00001 0.00021 -0.00038 -0.00017 1.82887 A17 1.89363 -0.00003 0.00005 -0.00011 -0.00005 1.89358 A18 1.99125 0.00009 -0.00030 0.00120 0.00089 1.99214 A19 1.88958 -0.00007 0.00044 -0.00048 -0.00004 1.88954 A20 1.90336 0.00001 -0.00030 0.00012 -0.00020 1.90316 A21 1.88262 0.00008 0.00004 0.00064 0.00068 1.88330 A22 1.92738 0.00000 0.00016 -0.00019 -0.00004 1.92734 A23 1.93137 -0.00004 0.00011 -0.00022 -0.00010 1.93127 A24 1.90776 -0.00002 0.00060 -0.00068 -0.00008 1.90767 A25 1.91139 0.00001 -0.00071 0.00057 -0.00013 1.91126 A26 1.90312 -0.00002 -0.00019 -0.00013 -0.00032 1.90280 A27 1.92103 -0.00003 0.00027 -0.00023 0.00002 1.92106 A28 1.92513 0.00015 0.00066 0.00008 0.00075 1.92588 A29 1.89811 -0.00007 -0.00074 -0.00005 -0.00078 1.89733 A30 1.87245 -0.00012 -0.00056 -0.00052 -0.00109 1.87136 A31 1.91771 0.00004 -0.00001 0.00022 0.00022 1.91793 A32 1.92950 0.00003 0.00039 0.00050 0.00089 1.93038 A33 1.89578 0.00011 0.00044 -0.00023 0.00021 1.89599 A34 1.91958 0.00003 0.00044 -0.00047 -0.00005 1.91953 A35 1.92223 -0.00016 -0.00076 -0.00009 -0.00086 1.92137 A36 1.88460 -0.00000 0.00065 -0.00022 0.00045 1.88505 A37 1.91741 0.00007 -0.00014 0.00026 0.00012 1.91753 A38 1.89588 -0.00006 -0.00072 0.00016 -0.00055 1.89532 A39 1.92371 0.00013 0.00054 0.00035 0.00090 1.92461 A40 1.93602 -0.00029 -0.00008 -0.00067 -0.00076 1.93526 A41 1.91366 -0.00007 0.00029 0.00053 0.00081 1.91447 A42 1.90678 0.00001 -0.00025 -0.00018 -0.00044 1.90634 A43 1.86545 0.00021 -0.00006 -0.00024 -0.00030 1.86515 A44 1.95060 0.00017 0.00029 0.00030 0.00059 1.95119 A45 1.89024 -0.00002 -0.00015 0.00030 0.00014 1.89039 A46 1.96053 -0.00020 -0.00002 -0.00097 -0.00096 1.95957 A47 1.87923 0.00003 -0.00062 0.00092 0.00031 1.87954 A48 1.89545 0.00012 0.00054 -0.00009 0.00044 1.89589 A49 1.90788 0.00002 -0.00013 -0.00001 -0.00018 1.90770 A50 1.90062 0.00001 0.00010 -0.00015 -0.00005 1.90058 A51 1.91999 0.00004 0.00014 0.00032 0.00047 1.92046 A52 1.84251 0.00021 0.00101 -0.00012 0.00089 1.84340 A53 1.82962 0.00005 0.00010 0.00061 0.00071 1.83033 A54 1.83506 0.00038 0.00002 0.00013 0.00015 1.83522 A55 1.91271 -0.00004 -0.00057 -0.00007 -0.00071 1.91200 A56 1.89990 -0.00011 0.00054 -0.00071 -0.00014 1.89976 A57 1.89877 -0.00009 -0.00114 0.00010 -0.00104 1.89773 A58 1.93221 0.00011 0.00038 0.00003 0.00043 1.93264 A59 1.88618 0.00012 0.00024 0.00084 0.00109 1.88727 A60 1.93374 0.00001 0.00052 -0.00018 0.00034 1.93408 A61 1.97324 0.00001 0.00056 -0.00030 0.00023 1.97347 A62 1.93681 -0.00014 -0.00072 -0.00027 -0.00105 1.93577 A63 1.86832 0.00016 0.00033 0.00062 0.00097 1.86929 A64 1.88835 0.00001 0.00037 -0.00051 -0.00015 1.88820 A65 1.95974 -0.00002 0.00042 -0.00005 0.00042 1.96016 A66 1.89091 -0.00003 -0.00043 -0.00014 -0.00055 1.89036 A67 1.91860 0.00002 0.00006 0.00032 0.00036 1.91896 A68 1.84690 -0.00003 0.00030 -0.00022 0.00008 1.84698 A69 1.92092 0.00003 -0.00023 0.00016 -0.00010 1.92082 A70 1.90308 -0.00000 -0.00003 0.00002 0.00001 1.90308 A71 1.90543 0.00001 0.00017 -0.00010 0.00007 1.90550 A72 1.87470 -0.00010 -0.00011 -0.00017 -0.00026 1.87444 A73 1.91682 -0.00003 -0.00027 0.00008 -0.00018 1.91664 A74 1.94274 0.00009 0.00046 0.00000 0.00046 1.94320 A75 1.90390 0.00008 -0.00052 0.00031 -0.00026 1.90364 A76 1.87191 -0.00003 -0.00017 -0.00005 -0.00020 1.87172 A77 1.91289 -0.00007 0.00035 -0.00058 -0.00021 1.91267 A78 1.95950 -0.00010 0.00035 -0.00020 0.00017 1.95967 A79 1.87561 0.00001 -0.00014 0.00007 -0.00006 1.87555 A80 1.93981 0.00010 0.00013 0.00042 0.00054 1.94036 A81 1.86070 -0.00009 0.00024 -0.00083 -0.00059 1.86011 A82 1.88442 0.00017 0.00030 0.00038 0.00068 1.88511 A83 1.86398 0.00001 0.00047 -0.00037 0.00009 1.86408 D1 1.04799 0.00000 -0.00166 0.00059 -0.00108 1.04692 D2 -1.05570 -0.00003 -0.00128 -0.00003 -0.00131 -1.05700 D3 -3.13226 -0.00010 -0.00182 0.00007 -0.00175 -3.13401 D4 1.10330 0.00006 0.00231 0.00071 0.00303 1.10634 D5 -3.07202 0.00001 0.00216 0.00074 0.00290 -3.06912 D6 -0.93747 0.00014 0.00233 0.00102 0.00335 -0.93412 D7 1.03603 0.00003 0.00019 0.00055 0.00073 1.03676 D8 3.12465 -0.00005 0.00012 -0.00051 -0.00041 3.12425 D9 -1.00796 0.00005 0.00064 0.00050 0.00113 -1.00683 D10 -1.12091 0.00010 0.00082 0.00014 0.00096 -1.11995 D11 0.96771 0.00001 0.00074 -0.00092 -0.00018 0.96753 D12 3.11828 0.00011 0.00127 0.00009 0.00136 3.11964 D13 3.03549 0.00004 0.00081 0.00023 0.00104 3.03653 D14 -1.15907 -0.00004 0.00073 -0.00082 -0.00010 -1.15917 D15 0.99149 0.00005 0.00126 0.00019 0.00144 0.99294 D16 1.00738 0.00002 0.00097 0.00008 0.00104 1.00842 D17 -3.10841 0.00013 0.00067 0.00108 0.00174 -3.10666 D18 -1.07708 0.00013 0.00045 0.00097 0.00141 -1.07567 D19 -3.06456 0.00005 0.00152 -0.00317 -0.00166 -3.06622 D20 1.13486 0.00003 0.00069 -0.00263 -0.00195 1.13292 D21 -0.97405 0.00009 0.00075 -0.00220 -0.00146 -0.97551 D22 -0.98643 0.00002 0.00146 -0.00169 -0.00023 -0.98666 D23 -3.04923 0.00009 0.00159 -0.00095 0.00063 -3.04860 D24 1.11525 0.00000 0.00116 -0.00158 -0.00043 1.11482 D25 3.12454 -0.00002 0.00150 -0.00129 0.00021 3.12475 D26 1.06175 0.00005 0.00163 -0.00055 0.00107 1.06282 D27 -1.05696 -0.00004 0.00120 -0.00119 0.00001 -1.05695 D28 1.04394 -0.00004 0.00099 -0.00145 -0.00046 1.04348 D29 -1.01886 0.00004 0.00112 -0.00071 0.00040 -1.01846 D30 -3.13756 -0.00005 0.00068 -0.00134 -0.00066 -3.13823 D31 1.25719 -0.00001 -0.00164 -0.00209 -0.00371 1.25349 D32 -2.90277 -0.00002 -0.00179 -0.00296 -0.00475 -2.90752 D33 -0.85462 -0.00004 -0.00174 -0.00309 -0.00484 -0.85946 D34 -0.89909 0.00004 0.00021 -0.00070 -0.00048 -0.89958 D35 1.21662 0.00004 -0.00017 -0.00075 -0.00092 1.21570 D36 -2.96520 0.00010 0.00045 -0.00051 -0.00006 -2.96526 D37 -2.97292 -0.00002 0.00022 -0.00077 -0.00055 -2.97347 D38 -0.85721 -0.00001 -0.00016 -0.00082 -0.00098 -0.85819 D39 1.24416 0.00004 0.00046 -0.00058 -0.00012 1.24404 D40 1.18775 -0.00004 0.00052 -0.00137 -0.00086 1.18689 D41 -2.97973 -0.00004 0.00014 -0.00142 -0.00129 -2.98102 D42 -0.87836 0.00002 0.00076 -0.00118 -0.00043 -0.87879 D43 1.00226 -0.00001 0.00338 0.00055 0.00395 1.00620 D44 3.05852 0.00002 0.00344 0.00018 0.00362 3.06214 D45 -1.15565 -0.00004 0.00326 0.00075 0.00401 -1.15164 D46 -3.13723 0.00004 0.00324 0.00054 0.00377 -3.13346 D47 -1.08097 0.00007 0.00329 0.00016 0.00344 -1.07752 D48 0.98805 0.00001 0.00311 0.00073 0.00384 0.99188 D49 -1.02234 0.00002 0.00335 0.00082 0.00418 -1.01816 D50 1.03392 0.00006 0.00340 0.00045 0.00385 1.03777 D51 3.10294 -0.00001 0.00322 0.00102 0.00424 3.10718 D52 -2.97440 -0.00000 0.00051 0.00259 0.00308 -2.97131 D53 1.20731 0.00008 0.00111 0.00258 0.00369 1.21100 D54 -0.87112 -0.00004 0.00100 0.00173 0.00272 -0.86840 D55 -0.87823 0.00003 0.00104 0.00235 0.00339 -0.87483 D56 -2.97970 0.00011 0.00164 0.00235 0.00400 -2.97571 D57 1.22506 -0.00001 0.00153 0.00150 0.00302 1.22808 D58 1.20569 -0.00000 0.00075 0.00213 0.00287 1.20857 D59 -0.89579 0.00008 0.00135 0.00212 0.00348 -0.89231 D60 -2.97421 -0.00005 0.00124 0.00127 0.00251 -2.97170 D61 0.91058 -0.00004 -0.00120 0.00162 0.00041 0.91099 D62 -1.20801 0.00009 -0.00044 0.00187 0.00143 -1.20659 D63 2.96973 -0.00007 -0.00058 0.00119 0.00060 2.97032 D64 3.00557 0.00005 -0.00058 0.00127 0.00068 3.00625 D65 0.88698 0.00018 0.00018 0.00152 0.00169 0.88867 D66 -1.21847 0.00003 0.00004 0.00083 0.00086 -1.21760 D67 -1.17924 0.00004 -0.00046 0.00168 0.00122 -1.17802 D68 2.98535 0.00017 0.00030 0.00193 0.00224 2.98759 D69 0.87991 0.00002 0.00016 0.00125 0.00141 0.88132 D70 -0.74321 -0.00013 -0.00700 -0.00044 -0.00745 -0.75066 D71 -2.83559 -0.00011 -0.00737 0.00011 -0.00725 -2.84284 D72 1.35673 -0.00010 -0.00724 -0.00013 -0.00736 1.34937 D73 -2.85275 0.00002 0.00118 -0.00093 0.00026 -2.85248 D74 -0.73574 0.00000 0.00114 -0.00141 -0.00027 -0.73602 D75 1.35280 0.00005 0.00051 -0.00082 -0.00032 1.35248 D76 -0.94286 -0.00022 -0.00433 -0.00310 -0.00742 -0.95028 D77 -3.02825 -0.00010 -0.00458 -0.00321 -0.00779 -3.03604 D78 1.18973 -0.00029 -0.00451 -0.00360 -0.00811 1.18161 D79 -3.06342 0.00001 0.00031 -0.00126 -0.00096 -3.06438 D80 1.10427 -0.00003 -0.00015 -0.00081 -0.00096 1.10331 D81 -1.00461 0.00008 -0.00042 -0.00023 -0.00066 -1.00527 D82 -0.97859 -0.00007 -0.00058 -0.00073 -0.00130 -0.97989 D83 -3.09408 -0.00011 -0.00103 -0.00028 -0.00130 -3.09538 D84 1.08022 -0.00000 -0.00131 0.00030 -0.00100 1.07922 D85 1.11947 -0.00002 -0.00043 -0.00043 -0.00087 1.11860 D86 -0.99602 -0.00005 -0.00088 0.00002 -0.00087 -0.99689 D87 -3.10490 0.00005 -0.00116 0.00060 -0.00057 -3.10547 D88 -3.06044 -0.00017 -0.00099 -0.00046 -0.00147 -3.06191 D89 1.08839 0.00005 -0.00052 0.00015 -0.00038 1.08801 D90 -0.99776 0.00001 -0.00064 0.00014 -0.00050 -0.99826 D91 0.93666 -0.00003 0.00227 0.00030 0.00255 0.93921 D92 3.08064 -0.00003 0.00259 0.00048 0.00305 3.08369 D93 -1.13560 0.00008 0.00298 0.00094 0.00392 -1.13168 D94 3.03254 -0.00013 0.00281 -0.00061 0.00219 3.03472 D95 -1.10667 -0.00013 0.00313 -0.00042 0.00269 -1.10398 D96 0.96027 -0.00001 0.00352 0.00003 0.00356 0.96383 D97 -1.12998 0.00003 0.00384 -0.00027 0.00357 -1.12641 D98 1.01399 0.00003 0.00416 -0.00008 0.00408 1.01807 D99 3.08094 0.00014 0.00455 0.00037 0.00494 3.08588 D100 2.96029 -0.00004 -0.00512 -0.00453 -0.00966 2.95063 D101 0.85677 0.00001 -0.00498 -0.00400 -0.00896 0.84781 D102 -1.23563 -0.00022 -0.00587 -0.00496 -0.01083 -1.24646 D103 -1.10337 -0.00001 0.00033 0.00036 0.00070 -1.10267 D104 3.12762 0.00010 0.00061 0.00046 0.00107 3.12869 D105 1.00173 -0.00002 -0.00004 0.00050 0.00046 1.00219 D106 -0.93818 0.00001 -0.00253 0.00006 -0.00245 -0.94063 D107 -3.06449 0.00010 -0.00254 0.00015 -0.00238 -3.06687 D108 1.11096 0.00003 -0.00280 0.00000 -0.00280 1.10816 D109 -3.02839 -0.00009 -0.00273 -0.00051 -0.00324 -3.03163 D110 1.12848 -0.00000 -0.00274 -0.00043 -0.00317 1.12531 D111 -0.97926 -0.00007 -0.00300 -0.00058 -0.00359 -0.98285 D112 1.13254 -0.00008 -0.00279 -0.00080 -0.00358 1.12896 D113 -0.99377 0.00001 -0.00280 -0.00071 -0.00351 -0.99728 D114 -3.10151 -0.00006 -0.00306 -0.00086 -0.00393 -3.10544 D115 -3.09037 0.00014 0.01029 0.00344 0.01377 -3.07660 D116 -0.96070 0.00007 0.00989 0.00351 0.01337 -0.94733 D117 1.14565 0.00003 0.00968 0.00352 0.01320 1.15885 D118 0.99738 0.00003 0.00110 -0.00026 0.00083 0.99821 D119 3.06979 -0.00001 0.00076 -0.00023 0.00051 3.07030 D120 -1.07518 0.00006 0.00104 0.00022 0.00126 -1.07393 D121 3.06709 -0.00002 0.00087 -0.00024 0.00062 3.06771 D122 -1.14369 -0.00006 0.00053 -0.00021 0.00031 -1.14338 D123 0.99452 0.00002 0.00081 0.00024 0.00106 0.99558 D124 -1.10085 0.00002 0.00120 -0.00028 0.00091 -1.09993 D125 0.97156 -0.00002 0.00086 -0.00026 0.00060 0.97216 D126 3.10977 0.00005 0.00114 0.00019 0.00135 3.11112 D127 -1.08939 -0.00006 0.00185 -0.00056 0.00127 -1.08812 D128 3.11261 -0.00004 0.00220 -0.00067 0.00154 3.11415 D129 1.01373 0.00001 0.00232 -0.00067 0.00166 1.01538 D130 3.12550 0.00006 -0.00193 0.00220 0.00024 3.12574 D131 1.03437 0.00004 -0.00139 0.00196 0.00059 1.03496 D132 -1.06708 0.00002 -0.00153 0.00170 0.00017 -1.06690 Item Value Threshold Converged? Maximum Force 0.000380 0.002500 YES RMS Force 0.000098 0.001667 YES Maximum Displacement 0.023969 0.010000 NO RMS Displacement 0.005913 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416367 0.000000 3 O 1.399343 2.352391 0.000000 4 C 1.537328 2.401698 2.382428 0.000000 5 C 2.406811 1.445963 2.879517 2.874432 0.000000 6 C 2.376247 2.893603 1.426143 3.703262 3.521191 7 C 2.508714 2.865765 2.898958 1.526401 2.511175 8 O 2.491156 3.691211 2.843240 1.424442 4.192912 9 C 2.917372 2.467907 3.479877 2.508574 1.531219 10 C 3.675121 2.354925 4.229164 4.237667 1.525973 11 C 3.671996 4.224169 2.380007 4.746325 4.502229 12 O 3.769348 4.137163 4.225239 2.424193 3.736467 13 O 3.588855 2.980406 4.520101 2.988460 2.419363 14 O 4.053155 2.737510 4.430784 5.021630 2.426456 15 C 4.902952 5.314872 3.755745 6.131975 5.693703 16 O 4.091289 4.350768 2.848315 4.992338 4.153988 17 C 6.159173 6.598321 4.880724 7.235502 6.763889 18 O 5.144591 5.742240 4.149010 6.387344 6.417016 19 C 5.414590 5.740290 4.104305 6.164221 5.421651 20 C 6.381188 6.643708 5.088968 7.340238 6.478867 21 O 7.270351 7.619214 6.079606 8.457899 7.862855 22 O 6.084358 6.196803 4.902644 6.689679 5.556539 23 O 7.673903 7.997593 6.337593 8.523691 7.758838 24 H 1.101688 1.999829 2.063096 2.193496 3.305078 25 H 2.132845 2.595540 3.306534 1.098104 3.182582 26 H 2.671706 2.074433 2.566734 3.298745 1.097875 27 H 2.698221 3.360135 2.081999 4.057436 4.300003 28 H 2.633674 2.567167 2.083411 4.068284 3.091758 29 H 2.760502 3.278391 2.580767 2.147348 2.812829 30 H 2.760472 4.004229 3.269090 1.962460 4.767554 31 H 3.857542 3.390047 4.144177 3.451659 2.146318 32 H 4.526227 3.318813 4.903475 4.931343 2.156965 33 H 3.974367 2.634663 4.819224 4.347485 2.153432 34 H 3.892710 4.742045 2.534439 4.713269 5.056918 35 H 3.899208 4.552853 4.304693 2.426302 4.398108 36 H 4.037528 3.715420 4.934959 3.073892 3.220386 37 H 3.532015 2.263427 4.023795 4.660563 2.504718 38 H 5.069339 5.190462 4.093551 6.421657 5.526380 39 H 6.331898 6.979295 4.994955 7.257041 7.185463 40 H 6.089390 6.618854 5.106189 7.355246 7.272780 41 H 5.557229 6.123084 4.185627 6.127390 5.880961 42 H 6.526045 6.557736 5.355318 7.591681 6.329239 43 H 8.050620 8.410577 6.803520 9.167608 8.551512 44 H 5.768709 5.901963 4.660667 6.176241 5.136346 45 H 7.982347 8.210497 6.675984 8.754013 7.801259 6 7 8 9 10 6 C 0.000000 7 C 4.238575 0.000000 8 O 4.167053 2.362865 0.000000 9 C 4.530205 1.534716 3.729430 0.000000 10 C 4.543829 3.893682 5.620913 2.566029 0.000000 11 C 1.516745 4.994891 4.963445 5.391208 5.530254 12 O 5.610557 1.425959 2.783838 2.384228 4.931196 13 O 5.554324 2.419030 4.236548 1.419686 2.876451 14 O 4.287127 4.931721 6.342135 3.805719 1.419474 15 C 2.535326 6.481348 6.347687 6.760771 6.486784 16 O 2.381422 4.803935 5.384811 4.983406 5.087309 17 C 3.866281 7.386400 7.329359 7.717685 7.567965 18 O 2.945896 7.027753 6.433590 7.455602 7.258457 19 C 3.682369 5.832759 6.377054 6.096040 6.319801 20 C 4.280533 7.177357 7.561956 7.359500 7.201353 21 O 4.904777 8.691606 8.585548 8.937347 8.511714 22 O 4.667066 6.054294 7.032863 6.112406 6.294480 23 O 5.623473 8.273450 8.623401 8.526692 8.496265 24 H 2.609870 3.476728 2.839545 3.892792 4.349652 25 H 4.493495 2.139460 2.086945 2.717607 4.283234 26 H 3.038718 2.792733 4.409700 2.145596 2.151087 27 H 1.098658 4.904819 4.361090 5.291235 5.251974 28 H 1.096896 4.464814 4.829304 4.375386 3.805838 29 H 3.876341 1.098134 2.597935 2.169787 4.271058 30 H 4.425817 3.207670 0.969447 4.441940 6.112999 31 H 5.125610 2.157041 4.510847 1.103420 2.886905 32 H 5.239169 4.270481 6.270248 2.829588 1.094642 33 H 5.245576 4.138665 5.771408 2.785852 1.097882 34 H 2.140415 5.007335 4.609973 5.696534 6.259728 35 H 5.729428 1.930376 2.269033 3.200048 5.689009 36 H 6.112991 2.399349 4.090662 1.916876 3.828737 37 H 3.797071 4.866505 5.939233 3.945632 1.918136 38 H 2.750840 6.730676 6.855280 6.764102 6.074226 39 H 4.178487 7.440475 7.136738 7.978745 8.153854 40 H 3.861435 7.979803 7.398090 8.363247 8.024236 41 H 3.973640 5.830534 6.094025 6.356215 6.959536 42 H 4.435744 7.395954 8.001754 7.352346 6.829009 43 H 5.712082 9.301567 9.248141 9.566224 9.208015 44 H 4.711869 5.383072 6.512451 5.480612 5.966454 45 H 6.074544 8.337379 8.919637 8.501874 8.474564 11 12 13 14 15 11 C 0.000000 12 O 6.297864 0.000000 13 O 6.601568 2.700967 0.000000 14 O 5.247222 6.123756 4.209195 0.000000 15 C 1.536445 7.810559 7.920050 5.898838 0.000000 16 O 1.432023 6.075136 6.314749 4.904918 2.421983 17 C 2.502910 8.638823 8.984218 7.025625 1.527494 18 O 2.404721 8.318704 8.496805 6.652704 1.418937 19 C 2.379483 6.969728 7.482270 6.148222 2.878078 20 C 2.892971 8.386013 8.700710 6.749665 2.512082 21 O 3.731818 9.981377 10.157475 7.782047 2.373738 22 O 3.589888 7.086970 7.511046 6.227278 4.134987 23 O 4.167538 9.386381 9.904717 8.089236 3.733372 24 H 4.025507 4.597876 4.323066 4.517712 5.034533 25 H 5.684970 2.645375 2.633129 5.142345 6.997299 26 H 3.718549 4.102701 3.345474 2.665293 4.920238 27 H 2.146902 6.216665 6.156603 4.896241 2.696143 28 H 2.148206 5.886870 5.337927 3.319704 2.850779 29 H 4.323416 2.083579 3.360015 5.156591 5.848889 30 H 5.331734 3.582626 4.770494 6.733560 6.592462 31 H 5.749565 2.700678 2.078117 4.151243 7.117370 32 H 6.013163 5.173905 3.210254 2.028482 6.976378 33 H 6.381053 4.983806 2.521790 2.092243 7.352622 34 H 1.101603 6.177801 6.912883 6.145216 2.161114 35 H 6.384476 0.972685 3.493495 6.796130 7.894679 36 H 7.097833 2.137825 0.974194 5.168183 8.490681 37 H 4.941392 6.111698 4.297760 0.971394 5.548656 38 H 2.159390 8.118693 7.865954 5.289640 1.102132 39 H 2.756120 8.599058 9.261002 7.750555 2.144935 40 H 3.227124 9.277838 9.409163 7.310891 1.926403 41 H 2.615799 6.848007 7.747476 6.925200 3.255280 42 H 3.282081 8.662616 8.646432 6.229314 2.779551 43 H 4.425209 10.549181 10.835248 8.514938 3.213730 44 H 3.812876 6.311362 6.886728 6.117239 4.661043 45 H 4.675414 9.397773 9.894348 8.132575 4.435074 16 17 18 19 20 16 O 0.000000 17 C 2.843621 0.000000 18 O 3.653481 2.425108 0.000000 19 C 1.420278 2.485027 4.148820 0.000000 20 C 2.417344 1.522303 3.762581 1.528783 0.000000 21 O 4.123746 1.422472 2.824680 3.763267 2.446393 22 O 2.292751 3.692324 5.475537 1.395237 2.357836 23 O 3.679555 2.370965 4.789676 2.450795 1.421665 24 H 4.739383 6.407333 4.984452 6.065967 6.860001 25 H 5.952441 8.186284 7.179370 7.179748 8.318130 26 H 3.152323 5.853244 5.809924 4.367545 5.448969 27 H 3.329619 4.143170 2.542096 4.506644 4.885375 28 H 2.556081 4.195154 3.454497 3.930406 4.422456 29 H 4.009270 6.591848 6.498918 4.895620 6.302826 30 H 5.956078 7.660051 6.474796 6.987691 8.060439 31 H 5.077452 7.905845 7.969641 6.016593 7.339734 32 H 5.322394 7.897177 7.897102 6.400747 7.323970 33 H 6.066431 8.515602 7.998042 7.337375 8.233887 34 H 2.084484 2.761877 2.626746 2.628897 3.275301 35 H 6.328187 8.711938 8.271869 7.181264 8.582539 36 H 6.826200 9.504566 9.031341 7.921427 9.220889 37 H 4.870369 6.814948 6.123230 6.203953 6.751159 38 H 2.678002 2.143781 2.083143 3.275468 2.768615 39 H 3.247339 1.102751 2.628387 2.738358 2.142012 40 H 4.328708 2.469262 0.972247 4.623485 3.921686 41 H 2.066847 2.749396 4.282522 1.105819 2.169371 42 H 2.655173 2.156552 4.108290 2.134679 1.100159 43 H 4.630530 1.937860 3.714753 3.981802 2.550679 44 H 2.482773 4.402409 5.943544 1.930470 3.210388 45 H 3.906540 3.212280 5.604503 2.594261 1.939667 21 22 23 24 25 21 O 0.000000 22 O 4.794858 0.000000 23 O 2.864275 2.868149 0.000000 24 H 7.394065 6.883272 8.172224 0.000000 25 H 9.354949 7.667256 9.541759 2.464782 0.000000 26 H 6.986707 4.462507 6.700051 3.637095 3.891057 27 H 4.995934 5.616641 6.187354 2.462585 4.727186 28 H 5.092557 4.707996 5.833011 2.916268 4.714976 29 H 7.946531 5.107569 7.319590 3.789516 3.044680 30 H 8.838013 7.757941 9.146700 2.720427 2.278472 31 H 9.148158 5.787046 8.408361 4.891538 3.754346 32 H 8.855885 6.134006 8.530269 5.312797 5.041338 33 H 9.449124 7.353357 9.546268 4.507902 4.110764 34 H 4.062569 3.907333 4.309736 4.216306 5.721249 35 H 10.062799 7.433226 9.546164 4.592073 2.690330 36 H 10.735992 7.941435 10.367879 4.759079 2.664961 37 H 7.542312 6.493829 8.141519 3.802144 4.742478 38 H 2.586294 4.299980 4.066451 5.199223 7.197692 39 H 2.076015 4.017691 2.577145 6.563659 8.254961 40 H 2.348302 5.917876 4.777611 5.898627 8.134576 41 H 4.098120 2.071788 2.690175 6.186369 7.197751 42 H 2.683904 2.556210 2.088389 7.008626 8.498329 43 H 0.971336 4.865335 2.448773 8.238066 10.104563 44 H 5.611557 0.970823 3.734644 6.663319 7.149430 45 H 3.740757 2.500028 0.971067 8.583173 9.768259 26 27 28 29 30 26 H 0.000000 27 H 3.999419 0.000000 28 H 2.627642 1.787683 0.000000 29 H 2.648302 4.662188 4.217727 0.000000 30 H 5.066104 4.379905 5.118589 3.529884 0.000000 31 H 2.388328 6.009428 4.929458 2.427828 5.319871 32 H 2.475548 6.063294 4.503447 4.537295 6.868530 33 H 3.056999 5.818558 4.564344 4.753851 6.169995 34 H 4.324185 2.533398 3.046469 4.253095 4.960740 35 H 4.714432 6.218637 6.164994 2.411169 3.012054 36 H 4.035699 6.693633 6.035496 3.395811 4.645394 37 H 2.840263 4.233774 2.852773 5.140792 6.211476 38 H 4.778099 2.969029 2.624101 6.188473 7.108451 39 H 6.294143 4.377541 4.744619 6.590680 7.446155 40 H 6.636604 3.454152 4.246229 7.430594 7.419642 41 H 4.883864 4.698483 4.479855 4.819577 6.698135 42 H 5.310812 5.078061 4.302888 6.605714 8.504314 43 H 7.618461 5.874460 5.915846 8.487601 9.547251 44 H 4.076791 5.723888 4.799052 4.411344 7.307967 45 H 6.713193 6.758926 6.197818 7.363617 9.521485 31 32 33 34 35 31 H 0.000000 32 H 2.718423 0.000000 33 H 3.256502 1.777284 0.000000 34 H 6.063481 6.744474 7.053208 0.000000 35 H 3.613531 6.025974 5.736114 6.111880 0.000000 36 H 2.397181 4.077635 3.483107 7.276337 2.907734 37 H 4.512242 2.809599 2.350202 5.814723 6.677644 38 H 7.103115 6.544176 6.955828 3.065862 8.313545 39 H 8.181759 8.505019 9.069300 2.556008 8.560894 40 H 8.846232 8.634949 8.783185 3.457412 9.236981 41 H 6.305438 7.084484 7.921146 2.378097 6.926500 42 H 7.304509 6.899243 7.882985 3.943607 8.962076 43 H 9.693036 9.471095 10.182572 4.654095 10.630052 44 H 5.069518 5.753121 6.985870 4.022446 6.680832 45 H 8.259617 8.383887 9.548995 4.866253 9.625365 36 37 38 39 40 36 H 0.000000 37 H 5.236991 0.000000 38 H 8.536642 4.975131 0.000000 39 H 9.685824 7.502566 3.048057 0.000000 40 H 9.968710 6.798217 2.372888 2.727579 0.000000 41 H 8.070085 6.914760 3.934203 2.539315 4.790561 42 H 9.256123 6.303765 2.580929 3.057107 4.211933 43 H 11.388014 8.344399 3.456696 2.340394 3.228166 44 H 7.241260 6.423090 4.883127 4.610162 6.498162 45 H 10.347372 8.297981 4.659119 3.463255 5.653867 41 42 43 44 45 41 H 0.000000 42 H 3.058747 0.000000 43 H 4.242372 2.864050 0.000000 44 H 2.304555 3.457569 5.732895 0.000000 45 H 2.927408 2.324807 3.321021 3.362009 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950725 -1.103705 -0.883550 2 8 0 2.322235 0.157949 -1.409198 3 8 0 0.703193 -1.094274 -0.249724 4 6 0 3.010202 -1.543595 0.139867 5 6 0 2.418346 1.212116 -0.424158 6 6 0 -0.394250 -0.792618 -1.109089 7 6 0 3.107031 -0.515098 1.263574 8 8 0 2.743041 -2.795731 0.764218 9 6 0 3.419175 0.871005 0.683369 10 6 0 2.774884 2.461560 -1.224386 11 6 0 -1.646584 -0.716203 -0.256834 12 8 0 4.170846 -0.850201 2.152036 13 8 0 4.742027 0.891741 0.168450 14 8 0 1.798711 2.718970 -2.222250 15 6 0 -2.924585 -0.633651 -1.105692 16 8 0 -1.545311 0.454668 0.561392 17 6 0 -4.134315 -0.448825 -0.191564 18 8 0 -3.047296 -1.825053 -1.866537 19 6 0 -2.617152 0.583110 1.484349 20 6 0 -3.939063 0.744286 0.733514 21 8 0 -5.273694 -0.301044 -1.030255 22 8 0 -2.426455 1.736690 2.245646 23 8 0 -5.056387 0.783906 1.611664 24 1 0 1.935714 -1.772803 -1.758649 25 1 0 3.973217 -1.564546 -0.387386 26 1 0 1.430852 1.350609 0.035194 27 1 0 -0.517017 -1.580224 -1.865168 28 1 0 -0.236618 0.167577 -1.615406 29 1 0 2.149303 -0.488455 1.800180 30 1 0 2.884324 -3.501858 0.115178 31 1 0 3.309249 1.620973 1.485242 32 1 0 2.788795 3.332586 -0.561543 33 1 0 3.777047 2.340609 -1.656111 34 1 0 -1.696559 -1.616092 0.376595 35 1 0 4.105354 -1.811056 2.288366 36 1 0 5.275474 0.416108 0.830463 37 1 0 1.737058 1.896400 -2.735265 38 1 0 -2.855250 0.246737 -1.765090 39 1 0 -4.238629 -1.354649 0.428647 40 1 0 -3.942742 -1.806991 -2.244839 41 1 0 -2.656439 -0.318649 2.123196 42 1 0 -3.869606 1.666054 0.136966 43 1 0 -6.028041 -0.124480 -0.444355 44 1 0 -1.600982 1.633044 2.745995 45 1 0 -4.918277 1.537863 2.207856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4154133 0.1250778 0.1228035 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2272.9457883562 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1297.88464370 A.U. after 9 cycles Convg = 0.7330D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000385764 RMS 0.000068339 Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.77D+00 RLast= 4.25D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00253 0.00274 0.00340 0.00410 0.00448 Eigenvalues --- 0.00558 0.00601 0.00673 0.00751 0.00788 Eigenvalues --- 0.00968 0.01195 0.01266 0.01318 0.01349 Eigenvalues --- 0.01366 0.01400 0.01423 0.02820 0.02866 Eigenvalues --- 0.03087 0.03342 0.04246 0.04433 0.04698 Eigenvalues --- 0.04769 0.04800 0.04855 0.04920 0.04963 Eigenvalues --- 0.05212 0.05256 0.05299 0.05467 0.05603 Eigenvalues --- 0.05651 0.05851 0.05885 0.05984 0.06041 Eigenvalues --- 0.06314 0.06514 0.06518 0.06685 0.06796 Eigenvalues --- 0.07000 0.07032 0.07740 0.07871 0.08457 Eigenvalues --- 0.09032 0.09180 0.09935 0.11024 0.11168 Eigenvalues --- 0.11426 0.11774 0.12316 0.13675 0.13953 Eigenvalues --- 0.14220 0.14643 0.15649 0.15964 0.16030 Eigenvalues --- 0.16057 0.16122 0.16358 0.16847 0.17040 Eigenvalues --- 0.17361 0.17576 0.17799 0.17913 0.18653 Eigenvalues --- 0.19112 0.19408 0.19751 0.20448 0.20873 Eigenvalues --- 0.22261 0.23479 0.25718 0.26303 0.26724 Eigenvalues --- 0.26843 0.27176 0.27275 0.27639 0.28220 Eigenvalues --- 0.28680 0.30109 0.30834 0.33959 0.34051 Eigenvalues --- 0.34196 0.34236 0.34280 0.34309 0.34350 Eigenvalues --- 0.34353 0.34378 0.34390 0.34417 0.34486 Eigenvalues --- 0.34624 0.34785 0.36911 0.37853 0.37992 Eigenvalues --- 0.38599 0.39571 0.40459 0.41152 0.41373 Eigenvalues --- 0.41485 0.41675 0.42357 0.42623 0.43988 Eigenvalues --- 0.45706 0.50925 0.51104 0.51298 0.51347 Eigenvalues --- 0.51411 0.51573 0.51607 0.519111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.352 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.73829 -0.45995 -1.00065 0.42153 0.40791 DIIS coeff's: -0.10162 0.00953 0.02271 -0.03986 0.02644 DIIS coeff's: -0.02304 0.02841 -0.01487 -0.01484 Cosine: 0.667 > 0.500 Length: 0.911 GDIIS step was calculated using 14 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00318417 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67655 -0.00011 -0.00032 -0.00004 -0.00036 2.67619 R2 2.64438 -0.00004 0.00001 0.00010 0.00011 2.64449 R3 2.90513 -0.00011 -0.00010 -0.00017 -0.00026 2.90487 R4 2.08189 0.00003 0.00009 0.00009 0.00019 2.08207 R5 2.73247 0.00018 0.00007 0.00047 0.00055 2.73302 R6 2.69502 0.00004 -0.00024 0.00031 0.00007 2.69509 R7 2.88448 0.00021 0.00007 0.00057 0.00064 2.88512 R8 2.69181 0.00020 -0.00003 0.00028 0.00025 2.69205 R9 2.07512 -0.00006 -0.00011 -0.00008 -0.00019 2.07493 R10 2.89359 -0.00015 -0.00043 -0.00009 -0.00052 2.89306 R11 2.88367 -0.00001 0.00038 -0.00053 -0.00014 2.88353 R12 2.07468 0.00006 0.00012 0.00003 0.00014 2.07483 R13 2.86623 -0.00009 -0.00010 -0.00025 -0.00035 2.86588 R14 2.07616 0.00000 0.00007 -0.00004 0.00003 2.07619 R15 2.07283 0.00000 0.00008 -0.00003 0.00005 2.07288 R16 2.90019 -0.00004 0.00006 -0.00018 -0.00011 2.90008 R17 2.69467 0.00004 -0.00033 0.00011 -0.00022 2.69445 R18 2.07517 0.00003 0.00012 -0.00002 0.00010 2.07527 R19 1.83199 -0.00002 -0.00011 0.00005 -0.00006 1.83193 R20 2.68282 -0.00006 0.00009 -0.00016 -0.00007 2.68275 R21 2.08516 0.00003 0.00001 0.00006 0.00008 2.08524 R22 2.68242 0.00032 0.00036 -0.00003 0.00033 2.68275 R23 2.06857 0.00010 -0.00002 0.00002 0.00000 2.06857 R24 2.07470 -0.00004 -0.00009 -0.00001 -0.00010 2.07460 R25 2.90346 0.00012 0.00058 0.00037 0.00095 2.90441 R26 2.70613 -0.00020 -0.00020 -0.00034 -0.00054 2.70559 R27 2.08173 0.00004 0.00007 0.00006 0.00013 2.08186 R28 1.83811 -0.00001 -0.00019 0.00008 -0.00011 1.83800 R29 1.84096 -0.00013 -0.00024 -0.00008 -0.00031 1.84065 R30 1.83567 -0.00014 -0.00031 -0.00003 -0.00034 1.83533 R31 2.88654 -0.00004 -0.00021 -0.00038 -0.00060 2.88594 R32 2.68140 0.00009 -0.00051 0.00053 0.00002 2.68143 R33 2.08273 0.00006 0.00031 -0.00005 0.00025 2.08298 R34 2.68394 -0.00021 -0.00054 -0.00013 -0.00066 2.68328 R35 2.87674 0.00000 0.00016 0.00002 0.00016 2.87690 R36 2.68808 -0.00008 -0.00040 -0.00011 -0.00051 2.68758 R37 2.08390 0.00009 0.00027 0.00014 0.00041 2.08431 R38 1.83728 0.00001 0.00008 -0.00001 0.00007 1.83735 R39 2.88898 -0.00008 -0.00011 -0.00010 -0.00021 2.88877 R40 2.63662 0.00005 -0.00005 0.00016 0.00010 2.63672 R41 2.08970 0.00001 0.00010 -0.00003 0.00007 2.08977 R42 2.68656 0.00001 -0.00011 0.00006 -0.00005 2.68650 R43 2.07900 0.00002 0.00004 0.00001 0.00005 2.07905 R44 1.83556 0.00008 0.00013 0.00013 0.00026 1.83582 R45 1.83459 -0.00005 -0.00007 -0.00004 -0.00010 1.83449 R46 1.83505 -0.00003 -0.00006 -0.00001 -0.00007 1.83498 A1 1.97789 -0.00002 -0.00036 0.00027 -0.00009 1.97780 A2 1.89777 -0.00002 -0.00019 -0.00025 -0.00044 1.89733 A3 1.82325 -0.00002 0.00002 -0.00006 -0.00003 1.82322 A4 1.89104 0.00001 0.00045 -0.00030 0.00015 1.89119 A5 1.93022 -0.00002 -0.00042 -0.00003 -0.00046 1.92976 A6 1.94378 0.00006 0.00049 0.00040 0.00089 1.94468 A7 1.99766 0.00002 -0.00030 0.00007 -0.00025 1.99741 A8 1.99822 -0.00014 -0.00089 0.00010 -0.00080 1.99742 A9 1.91878 0.00000 -0.00055 0.00006 -0.00050 1.91828 A10 1.99771 0.00002 0.00026 0.00018 0.00043 1.99814 A11 1.86524 -0.00002 0.00005 -0.00004 0.00001 1.86525 A12 1.85617 -0.00002 -0.00030 -0.00018 -0.00047 1.85570 A13 1.88673 0.00000 -0.00012 0.00016 0.00005 1.88677 A14 1.93710 0.00001 0.00065 -0.00018 0.00046 1.93756 A15 1.95387 0.00000 -0.00062 0.00003 -0.00060 1.95327 A16 1.82887 -0.00000 0.00016 -0.00058 -0.00042 1.82845 A17 1.89358 -0.00003 -0.00023 0.00013 -0.00009 1.89349 A18 1.99214 0.00006 0.00069 0.00060 0.00129 1.99343 A19 1.88954 -0.00004 0.00005 -0.00012 -0.00008 1.88946 A20 1.90316 0.00001 -0.00006 -0.00008 -0.00016 1.90301 A21 1.88330 0.00002 0.00075 -0.00032 0.00042 1.88372 A22 1.92734 0.00002 -0.00008 0.00022 0.00013 1.92747 A23 1.93127 -0.00003 -0.00030 0.00003 -0.00026 1.93101 A24 1.90767 -0.00002 0.00011 -0.00042 -0.00031 1.90736 A25 1.91126 0.00002 -0.00031 0.00054 0.00023 1.91148 A26 1.90280 -0.00001 -0.00015 -0.00005 -0.00020 1.90260 A27 1.92106 -0.00001 0.00003 0.00038 0.00041 1.92147 A28 1.92588 0.00006 0.00089 -0.00021 0.00069 1.92657 A29 1.89733 -0.00004 -0.00080 -0.00040 -0.00120 1.89613 A30 1.87136 -0.00002 -0.00062 0.00037 -0.00025 1.87112 A31 1.91793 0.00001 -0.00001 -0.00014 -0.00015 1.91778 A32 1.93038 0.00000 0.00052 0.00001 0.00053 1.93091 A33 1.89599 0.00011 0.00032 0.00030 0.00062 1.89661 A34 1.91953 0.00001 -0.00014 0.00011 -0.00005 1.91948 A35 1.92137 -0.00010 -0.00096 -0.00007 -0.00103 1.92034 A36 1.88505 0.00000 0.00045 -0.00015 0.00031 1.88536 A37 1.91753 0.00006 0.00028 0.00025 0.00054 1.91807 A38 1.89532 -0.00002 -0.00042 0.00015 -0.00027 1.89505 A39 1.92461 0.00005 0.00080 -0.00029 0.00051 1.92512 A40 1.93526 -0.00015 -0.00006 -0.00040 -0.00046 1.93480 A41 1.91447 -0.00015 0.00009 0.00011 0.00019 1.91466 A42 1.90634 0.00003 -0.00014 -0.00030 -0.00044 1.90590 A43 1.86515 0.00021 -0.00024 0.00044 0.00020 1.86535 A44 1.95119 0.00007 0.00055 0.00011 0.00065 1.95184 A45 1.89039 -0.00001 -0.00017 0.00007 -0.00011 1.89028 A46 1.95957 -0.00010 -0.00106 -0.00003 -0.00108 1.95850 A47 1.87954 -0.00001 0.00019 -0.00009 0.00010 1.87964 A48 1.89589 0.00007 0.00042 0.00038 0.00080 1.89669 A49 1.90770 0.00002 0.00012 0.00001 0.00011 1.90781 A50 1.90058 -0.00001 -0.00018 -0.00008 -0.00025 1.90032 A51 1.92046 0.00002 0.00054 -0.00020 0.00035 1.92080 A52 1.84340 0.00012 0.00092 0.00005 0.00096 1.84436 A53 1.83033 -0.00003 0.00060 -0.00038 0.00022 1.83055 A54 1.83522 0.00039 0.00108 0.00024 0.00132 1.83654 A55 1.91200 -0.00003 -0.00035 -0.00029 -0.00067 1.91133 A56 1.89976 -0.00007 -0.00049 -0.00005 -0.00052 1.89924 A57 1.89773 -0.00005 -0.00085 -0.00015 -0.00099 1.89673 A58 1.93264 0.00009 0.00060 0.00024 0.00084 1.93348 A59 1.88727 0.00007 0.00092 0.00036 0.00128 1.88855 A60 1.93408 -0.00001 0.00016 -0.00011 0.00003 1.93411 A61 1.97347 -0.00000 0.00029 -0.00027 0.00001 1.97348 A62 1.93577 -0.00009 -0.00066 -0.00032 -0.00102 1.93475 A63 1.86929 0.00016 0.00086 0.00085 0.00172 1.87101 A64 1.88820 -0.00001 -0.00007 -0.00028 -0.00037 1.88784 A65 1.96016 -0.00006 -0.00008 -0.00003 -0.00009 1.96007 A66 1.89036 -0.00000 -0.00043 -0.00007 -0.00050 1.88986 A67 1.91896 -0.00000 0.00043 -0.00016 0.00025 1.91921 A68 1.84698 0.00006 0.00038 0.00028 0.00066 1.84765 A69 1.92082 0.00004 0.00002 0.00023 0.00024 1.92106 A70 1.90308 0.00000 -0.00008 0.00008 0.00001 1.90309 A71 1.90550 0.00001 0.00018 0.00012 0.00030 1.90580 A72 1.87444 -0.00008 -0.00027 -0.00035 -0.00062 1.87382 A73 1.91664 -0.00003 -0.00015 -0.00014 -0.00029 1.91634 A74 1.94320 0.00006 0.00030 0.00006 0.00036 1.94356 A75 1.90364 0.00004 0.00001 0.00016 0.00013 1.90376 A76 1.87172 -0.00000 -0.00016 0.00000 -0.00015 1.87157 A77 1.91267 -0.00004 -0.00032 -0.00015 -0.00046 1.91221 A78 1.95967 -0.00007 -0.00003 -0.00013 -0.00015 1.95952 A79 1.87555 0.00002 -0.00004 -0.00000 -0.00003 1.87551 A80 1.94036 0.00005 0.00052 0.00013 0.00064 1.94100 A81 1.86011 -0.00002 -0.00032 -0.00008 -0.00040 1.85971 A82 1.88511 0.00005 0.00044 -0.00000 0.00043 1.88554 A83 1.86408 0.00002 0.00002 0.00012 0.00014 1.86421 D1 1.04692 -0.00003 -0.00121 -0.00087 -0.00208 1.04484 D2 -1.05700 -0.00002 -0.00141 -0.00049 -0.00190 -1.05890 D3 -3.13401 -0.00007 -0.00191 -0.00080 -0.00271 -3.13671 D4 1.10634 0.00001 0.00248 -0.00175 0.00074 1.10708 D5 -3.06912 -0.00001 0.00233 -0.00210 0.00023 -3.06890 D6 -0.93412 0.00006 0.00297 -0.00183 0.00114 -0.93298 D7 1.03676 -0.00000 0.00057 -0.00002 0.00055 1.03731 D8 3.12425 -0.00000 -0.00004 -0.00008 -0.00013 3.12411 D9 -1.00683 0.00001 0.00097 -0.00022 0.00075 -1.00608 D10 -1.11995 0.00003 0.00084 -0.00001 0.00084 -1.11912 D11 0.96753 0.00002 0.00023 -0.00007 0.00016 0.96769 D12 3.11964 0.00004 0.00125 -0.00021 0.00104 3.12068 D13 3.03653 0.00000 0.00076 -0.00001 0.00075 3.03727 D14 -1.15917 -0.00000 0.00015 -0.00008 0.00006 -1.15911 D15 0.99294 0.00001 0.00117 -0.00022 0.00095 0.99389 D16 1.00842 0.00001 0.00137 0.00022 0.00158 1.01000 D17 -3.10666 0.00008 0.00195 0.00059 0.00254 -3.10412 D18 -1.07567 0.00008 0.00184 0.00027 0.00210 -1.07357 D19 -3.06622 0.00002 -0.00039 -0.00240 -0.00279 -3.06901 D20 1.13292 0.00002 -0.00092 -0.00183 -0.00275 1.13017 D21 -0.97551 0.00004 -0.00048 -0.00193 -0.00241 -0.97792 D22 -0.98666 0.00002 -0.00017 0.00048 0.00032 -0.98634 D23 -3.04860 0.00001 0.00003 -0.00009 -0.00006 -3.04866 D24 1.11482 -0.00000 -0.00066 0.00029 -0.00037 1.11445 D25 3.12475 0.00000 0.00006 0.00034 0.00039 3.12515 D26 1.06282 -0.00001 0.00026 -0.00023 0.00002 1.06283 D27 -1.05695 -0.00002 -0.00043 0.00014 -0.00029 -1.05724 D28 1.04348 -0.00000 -0.00048 0.00056 0.00008 1.04355 D29 -1.01846 -0.00001 -0.00028 -0.00001 -0.00030 -1.01876 D30 -3.13823 -0.00003 -0.00097 0.00037 -0.00060 -3.13883 D31 1.25349 -0.00002 -0.00444 0.00018 -0.00425 1.24924 D32 -2.90752 -0.00001 -0.00520 0.00025 -0.00495 -2.91247 D33 -0.85946 -0.00001 -0.00516 0.00024 -0.00493 -0.86438 D34 -0.89958 0.00003 -0.00084 0.00061 -0.00022 -0.89980 D35 1.21570 0.00005 -0.00120 0.00094 -0.00026 1.21544 D36 -2.96526 0.00005 -0.00051 0.00045 -0.00005 -2.96531 D37 -2.97347 -0.00001 -0.00107 0.00092 -0.00015 -2.97362 D38 -0.85819 0.00001 -0.00143 0.00125 -0.00018 -0.85838 D39 1.24404 0.00001 -0.00074 0.00076 0.00002 1.24406 D40 1.18689 -0.00003 -0.00145 0.00071 -0.00075 1.18614 D41 -2.98102 -0.00001 -0.00181 0.00104 -0.00078 -2.98180 D42 -0.87879 -0.00001 -0.00113 0.00055 -0.00058 -0.87937 D43 1.00620 -0.00004 0.00423 0.00132 0.00555 1.01175 D44 3.06214 0.00004 0.00394 0.00168 0.00563 3.06777 D45 -1.15164 -0.00005 0.00369 0.00165 0.00535 -1.14629 D46 -3.13346 0.00000 0.00398 0.00131 0.00529 -3.12817 D47 -1.07752 0.00008 0.00370 0.00168 0.00537 -1.07215 D48 0.99188 -0.00001 0.00344 0.00165 0.00509 0.99697 D49 -1.01816 -0.00001 0.00444 0.00150 0.00594 -1.01222 D50 1.03777 0.00007 0.00416 0.00187 0.00602 1.04380 D51 3.10718 -0.00002 0.00390 0.00184 0.00574 3.11292 D52 -2.97131 -0.00001 0.00105 -0.00040 0.00065 -2.97067 D53 1.21100 0.00003 0.00143 -0.00033 0.00110 1.21209 D54 -0.86840 -0.00004 0.00044 -0.00025 0.00019 -0.86821 D55 -0.87483 0.00001 0.00143 -0.00057 0.00087 -0.87396 D56 -2.97571 0.00005 0.00181 -0.00050 0.00132 -2.97439 D57 1.22808 -0.00001 0.00083 -0.00042 0.00041 1.22849 D58 1.20857 -0.00000 0.00113 -0.00056 0.00058 1.20914 D59 -0.89231 0.00004 0.00151 -0.00049 0.00103 -0.89128 D60 -2.97170 -0.00002 0.00053 -0.00041 0.00012 -2.97159 D61 0.91099 -0.00003 0.00059 -0.00085 -0.00027 0.91072 D62 -1.20659 0.00004 0.00170 -0.00099 0.00071 -1.20588 D63 2.97032 -0.00004 0.00081 -0.00088 -0.00008 2.97025 D64 3.00625 0.00002 0.00132 -0.00066 0.00065 3.00690 D65 0.88867 0.00010 0.00242 -0.00079 0.00163 0.89030 D66 -1.21760 0.00002 0.00154 -0.00069 0.00085 -1.21676 D67 -1.17802 0.00002 0.00156 -0.00051 0.00105 -1.17696 D68 2.98759 0.00009 0.00267 -0.00064 0.00203 2.98962 D69 0.88132 0.00001 0.00178 -0.00053 0.00125 0.88256 D70 -0.75066 -0.00005 -0.00727 0.00068 -0.00660 -0.75726 D71 -2.84284 -0.00007 -0.00745 0.00010 -0.00734 -2.85019 D72 1.34937 -0.00007 -0.00735 0.00004 -0.00731 1.34206 D73 -2.85248 0.00000 0.00029 -0.00079 -0.00050 -2.85299 D74 -0.73602 -0.00001 -0.00033 -0.00054 -0.00088 -0.73690 D75 1.35248 0.00003 -0.00018 -0.00038 -0.00056 1.35193 D76 -0.95028 -0.00020 -0.00823 -0.00107 -0.00930 -0.95958 D77 -3.03604 -0.00007 -0.00814 -0.00125 -0.00939 -3.04543 D78 1.18161 -0.00022 -0.00808 -0.00166 -0.00974 1.17187 D79 -3.06438 0.00001 -0.00008 -0.00085 -0.00094 -3.06532 D80 1.10331 -0.00003 -0.00029 -0.00093 -0.00123 1.10209 D81 -1.00527 0.00005 0.00032 -0.00067 -0.00035 -1.00562 D82 -0.97989 -0.00005 -0.00044 -0.00098 -0.00142 -0.98131 D83 -3.09538 -0.00009 -0.00065 -0.00106 -0.00171 -3.09709 D84 1.07922 -0.00001 -0.00004 -0.00080 -0.00083 1.07839 D85 1.11860 -0.00001 0.00018 -0.00126 -0.00108 1.11752 D86 -0.99689 -0.00005 -0.00003 -0.00134 -0.00137 -0.99826 D87 -3.10547 0.00003 0.00059 -0.00108 -0.00050 -3.10597 D88 -3.06191 -0.00010 -0.00170 0.00015 -0.00155 -3.06346 D89 1.08801 0.00002 -0.00060 0.00024 -0.00037 1.08764 D90 -0.99826 -0.00000 -0.00079 0.00045 -0.00034 -0.99860 D91 0.93921 -0.00002 0.00127 0.00063 0.00188 0.94109 D92 3.08369 -0.00005 0.00134 0.00095 0.00227 3.08596 D93 -1.13168 0.00003 0.00223 0.00107 0.00330 -1.12838 D94 3.03472 -0.00007 0.00082 0.00052 0.00133 3.03605 D95 -1.10398 -0.00010 0.00088 0.00085 0.00171 -1.10226 D96 0.96383 -0.00002 0.00178 0.00097 0.00275 0.96658 D97 -1.12641 0.00001 0.00195 0.00076 0.00271 -1.12370 D98 1.01807 -0.00001 0.00202 0.00108 0.00310 1.02117 D99 3.08588 0.00007 0.00291 0.00120 0.00413 3.09001 D100 2.95063 -0.00000 -0.00619 -0.00059 -0.00680 2.94383 D101 0.84781 0.00003 -0.00582 -0.00034 -0.00615 0.84166 D102 -1.24646 -0.00011 -0.00745 -0.00088 -0.00833 -1.25479 D103 -1.10267 -0.00000 0.00068 0.00039 0.00108 -1.10159 D104 3.12869 0.00007 0.00105 0.00063 0.00169 3.13038 D105 1.00219 -0.00000 0.00062 0.00043 0.00105 1.00325 D106 -0.94063 0.00001 -0.00144 -0.00017 -0.00160 -0.94223 D107 -3.06687 0.00007 -0.00131 -0.00010 -0.00140 -3.06827 D108 1.10816 0.00003 -0.00166 -0.00016 -0.00183 1.10633 D109 -3.03163 -0.00009 -0.00201 -0.00101 -0.00302 -3.03466 D110 1.12531 -0.00003 -0.00188 -0.00094 -0.00282 1.12248 D111 -0.98285 -0.00007 -0.00224 -0.00101 -0.00325 -0.98610 D112 1.12896 -0.00005 -0.00220 -0.00074 -0.00294 1.12602 D113 -0.99728 0.00001 -0.00207 -0.00067 -0.00274 -1.00003 D114 -3.10544 -0.00003 -0.00243 -0.00074 -0.00317 -3.10861 D115 -3.07660 0.00006 0.00509 0.00228 0.00739 -3.06921 D116 -0.94733 0.00002 0.00480 0.00244 0.00723 -0.94010 D117 1.15885 -0.00002 0.00449 0.00223 0.00672 1.16556 D118 0.99821 0.00001 0.00047 -0.00025 0.00021 0.99841 D119 3.07030 -0.00000 0.00025 -0.00023 0.00001 3.07031 D120 -1.07393 0.00003 0.00086 -0.00016 0.00070 -1.07322 D121 3.06771 -0.00001 0.00022 -0.00023 -0.00002 3.06770 D122 -1.14338 -0.00002 0.00001 -0.00021 -0.00021 -1.14359 D123 0.99558 0.00001 0.00062 -0.00014 0.00048 0.99606 D124 -1.09993 -0.00000 0.00033 -0.00046 -0.00013 -1.10007 D125 0.97216 -0.00002 0.00011 -0.00044 -0.00032 0.97183 D126 3.11112 0.00001 0.00072 -0.00036 0.00036 3.11148 D127 -1.08812 -0.00005 0.00045 -0.00175 -0.00131 -1.08943 D128 3.11415 -0.00005 0.00063 -0.00188 -0.00124 3.11290 D129 1.01538 0.00000 0.00081 -0.00151 -0.00070 1.01468 D130 3.12574 0.00005 0.00078 0.00288 0.00364 3.12939 D131 1.03496 0.00004 0.00090 0.00276 0.00367 1.03864 D132 -1.06690 0.00003 0.00060 0.00277 0.00337 -1.06354 Item Value Threshold Converged? Maximum Force 0.000386 0.002500 YES RMS Force 0.000068 0.001667 YES Maximum Displacement 0.015930 0.010000 NO RMS Displacement 0.003187 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416176 0.000000 3 O 1.399403 2.352214 0.000000 4 C 1.537189 2.401050 2.382488 0.000000 5 C 2.406699 1.446253 2.878140 2.874692 0.000000 6 C 2.375719 2.893071 1.426179 3.702952 3.519397 7 C 2.508435 2.865012 2.898177 1.526737 2.510859 8 O 2.491492 3.691003 2.843915 1.424574 4.193024 9 C 2.917278 2.467415 3.478653 2.509164 1.530942 10 C 3.674625 2.354709 4.226997 4.238231 1.525896 11 C 3.671935 4.224853 2.380249 4.746840 4.502324 12 O 3.769417 4.136380 4.224706 2.424960 3.735939 13 O 3.588395 2.978546 4.518871 2.989139 2.418230 14 O 4.053561 2.739885 4.427418 5.022905 2.426146 15 C 4.901843 5.314412 3.755744 6.131715 5.693246 16 O 4.093151 4.353800 2.849218 4.995002 4.156523 17 C 6.158317 6.598752 4.880508 7.235727 6.764894 18 O 5.140316 5.738159 4.147215 6.384009 6.413520 19 C 5.416651 5.743479 4.105476 6.167869 5.425034 20 C 6.381660 6.645478 5.089190 7.342246 6.481186 21 O 7.270415 7.621081 6.080354 8.458573 7.865390 22 O 6.088058 6.201629 4.904651 6.695599 5.561831 23 O 7.674682 7.999665 6.338064 8.526312 7.761675 24 H 1.101786 1.999717 2.062903 2.194089 3.305174 25 H 2.132658 2.594463 3.306506 1.098003 3.182867 26 H 2.670617 2.074673 2.563954 3.298201 1.097951 27 H 2.696442 3.357823 2.082131 4.056232 4.297160 28 H 2.633713 2.567127 2.083275 4.068055 3.089447 29 H 2.758987 3.277098 2.578436 2.146793 2.811935 30 H 2.759455 4.003545 3.267254 1.962966 4.767637 31 H 3.857382 3.389970 4.142607 3.452083 2.146340 32 H 4.526181 3.319001 4.902758 4.931143 2.157039 33 H 3.971996 2.631245 4.815817 4.347718 2.153002 34 H 3.893091 4.743064 2.535445 4.714450 5.057725 35 H 3.902198 4.555155 4.305436 2.430506 4.399306 36 H 4.037552 3.713749 4.934584 3.075075 3.219507 37 H 3.538050 2.270903 4.026812 4.667375 2.509403 38 H 5.067417 5.189001 4.092518 6.420347 5.524441 39 H 6.328582 6.977326 4.992344 7.254604 7.184009 40 H 6.086509 6.617326 5.105102 7.352474 7.271786 41 H 5.560034 6.126753 4.187732 6.131864 5.884718 42 H 6.525771 6.558861 5.354683 7.592992 6.331077 43 H 8.049709 8.410721 6.803146 9.167534 8.551619 44 H 5.774820 5.909084 4.664525 6.184631 5.143711 45 H 7.985191 8.214260 6.678195 8.759394 7.805892 6 7 8 9 10 6 C 0.000000 7 C 4.237802 0.000000 8 O 4.167593 2.362828 0.000000 9 C 4.528726 1.534657 3.729666 0.000000 10 C 4.540351 3.894004 5.621344 2.566804 0.000000 11 C 1.516560 4.995793 4.964082 5.391652 5.528508 12 O 5.609965 1.425842 2.784351 2.383871 4.931691 13 O 5.552330 2.419406 4.237446 1.419651 2.876541 14 O 4.281676 4.931357 6.342881 3.805957 1.419649 15 C 2.534675 6.482098 6.347902 6.760907 6.483937 16 O 2.381133 4.807049 5.386891 4.986286 5.087943 17 C 3.865222 7.388301 7.329389 7.719397 7.566915 18 O 2.943826 7.025870 6.431471 7.452825 7.252469 19 C 3.681811 5.837677 6.380119 6.100551 6.321203 20 C 4.279179 7.181015 7.563578 7.362892 7.201548 21 O 4.905278 8.694043 8.585605 8.940129 8.512482 22 O 4.666648 6.061749 7.038014 6.119454 6.297728 23 O 5.622290 8.278026 8.625574 8.530952 8.497031 24 H 2.608285 3.477128 2.840698 3.893385 4.349269 25 H 4.492900 2.139714 2.087306 2.718357 4.284211 26 H 3.035891 2.792001 4.408741 2.145351 2.150960 27 H 1.098675 4.903525 4.361509 5.288968 5.247179 28 H 1.096920 4.463531 4.829867 4.373251 3.801479 29 H 3.874408 1.098187 2.596926 2.169664 4.270571 30 H 4.423299 3.208435 0.969417 4.443234 6.113692 31 H 5.123971 2.156817 4.510645 1.103460 2.888160 32 H 5.238335 4.269764 6.270019 2.828452 1.094643 33 H 5.239864 4.140318 5.771771 2.788789 1.097831 34 H 2.140894 5.009239 4.611171 5.697937 6.258902 35 H 5.730205 1.930900 2.272068 3.201042 5.691481 36 H 6.111912 2.400399 4.092273 1.916886 3.828759 37 H 3.796829 4.871978 5.945979 3.950698 1.919078 38 H 2.749329 6.729899 6.854663 6.762582 6.069657 39 H 4.175671 7.439686 7.134046 7.977858 8.150766 40 H 3.861016 7.978584 7.395319 8.362185 8.021499 41 H 3.974176 5.836233 6.097974 6.361261 6.961449 42 H 4.433268 7.398989 8.002722 7.355241 6.828641 43 H 5.711345 9.302634 9.248075 9.566897 9.205870 44 H 4.713221 5.392766 6.519774 5.489832 5.971851 45 H 6.074250 8.344890 8.924794 8.508644 8.476691 11 12 13 14 15 11 C 0.000000 12 O 6.298748 0.000000 13 O 6.601405 2.702011 0.000000 14 O 5.241442 6.123877 4.210722 0.000000 15 C 1.536947 7.811450 7.919020 5.891559 0.000000 16 O 1.431738 6.077905 6.317107 4.899778 2.422266 17 C 2.502471 8.640864 8.984851 7.019020 1.527176 18 O 2.404699 8.317217 8.492458 6.643625 1.418950 19 C 2.378961 6.974660 7.486271 6.142540 2.877837 20 C 2.892088 8.389845 8.703222 6.742788 2.511012 21 O 3.732515 9.983751 10.159070 7.777841 2.374766 22 O 3.589451 7.094615 7.517728 6.222020 4.134188 23 O 4.166756 9.391365 9.908248 8.082363 3.732521 24 H 4.023536 4.599069 4.323649 4.518922 5.030790 25 H 5.685126 2.646462 2.634137 5.145342 6.996322 26 H 3.717996 4.101719 3.344708 2.662126 4.919798 27 H 2.146525 6.215846 6.153525 4.890427 2.694409 28 H 2.148229 5.885592 5.335169 3.313360 2.850343 29 H 4.323494 2.083888 3.360372 5.153834 5.849298 30 H 5.328339 3.585445 4.773535 6.734606 6.588071 31 H 5.750076 2.699687 2.078478 4.150488 7.118061 32 H 6.014863 5.172243 3.206876 2.028775 6.977900 33 H 6.377532 4.986771 2.524631 2.092805 7.347027 34 H 1.101672 6.179828 6.913884 6.140449 2.161417 35 H 6.384939 0.972628 3.497650 6.798478 7.895410 36 H 7.098679 2.139841 0.974029 5.169465 8.490772 37 H 4.940696 6.117457 4.302430 0.971214 5.544758 38 H 2.159190 8.117945 7.863129 5.280680 1.102266 39 H 2.753584 8.598451 9.259259 7.742489 2.144546 40 H 3.227039 9.276594 9.406693 7.305566 1.926899 41 H 2.616072 6.853847 7.752308 6.920456 3.255931 42 H 3.280442 8.665812 8.648218 6.221520 2.777094 43 H 4.424597 10.550342 10.834939 8.507140 3.214108 44 H 3.813709 6.321017 6.895853 6.114260 4.661477 45 H 4.675632 9.406019 9.900456 8.125885 4.434235 16 17 18 19 20 16 O 0.000000 17 C 2.843921 0.000000 18 O 3.653372 2.425550 0.000000 19 C 1.419930 2.485120 4.149143 0.000000 20 C 2.417171 1.522390 3.762392 1.528672 0.000000 21 O 4.125077 1.422204 2.825980 3.763174 2.446174 22 O 2.292516 3.692102 5.475324 1.395292 2.357253 23 O 3.679190 2.370886 4.790195 2.450552 1.421637 24 H 4.739418 6.403487 4.977074 6.065769 6.857713 25 H 5.954933 8.185885 7.174884 7.183160 8.319703 26 H 3.154410 5.854427 5.806812 4.370653 5.451430 27 H 3.329080 4.140964 2.538518 4.505731 4.883121 28 H 2.555650 4.194591 3.452633 3.929419 4.420997 29 H 4.011599 6.593578 6.497125 4.900290 6.306354 30 H 5.954689 7.654991 6.467565 6.986720 8.057469 31 H 5.080342 7.908463 7.967716 6.021605 7.344065 32 H 5.326693 7.901078 7.895405 6.406371 7.329272 33 H 6.066290 8.512263 7.988398 7.338421 8.232759 34 H 2.084536 2.760683 2.627060 2.628919 3.274506 35 H 6.329381 8.712447 8.271075 7.183484 8.584068 36 H 6.829486 9.506363 9.028225 7.926717 9.224679 37 H 4.870701 6.811707 6.116869 6.203380 6.748032 38 H 2.677198 2.144559 2.083279 3.274120 2.767170 39 H 3.245219 1.102969 2.629939 2.736700 2.141879 40 H 4.328952 2.468084 0.972285 4.622803 3.920727 41 H 2.066792 2.749321 4.284180 1.105857 2.169087 42 H 2.654767 2.156312 4.106249 2.134577 1.100186 43 H 4.628883 1.937452 3.718139 3.978577 2.547102 44 H 2.483496 4.402677 5.944504 1.930766 3.210034 45 H 3.907245 3.212289 5.604969 2.595702 1.939708 21 22 23 24 25 21 O 0.000000 22 O 4.794299 0.000000 23 O 2.862351 2.867385 0.000000 24 H 7.390965 6.884814 8.170113 0.000000 25 H 9.355040 7.673138 9.543976 2.465787 0.000000 26 H 6.989554 4.467551 6.702965 3.635795 3.890660 27 H 4.994977 5.615843 6.185362 2.459198 4.725421 28 H 5.094286 4.706657 5.831591 2.915872 4.714549 29 H 7.948629 5.114906 7.324170 3.788246 3.044287 30 H 8.832804 7.759562 9.144041 2.720092 2.280992 31 H 9.151944 5.794850 8.413723 4.891929 3.755016 32 H 8.861949 6.141563 8.536283 5.312828 5.040670 33 H 9.446990 7.357240 9.546078 4.505068 4.111402 34 H 4.061498 3.907896 4.309026 4.214630 5.722052 35 H 10.063697 7.437429 9.548125 4.597059 2.696664 36 H 10.738472 7.949549 10.372895 4.760201 2.666136 37 H 7.540355 6.493640 8.138406 3.808021 4.750043 38 H 2.590336 4.297498 4.065287 5.195124 7.195685 39 H 2.076129 4.016278 2.577966 6.557623 8.251981 40 H 2.348733 5.917012 4.776274 5.892670 8.130977 41 H 4.097004 2.072112 2.689512 6.187027 7.202003 42 H 2.684705 2.555686 2.088835 7.005529 8.499176 43 H 0.971476 4.860535 2.443419 8.234573 10.103932 44 H 5.611463 0.970768 3.733536 6.667635 7.157969 45 H 3.738170 2.500769 0.971028 8.583096 9.773249 26 27 28 29 30 26 H 0.000000 27 H 3.995951 0.000000 28 H 2.624321 1.787590 0.000000 29 H 2.646765 4.660042 4.215268 0.000000 30 H 5.064236 4.376913 5.116971 3.528402 0.000000 31 H 2.388543 6.007207 4.927020 2.427856 5.320651 32 H 2.477790 6.061113 4.501953 4.537072 6.868603 33 H 3.056718 5.810662 4.557571 4.754698 6.170736 34 H 4.324193 2.533849 3.046945 4.254276 4.957318 35 H 4.713677 6.220080 6.165501 2.409324 3.018636 36 H 4.035250 6.691606 6.033495 3.397255 4.649634 37 H 2.842726 4.232096 2.851191 5.144305 6.217923 38 H 4.776317 2.966722 2.622545 6.187312 7.103881 39 H 6.292682 4.374303 4.742472 6.589718 7.438247 40 H 6.635904 3.452340 4.247376 7.429071 7.411589 41 H 4.886964 4.698981 4.479888 4.825068 6.697830 42 H 5.313104 5.074339 4.300218 6.608647 8.500923 43 H 7.618615 5.873397 5.915314 8.488351 9.542308 44 H 4.083545 5.725126 4.799381 4.420858 7.312276 45 H 6.717866 6.757758 6.196604 7.371311 9.522011 31 32 33 34 35 31 H 0.000000 32 H 2.718047 0.000000 33 H 3.261026 1.777174 0.000000 34 H 6.064941 6.746736 7.050950 0.000000 35 H 3.612142 6.025635 5.741511 6.112944 0.000000 36 H 2.397418 4.074135 3.485787 7.278509 2.912848 37 H 4.516226 2.810640 2.348116 5.815451 6.686478 38 H 7.102062 6.544142 6.948233 3.065761 8.313167 39 H 8.181703 8.506537 9.064161 2.552207 8.558395 40 H 8.846019 8.636711 8.776602 3.455524 9.235778 41 H 6.310738 7.090041 7.923015 2.378897 6.929217 42 H 7.308588 6.904495 7.881017 3.942279 8.963310 43 H 9.694331 9.473920 10.178102 4.652881 10.629701 44 H 5.079092 5.761887 6.992711 4.024278 6.686577 45 H 8.267598 8.391242 9.550798 4.867390 9.630325 36 37 38 39 40 36 H 0.000000 37 H 5.241888 0.000000 38 H 8.534814 4.968697 0.000000 39 H 9.685256 7.498549 3.048697 0.000000 40 H 9.967000 6.795090 2.376727 2.726333 0.000000 41 H 8.076378 6.915706 3.933856 2.537157 4.789721 42 H 9.259082 6.298770 2.577625 3.056928 4.210724 43 H 11.388873 8.339555 3.458215 2.342787 3.231050 44 H 7.251782 6.425936 4.881817 4.608669 6.498245 45 H 10.355279 8.295193 4.656883 3.464610 5.652417 41 42 43 44 45 41 H 0.000000 42 H 3.058561 0.000000 43 H 4.239100 2.860662 0.000000 44 H 2.304997 3.457358 5.728524 0.000000 45 H 2.929293 2.324213 3.314088 3.362484 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951052 -1.102645 -0.883934 2 8 0 2.323468 0.158876 -1.408744 3 8 0 0.704290 -1.092107 -0.248478 4 6 0 3.011403 -1.544190 0.137657 5 6 0 2.419512 1.212528 -0.422721 6 6 0 -0.393254 -0.788953 -1.107246 7 6 0 3.109598 -0.516330 1.262284 8 8 0 2.744347 -2.796514 0.761977 9 6 0 3.421138 0.870390 0.683386 10 6 0 2.773485 2.462693 -1.222815 11 6 0 -1.645890 -0.715029 -0.255546 12 8 0 4.173803 -0.851621 2.150020 13 8 0 4.742990 0.892150 0.166045 14 8 0 1.791460 2.723022 -2.214409 15 6 0 -2.923066 -0.632015 -1.106508 16 8 0 -1.546349 0.454551 0.564240 17 6 0 -4.133621 -0.451075 -0.193226 18 8 0 -3.042182 -1.821797 -1.870479 19 6 0 -2.619582 0.581513 1.485247 20 6 0 -3.940468 0.741862 0.732659 21 8 0 -5.274041 -0.305459 -1.030426 22 8 0 -2.431629 1.735353 2.246932 23 8 0 -5.058928 0.779985 1.609383 24 1 0 1.933401 -1.770742 -1.759872 25 1 0 3.973732 -1.564884 -0.390647 26 1 0 1.432207 1.349642 0.037630 27 1 0 -0.515714 -1.574802 -1.865224 28 1 0 -0.235606 0.172373 -1.611461 29 1 0 2.151728 -0.490465 1.798784 30 1 0 2.880227 -3.502597 0.111784 31 1 0 3.311931 1.619242 1.486454 32 1 0 2.792917 3.332645 -0.558700 33 1 0 3.772960 2.340430 -1.660232 34 1 0 -1.696454 -1.616064 0.376325 35 1 0 4.105447 -1.811475 2.291487 36 1 0 5.277992 0.416455 0.826515 37 1 0 1.730814 1.904918 -2.734300 38 1 0 -2.852574 0.250087 -1.763713 39 1 0 -4.235027 -1.357522 0.426943 40 1 0 -3.939100 -1.808095 -2.245566 41 1 0 -2.659385 -0.320516 2.123744 42 1 0 -3.870695 1.663653 0.136133 43 1 0 -6.026887 -0.124662 -0.443656 44 1 0 -1.607550 1.632656 2.749663 45 1 0 -4.924047 1.535722 2.203994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4156246 0.1250570 0.1227646 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2272.9520616195 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RB+HF-LYP) = -1297.88465255 A.U. after 8 cycles Convg = 0.3996D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000156901 RMS 0.000029655 Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 3.70D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00243 0.00272 0.00356 0.00424 0.00453 Eigenvalues --- 0.00554 0.00600 0.00673 0.00746 0.00792 Eigenvalues --- 0.00973 0.01139 0.01261 0.01294 0.01324 Eigenvalues --- 0.01356 0.01373 0.01425 0.02809 0.02878 Eigenvalues --- 0.03094 0.03260 0.04240 0.04438 0.04699 Eigenvalues --- 0.04774 0.04797 0.04856 0.04917 0.04956 Eigenvalues --- 0.05198 0.05251 0.05324 0.05471 0.05588 Eigenvalues --- 0.05646 0.05851 0.05891 0.05987 0.06047 Eigenvalues --- 0.06318 0.06464 0.06515 0.06682 0.06769 Eigenvalues --- 0.06984 0.07023 0.07736 0.07867 0.08459 Eigenvalues --- 0.09030 0.09154 0.09777 0.10867 0.11045 Eigenvalues --- 0.11445 0.11721 0.12027 0.13495 0.13934 Eigenvalues --- 0.14207 0.14562 0.15635 0.15950 0.16018 Eigenvalues --- 0.16071 0.16157 0.16311 0.16672 0.17028 Eigenvalues --- 0.17426 0.17471 0.17863 0.17913 0.18528 Eigenvalues --- 0.19094 0.19405 0.19773 0.20531 0.20881 Eigenvalues --- 0.22277 0.23505 0.25723 0.26155 0.26492 Eigenvalues --- 0.26849 0.27182 0.27326 0.27645 0.28241 Eigenvalues --- 0.28525 0.29576 0.30641 0.33945 0.33976 Eigenvalues --- 0.34178 0.34232 0.34299 0.34310 0.34330 Eigenvalues --- 0.34354 0.34385 0.34389 0.34418 0.34501 Eigenvalues --- 0.34621 0.34782 0.36427 0.37743 0.37872 Eigenvalues --- 0.38602 0.39564 0.40387 0.41104 0.41241 Eigenvalues --- 0.41447 0.41638 0.42302 0.42653 0.44073 Eigenvalues --- 0.45585 0.50949 0.51112 0.51307 0.51353 Eigenvalues --- 0.51420 0.51502 0.51676 0.519511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.170 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99891 0.11159 0.04944 -0.59982 0.26165 DIIS coeff's: 0.17072 -0.03215 0.04209 0.02103 -0.02353 DIIS coeff's: 0.01659 -0.01045 0.00905 -0.00602 -0.00080 DIIS coeff's: -0.00829 Cosine: 0.619 > 0.500 Length: 0.567 GDIIS step was calculated using 16 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00364066 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67619 -0.00001 0.00001 -0.00009 -0.00009 2.67610 R2 2.64449 0.00003 0.00005 0.00003 0.00008 2.64457 R3 2.90487 -0.00003 -0.00006 -0.00009 -0.00015 2.90472 R4 2.08207 -0.00002 -0.00002 -0.00002 -0.00003 2.08204 R5 2.73302 0.00008 0.00007 0.00018 0.00025 2.73328 R6 2.69509 0.00005 -0.00002 0.00015 0.00012 2.69521 R7 2.88512 0.00008 0.00011 0.00023 0.00034 2.88546 R8 2.69205 0.00005 0.00003 0.00006 0.00009 2.69214 R9 2.07493 0.00001 -0.00005 0.00006 0.00001 2.07494 R10 2.89306 -0.00002 -0.00006 -0.00001 -0.00007 2.89299 R11 2.88353 -0.00002 0.00015 -0.00015 -0.00000 2.88352 R12 2.07483 -0.00000 0.00005 -0.00007 -0.00003 2.07480 R13 2.86588 0.00001 0.00000 0.00001 0.00002 2.86590 R14 2.07619 -0.00001 0.00002 -0.00004 -0.00002 2.07618 R15 2.07288 -0.00001 -0.00002 -0.00002 -0.00004 2.07284 R16 2.90008 -0.00004 0.00009 -0.00029 -0.00020 2.89989 R17 2.69445 -0.00001 -0.00014 0.00007 -0.00007 2.69438 R18 2.07527 0.00001 0.00004 -0.00000 0.00004 2.07531 R19 1.83193 0.00001 -0.00001 0.00001 0.00001 1.83194 R20 2.68275 0.00001 -0.00005 0.00008 0.00003 2.68278 R21 2.08524 0.00001 0.00001 0.00004 0.00005 2.08528 R22 2.68275 0.00014 0.00012 -0.00004 0.00009 2.68284 R23 2.06857 0.00009 0.00005 0.00001 0.00005 2.06863 R24 2.07460 -0.00002 -0.00004 -0.00001 -0.00005 2.07455 R25 2.90441 0.00003 0.00007 0.00021 0.00028 2.90469 R26 2.70559 -0.00004 -0.00007 -0.00010 -0.00017 2.70542 R27 2.08186 -0.00001 0.00002 -0.00003 -0.00001 2.08185 R28 1.83800 -0.00000 0.00001 -0.00001 0.00001 1.83801 R29 1.84065 0.00001 -0.00000 0.00001 0.00000 1.84065 R30 1.83533 -0.00002 -0.00011 -0.00002 -0.00012 1.83520 R31 2.88594 0.00002 -0.00005 -0.00008 -0.00014 2.88581 R32 2.68143 0.00006 -0.00011 0.00028 0.00017 2.68160 R33 2.08298 -0.00002 0.00007 -0.00010 -0.00003 2.08295 R34 2.68328 -0.00001 -0.00011 0.00000 -0.00011 2.68317 R35 2.87690 0.00000 0.00011 -0.00006 0.00005 2.87695 R36 2.68758 -0.00003 0.00002 -0.00017 -0.00015 2.68743 R37 2.08431 0.00000 -0.00000 0.00004 0.00004 2.08435 R38 1.83735 -0.00003 -0.00001 -0.00003 -0.00004 1.83732 R39 2.88877 -0.00000 0.00001 -0.00007 -0.00006 2.88871 R40 2.63672 0.00004 0.00003 0.00010 0.00013 2.63685 R41 2.08977 -0.00001 -0.00000 -0.00001 -0.00002 2.08975 R42 2.68650 -0.00000 -0.00006 0.00003 -0.00002 2.68648 R43 2.07905 0.00000 0.00001 -0.00001 0.00000 2.07906 R44 1.83582 -0.00002 -0.00002 -0.00000 -0.00003 1.83580 R45 1.83449 -0.00000 -0.00000 -0.00001 -0.00001 1.83448 R46 1.83498 -0.00001 -0.00000 -0.00002 -0.00002 1.83496 A1 1.97780 0.00000 0.00006 -0.00008 -0.00002 1.97778 A2 1.89733 -0.00002 -0.00018 0.00000 -0.00018 1.89715 A3 1.82322 0.00000 -0.00001 -0.00003 -0.00003 1.82318 A4 1.89119 0.00001 0.00018 -0.00004 0.00014 1.89133 A5 1.92976 -0.00000 -0.00005 0.00002 -0.00003 1.92973 A6 1.94468 0.00000 -0.00001 0.00012 0.00012 1.94479 A7 1.99741 0.00000 -0.00001 -0.00015 -0.00017 1.99724 A8 1.99742 0.00003 -0.00028 0.00009 -0.00018 1.99724 A9 1.91828 -0.00000 -0.00005 0.00014 0.00009 1.91836 A10 1.99814 -0.00001 0.00023 -0.00008 0.00014 1.99828 A11 1.86525 0.00000 -0.00002 -0.00004 -0.00006 1.86519 A12 1.85570 0.00001 -0.00008 -0.00012 -0.00020 1.85551 A13 1.88677 0.00001 -0.00006 0.00017 0.00011 1.88688 A14 1.93756 -0.00001 -0.00003 -0.00005 -0.00008 1.93748 A15 1.95327 0.00001 -0.00014 -0.00006 -0.00020 1.95307 A16 1.82845 0.00006 0.00005 0.00010 0.00015 1.82859 A17 1.89349 -0.00004 -0.00009 -0.00003 -0.00012 1.89337 A18 1.99343 -0.00006 0.00012 -0.00003 0.00009 1.99352 A19 1.88946 0.00002 0.00002 0.00008 0.00009 1.88956 A20 1.90301 0.00001 0.00004 -0.00005 -0.00002 1.90298 A21 1.88372 -0.00002 0.00038 -0.00027 0.00011 1.88383 A22 1.92747 0.00000 -0.00010 0.00013 0.00002 1.92749 A23 1.93101 0.00001 -0.00010 -0.00012 -0.00022 1.93079 A24 1.90736 0.00003 -0.00020 0.00027 0.00006 1.90743 A25 1.91148 -0.00003 -0.00010 -0.00004 -0.00013 1.91135 A26 1.90260 -0.00000 0.00012 0.00003 0.00015 1.90275 A27 1.92147 0.00002 0.00012 0.00003 0.00014 1.92161 A28 1.92657 0.00001 0.00000 -0.00006 -0.00005 1.92652 A29 1.89613 -0.00001 -0.00017 0.00007 -0.00010 1.89602 A30 1.87112 -0.00002 0.00004 -0.00014 -0.00010 1.87101 A31 1.91778 -0.00000 -0.00000 -0.00002 -0.00002 1.91776 A32 1.93091 0.00001 0.00003 0.00012 0.00014 1.93105 A33 1.89661 -0.00000 0.00008 -0.00015 -0.00007 1.89654 A34 1.91948 -0.00002 -0.00013 -0.00003 -0.00016 1.91933 A35 1.92034 -0.00000 -0.00004 0.00011 0.00007 1.92040 A36 1.88536 0.00001 0.00004 0.00001 0.00005 1.88541 A37 1.91807 0.00001 0.00008 -0.00005 0.00004 1.91810 A38 1.89505 -0.00001 0.00002 -0.00007 -0.00005 1.89500 A39 1.92512 -0.00000 0.00002 0.00003 0.00005 1.92518 A40 1.93480 -0.00005 0.00006 0.00013 0.00019 1.93499 A41 1.91466 -0.00013 -0.00028 0.00010 -0.00018 1.91448 A42 1.90590 0.00006 0.00006 -0.00004 0.00001 1.90591 A43 1.86535 0.00015 0.00019 -0.00007 0.00012 1.86546 A44 1.95184 -0.00002 0.00007 -0.00005 0.00002 1.95185 A45 1.89028 -0.00001 -0.00009 -0.00007 -0.00016 1.89012 A46 1.95850 0.00001 -0.00062 0.00024 -0.00037 1.95813 A47 1.87964 -0.00002 0.00026 -0.00028 -0.00002 1.87962 A48 1.89669 0.00001 0.00012 0.00002 0.00015 1.89683 A49 1.90781 0.00000 0.00020 0.00009 0.00029 1.90810 A50 1.90032 -0.00001 -0.00007 -0.00006 -0.00013 1.90019 A51 1.92080 0.00001 0.00011 -0.00002 0.00010 1.92090 A52 1.84436 -0.00002 -0.00011 0.00002 -0.00008 1.84428 A53 1.83055 0.00003 0.00015 0.00010 0.00024 1.83079 A54 1.83654 0.00014 0.00048 -0.00011 0.00037 1.83690 A55 1.91133 -0.00001 0.00027 -0.00016 0.00010 1.91143 A56 1.89924 -0.00002 -0.00031 -0.00001 -0.00031 1.89893 A57 1.89673 -0.00001 -0.00012 0.00007 -0.00005 1.89668 A58 1.93348 0.00003 0.00016 -0.00006 0.00009 1.93357 A59 1.88855 0.00001 0.00008 0.00018 0.00026 1.88881 A60 1.93411 -0.00001 -0.00007 -0.00001 -0.00008 1.93402 A61 1.97348 0.00002 0.00014 0.00012 0.00025 1.97373 A62 1.93475 -0.00002 0.00007 -0.00007 -0.00001 1.93474 A63 1.87101 0.00005 0.00009 0.00019 0.00028 1.87129 A64 1.88784 -0.00000 -0.00002 -0.00003 -0.00005 1.88779 A65 1.96007 -0.00004 -0.00019 -0.00011 -0.00029 1.95979 A66 1.88986 0.00001 -0.00008 0.00009 0.00000 1.88987 A67 1.91921 -0.00000 0.00015 -0.00007 0.00007 1.91929 A68 1.84765 -0.00000 -0.00003 0.00013 0.00010 1.84775 A69 1.92106 -0.00000 0.00013 -0.00006 0.00007 1.92113 A70 1.90309 0.00001 -0.00003 -0.00000 -0.00003 1.90306 A71 1.90580 0.00000 0.00005 0.00007 0.00012 1.90593 A72 1.87382 0.00000 -0.00006 -0.00003 -0.00009 1.87372 A73 1.91634 -0.00000 0.00001 -0.00001 0.00000 1.91634 A74 1.94356 -0.00000 -0.00010 0.00003 -0.00007 1.94349 A75 1.90376 0.00002 0.00018 0.00013 0.00030 1.90406 A76 1.87157 -0.00001 -0.00002 -0.00018 -0.00019 1.87138 A77 1.91221 -0.00001 -0.00013 0.00007 -0.00006 1.91216 A78 1.95952 -0.00002 -0.00009 -0.00003 -0.00012 1.95940 A79 1.87551 0.00000 0.00002 -0.00003 -0.00001 1.87551 A80 1.94100 0.00001 0.00003 0.00005 0.00007 1.94107 A81 1.85971 -0.00001 0.00016 -0.00037 -0.00021 1.85950 A82 1.88554 -0.00000 0.00001 0.00001 0.00002 1.88556 A83 1.86421 0.00001 -0.00002 0.00002 0.00001 1.86422 D1 1.04484 -0.00001 -0.00030 -0.00017 -0.00047 1.04437 D2 -1.05890 -0.00001 -0.00043 -0.00008 -0.00051 -1.05941 D3 -3.13671 -0.00001 -0.00033 -0.00021 -0.00054 -3.13726 D4 1.10708 0.00002 -0.00004 -0.00039 -0.00043 1.10664 D5 -3.06890 0.00000 -0.00010 -0.00047 -0.00057 -3.06947 D6 -0.93298 0.00002 -0.00003 -0.00032 -0.00035 -0.93334 D7 1.03731 0.00000 0.00006 -0.00022 -0.00016 1.03716 D8 3.12411 0.00001 0.00008 -0.00032 -0.00025 3.12386 D9 -1.00608 -0.00001 0.00017 -0.00047 -0.00030 -1.00637 D10 -1.11912 0.00001 -0.00001 -0.00010 -0.00011 -1.11922 D11 0.96769 0.00001 0.00001 -0.00021 -0.00020 0.96749 D12 3.12068 -0.00000 0.00010 -0.00035 -0.00025 3.12043 D13 3.03727 -0.00000 -0.00006 -0.00018 -0.00024 3.03704 D14 -1.15911 0.00000 -0.00005 -0.00028 -0.00033 -1.15944 D15 0.99389 -0.00001 0.00005 -0.00043 -0.00038 0.99351 D16 1.01000 0.00001 0.00052 0.00038 0.00089 1.01089 D17 -3.10412 -0.00002 0.00061 0.00037 0.00097 -3.10315 D18 -1.07357 0.00001 0.00063 0.00034 0.00097 -1.07260 D19 -3.06901 0.00005 0.00278 0.00078 0.00356 -3.06545 D20 1.13017 0.00002 0.00286 0.00054 0.00340 1.13357 D21 -0.97792 0.00002 0.00284 0.00050 0.00333 -0.97458 D22 -0.98634 -0.00001 0.00003 0.00028 0.00031 -0.98603 D23 -3.04866 -0.00000 -0.00008 0.00047 0.00039 -3.04827 D24 1.11445 -0.00001 -0.00001 0.00032 0.00031 1.11476 D25 3.12515 -0.00000 -0.00016 0.00037 0.00021 3.12536 D26 1.06283 0.00000 -0.00028 0.00056 0.00028 1.06312 D27 -1.05724 -0.00000 -0.00020 0.00041 0.00021 -1.05704 D28 1.04355 -0.00000 -0.00006 0.00041 0.00035 1.04391 D29 -1.01876 0.00000 -0.00017 0.00060 0.00043 -1.01833 D30 -3.13883 -0.00000 -0.00010 0.00045 0.00035 -3.13848 D31 1.24924 -0.00000 -0.00071 0.00030 -0.00041 1.24882 D32 -2.91247 -0.00000 -0.00070 0.00034 -0.00035 -2.91282 D33 -0.86438 0.00001 -0.00082 0.00044 -0.00038 -0.86476 D34 -0.89980 0.00001 -0.00016 -0.00034 -0.00049 -0.90029 D35 1.21544 0.00002 -0.00016 -0.00034 -0.00051 1.21493 D36 -2.96531 0.00002 -0.00013 -0.00024 -0.00037 -2.96568 D37 -2.97362 -0.00003 -0.00020 -0.00040 -0.00060 -2.97422 D38 -0.85838 -0.00002 -0.00021 -0.00040 -0.00061 -0.85899 D39 1.24406 -0.00002 -0.00018 -0.00030 -0.00047 1.24358 D40 1.18614 -0.00002 -0.00033 -0.00037 -0.00070 1.18544 D41 -2.98180 -0.00001 -0.00034 -0.00037 -0.00071 -2.98252 D42 -0.87937 -0.00001 -0.00030 -0.00027 -0.00058 -0.87995 D43 1.01175 -0.00005 0.00071 -0.00039 0.00032 1.01207 D44 3.06777 0.00002 0.00080 -0.00034 0.00046 3.06824 D45 -1.14629 -0.00003 0.00055 -0.00039 0.00016 -1.14613 D46 -3.12817 -0.00003 0.00064 -0.00042 0.00022 -3.12795 D47 -1.07215 0.00004 0.00073 -0.00036 0.00036 -1.07179 D48 0.99697 -0.00001 0.00048 -0.00042 0.00006 0.99703 D49 -1.01222 -0.00004 0.00076 -0.00038 0.00039 -1.01183 D50 1.04380 0.00003 0.00086 -0.00032 0.00053 1.04433 D51 3.11292 -0.00002 0.00061 -0.00038 0.00023 3.11315 D52 -2.97067 -0.00001 -0.00014 0.00069 0.00055 -2.97011 D53 1.21209 -0.00000 -0.00018 0.00061 0.00044 1.21253 D54 -0.86821 -0.00001 -0.00053 0.00078 0.00025 -0.86796 D55 -0.87396 0.00000 -0.00016 0.00084 0.00068 -0.87328 D56 -2.97439 0.00001 -0.00020 0.00076 0.00056 -2.97382 D57 1.22849 0.00000 -0.00055 0.00093 0.00038 1.22887 D58 1.20914 0.00001 -0.00019 0.00102 0.00083 1.20997 D59 -0.89128 0.00001 -0.00023 0.00094 0.00071 -0.89057 D60 -2.97159 0.00000 -0.00058 0.00111 0.00052 -2.97106 D61 0.91072 -0.00001 -0.00001 -0.00006 -0.00007 0.91065 D62 -1.20588 -0.00001 0.00007 -0.00014 -0.00008 -1.20596 D63 2.97025 -0.00001 -0.00002 -0.00011 -0.00013 2.97012 D64 3.00690 0.00000 0.00008 -0.00020 -0.00012 3.00678 D65 0.89030 0.00000 0.00016 -0.00028 -0.00012 0.89017 D66 -1.21676 -0.00000 0.00007 -0.00025 -0.00018 -1.21693 D67 -1.17696 -0.00000 0.00013 -0.00015 -0.00002 -1.17699 D68 2.98962 -0.00000 0.00021 -0.00024 -0.00003 2.98959 D69 0.88256 -0.00001 0.00012 -0.00020 -0.00008 0.88248 D70 -0.75726 -0.00000 -0.00122 0.00030 -0.00093 -0.75819 D71 -2.85019 -0.00002 -0.00139 0.00038 -0.00100 -2.85119 D72 1.34206 -0.00001 -0.00142 0.00042 -0.00100 1.34106 D73 -2.85299 0.00001 0.00076 -0.00017 0.00059 -2.85240 D74 -0.73690 -0.00000 0.00063 -0.00017 0.00046 -0.73644 D75 1.35193 -0.00000 0.00072 -0.00027 0.00045 1.35238 D76 -0.95958 -0.00016 -0.00477 -0.00043 -0.00520 -0.96479 D77 -3.04543 -0.00007 -0.00458 -0.00058 -0.00516 -3.05059 D78 1.17187 -0.00014 -0.00461 -0.00043 -0.00504 1.16683 D79 -3.06532 0.00001 0.00046 0.00009 0.00055 -3.06477 D80 1.10209 -0.00000 0.00030 0.00027 0.00056 1.10265 D81 -1.00562 0.00002 0.00064 0.00024 0.00088 -1.00474 D82 -0.98131 -0.00001 0.00053 -0.00005 0.00048 -0.98083 D83 -3.09709 -0.00002 0.00037 0.00013 0.00050 -3.09659 D84 1.07839 -0.00000 0.00071 0.00010 0.00081 1.07920 D85 1.11752 0.00001 0.00074 -0.00006 0.00069 1.11821 D86 -0.99826 -0.00001 0.00058 0.00012 0.00070 -0.99756 D87 -3.10597 0.00001 0.00092 0.00010 0.00102 -3.10495 D88 -3.06346 -0.00001 -0.00090 0.00004 -0.00087 -3.06433 D89 1.08764 -0.00000 -0.00044 -0.00014 -0.00058 1.08706 D90 -0.99860 -0.00000 -0.00054 -0.00011 -0.00065 -0.99925 D91 0.94109 -0.00000 -0.00059 0.00017 -0.00043 0.94066 D92 3.08596 -0.00003 -0.00072 0.00012 -0.00060 3.08536 D93 -1.12838 -0.00000 -0.00052 0.00013 -0.00039 -1.12877 D94 3.03605 -0.00001 -0.00070 0.00002 -0.00069 3.03536 D95 -1.10226 -0.00004 -0.00083 -0.00003 -0.00087 -1.10313 D96 0.96658 -0.00001 -0.00063 -0.00003 -0.00065 0.96593 D97 -1.12370 0.00001 -0.00065 0.00009 -0.00057 -1.12427 D98 1.02117 -0.00002 -0.00078 0.00003 -0.00074 1.02042 D99 3.09001 0.00000 -0.00058 0.00004 -0.00053 3.08948 D100 2.94383 0.00001 -0.00010 0.00040 0.00030 2.94413 D101 0.84166 0.00002 -0.00033 0.00064 0.00032 0.84198 D102 -1.25479 -0.00001 -0.00048 0.00047 -0.00001 -1.25480 D103 -1.10159 0.00002 0.00026 0.00030 0.00057 -1.10102 D104 3.13038 0.00001 0.00029 0.00038 0.00066 3.13104 D105 1.00325 0.00001 0.00039 0.00030 0.00069 1.00394 D106 -0.94223 -0.00000 0.00044 -0.00027 0.00018 -0.94205 D107 -3.06827 0.00001 0.00046 -0.00020 0.00026 -3.06802 D108 1.10633 0.00001 0.00050 -0.00019 0.00031 1.10664 D109 -3.03466 -0.00003 0.00041 -0.00039 0.00002 -3.03464 D110 1.12248 -0.00002 0.00042 -0.00032 0.00010 1.12258 D111 -0.98610 -0.00002 0.00047 -0.00032 0.00015 -0.98594 D112 1.12602 -0.00001 0.00040 -0.00030 0.00011 1.12612 D113 -1.00003 -0.00000 0.00041 -0.00023 0.00019 -0.99984 D114 -3.10861 -0.00000 0.00046 -0.00022 0.00024 -3.10837 D115 -3.06921 0.00001 -0.00063 0.00085 0.00023 -3.06898 D116 -0.94010 -0.00001 -0.00060 0.00083 0.00023 -0.93987 D117 1.16556 -0.00002 -0.00072 0.00081 0.00009 1.16566 D118 0.99841 -0.00001 -0.00022 -0.00007 -0.00029 0.99812 D119 3.07031 -0.00001 -0.00018 -0.00022 -0.00040 3.06991 D120 -1.07322 -0.00001 -0.00019 -0.00020 -0.00039 -1.07361 D121 3.06770 0.00000 -0.00023 -0.00012 -0.00035 3.06735 D122 -1.14359 -0.00001 -0.00018 -0.00027 -0.00045 -1.14404 D123 0.99606 -0.00001 -0.00019 -0.00025 -0.00044 0.99562 D124 -1.10007 -0.00000 -0.00038 -0.00011 -0.00049 -1.10056 D125 0.97183 -0.00001 -0.00033 -0.00026 -0.00060 0.97124 D126 3.11148 -0.00001 -0.00034 -0.00024 -0.00058 3.11090 D127 -1.08943 -0.00003 -0.00038 -0.00158 -0.00196 -1.09139 D128 3.11290 -0.00003 -0.00049 -0.00149 -0.00197 3.11093 D129 1.01468 -0.00002 -0.00040 -0.00147 -0.00187 1.01281 D130 3.12939 0.00003 0.00045 0.00188 0.00232 3.13171 D131 1.03864 0.00002 0.00028 0.00186 0.00215 1.04078 D132 -1.06354 0.00002 0.00030 0.00188 0.00218 -1.06135 Item Value Threshold Converged? Maximum Force 0.000157 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.017224 0.010000 NO RMS Displacement 0.003642 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416130 0.000000 3 O 1.399445 2.352195 0.000000 4 C 1.537110 2.400794 2.382577 0.000000 5 C 2.406645 1.446388 2.877768 2.874607 0.000000 6 C 2.375671 2.892693 1.426245 3.703001 3.518483 7 C 2.508596 2.864834 2.898540 1.526918 2.510605 8 O 2.491577 3.690907 2.844098 1.424622 4.192827 9 C 2.917423 2.467324 3.478772 2.509349 1.530904 10 C 3.674681 2.354945 4.226407 4.238467 1.525895 11 C 3.671886 4.223061 2.380404 4.747174 4.498671 12 O 3.769438 4.135971 4.225111 2.425037 3.735644 13 O 3.588441 2.978179 4.518935 2.989394 2.418264 14 O 4.053741 2.740521 4.426744 5.023205 2.426343 15 C 4.901752 5.312871 3.755770 6.131986 5.690112 16 O 4.091859 4.349669 2.849568 4.994496 4.150242 17 C 6.158336 6.596378 4.880833 7.236431 6.760162 18 O 5.140928 5.738446 4.146698 6.384461 6.412108 19 C 5.415908 5.739227 4.106180 6.168142 5.417840 20 C 6.380680 6.641271 5.089466 7.342225 6.474456 21 O 7.270379 7.618832 6.080601 8.459145 7.860957 22 O 6.086599 6.195951 4.905467 6.695406 5.553088 23 O 7.673934 7.995402 6.338389 8.526628 7.754443 24 H 1.101769 1.999640 2.062904 2.194090 3.305157 25 H 2.132552 2.594265 3.306551 1.098010 3.183198 26 H 2.670009 2.074695 2.562875 3.297542 1.097937 27 H 2.697865 3.359732 2.082196 4.057239 4.298157 28 H 2.632043 2.565042 2.083165 4.066786 3.088167 29 H 2.759261 3.277159 2.578960 2.146891 2.811658 30 H 2.759342 4.003414 3.267075 1.962964 4.767513 31 H 3.857564 3.390024 4.142755 3.452250 2.146364 32 H 4.526072 3.319181 4.901990 4.931102 2.156927 33 H 3.972340 2.631392 4.815578 4.348386 2.152990 34 H 3.894074 4.742235 2.535639 4.715766 5.054360 35 H 3.902387 4.554992 4.305795 2.430803 4.399086 36 H 4.037429 3.713221 4.934699 3.075136 3.219565 37 H 3.541431 2.274086 4.030498 4.670291 2.512203 38 H 5.066118 5.186393 4.092210 6.419563 5.521276 39 H 6.329596 6.975925 4.992994 7.256302 7.179705 40 H 6.086898 6.617294 5.104595 7.352827 7.270152 41 H 5.560654 6.123900 4.189038 6.133438 5.878328 42 H 6.524064 6.553898 5.354859 7.592256 6.324209 43 H 8.049437 8.407816 6.803240 9.167979 8.546145 44 H 5.774671 5.904923 4.666558 6.185567 5.136302 45 H 7.984875 8.209828 6.679472 8.760512 7.798482 6 7 8 9 10 6 C 0.000000 7 C 4.237981 0.000000 8 O 4.168070 2.362839 0.000000 9 C 4.528404 1.534553 3.729693 0.000000 10 C 4.538827 3.893882 5.621469 2.566844 0.000000 11 C 1.516569 4.995152 4.965988 5.389238 5.523408 12 O 5.610237 1.425806 2.784408 2.383666 4.931572 13 O 5.551865 2.419359 4.237695 1.419664 2.876988 14 O 4.279877 4.931344 6.343079 3.806116 1.419695 15 C 2.534494 6.481657 6.349574 6.758866 6.479081 16 O 2.381052 4.805761 5.388766 4.981974 5.079159 17 C 3.865107 7.387675 7.332360 7.716169 7.559567 18 O 2.943607 7.025424 6.432407 7.451816 7.250438 19 C 3.681842 5.836462 6.383520 6.095413 6.310601 20 C 4.278825 7.179782 7.566461 7.358106 7.191184 21 O 4.905168 8.693428 8.588312 8.937055 8.505327 22 O 4.666565 6.060345 7.041449 6.113096 6.284370 23 O 5.621949 8.276692 8.629170 8.525647 8.485807 24 H 2.608288 3.477318 2.841028 3.893529 4.349435 25 H 4.492809 2.139955 2.087298 2.718869 4.285092 26 H 3.034464 2.791463 4.407800 2.145378 2.150934 27 H 1.098665 4.904439 4.362173 5.290078 5.248135 28 H 1.096898 4.463254 4.829193 4.372518 3.799268 29 H 3.874876 1.098206 2.596725 2.169570 4.270218 30 H 4.423467 3.208506 0.969420 4.443392 6.114017 31 H 5.123682 2.156705 4.510557 1.103484 2.888040 32 H 5.236742 4.269276 6.269749 2.828209 1.094671 33 H 5.238631 4.140477 5.772466 2.788885 1.097805 34 H 2.141007 5.008689 4.614244 5.695635 6.254398 35 H 5.730591 1.930813 2.272243 3.200946 5.691559 36 H 6.111599 2.400427 4.092345 1.917068 3.829241 37 H 3.799669 4.874796 5.949247 3.952821 1.919328 38 H 2.748620 6.729328 6.855167 6.760553 6.064478 39 H 4.175913 7.439398 7.138134 7.974962 8.144146 40 H 3.860687 7.978135 7.396291 8.361033 8.019034 41 H 3.974893 5.835429 6.102873 6.356592 6.952120 42 H 4.432793 7.397695 8.004765 7.350420 6.817620 43 H 5.711043 9.301575 9.251058 9.562908 9.197246 44 H 4.714398 5.392312 6.524100 5.484432 5.960202 45 H 6.074439 8.344538 8.929665 8.503582 8.464430 11 12 13 14 15 11 C 0.000000 12 O 6.298641 0.000000 13 O 6.599184 2.701762 0.000000 14 O 5.235641 6.123852 4.211213 0.000000 15 C 1.537096 7.811463 7.916990 5.885739 0.000000 16 O 1.431649 6.077387 6.312537 4.889989 2.422563 17 C 2.502621 8.641012 8.981709 7.010320 1.527104 18 O 2.404628 8.316992 8.491980 6.641325 1.419041 19 C 2.379038 6.974510 7.481012 6.130662 2.878046 20 C 2.891967 8.389562 8.698090 6.730741 2.510965 21 O 3.732738 9.983819 10.155944 7.769274 2.374893 22 O 3.589497 7.094442 7.510702 6.207253 4.134302 23 O 4.166560 9.391149 9.902710 8.069477 3.732334 24 H 4.024436 4.599111 4.323702 4.519239 5.031440 25 H 5.685270 2.646451 2.634772 5.146263 6.996396 26 H 3.713154 4.101294 3.344814 2.662159 4.915893 27 H 2.146571 6.216717 6.154925 4.891322 2.693858 28 H 2.148123 5.885253 5.333535 3.310846 2.850356 29 H 4.323028 2.083970 3.360336 5.153577 5.849104 30 H 5.330470 3.585609 4.774017 6.734962 6.589895 31 H 5.747094 2.699527 2.078546 4.150479 7.115549 32 H 6.009057 5.171775 3.207183 2.028921 6.972434 33 H 6.373242 4.986895 2.525169 2.092835 7.342788 34 H 1.101669 6.179968 6.912371 6.135440 2.161447 35 H 6.385541 0.972631 3.497847 6.798627 7.896054 36 H 7.097116 2.139671 0.974032 5.169958 8.489348 37 H 4.940630 6.119696 4.303227 0.971148 5.544258 38 H 2.159268 8.117705 7.860444 5.274230 1.102248 39 H 2.753878 8.599053 9.256951 7.734736 2.144458 40 H 3.227096 9.276405 9.405964 7.302696 1.927033 41 H 2.616636 6.854193 7.748118 6.910192 3.256491 42 H 3.280378 8.665334 8.642473 6.208404 2.777158 43 H 4.424554 10.550095 10.830909 8.497010 3.214067 44 H 3.814512 6.321670 6.889956 6.101783 4.662241 45 H 4.676057 9.407009 9.894832 8.111580 4.434186 16 17 18 19 20 16 O 0.000000 17 C 2.844129 0.000000 18 O 3.653447 2.425643 0.000000 19 C 1.419873 2.485380 4.149236 0.000000 20 C 2.417155 1.522417 3.762459 1.528639 0.000000 21 O 4.125186 1.422127 2.826818 3.763130 2.445899 22 O 2.292499 3.692273 5.475407 1.395358 2.357197 23 O 3.679066 2.370736 4.790075 2.450417 1.421624 24 H 4.738766 6.404615 4.978845 6.066022 6.857605 25 H 5.953692 8.186292 7.175712 7.182667 8.318943 26 H 3.147287 5.848719 5.804121 4.362487 5.444182 27 H 3.328974 4.140652 2.537981 4.505785 4.882615 28 H 2.555153 4.194279 3.453113 3.928797 4.420179 29 H 4.011478 6.593231 6.496195 4.900075 6.306085 30 H 5.956532 7.658429 6.468882 6.990405 8.060624 31 H 5.075598 7.904291 7.966040 6.015312 7.338372 32 H 5.317124 7.892515 7.892623 6.394103 7.317486 33 H 6.058248 8.505771 7.987213 7.328771 8.223101 34 H 2.084524 2.761093 2.626479 2.629427 3.274762 35 H 6.329890 8.713713 8.271152 7.184867 8.585178 36 H 6.826104 9.504234 9.027871 7.922973 9.220963 37 H 4.867063 6.809080 6.119550 6.198297 6.742436 38 H 2.677897 2.144675 2.083287 3.274708 2.767598 39 H 3.245440 1.102989 2.629702 2.737088 2.141920 40 H 4.329276 2.468434 0.972265 4.623211 3.921185 41 H 2.066825 2.749868 4.284558 1.105849 2.169052 42 H 2.654948 2.156295 4.106554 2.134546 1.100189 43 H 4.628604 1.937233 3.718847 3.978109 2.546478 44 H 2.484368 4.402979 5.945071 1.930834 3.209967 45 H 3.907805 3.212191 5.605009 2.596486 1.939694 21 22 23 24 25 21 O 0.000000 22 O 4.793982 0.000000 23 O 2.861894 2.867420 0.000000 24 H 7.391940 6.884044 8.170503 0.000000 25 H 9.355308 7.671727 9.543610 2.465621 0.000000 26 H 6.984426 4.458605 6.695103 3.635214 3.890466 27 H 4.994656 5.615751 6.184905 2.461073 4.726736 28 H 5.094021 4.705665 5.830767 2.913437 4.712680 29 H 7.948343 5.115347 7.323634 3.788542 3.044444 30 H 8.835948 7.763048 9.148164 2.720234 2.281036 31 H 9.148016 5.787321 8.407096 4.892101 3.755516 32 H 8.853668 6.126092 8.523131 5.312863 5.041334 33 H 9.440501 7.344603 9.535644 4.505563 4.112758 34 H 4.061983 3.908509 4.309202 4.217240 5.723542 35 H 10.064834 7.439045 9.549579 4.597411 2.697040 36 H 10.736295 7.944469 10.368930 4.760000 2.666322 37 H 7.537426 6.485802 8.132320 3.810930 4.752435 38 H 2.590403 4.297950 4.065623 5.193705 7.194295 39 H 2.076129 4.016714 2.577709 6.560268 8.253705 40 H 2.350021 5.917410 4.776582 5.894057 8.131611 41 H 4.097289 2.072114 2.689097 6.189196 7.203159 42 H 2.684269 2.555387 2.088878 7.004183 8.497380 43 H 0.971462 4.859769 2.442564 8.235509 10.104033 44 H 5.611345 0.970763 3.732889 6.668179 7.157760 45 H 3.737015 2.501672 0.971018 8.583681 9.773383 26 27 28 29 30 26 H 0.000000 27 H 3.995868 0.000000 28 H 2.624026 1.787662 0.000000 29 H 2.646117 4.660591 4.216059 0.000000 30 H 5.063256 4.377375 5.115612 3.528191 0.000000 31 H 2.388850 6.008074 4.926996 2.427683 5.320695 32 H 2.477821 6.061725 4.500479 4.536280 6.868573 33 H 3.056679 5.812172 4.554891 4.754633 6.171738 34 H 4.318918 2.534174 3.046907 4.253077 4.961152 35 H 4.712989 6.220876 6.165180 2.408966 3.019056 36 H 4.035402 6.692815 6.032065 3.397369 4.649880 37 H 2.846491 4.237280 2.852490 5.147737 6.221005 38 H 4.773413 2.965207 2.622100 6.187660 7.104003 39 H 6.286773 4.374521 4.742480 6.589122 7.443234 40 H 6.633160 3.451489 4.247690 7.428271 7.412878 41 H 4.878916 4.699929 4.479904 4.824446 6.703477 42 H 5.306573 5.073564 4.299263 6.608881 8.502880 43 H 7.612396 5.873016 5.914730 8.487642 9.545903 44 H 4.075842 5.726276 4.799889 4.422204 7.316656 45 H 6.710175 6.757757 6.195931 7.372227 9.527234 31 32 33 34 35 31 H 0.000000 32 H 2.717567 0.000000 33 H 3.260856 1.777070 0.000000 34 H 6.061499 6.741004 7.047673 0.000000 35 H 3.611857 6.025243 5.742073 6.113972 0.000000 36 H 2.397842 4.074557 3.486343 7.277622 2.913070 37 H 4.518306 2.811048 2.346521 5.816517 6.689176 38 H 7.100231 6.539067 6.943041 3.065742 8.313355 39 H 8.177388 8.498282 9.058781 2.552821 8.560268 40 H 8.844246 8.633537 8.774900 3.455188 9.235935 41 H 6.304247 7.078579 7.914976 2.380007 6.931335 42 H 7.303395 6.892493 7.870256 3.942529 8.964062 43 H 9.689237 9.463833 10.170219 4.653197 10.630767 44 H 5.072158 5.747857 6.981811 4.025212 6.688969 45 H 8.261237 8.376849 9.539208 4.868561 9.633217 36 37 38 39 40 36 H 0.000000 37 H 5.242820 0.000000 38 H 8.532747 4.966583 0.000000 39 H 9.683939 7.497287 3.048743 0.000000 40 H 9.966465 6.796995 2.376802 2.726237 0.000000 41 H 8.073605 6.912540 3.934649 2.537913 4.790358 42 H 9.254798 6.291575 2.578225 3.056937 4.211400 43 H 11.385973 8.335462 3.458240 2.342659 3.232309 44 H 7.247734 6.420301 4.883175 4.608913 6.499009 45 H 10.351580 8.287812 4.657010 3.464955 5.652636 41 42 43 44 45 41 H 0.000000 42 H 3.058523 0.000000 43 H 4.238896 2.859868 0.000000 44 H 2.304351 3.457546 5.727688 0.000000 45 H 2.930175 2.323484 3.312325 3.362791 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951822 -1.111602 -0.874354 2 8 0 2.321435 0.145931 -1.410470 3 8 0 0.705341 -1.097899 -0.238315 4 6 0 3.013712 -1.541777 0.150365 5 6 0 2.415260 1.208519 -0.433667 6 6 0 -0.393080 -0.803926 -1.099260 7 6 0 3.110741 -0.503572 1.265800 8 8 0 2.749699 -2.788915 0.786360 9 6 0 3.418676 0.878585 0.674469 10 6 0 2.765035 2.452774 -1.244743 11 6 0 -1.644843 -0.719908 -0.247199 12 8 0 4.176571 -0.828596 2.155343 13 8 0 4.740040 0.898764 0.155782 14 8 0 1.781405 2.702231 -2.237606 15 6 0 -2.922692 -0.646711 -1.098321 16 8 0 -1.544251 0.459009 0.558813 17 6 0 -4.132580 -0.454180 -0.186646 18 8 0 -3.042463 -1.845882 -1.847535 19 6 0 -2.616918 0.597738 1.478692 20 6 0 -3.938124 0.749528 0.724961 21 8 0 -5.273493 -0.317455 -1.024542 22 8 0 -2.428045 1.760836 2.226057 23 8 0 -5.056000 0.798364 1.601879 24 1 0 1.934969 -1.787386 -1.744370 25 1 0 3.975667 -1.565438 -0.378509 26 1 0 1.427895 1.346744 0.026191 27 1 0 -0.516609 -1.598077 -1.848347 28 1 0 -0.235504 0.151736 -1.614105 29 1 0 2.153270 -0.475073 1.802915 30 1 0 2.886162 -3.500577 0.142395 31 1 0 3.308418 1.634225 1.471042 32 1 0 2.782893 3.328283 -0.587879 33 1 0 3.764431 2.329564 -1.682010 34 1 0 -1.695154 -1.613586 0.395050 35 1 0 4.109897 -1.787165 2.306048 36 1 0 5.276807 0.429766 0.819604 37 1 0 1.725608 1.881477 -2.753726 38 1 0 -2.852089 0.227103 -1.766464 39 1 0 -4.234182 -1.353181 0.444273 40 1 0 -3.939455 -1.836590 -2.222527 41 1 0 -2.656867 -0.296285 2.128330 42 1 0 -3.868390 1.664148 0.117489 43 1 0 -6.025562 -0.129050 -0.439192 44 1 0 -1.604681 1.663249 2.730964 45 1 0 -4.921499 1.562217 2.186099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4156490 0.1251832 0.1228060 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2273.1928208788 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RB+HF-LYP) = -1297.88465530 A.U. after 8 cycles Convg = 0.8926D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000127524 RMS 0.000020696 Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.31D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00250 0.00271 0.00328 0.00410 0.00459 Eigenvalues --- 0.00542 0.00603 0.00709 0.00760 0.00797 Eigenvalues --- 0.00927 0.00992 0.01226 0.01270 0.01323 Eigenvalues --- 0.01364 0.01379 0.01584 0.02806 0.02884 Eigenvalues --- 0.03097 0.03252 0.04245 0.04459 0.04691 Eigenvalues --- 0.04770 0.04796 0.04852 0.04925 0.04972 Eigenvalues --- 0.05195 0.05248 0.05331 0.05482 0.05618 Eigenvalues --- 0.05658 0.05863 0.05902 0.06018 0.06079 Eigenvalues --- 0.06310 0.06489 0.06513 0.06701 0.06765 Eigenvalues --- 0.06998 0.07031 0.07767 0.07908 0.08466 Eigenvalues --- 0.09032 0.09136 0.09744 0.10748 0.11061 Eigenvalues --- 0.11454 0.11618 0.12004 0.13469 0.14018 Eigenvalues --- 0.14173 0.14540 0.15649 0.15934 0.16018 Eigenvalues --- 0.16072 0.16142 0.16319 0.16709 0.17101 Eigenvalues --- 0.17439 0.17592 0.17671 0.17970 0.18549 Eigenvalues --- 0.19077 0.19430 0.19880 0.20541 0.20887 Eigenvalues --- 0.22308 0.23484 0.25743 0.26116 0.26411 Eigenvalues --- 0.26858 0.27185 0.27347 0.27630 0.28263 Eigenvalues --- 0.28579 0.29554 0.30804 0.33942 0.33993 Eigenvalues --- 0.34185 0.34239 0.34304 0.34311 0.34329 Eigenvalues --- 0.34354 0.34386 0.34393 0.34419 0.34490 Eigenvalues --- 0.34603 0.34784 0.36320 0.37675 0.37884 Eigenvalues --- 0.38653 0.39566 0.40234 0.41146 0.41218 Eigenvalues --- 0.41447 0.41638 0.42368 0.42699 0.44316 Eigenvalues --- 0.45508 0.50976 0.51064 0.51295 0.51349 Eigenvalues --- 0.51414 0.51449 0.51671 0.520201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.385 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.10732 0.13314 -0.27322 0.01450 0.03389 DIIS coeff's: 0.12239 -0.05927 -0.07872 0.00251 -0.01236 DIIS coeff's: 0.00992 -0.00758 0.00999 -0.00753 0.00733 DIIS coeff's: -0.00200 0.00392 -0.00424 Cosine: 0.923 > 0.500 Length: 0.916 GDIIS step was calculated using 18 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00157943 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67610 0.00003 -0.00005 -0.00001 -0.00006 2.67604 R2 2.64457 0.00003 0.00011 -0.00001 0.00010 2.64467 R3 2.90472 0.00000 -0.00006 0.00004 -0.00002 2.90470 R4 2.08204 -0.00000 0.00001 -0.00001 0.00000 2.08204 R5 2.73328 0.00002 -0.00002 0.00005 0.00003 2.73331 R6 2.69521 0.00002 0.00008 -0.00000 0.00007 2.69528 R7 2.88546 -0.00002 0.00009 -0.00012 -0.00003 2.88542 R8 2.69214 0.00003 0.00008 0.00006 0.00014 2.69229 R9 2.07494 -0.00001 -0.00003 0.00000 -0.00002 2.07492 R10 2.89299 -0.00001 0.00002 -0.00001 0.00001 2.89300 R11 2.88352 -0.00004 -0.00013 -0.00003 -0.00016 2.88336 R12 2.07480 0.00000 0.00002 -0.00003 -0.00001 2.07479 R13 2.86590 0.00001 -0.00002 0.00004 0.00002 2.86592 R14 2.07618 -0.00000 0.00001 -0.00002 -0.00000 2.07617 R15 2.07284 -0.00001 -0.00001 -0.00002 -0.00003 2.07281 R16 2.89989 0.00001 -0.00010 0.00002 -0.00008 2.89980 R17 2.69438 0.00001 0.00001 0.00003 0.00005 2.69443 R18 2.07531 -0.00001 0.00000 -0.00002 -0.00001 2.07529 R19 1.83194 0.00000 0.00001 -0.00001 0.00000 1.83194 R20 2.68278 -0.00001 0.00001 0.00002 0.00003 2.68281 R21 2.08528 -0.00000 0.00000 0.00000 0.00001 2.08529 R22 2.68284 0.00007 0.00020 -0.00002 0.00018 2.68301 R23 2.06863 0.00006 0.00011 0.00002 0.00013 2.06876 R24 2.07455 -0.00000 -0.00009 0.00002 -0.00007 2.07448 R25 2.90469 -0.00001 0.00004 -0.00003 0.00001 2.90470 R26 2.70542 0.00001 -0.00004 -0.00000 -0.00004 2.70538 R27 2.08185 -0.00000 -0.00000 -0.00000 -0.00000 2.08185 R28 1.83801 -0.00000 -0.00001 -0.00001 -0.00001 1.83799 R29 1.84065 -0.00000 -0.00003 0.00001 -0.00002 1.84063 R30 1.83520 0.00001 -0.00018 0.00003 -0.00015 1.83506 R31 2.88581 0.00001 -0.00006 0.00001 -0.00005 2.88576 R32 2.68160 0.00003 0.00014 -0.00004 0.00010 2.68170 R33 2.08295 -0.00001 -0.00001 -0.00003 -0.00005 2.08290 R34 2.68317 0.00001 -0.00007 0.00004 -0.00004 2.68313 R35 2.87695 0.00001 0.00009 -0.00001 0.00009 2.87704 R36 2.68743 0.00001 0.00004 -0.00003 0.00001 2.68744 R37 2.08435 -0.00001 -0.00003 0.00001 -0.00002 2.08433 R38 1.83732 -0.00001 -0.00001 -0.00002 -0.00003 1.83729 R39 2.88871 -0.00001 -0.00002 0.00000 -0.00002 2.88869 R40 2.63685 0.00000 0.00007 -0.00001 0.00006 2.63691 R41 2.08975 -0.00001 -0.00001 -0.00001 -0.00002 2.08973 R42 2.68648 0.00002 0.00001 0.00004 0.00005 2.68653 R43 2.07906 -0.00000 0.00001 -0.00002 -0.00001 2.07905 R44 1.83580 -0.00000 -0.00004 0.00002 -0.00002 1.83578 R45 1.83448 -0.00000 -0.00001 -0.00000 -0.00001 1.83447 R46 1.83496 -0.00001 0.00000 -0.00002 -0.00002 1.83494 A1 1.97778 0.00004 0.00010 -0.00000 0.00010 1.97788 A2 1.89715 -0.00000 0.00004 0.00010 0.00014 1.89728 A3 1.82318 -0.00001 -0.00001 -0.00004 -0.00005 1.82313 A4 1.89133 -0.00003 -0.00007 -0.00003 -0.00009 1.89124 A5 1.92973 0.00000 -0.00008 -0.00000 -0.00008 1.92965 A6 1.94479 0.00001 0.00003 -0.00003 -0.00001 1.94479 A7 1.99724 0.00000 0.00001 0.00003 0.00004 1.99728 A8 1.99724 0.00005 -0.00003 -0.00000 -0.00004 1.99720 A9 1.91836 -0.00000 -0.00008 -0.00003 -0.00011 1.91825 A10 1.99828 -0.00002 -0.00000 -0.00002 -0.00002 1.99826 A11 1.86519 0.00001 0.00001 0.00003 0.00004 1.86523 A12 1.85551 0.00002 0.00008 0.00007 0.00015 1.85565 A13 1.88688 -0.00001 0.00006 -0.00007 -0.00001 1.88687 A14 1.93748 -0.00000 -0.00006 0.00000 -0.00005 1.93743 A15 1.95307 0.00000 -0.00004 0.00001 -0.00003 1.95304 A16 1.82859 0.00003 0.00026 0.00004 0.00030 1.82889 A17 1.89337 -0.00002 0.00002 -0.00001 0.00000 1.89338 A18 1.99352 -0.00003 -0.00008 -0.00007 -0.00015 1.99337 A19 1.88956 -0.00000 -0.00007 -0.00000 -0.00008 1.88948 A20 1.90298 0.00001 -0.00007 0.00004 -0.00004 1.90295 A21 1.88383 -0.00002 -0.00002 -0.00013 -0.00014 1.88368 A22 1.92749 -0.00000 0.00002 -0.00008 -0.00005 1.92744 A23 1.93079 0.00002 -0.00003 0.00003 0.00000 1.93079 A24 1.90743 0.00002 -0.00006 0.00017 0.00011 1.90754 A25 1.91135 -0.00000 0.00008 -0.00002 0.00006 1.91141 A26 1.90275 -0.00000 0.00000 0.00002 0.00003 1.90278 A27 1.92161 0.00001 0.00003 -0.00001 0.00002 1.92163 A28 1.92652 -0.00001 0.00005 0.00000 0.00005 1.92656 A29 1.89602 -0.00000 -0.00005 -0.00007 -0.00012 1.89590 A30 1.87101 0.00000 0.00005 0.00006 0.00011 1.87112 A31 1.91776 0.00000 -0.00007 0.00005 -0.00001 1.91775 A32 1.93105 -0.00000 -0.00000 -0.00004 -0.00004 1.93101 A33 1.89654 0.00001 -0.00003 0.00007 0.00005 1.89658 A34 1.91933 -0.00000 -0.00000 -0.00005 -0.00005 1.91927 A35 1.92040 -0.00000 -0.00009 -0.00000 -0.00009 1.92031 A36 1.88541 -0.00000 0.00002 -0.00000 0.00002 1.88543 A37 1.91810 0.00001 0.00012 0.00003 0.00015 1.91825 A38 1.89500 0.00000 0.00002 0.00001 0.00003 1.89503 A39 1.92518 -0.00000 -0.00007 0.00001 -0.00005 1.92512 A40 1.93499 -0.00009 -0.00019 -0.00003 -0.00022 1.93477 A41 1.91448 -0.00008 -0.00026 0.00000 -0.00026 1.91422 A42 1.90591 0.00005 -0.00006 0.00003 -0.00003 1.90589 A43 1.86546 0.00013 0.00057 0.00004 0.00061 1.86607 A44 1.95185 -0.00000 0.00006 -0.00002 0.00004 1.95189 A45 1.89012 -0.00001 -0.00013 -0.00002 -0.00015 1.88997 A46 1.95813 0.00001 -0.00009 0.00015 0.00005 1.95818 A47 1.87962 0.00000 0.00004 0.00003 0.00007 1.87969 A48 1.89683 -0.00001 0.00009 -0.00013 -0.00004 1.89679 A49 1.90810 -0.00001 0.00004 -0.00003 0.00001 1.90811 A50 1.90019 -0.00000 -0.00004 -0.00006 -0.00011 1.90009 A51 1.92090 0.00001 -0.00003 0.00005 0.00002 1.92092 A52 1.84428 0.00000 -0.00003 0.00007 0.00004 1.84432 A53 1.83079 -0.00002 0.00003 -0.00007 -0.00004 1.83075 A54 1.83690 0.00009 0.00081 -0.00006 0.00075 1.83766 A55 1.91143 0.00001 0.00001 -0.00001 0.00001 1.91144 A56 1.89893 -0.00002 -0.00013 -0.00004 -0.00017 1.89875 A57 1.89668 0.00000 -0.00004 0.00015 0.00010 1.89678 A58 1.93357 0.00001 0.00017 -0.00015 0.00002 1.93359 A59 1.88881 -0.00000 0.00007 0.00006 0.00012 1.88893 A60 1.93402 -0.00000 -0.00008 -0.00000 -0.00008 1.93394 A61 1.97373 0.00001 -0.00004 0.00004 0.00001 1.97374 A62 1.93474 -0.00001 0.00002 -0.00006 -0.00004 1.93470 A63 1.87129 0.00003 0.00012 0.00012 0.00025 1.87153 A64 1.88779 -0.00001 -0.00011 0.00005 -0.00006 1.88773 A65 1.95979 -0.00002 -0.00009 -0.00006 -0.00016 1.95963 A66 1.88987 0.00000 0.00001 -0.00003 -0.00003 1.88984 A67 1.91929 -0.00000 0.00004 -0.00001 0.00004 1.91933 A68 1.84775 -0.00001 0.00010 -0.00020 -0.00011 1.84764 A69 1.92113 0.00000 0.00010 -0.00003 0.00008 1.92121 A70 1.90306 -0.00000 0.00002 -0.00007 -0.00005 1.90301 A71 1.90593 -0.00000 0.00004 -0.00003 0.00001 1.90594 A72 1.87372 0.00000 -0.00006 0.00002 -0.00004 1.87368 A73 1.91634 0.00000 -0.00004 0.00005 0.00001 1.91635 A74 1.94349 0.00000 -0.00006 0.00005 -0.00001 1.94348 A75 1.90406 0.00000 0.00014 0.00010 0.00025 1.90431 A76 1.87138 0.00000 0.00001 -0.00004 -0.00003 1.87135 A77 1.91216 -0.00000 -0.00009 0.00002 -0.00007 1.91208 A78 1.95940 -0.00000 -0.00010 0.00004 -0.00006 1.95934 A79 1.87551 0.00000 0.00001 -0.00005 -0.00004 1.87547 A80 1.94107 -0.00000 0.00002 -0.00006 -0.00004 1.94104 A81 1.85950 0.00001 0.00011 -0.00009 0.00002 1.85953 A82 1.88556 0.00000 -0.00006 0.00008 0.00001 1.88557 A83 1.86422 0.00001 0.00000 0.00001 0.00001 1.86423 D1 1.04437 -0.00001 -0.00005 0.00028 0.00023 1.04460 D2 -1.05941 0.00001 -0.00005 0.00024 0.00019 -1.05923 D3 -3.13726 0.00001 -0.00009 0.00025 0.00015 -3.13710 D4 1.10664 0.00001 -0.00082 -0.00029 -0.00110 1.10554 D5 -3.06947 0.00000 -0.00075 -0.00018 -0.00093 -3.07040 D6 -0.93334 -0.00001 -0.00082 -0.00023 -0.00105 -0.93438 D7 1.03716 0.00000 0.00000 -0.00009 -0.00009 1.03706 D8 3.12386 0.00002 0.00003 -0.00003 0.00000 3.12387 D9 -1.00637 0.00001 -0.00003 -0.00002 -0.00005 -1.00642 D10 -1.11922 -0.00002 -0.00010 -0.00014 -0.00024 -1.11947 D11 0.96749 -0.00001 -0.00007 -0.00008 -0.00015 0.96734 D12 3.12043 -0.00001 -0.00013 -0.00006 -0.00020 3.12024 D13 3.03704 -0.00001 0.00002 -0.00010 -0.00008 3.03696 D14 -1.15944 0.00001 0.00006 -0.00004 0.00002 -1.15942 D15 0.99351 0.00000 -0.00001 -0.00002 -0.00003 0.99348 D16 1.01089 -0.00001 -0.00001 -0.00015 -0.00016 1.01073 D17 -3.10315 -0.00002 0.00004 -0.00020 -0.00016 -3.10331 D18 -1.07260 0.00000 0.00009 -0.00015 -0.00006 -1.07265 D19 -3.06545 -0.00000 0.00032 0.00004 0.00036 -3.06510 D20 1.13357 -0.00001 0.00039 -0.00004 0.00035 1.13391 D21 -0.97458 -0.00001 0.00039 -0.00004 0.00035 -0.97423 D22 -0.98603 -0.00001 -0.00002 -0.00011 -0.00012 -0.98616 D23 -3.04827 -0.00002 -0.00013 -0.00017 -0.00030 -3.04857 D24 1.11476 -0.00001 -0.00011 -0.00009 -0.00020 1.11456 D25 3.12536 -0.00000 -0.00001 -0.00012 -0.00013 3.12523 D26 1.06312 -0.00001 -0.00012 -0.00018 -0.00030 1.06282 D27 -1.05704 0.00001 -0.00011 -0.00010 -0.00021 -1.05724 D28 1.04391 -0.00000 -0.00002 -0.00012 -0.00014 1.04377 D29 -1.01833 -0.00001 -0.00013 -0.00019 -0.00031 -1.01864 D30 -3.13848 0.00000 -0.00012 -0.00010 -0.00022 -3.13870 D31 1.24882 0.00000 -0.00024 0.00025 0.00001 1.24883 D32 -2.91282 0.00000 -0.00029 0.00025 -0.00004 -2.91286 D33 -0.86476 -0.00000 -0.00021 0.00022 0.00001 -0.86476 D34 -0.90029 0.00001 0.00000 -0.00008 -0.00008 -0.90037 D35 1.21493 0.00002 0.00009 -0.00007 0.00001 1.21495 D36 -2.96568 0.00001 -0.00003 -0.00006 -0.00010 -2.96578 D37 -2.97422 -0.00001 -0.00025 -0.00009 -0.00034 -2.97456 D38 -0.85899 -0.00000 -0.00017 -0.00009 -0.00025 -0.85924 D39 1.24358 -0.00001 -0.00029 -0.00007 -0.00036 1.24322 D40 1.18544 -0.00001 -0.00005 -0.00009 -0.00014 1.18530 D41 -2.98252 -0.00000 0.00003 -0.00009 -0.00005 -2.98257 D42 -0.87995 -0.00001 -0.00009 -0.00007 -0.00016 -0.88010 D43 1.01207 -0.00003 0.00201 0.00002 0.00203 1.01410 D44 3.06824 0.00002 0.00244 0.00005 0.00249 3.07073 D45 -1.14613 -0.00001 0.00211 0.00004 0.00214 -1.14398 D46 -3.12795 -0.00003 0.00210 0.00002 0.00212 -3.12583 D47 -1.07179 0.00003 0.00253 0.00005 0.00258 -1.06921 D48 0.99703 0.00000 0.00219 0.00004 0.00223 0.99926 D49 -1.01183 -0.00003 0.00189 -0.00000 0.00189 -1.00994 D50 1.04433 0.00002 0.00232 0.00003 0.00236 1.04668 D51 3.11315 -0.00001 0.00199 0.00002 0.00200 3.11516 D52 -2.97011 0.00000 -0.00080 0.00063 -0.00017 -2.97029 D53 1.21253 0.00000 -0.00082 0.00056 -0.00027 1.21227 D54 -0.86796 0.00000 -0.00086 0.00056 -0.00030 -0.86826 D55 -0.87328 -0.00000 -0.00082 0.00056 -0.00026 -0.87354 D56 -2.97382 -0.00000 -0.00084 0.00049 -0.00035 -2.97417 D57 1.22887 -0.00001 -0.00088 0.00049 -0.00039 1.22848 D58 1.20997 -0.00000 -0.00080 0.00068 -0.00013 1.20984 D59 -0.89057 -0.00000 -0.00082 0.00061 -0.00022 -0.89079 D60 -2.97106 -0.00000 -0.00086 0.00061 -0.00025 -2.97132 D61 0.91065 0.00000 0.00004 0.00022 0.00027 0.91091 D62 -1.20596 0.00001 0.00008 0.00024 0.00032 -1.20564 D63 2.97012 0.00000 0.00008 0.00019 0.00027 2.97039 D64 3.00678 0.00000 0.00015 0.00025 0.00040 3.00718 D65 0.89017 0.00001 0.00018 0.00027 0.00046 0.89063 D66 -1.21693 0.00000 0.00018 0.00023 0.00041 -1.21653 D67 -1.17699 0.00000 0.00013 0.00028 0.00041 -1.17658 D68 2.98959 0.00000 0.00017 0.00029 0.00046 2.99006 D69 0.88248 -0.00000 0.00017 0.00025 0.00042 0.88290 D70 -0.75819 0.00000 -0.00065 -0.00000 -0.00065 -0.75884 D71 -2.85119 -0.00001 -0.00074 -0.00003 -0.00077 -2.85196 D72 1.34106 -0.00001 -0.00069 -0.00011 -0.00080 1.34026 D73 -2.85240 -0.00000 -0.00026 0.00001 -0.00025 -2.85265 D74 -0.73644 -0.00001 -0.00024 -0.00004 -0.00028 -0.73672 D75 1.35238 0.00000 -0.00019 0.00001 -0.00018 1.35220 D76 -0.96479 -0.00011 -0.01301 -0.00007 -0.01308 -0.97787 D77 -3.05059 -0.00004 -0.01294 -0.00008 -0.01302 -3.06361 D78 1.16683 -0.00011 -0.01317 -0.00007 -0.01324 1.15359 D79 -3.06477 -0.00001 -0.00010 -0.00025 -0.00035 -3.06512 D80 1.10265 -0.00001 -0.00024 -0.00003 -0.00027 1.10238 D81 -1.00474 -0.00000 -0.00004 -0.00010 -0.00013 -1.00488 D82 -0.98083 -0.00001 -0.00008 -0.00014 -0.00022 -0.98105 D83 -3.09659 -0.00001 -0.00022 0.00008 -0.00014 -3.09674 D84 1.07920 -0.00000 -0.00002 0.00001 -0.00001 1.07919 D85 1.11821 -0.00000 -0.00012 -0.00014 -0.00026 1.11795 D86 -0.99756 -0.00001 -0.00026 0.00008 -0.00018 -0.99773 D87 -3.10495 0.00000 -0.00006 0.00001 -0.00004 -3.10499 D88 -3.06433 0.00001 -0.00000 0.00022 0.00022 -3.06411 D89 1.08706 -0.00000 0.00006 0.00005 0.00011 1.08717 D90 -0.99925 -0.00000 0.00011 0.00011 0.00022 -0.99903 D91 0.94066 0.00000 -0.00020 0.00008 -0.00011 0.94055 D92 3.08536 -0.00001 -0.00022 0.00004 -0.00017 3.08518 D93 -1.12877 0.00001 -0.00015 0.00013 -0.00002 -1.12880 D94 3.03536 -0.00001 -0.00024 -0.00007 -0.00031 3.03505 D95 -1.10313 -0.00002 -0.00026 -0.00011 -0.00037 -1.10350 D96 0.96593 -0.00000 -0.00020 -0.00002 -0.00022 0.96571 D97 -1.12427 -0.00001 -0.00019 -0.00012 -0.00032 -1.12459 D98 1.02042 -0.00002 -0.00021 -0.00016 -0.00037 1.02005 D99 3.08948 -0.00000 -0.00015 -0.00008 -0.00023 3.08925 D100 2.94413 0.00001 -0.00008 0.00040 0.00032 2.94445 D101 0.84198 0.00001 -0.00012 0.00053 0.00041 0.84239 D102 -1.25480 0.00001 -0.00026 0.00055 0.00029 -1.25451 D103 -1.10102 0.00000 0.00014 0.00013 0.00027 -1.10075 D104 3.13104 0.00000 0.00015 0.00016 0.00030 3.13134 D105 1.00394 0.00000 0.00018 0.00015 0.00033 1.00427 D106 -0.94205 0.00001 0.00035 0.00002 0.00037 -0.94168 D107 -3.06802 0.00001 0.00038 -0.00006 0.00032 -3.06770 D108 1.10664 0.00001 0.00040 0.00003 0.00042 1.10707 D109 -3.03464 -0.00002 0.00024 -0.00005 0.00018 -3.03445 D110 1.12258 -0.00002 0.00027 -0.00013 0.00013 1.12272 D111 -0.98594 -0.00001 0.00028 -0.00004 0.00024 -0.98570 D112 1.12612 -0.00000 0.00024 0.00002 0.00025 1.12638 D113 -0.99984 -0.00000 0.00027 -0.00006 0.00020 -0.99964 D114 -3.10837 -0.00000 0.00028 0.00003 0.00031 -3.10806 D115 -3.06898 -0.00000 -0.00106 0.00046 -0.00061 -3.06959 D116 -0.93987 -0.00001 -0.00101 0.00042 -0.00059 -0.94046 D117 1.16566 -0.00001 -0.00103 0.00033 -0.00070 1.16496 D118 0.99812 -0.00001 -0.00030 -0.00013 -0.00043 0.99769 D119 3.06991 -0.00000 -0.00025 -0.00009 -0.00035 3.06957 D120 -1.07361 -0.00001 -0.00028 -0.00018 -0.00046 -1.07407 D121 3.06735 -0.00001 -0.00026 -0.00021 -0.00047 3.06688 D122 -1.14404 -0.00000 -0.00021 -0.00018 -0.00039 -1.14443 D123 0.99562 -0.00001 -0.00023 -0.00026 -0.00050 0.99512 D124 -1.10056 -0.00000 -0.00039 -0.00011 -0.00050 -1.10105 D125 0.97124 0.00000 -0.00034 -0.00007 -0.00041 0.97082 D126 3.11090 -0.00000 -0.00037 -0.00016 -0.00052 3.11038 D127 -1.09139 -0.00001 -0.00013 -0.00114 -0.00127 -1.09266 D128 3.11093 -0.00001 -0.00023 -0.00108 -0.00131 3.10962 D129 1.01281 -0.00002 -0.00010 -0.00119 -0.00129 1.01152 D130 3.13171 0.00002 0.00046 0.00134 0.00180 3.13351 D131 1.04078 0.00002 0.00033 0.00122 0.00156 1.04234 D132 -1.06135 0.00002 0.00037 0.00130 0.00167 -1.05968 Item Value Threshold Converged? Maximum Force 0.000128 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.012904 0.010000 NO RMS Displacement 0.001581 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416098 0.000000 3 O 1.399498 2.352290 0.000000 4 C 1.537100 2.400877 2.382530 0.000000 5 C 2.406664 1.446403 2.878042 2.874672 0.000000 6 C 2.375720 2.892233 1.426283 3.703024 3.517883 7 C 2.508476 2.864772 2.898476 1.526901 2.510525 8 O 2.491614 3.691016 2.843957 1.424698 4.192982 9 C 2.917352 2.467320 3.478942 2.509317 1.530911 10 C 3.674807 2.355159 4.226731 4.238545 1.525809 11 C 3.671852 4.222671 2.380318 4.747023 4.498114 12 O 3.769415 4.136125 4.224953 2.425084 3.735703 13 O 3.588258 2.978090 4.518998 2.989337 2.418204 14 O 4.054731 2.741778 4.427147 5.024070 2.426167 15 C 4.901860 5.312330 3.755774 6.132043 5.689151 16 O 4.091582 4.349392 2.849348 4.993679 4.149676 17 C 6.158327 6.595961 4.880725 7.236252 6.759428 18 O 5.140929 5.737598 4.146545 6.384756 6.411020 19 C 5.415542 5.738952 4.105852 6.167164 5.417363 20 C 6.380517 6.641020 5.089237 7.341528 6.473809 21 O 7.270649 7.618490 6.080718 8.459269 7.860055 22 O 6.086181 6.195764 4.905199 6.694164 5.552649 23 O 7.673595 7.995130 6.337968 8.525682 7.753900 24 H 1.101770 1.999575 2.062894 2.194077 3.305143 25 H 2.132567 2.594437 3.306544 1.097998 3.183269 26 H 2.670068 2.074707 2.563217 3.297550 1.097933 27 H 2.698006 3.359143 2.082191 4.057619 4.297510 28 H 2.631927 2.564305 2.083188 4.066450 3.086951 29 H 2.758915 3.276794 2.578611 2.146780 2.811351 30 H 2.759418 4.003541 3.266948 1.963063 4.767666 31 H 3.857579 3.390046 4.143073 3.452255 2.146384 32 H 4.526099 3.319371 4.902753 4.930312 2.156717 33 H 3.971604 2.630529 4.815163 4.348272 2.152866 34 H 3.894131 4.742060 2.535597 4.715917 5.054346 35 H 3.902557 4.555374 4.305498 2.431152 4.399235 36 H 4.037369 3.713228 4.934833 3.075197 3.219527 37 H 3.550091 2.281553 4.040786 4.677753 2.518326 38 H 5.066336 5.185879 4.092350 6.419587 5.520051 39 H 6.329450 6.975465 4.992751 7.256136 7.179214 40 H 6.086841 6.616305 5.104415 7.353085 7.268856 41 H 5.560193 6.123587 4.188611 6.132433 5.878031 42 H 6.524319 6.554011 5.355040 7.591855 6.323632 43 H 8.049588 8.407574 6.803223 9.167870 8.545447 44 H 5.774870 5.905684 4.666879 6.184739 5.137041 45 H 7.985106 8.210087 6.679714 8.760171 7.798491 6 7 8 9 10 6 C 0.000000 7 C 4.237583 0.000000 8 O 4.168329 2.363013 0.000000 9 C 4.527913 1.534509 3.729807 0.000000 10 C 4.538266 3.893684 5.621617 2.566653 0.000000 11 C 1.516580 4.994582 4.966012 5.388688 5.522855 12 O 5.609868 1.425831 2.784480 2.383742 4.931543 13 O 5.551357 2.419463 4.237792 1.419681 2.876795 14 O 4.279236 4.931234 6.343892 3.805932 1.419789 15 C 2.534552 6.481053 6.349999 6.758032 6.477964 16 O 2.381102 4.804374 5.387898 4.980971 5.078840 17 C 3.865143 7.386931 7.332376 7.715402 7.558763 18 O 2.943363 7.025179 6.433288 7.451117 7.249047 19 C 3.681856 5.834963 6.382374 6.094414 6.310372 20 C 4.278907 7.178416 7.565702 7.357045 7.190715 21 O 4.905426 8.692759 8.588778 8.936171 8.504225 22 O 4.666586 6.058462 7.039955 6.111864 6.284280 23 O 5.621917 8.275173 8.628012 8.524597 8.485529 24 H 2.608682 3.477219 2.841036 3.893419 4.349599 25 H 4.492883 2.139924 2.087319 2.718770 4.285239 26 H 3.033809 2.791247 4.407895 2.145324 2.150829 27 H 1.098663 4.904398 4.362946 5.289731 5.247399 28 H 1.096884 4.462275 4.829139 4.371381 3.798196 29 H 3.874126 1.098199 2.596898 2.169516 4.269768 30 H 4.423934 3.208662 0.969420 4.443473 6.114216 31 H 5.123222 2.156692 4.510735 1.103488 2.887682 32 H 5.237197 4.267963 6.269100 2.826632 1.094742 33 H 5.237080 4.140836 5.772439 2.789584 1.097766 34 H 2.140985 5.008769 4.614498 5.695755 6.254310 35 H 5.730295 1.930857 2.272455 3.201097 5.691713 36 H 6.111271 2.400657 4.092588 1.917046 3.828995 37 H 3.809262 4.881665 5.957441 3.957738 1.919876 38 H 2.748831 6.728466 6.855578 6.759394 6.063072 39 H 4.175780 7.438957 7.138117 7.974544 8.143574 40 H 3.860400 7.977798 7.397207 8.360160 8.017344 41 H 3.974912 5.834138 6.101615 6.355855 6.952021 42 H 4.433271 7.396366 8.004337 7.349319 6.817221 43 H 5.711251 9.300761 9.251107 9.562086 9.196498 44 H 4.715057 5.390925 6.522711 5.484104 5.961446 45 H 6.074849 8.343643 8.929152 8.503115 8.464596 11 12 13 14 15 11 C 0.000000 12 O 6.297944 0.000000 13 O 6.598649 2.702270 0.000000 14 O 5.234398 6.123974 4.211686 0.000000 15 C 1.537102 7.810800 7.916213 5.883792 0.000000 16 O 1.431626 6.075653 6.311631 4.888729 2.422559 17 C 2.502611 8.640046 8.980995 7.008413 1.527077 18 O 2.404528 8.316875 8.491271 6.639358 1.419096 19 C 2.379010 6.972469 7.480089 6.129242 2.878105 20 C 2.891867 8.387726 8.697145 6.729043 2.510945 21 O 3.732871 9.982976 10.155157 7.767059 2.375089 22 O 3.589470 7.091816 7.509572 6.205772 4.134233 23 O 4.166366 9.389018 9.901759 8.067895 3.732311 24 H 4.024709 4.599140 4.323426 4.520773 5.032054 25 H 5.685179 2.646629 2.634616 5.147682 6.996539 26 H 3.712517 4.101084 3.344741 2.661049 4.914749 27 H 2.146659 6.216827 6.154524 4.890779 2.694140 28 H 2.148169 5.884327 5.332435 3.309780 2.850407 29 H 4.322103 2.083959 3.360427 5.152661 5.848099 30 H 5.330713 3.585748 4.774040 6.736167 6.590688 31 H 5.746571 2.699438 2.078527 4.149531 7.114585 32 H 6.009728 5.170060 3.204980 2.029501 6.972770 33 H 6.371947 4.987884 2.526031 2.092915 7.340791 34 H 1.101668 6.179903 6.912420 6.134622 2.161373 35 H 6.384711 0.972623 3.498615 6.799060 7.895432 36 H 7.096701 2.140366 0.974020 5.170355 8.488772 37 H 4.950260 6.125756 4.305325 0.971070 5.552339 38 H 2.159332 8.116783 7.859389 5.271972 1.102223 39 H 2.753824 8.598410 9.256514 7.733064 2.144383 40 H 3.226997 9.276212 9.405072 7.300297 1.926998 41 H 2.616767 6.852311 7.747378 6.908986 3.256846 42 H 3.280538 8.663521 8.641562 6.206759 2.777276 43 H 4.424612 10.548986 10.830185 8.495097 3.214222 44 H 3.814959 6.319301 6.889709 6.101728 4.662575 45 H 4.676345 9.405473 9.894443 8.110143 4.434218 16 17 18 19 20 16 O 0.000000 17 C 2.844258 0.000000 18 O 3.653391 2.425680 0.000000 19 C 1.419853 2.485629 4.149330 0.000000 20 C 2.417193 1.522462 3.762504 1.528629 0.000000 21 O 4.125275 1.422131 2.827318 3.763221 2.445812 22 O 2.292468 3.692440 5.475416 1.395391 2.357179 23 O 3.679064 2.370767 4.790100 2.450379 1.421651 24 H 4.738869 6.405014 4.979250 6.065993 6.857904 25 H 5.953003 8.186204 7.176046 7.181803 8.318393 26 H 3.146660 5.847861 5.802915 4.362015 5.443419 27 H 3.329077 4.140790 2.537882 4.505864 4.882804 28 H 2.555372 4.194460 3.452798 3.929022 4.420563 29 H 4.009606 6.592116 6.495639 4.898160 6.304260 30 H 5.955944 7.658757 6.470120 6.989524 8.060205 31 H 5.074557 7.903439 7.965290 6.014292 7.337157 32 H 5.318112 7.893272 7.892604 6.395253 7.318607 33 H 6.057483 8.504246 7.984709 7.328240 8.222171 34 H 2.084516 2.760874 2.626316 2.629324 3.274391 35 H 6.327834 8.712571 8.271242 7.182316 8.582971 36 H 6.825084 9.503621 9.027529 7.921863 9.219897 37 H 4.876934 6.817461 6.126682 6.207865 6.751216 38 H 2.677978 2.144724 2.083258 3.274835 2.767812 39 H 3.245617 1.102980 2.629576 2.737488 2.141934 40 H 4.329244 2.468560 0.972250 4.623417 3.921346 41 H 2.066806 2.750400 4.284975 1.105837 2.169041 42 H 2.655182 2.156279 4.106752 2.134506 1.100186 43 H 4.628790 1.937246 3.719112 3.978300 2.546604 44 H 2.484905 4.403240 5.945409 1.930869 3.209939 45 H 3.908318 3.212233 5.605115 2.597123 1.939719 21 22 23 24 25 21 O 0.000000 22 O 4.793861 0.000000 23 O 2.861835 2.867554 0.000000 24 H 7.392793 6.883979 8.170563 0.000000 25 H 9.355562 7.670588 9.542810 2.465630 0.000000 26 H 6.983316 4.458221 6.694505 3.635282 3.890483 27 H 4.995164 5.615828 6.184943 2.461566 4.727142 28 H 5.094357 4.705851 5.831126 2.913903 4.712439 29 H 7.947240 5.113056 7.321706 3.788242 3.044347 30 H 8.836864 7.761842 9.147305 2.720287 2.281091 31 H 9.146885 5.785971 8.405957 4.892073 3.755402 32 H 8.854175 6.127366 8.524485 5.313008 5.040240 33 H 9.438595 7.344493 9.534986 4.504473 4.112693 34 H 4.061941 3.908548 4.308621 4.217310 5.723679 35 H 10.063974 7.435833 9.546900 4.597747 2.697796 36 H 10.735663 7.942988 10.367779 4.759868 2.666251 37 H 7.544674 6.494749 8.141144 3.818758 4.758192 38 H 2.590569 4.297866 4.065895 5.194616 7.194451 39 H 2.076153 4.017166 2.577607 6.560312 8.253573 40 H 2.350655 5.917494 4.776833 5.894437 8.131904 41 H 4.097720 2.072129 2.688868 6.188938 7.202222 42 H 2.683980 2.555089 2.088874 7.005059 8.497175 43 H 0.971453 4.859890 2.442668 8.236173 10.104070 44 H 5.611360 0.970759 3.732557 6.668620 7.157073 45 H 3.736396 2.502474 0.971009 8.584251 9.773145 26 27 28 29 30 26 H 0.000000 27 H 3.995185 0.000000 28 H 2.622700 1.787665 0.000000 29 H 2.645624 4.660234 4.214697 0.000000 30 H 5.063379 4.378398 5.115865 3.528325 0.000000 31 H 2.388858 6.007748 4.925791 2.427800 5.320833 32 H 2.478403 6.061958 4.500679 4.535229 6.868005 33 H 3.056565 5.810209 4.552753 4.754731 6.171501 34 H 4.318926 2.534079 3.046928 4.252978 4.961436 35 H 4.712716 6.221225 6.164431 2.408668 3.019507 36 H 4.035326 6.692716 6.031106 3.397660 4.650055 37 H 2.854371 4.245593 2.861683 5.155452 6.228885 38 H 4.771928 2.965698 2.622329 6.186320 7.104883 39 H 6.286257 4.374359 4.742502 6.588443 7.443380 40 H 6.631748 3.451337 4.247289 7.427629 7.414191 41 H 4.878720 4.700010 4.480090 4.822880 6.702395 42 H 5.305771 5.074202 4.300073 6.606990 8.502900 43 H 7.611534 5.873373 5.915188 8.486398 9.546346 44 H 4.076789 5.726896 4.800840 4.420353 7.315521 45 H 6.710156 6.758172 6.196559 7.370985 9.526984 31 32 33 34 35 31 H 0.000000 32 H 2.715720 0.000000 33 H 3.261835 1.777000 0.000000 34 H 6.061805 6.741979 7.046904 0.000000 35 H 3.611713 6.023750 5.743150 6.113631 0.000000 36 H 2.397712 4.072127 3.487218 7.277841 2.914071 37 H 4.522697 2.812174 2.342217 5.826524 6.696075 38 H 7.098791 6.539229 6.940720 3.065723 8.312581 39 H 8.177062 8.499199 9.057495 2.552537 8.559333 40 H 8.843283 8.633332 8.772055 3.455075 9.235992 41 H 6.303647 7.079682 7.914586 2.380075 6.928791 42 H 7.301926 6.893733 7.869424 3.942427 8.962003 43 H 9.688220 9.464770 10.168737 4.652910 10.629475 44 H 5.071790 5.750262 6.983146 4.025556 6.685796 45 H 8.260666 8.378625 9.539171 4.868754 9.631113 36 37 38 39 40 36 H 0.000000 37 H 5.245427 0.000000 38 H 8.531862 4.973609 0.000000 39 H 9.683647 7.506187 3.048722 0.000000 40 H 9.965969 6.803246 2.376573 2.726296 0.000000 41 H 8.072706 6.922533 3.934994 2.538694 4.790971 42 H 9.253723 6.299763 2.578621 3.056906 4.211569 43 H 11.385308 8.343127 3.458600 2.342438 3.232745 44 H 7.246954 6.430523 4.883642 4.609268 6.499367 45 H 10.350986 8.296634 4.657042 3.465311 5.652750 41 42 43 44 45 41 H 0.000000 42 H 3.058481 0.000000 43 H 4.239228 2.859910 0.000000 44 H 2.303927 3.457589 5.727729 0.000000 45 H 2.930894 2.322881 3.311800 3.363197 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951998 -1.110489 -0.876424 2 8 0 2.321362 0.147944 -1.410511 3 8 0 0.705307 -1.098275 -0.240652 4 6 0 3.013659 -1.542101 0.147911 5 6 0 2.414900 1.209056 -0.432057 6 6 0 -0.392857 -0.801979 -1.101191 7 6 0 3.110130 -0.505524 1.264884 8 8 0 2.749660 -2.790380 0.781842 9 6 0 3.418164 0.877495 0.675741 10 6 0 2.764676 2.454765 -1.240735 11 6 0 -1.644670 -0.719524 -0.249030 12 8 0 4.175483 -0.831818 2.154574 13 8 0 4.739583 0.898644 0.157187 14 8 0 1.779655 2.707184 -2.231601 15 6 0 -2.922463 -0.643729 -1.100020 16 8 0 -1.543700 0.457279 0.559976 17 6 0 -4.132343 -0.453428 -0.187913 18 8 0 -3.042304 -1.840998 -1.852361 19 6 0 -2.616258 0.593972 1.480256 20 6 0 -3.937557 0.747696 0.727100 21 8 0 -5.273350 -0.313907 -1.025228 22 8 0 -2.427144 1.755351 2.230289 23 8 0 -5.055292 0.794138 1.604370 24 1 0 1.935526 -1.784893 -1.747519 25 1 0 3.975780 -1.564789 -0.380681 26 1 0 1.427469 1.346400 0.027914 27 1 0 -0.516430 -1.594406 -1.852090 28 1 0 -0.234862 0.154791 -1.613816 29 1 0 2.152367 -0.477936 1.801512 30 1 0 2.886444 -3.501006 0.136803 31 1 0 3.307785 1.631942 1.473433 32 1 0 2.784685 3.328570 -0.581550 33 1 0 3.763255 2.331549 -1.679767 34 1 0 -1.695431 -1.614823 0.390921 35 1 0 4.108385 -1.790489 2.304385 36 1 0 5.276353 0.428877 0.820445 37 1 0 1.730570 1.892221 -2.757340 38 1 0 -2.851643 0.231716 -1.765958 39 1 0 -4.234139 -1.354154 0.440493 40 1 0 -3.939150 -1.830392 -2.227628 41 1 0 -2.656226 -0.301526 2.127838 42 1 0 -3.867949 1.663998 0.122158 43 1 0 -6.025372 -0.127510 -0.439190 44 1 0 -1.604342 1.656035 2.735765 45 1 0 -4.921435 1.557276 2.189657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155865 0.1251987 0.1228373 389 basis functions, 732 primitive gaussians, 389 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2273.2068406516 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RB+HF-LYP) = -1297.88465742 A.U. after 8 cycles Convg = 0.3866D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000022452 RMS 0.000005270 Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 2.43D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00247 0.00266 0.00354 0.00395 0.00461 Eigenvalues --- 0.00549 0.00597 0.00686 0.00753 0.00790 Eigenvalues --- 0.00853 0.00978 0.01216 0.01267 0.01322 Eigenvalues --- 0.01363 0.01386 0.01520 0.02800 0.02864 Eigenvalues --- 0.03093 0.03268 0.04242 0.04455 0.04697 Eigenvalues --- 0.04768 0.04796 0.04862 0.04925 0.04971 Eigenvalues --- 0.05196 0.05244 0.05342 0.05480 0.05632 Eigenvalues --- 0.05658 0.05862 0.05890 0.06011 0.06064 Eigenvalues --- 0.06308 0.06504 0.06516 0.06700 0.06774 Eigenvalues --- 0.06999 0.07028 0.07763 0.07922 0.08463 Eigenvalues --- 0.09028 0.09167 0.09755 0.10819 0.11063 Eigenvalues --- 0.11447 0.11578 0.12041 0.13470 0.13975 Eigenvalues --- 0.14195 0.14562 0.15659 0.15927 0.16034 Eigenvalues --- 0.16068 0.16127 0.16334 0.16690 0.17129 Eigenvalues --- 0.17420 0.17619 0.17838 0.17954 0.18557 Eigenvalues --- 0.19039 0.19441 0.19866 0.20517 0.20886 Eigenvalues --- 0.22345 0.23590 0.25737 0.26157 0.26413 Eigenvalues --- 0.26861 0.27177 0.27340 0.27649 0.28256 Eigenvalues --- 0.28668 0.29588 0.31031 0.33941 0.34001 Eigenvalues --- 0.34184 0.34237 0.34293 0.34311 0.34334 Eigenvalues --- 0.34355 0.34386 0.34395 0.34419 0.34476 Eigenvalues --- 0.34615 0.34786 0.36414 0.37687 0.37878 Eigenvalues --- 0.38651 0.39578 0.40207 0.41162 0.41242 Eigenvalues --- 0.41441 0.41652 0.42328 0.42720 0.44306 Eigenvalues --- 0.45800 0.50968 0.51074 0.51291 0.51349 Eigenvalues --- 0.51398 0.51460 0.51654 0.520301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.22327 -0.05658 -0.17188 -0.05916 0.01194 DIIS coeff's: 0.18332 -0.07520 -0.05370 -0.00895 0.00801 DIIS coeff's: -0.00712 0.00360 -0.00085 0.00438 -0.00320 DIIS coeff's: 0.00213 Cosine: 0.898 > 0.500 Length: 1.412 GDIIS step was calculated using 16 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00036568 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67604 -0.00000 0.00001 -0.00004 -0.00003 2.67601 R2 2.64467 0.00000 0.00002 -0.00001 0.00001 2.64468 R3 2.90470 0.00001 0.00001 -0.00000 0.00001 2.90471 R4 2.08204 0.00000 -0.00000 0.00001 0.00001 2.08205 R5 2.73331 -0.00001 0.00004 -0.00005 -0.00001 2.73330 R6 2.69528 0.00001 0.00004 -0.00001 0.00003 2.69532 R7 2.88542 -0.00002 -0.00003 -0.00001 -0.00005 2.88538 R8 2.69229 -0.00002 0.00001 -0.00003 -0.00002 2.69227 R9 2.07492 0.00000 0.00001 -0.00001 0.00001 2.07492 R10 2.89300 0.00001 0.00002 0.00000 0.00002 2.89303 R11 2.88336 -0.00001 -0.00007 0.00004 -0.00003 2.88333 R12 2.07479 -0.00000 -0.00004 0.00003 -0.00001 2.07479 R13 2.86592 0.00000 0.00004 -0.00002 0.00002 2.86594 R14 2.07617 -0.00000 -0.00001 -0.00000 -0.00002 2.07616 R15 2.07281 -0.00000 -0.00001 0.00000 -0.00000 2.07281 R16 2.89980 -0.00001 -0.00004 0.00002 -0.00001 2.89979 R17 2.69443 -0.00000 0.00001 0.00001 0.00002 2.69445 R18 2.07529 0.00000 -0.00001 0.00001 0.00000 2.07530 R19 1.83194 -0.00000 0.00001 -0.00001 0.00000 1.83194 R20 2.68281 0.00000 0.00001 -0.00000 0.00001 2.68281 R21 2.08529 -0.00000 0.00000 -0.00001 -0.00001 2.08528 R22 2.68301 -0.00001 -0.00000 0.00001 0.00001 2.68302 R23 2.06876 0.00000 0.00003 -0.00001 0.00002 2.06878 R24 2.07448 0.00001 -0.00000 0.00001 0.00001 2.07449 R25 2.90470 -0.00002 0.00002 -0.00008 -0.00007 2.90464 R26 2.70538 0.00000 -0.00004 0.00003 -0.00001 2.70537 R27 2.08185 0.00000 -0.00001 0.00001 0.00001 2.08186 R28 1.83799 -0.00000 -0.00000 0.00000 -0.00000 1.83799 R29 1.84063 0.00000 0.00000 0.00000 0.00001 1.84064 R30 1.83506 0.00002 0.00000 0.00001 0.00002 1.83507 R31 2.88576 0.00001 -0.00002 0.00002 0.00000 2.88576 R32 2.68170 0.00002 0.00009 -0.00002 0.00008 2.68178 R33 2.08290 -0.00000 -0.00004 0.00002 -0.00002 2.08288 R34 2.68313 0.00002 0.00001 0.00005 0.00007 2.68320 R35 2.87704 -0.00001 0.00002 -0.00002 -0.00001 2.87703 R36 2.68744 -0.00000 -0.00002 0.00001 -0.00001 2.68743 R37 2.08433 -0.00000 -0.00002 0.00001 -0.00002 2.08431 R38 1.83729 0.00000 -0.00002 0.00002 -0.00000 1.83728 R39 2.88869 -0.00001 -0.00002 -0.00000 -0.00002 2.88867 R40 2.63691 -0.00001 0.00002 -0.00004 -0.00002 2.63689 R41 2.08973 -0.00000 -0.00001 -0.00001 -0.00002 2.08971 R42 2.68653 0.00001 0.00001 0.00003 0.00005 2.68658 R43 2.07905 -0.00000 -0.00000 -0.00000 -0.00001 2.07905 R44 1.83578 0.00000 -0.00004 0.00004 0.00000 1.83578 R45 1.83447 -0.00000 -0.00000 -0.00001 -0.00001 1.83446 R46 1.83494 -0.00000 -0.00000 -0.00001 -0.00001 1.83493 A1 1.97788 0.00000 0.00003 -0.00003 -0.00001 1.97787 A2 1.89728 0.00000 0.00003 -0.00002 0.00001 1.89730 A3 1.82313 0.00000 -0.00000 0.00002 0.00002 1.82315 A4 1.89124 -0.00001 -0.00005 0.00001 -0.00004 1.89120 A5 1.92965 0.00001 -0.00001 0.00006 0.00005 1.92970 A6 1.94479 -0.00000 0.00000 -0.00004 -0.00003 1.94475 A7 1.99728 -0.00000 -0.00004 0.00001 -0.00003 1.99726 A8 1.99720 0.00002 0.00004 0.00001 0.00005 1.99725 A9 1.91825 0.00000 0.00002 0.00000 0.00003 1.91828 A10 1.99826 -0.00000 0.00001 -0.00003 -0.00002 1.99824 A11 1.86523 0.00000 0.00002 0.00001 0.00003 1.86526 A12 1.85565 -0.00000 -0.00004 0.00001 -0.00003 1.85562 A13 1.88687 0.00000 0.00001 0.00001 0.00002 1.88689 A14 1.93743 0.00000 -0.00002 0.00000 -0.00002 1.93741 A15 1.95304 0.00000 -0.00001 0.00003 0.00002 1.95306 A16 1.82889 0.00000 0.00006 -0.00002 0.00004 1.82894 A17 1.89338 -0.00000 0.00000 0.00001 0.00001 1.89338 A18 1.99337 -0.00001 -0.00007 -0.00001 -0.00008 1.99329 A19 1.88948 0.00000 0.00003 -0.00003 0.00000 1.88948 A20 1.90295 0.00000 -0.00000 0.00002 0.00002 1.90296 A21 1.88368 -0.00001 -0.00009 0.00003 -0.00006 1.88362 A22 1.92744 0.00000 -0.00001 -0.00001 -0.00001 1.92743 A23 1.93079 0.00000 0.00001 0.00001 0.00002 1.93081 A24 1.90754 0.00000 0.00009 -0.00006 0.00003 1.90756 A25 1.91141 0.00000 -0.00003 0.00004 0.00001 1.91143 A26 1.90278 -0.00000 0.00002 -0.00001 0.00002 1.90280 A27 1.92163 -0.00000 0.00001 -0.00001 -0.00000 1.92163 A28 1.92656 0.00000 -0.00005 0.00005 -0.00000 1.92656 A29 1.89590 0.00000 0.00000 0.00005 0.00005 1.89595 A30 1.87112 -0.00000 0.00001 -0.00004 -0.00002 1.87110 A31 1.91775 -0.00000 0.00001 -0.00001 -0.00000 1.91774 A32 1.93101 0.00000 0.00002 -0.00004 -0.00002 1.93100 A33 1.89658 -0.00001 -0.00005 -0.00001 -0.00006 1.89653 A34 1.91927 0.00000 0.00001 0.00003 0.00005 1.91932 A35 1.92031 0.00000 0.00004 -0.00003 0.00000 1.92031 A36 1.88543 0.00000 0.00002 -0.00002 0.00000 1.88543 A37 1.91825 -0.00000 -0.00002 -0.00001 -0.00002 1.91823 A38 1.89503 0.00000 -0.00002 0.00002 0.00000 1.89503 A39 1.92512 -0.00000 -0.00004 0.00001 -0.00003 1.92510 A40 1.93477 -0.00001 -0.00003 0.00002 -0.00001 1.93476 A41 1.91422 -0.00000 -0.00006 0.00001 -0.00005 1.91417 A42 1.90589 0.00001 0.00003 -0.00000 0.00002 1.90591 A43 1.86607 0.00001 0.00013 -0.00006 0.00007 1.86614 A44 1.95189 -0.00000 -0.00004 0.00003 -0.00001 1.95188 A45 1.88997 0.00000 -0.00003 0.00001 -0.00002 1.88995 A46 1.95818 0.00001 0.00008 0.00000 0.00009 1.95827 A47 1.87969 -0.00001 -0.00005 -0.00000 -0.00005 1.87964 A48 1.89679 -0.00000 -0.00001 -0.00004 -0.00005 1.89674 A49 1.90811 0.00000 0.00003 -0.00002 0.00001 1.90812 A50 1.90009 -0.00000 -0.00005 0.00002 -0.00003 1.90006 A51 1.92092 0.00000 -0.00001 0.00004 0.00003 1.92094 A52 1.84432 -0.00001 -0.00002 -0.00003 -0.00006 1.84427 A53 1.83075 -0.00000 0.00001 -0.00004 -0.00003 1.83072 A54 1.83766 -0.00002 0.00004 -0.00001 0.00003 1.83768 A55 1.91144 -0.00000 -0.00002 -0.00002 -0.00004 1.91140 A56 1.89875 0.00000 -0.00003 0.00004 0.00001 1.89876 A57 1.89678 0.00000 0.00006 0.00000 0.00007 1.89685 A58 1.93359 0.00000 0.00001 0.00001 0.00002 1.93361 A59 1.88893 -0.00000 -0.00000 -0.00004 -0.00004 1.88889 A60 1.93394 -0.00000 -0.00002 0.00000 -0.00002 1.93393 A61 1.97374 -0.00000 0.00004 0.00000 0.00004 1.97378 A62 1.93470 0.00000 -0.00001 0.00004 0.00002 1.93473 A63 1.87153 0.00000 0.00005 0.00001 0.00006 1.87159 A64 1.88773 -0.00000 0.00002 -0.00004 -0.00003 1.88770 A65 1.95963 -0.00001 -0.00008 0.00000 -0.00008 1.95955 A66 1.88984 0.00000 0.00003 -0.00002 0.00001 1.88985 A67 1.91933 -0.00000 0.00000 0.00001 0.00001 1.91933 A68 1.84764 0.00001 0.00005 0.00001 0.00006 1.84770 A69 1.92121 -0.00000 0.00002 -0.00006 -0.00004 1.92117 A70 1.90301 0.00000 -0.00001 0.00000 -0.00001 1.90300 A71 1.90594 -0.00000 0.00001 -0.00001 0.00000 1.90594 A72 1.87368 0.00000 0.00000 -0.00000 0.00000 1.87368 A73 1.91635 0.00000 0.00000 0.00003 0.00003 1.91639 A74 1.94348 -0.00000 -0.00002 0.00003 0.00001 1.94350 A75 1.90431 -0.00000 0.00007 -0.00001 0.00006 1.90437 A76 1.87135 -0.00000 -0.00004 -0.00001 -0.00005 1.87130 A77 1.91208 0.00000 0.00003 -0.00001 0.00002 1.91210 A78 1.95934 0.00000 -0.00002 0.00002 -0.00000 1.95933 A79 1.87547 0.00000 -0.00000 -0.00001 -0.00002 1.87545 A80 1.94104 -0.00000 -0.00003 0.00002 -0.00001 1.94103 A81 1.85953 -0.00001 0.00001 -0.00006 -0.00005 1.85947 A82 1.88557 -0.00000 -0.00002 0.00004 0.00002 1.88559 A83 1.86423 0.00000 0.00002 -0.00000 0.00002 1.86425 D1 1.04460 -0.00000 0.00001 -0.00007 -0.00006 1.04454 D2 -1.05923 0.00000 0.00003 -0.00004 -0.00002 -1.05924 D3 -3.13710 0.00000 0.00001 0.00000 0.00001 -3.13709 D4 1.10554 0.00000 -0.00021 0.00011 -0.00009 1.10545 D5 -3.07040 0.00000 -0.00018 0.00007 -0.00011 -3.07051 D6 -0.93438 -0.00000 -0.00021 0.00007 -0.00014 -0.93453 D7 1.03706 0.00000 -0.00005 0.00008 0.00003 1.03709 D8 3.12387 -0.00000 -0.00008 0.00007 -0.00001 3.12386 D9 -1.00642 0.00000 -0.00009 0.00006 -0.00003 -1.00645 D10 -1.11947 0.00000 -0.00008 0.00013 0.00005 -1.11941 D11 0.96734 -0.00000 -0.00011 0.00012 0.00001 0.96735 D12 3.12024 0.00000 -0.00011 0.00011 -0.00000 3.12023 D13 3.03696 0.00000 -0.00003 0.00007 0.00004 3.03700 D14 -1.15942 -0.00000 -0.00007 0.00006 -0.00000 -1.15942 D15 0.99348 -0.00000 -0.00007 0.00005 -0.00002 0.99346 D16 1.01073 -0.00000 0.00001 -0.00005 -0.00004 1.01069 D17 -3.10331 -0.00001 -0.00004 -0.00006 -0.00010 -3.10341 D18 -1.07265 -0.00000 -0.00002 -0.00004 -0.00006 -1.07271 D19 -3.06510 -0.00000 0.00019 -0.00006 0.00013 -3.06496 D20 1.13391 -0.00000 0.00014 0.00000 0.00015 1.13406 D21 -0.97423 -0.00000 0.00011 0.00001 0.00012 -0.97412 D22 -0.98616 -0.00000 0.00006 0.00000 0.00006 -0.98609 D23 -3.04857 0.00000 0.00007 0.00003 0.00010 -3.04847 D24 1.11456 -0.00000 0.00008 0.00001 0.00009 1.11465 D25 3.12523 0.00000 0.00006 0.00004 0.00010 3.12532 D26 1.06282 0.00000 0.00006 0.00006 0.00013 1.06294 D27 -1.05724 0.00000 0.00007 0.00005 0.00012 -1.05712 D28 1.04377 0.00000 0.00010 0.00002 0.00013 1.04389 D29 -1.01864 0.00000 0.00011 0.00005 0.00016 -1.01849 D30 -3.13870 0.00000 0.00012 0.00003 0.00015 -3.13855 D31 1.24883 0.00000 -0.00036 0.00006 -0.00030 1.24853 D32 -2.91286 -0.00000 -0.00035 0.00005 -0.00031 -2.91316 D33 -0.86476 -0.00000 -0.00038 0.00006 -0.00031 -0.86507 D34 -0.90037 -0.00000 -0.00004 0.00012 0.00008 -0.90030 D35 1.21495 -0.00000 -0.00003 0.00011 0.00008 1.21502 D36 -2.96578 -0.00000 -0.00004 0.00009 0.00004 -2.96573 D37 -2.97456 0.00000 -0.00006 0.00013 0.00006 -2.97450 D38 -0.85924 -0.00000 -0.00005 0.00012 0.00006 -0.85918 D39 1.24322 0.00000 -0.00006 0.00009 0.00003 1.24325 D40 1.18530 0.00000 -0.00003 0.00013 0.00010 1.18540 D41 -2.98257 -0.00000 -0.00002 0.00012 0.00010 -2.98247 D42 -0.88010 -0.00000 -0.00003 0.00009 0.00006 -0.88004 D43 1.01410 -0.00000 0.00006 0.00013 0.00019 1.01429 D44 3.07073 -0.00000 0.00017 0.00006 0.00024 3.07096 D45 -1.14398 0.00000 0.00011 0.00008 0.00019 -1.14379 D46 -3.12583 -0.00000 0.00004 0.00015 0.00019 -3.12564 D47 -1.06921 -0.00000 0.00015 0.00009 0.00024 -1.06897 D48 0.99926 0.00000 0.00010 0.00010 0.00020 0.99946 D49 -1.00994 -0.00000 0.00003 0.00012 0.00015 -1.00979 D50 1.04668 -0.00000 0.00014 0.00006 0.00020 1.04688 D51 3.11516 0.00000 0.00008 0.00007 0.00016 3.11531 D52 -2.97029 0.00000 0.00004 -0.00008 -0.00004 -2.97033 D53 1.21227 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D71 -2.85196 0.00000 0.00015 0.00012 0.00026 -2.85170 D72 1.34026 0.00001 0.00012 0.00017 0.00029 1.34055 D73 -2.85265 -0.00000 -0.00006 -0.00005 -0.00010 -2.85275 D74 -0.73672 -0.00000 -0.00003 -0.00003 -0.00006 -0.73678 D75 1.35220 -0.00000 -0.00009 -0.00001 -0.00009 1.35210 D76 -0.97787 -0.00001 -0.00175 -0.00011 -0.00186 -0.97973 D77 -3.06361 -0.00000 -0.00174 -0.00010 -0.00184 -3.06545 D78 1.15359 -0.00001 -0.00177 -0.00009 -0.00185 1.15174 D79 -3.06512 0.00000 -0.00005 0.00001 -0.00004 -3.06516 D80 1.10238 -0.00000 -0.00003 -0.00002 -0.00005 1.10233 D81 -1.00488 -0.00000 -0.00003 -0.00005 -0.00008 -1.00495 D82 -0.98105 0.00000 -0.00004 -0.00001 -0.00004 -0.98109 D83 -3.09674 -0.00000 -0.00002 -0.00004 -0.00005 -3.09679 D84 1.07919 -0.00000 -0.00001 -0.00006 -0.00008 1.07912 D85 1.11795 0.00000 -0.00006 0.00004 -0.00002 1.11793 D86 -0.99773 -0.00000 -0.00004 0.00001 -0.00003 -0.99776 D87 -3.10499 -0.00000 -0.00004 -0.00001 -0.00005 -3.10504 D88 -3.06411 0.00001 0.00006 0.00007 0.00012 -3.06399 D89 1.08717 0.00000 -0.00004 0.00008 0.00004 1.08721 D90 -0.99903 0.00000 0.00001 0.00004 0.00005 -0.99898 D91 0.94055 0.00000 -0.00000 0.00001 0.00000 0.94055 D92 3.08518 -0.00000 -0.00008 0.00004 -0.00004 3.08514 D93 -1.12880 -0.00000 -0.00004 0.00003 -0.00001 -1.12881 D94 3.03505 0.00001 -0.00005 0.00005 0.00000 3.03505 D95 -1.10350 0.00000 -0.00012 0.00008 -0.00004 -1.10354 D96 0.96571 0.00000 -0.00008 0.00007 -0.00001 0.96569 D97 -1.12459 0.00000 -0.00007 0.00003 -0.00003 -1.12462 D98 1.02005 -0.00000 -0.00015 0.00007 -0.00008 1.01997 D99 3.08925 -0.00000 -0.00011 0.00006 -0.00005 3.08921 D100 2.94445 0.00001 0.00058 0.00020 0.00078 2.94524 D101 0.84239 0.00000 0.00062 0.00019 0.00081 0.84320 D102 -1.25451 0.00001 0.00063 0.00023 0.00086 -1.25365 D103 -1.10075 0.00000 0.00014 -0.00005 0.00009 -1.10066 D104 3.13134 0.00000 0.00013 -0.00002 0.00012 3.13146 D105 1.00427 0.00000 0.00016 -0.00005 0.00010 1.00438 D106 -0.94168 -0.00000 0.00004 -0.00001 0.00003 -0.94165 D107 -3.06770 -0.00000 0.00005 -0.00002 0.00003 -3.06767 D108 1.10707 -0.00000 0.00010 -0.00004 0.00006 1.10713 D109 -3.03445 -0.00000 0.00005 -0.00005 -0.00001 -3.03446 D110 1.12272 -0.00001 0.00006 -0.00007 -0.00001 1.12271 D111 -0.98570 -0.00000 0.00010 -0.00008 0.00002 -0.98568 D112 1.12638 -0.00000 0.00008 -0.00005 0.00003 1.12640 D113 -0.99964 -0.00000 0.00009 -0.00006 0.00002 -0.99962 D114 -3.10806 0.00000 0.00013 -0.00008 0.00005 -3.10801 D115 -3.06959 -0.00000 -0.00080 0.00007 -0.00073 -3.07032 D116 -0.94046 -0.00000 -0.00084 0.00012 -0.00071 -0.94117 D117 1.16496 -0.00000 -0.00085 0.00011 -0.00074 1.16422 D118 0.99769 -0.00000 -0.00013 0.00000 -0.00012 0.99757 D119 3.06957 -0.00000 -0.00014 -0.00001 -0.00015 3.06942 D120 -1.07407 -0.00000 -0.00020 0.00003 -0.00017 -1.07424 D121 3.06688 0.00000 -0.00013 -0.00002 -0.00016 3.06672 D122 -1.14443 -0.00000 -0.00014 -0.00003 -0.00018 -1.14461 D123 0.99512 -0.00000 -0.00020 0.00000 -0.00020 0.99492 D124 -1.10105 0.00000 -0.00015 0.00003 -0.00012 -1.10117 D125 0.97082 -0.00000 -0.00016 0.00002 -0.00014 0.97068 D126 3.11038 -0.00000 -0.00022 0.00005 -0.00017 3.11021 D127 -1.09266 -0.00001 -0.00065 -0.00053 -0.00118 -1.09384 D128 3.10962 -0.00001 -0.00067 -0.00046 -0.00112 3.10850 D129 1.01152 -0.00001 -0.00066 -0.00051 -0.00117 1.01035 D130 3.13351 0.00001 0.00074 0.00044 0.00118 3.13470 D131 1.04234 0.00001 0.00069 0.00045 0.00114 1.04348 D132 -1.05968 0.00001 0.00074 0.00043 0.00117 -1.05851 Item Value Threshold Converged? Maximum Force 0.000022 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.002669 0.010000 YES RMS Displacement 0.000366 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5371 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4464 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4263 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5269 -DE/DX = 0.0 ! ! R8 R(4,8) 1.4247 -DE/DX = 0.0 ! ! R9 R(4,25) 1.098 -DE/DX = 0.0 ! ! R10 R(5,9) 1.5309 -DE/DX = 0.0 ! ! R11 R(5,10) 1.5258 -DE/DX = 0.0 ! ! R12 R(5,26) 1.0979 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5166 -DE/DX = 0.0 ! ! R14 R(6,27) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,28) 1.0969 -DE/DX = 0.0 ! ! R16 R(7,9) 1.5345 -DE/DX = 0.0 ! ! R17 R(7,12) 1.4258 -DE/DX = 0.0 ! ! R18 R(7,29) 1.0982 -DE/DX = 0.0 ! ! R19 R(8,30) 0.9694 -DE/DX = 0.0 ! ! R20 R(9,13) 1.4197 -DE/DX = 0.0 ! ! R21 R(9,31) 1.1035 -DE/DX = 0.0 ! ! R22 R(10,14) 1.4198 -DE/DX = 0.0 ! ! R23 R(10,32) 1.0947 -DE/DX = 0.0 ! ! R24 R(10,33) 1.0978 -DE/DX = 0.0 ! ! R25 R(11,15) 1.5371 -DE/DX = 0.0 ! ! R26 R(11,16) 1.4316 -DE/DX = 0.0 ! ! R27 R(11,34) 1.1017 -DE/DX = 0.0 ! ! R28 R(12,35) 0.9726 -DE/DX = 0.0 ! ! R29 R(13,36) 0.974 -DE/DX = 0.0 ! ! R30 R(14,37) 0.9711 -DE/DX = 0.0 ! ! R31 R(15,17) 1.5271 -DE/DX = 0.0 ! ! R32 R(15,18) 1.4191 -DE/DX = 0.0 ! ! R33 R(15,38) 1.1022 -DE/DX = 0.0 ! ! R34 R(16,19) 1.4199 -DE/DX = 0.0 ! ! R35 R(17,20) 1.5225 -DE/DX = 0.0 ! ! R36 R(17,21) 1.4221 -DE/DX = 0.0 ! ! R37 R(17,39) 1.103 -DE/DX = 0.0 ! ! R38 R(18,40) 0.9723 -DE/DX = 0.0 ! ! R39 R(19,20) 1.5286 -DE/DX = 0.0 ! ! R40 R(19,22) 1.3954 -DE/DX = 0.0 ! ! R41 R(19,41) 1.1058 -DE/DX = 0.0 ! ! R42 R(20,23) 1.4217 -DE/DX = 0.0 ! ! R43 R(20,42) 1.1002 -DE/DX = 0.0 ! ! R44 R(21,43) 0.9715 -DE/DX = 0.0 ! ! R45 R(22,44) 0.9708 -DE/DX = 0.0 ! ! R46 R(23,45) 0.971 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3241 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7063 -DE/DX = 0.0 ! ! A3 A(2,1,24) 104.4579 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.36 -DE/DX = 0.0 ! ! A5 A(3,1,24) 110.5605 -DE/DX = 0.0 ! ! A6 A(4,1,24) 111.428 -DE/DX = 0.0 ! ! A7 A(1,2,5) 114.4359 -DE/DX = 0.0 ! ! A8 A(1,3,6) 114.4313 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.9079 -DE/DX = 0.0 ! ! A10 A(1,4,8) 114.4918 -DE/DX = 0.0 ! ! A11 A(1,4,25) 106.87 -DE/DX = 0.0 ! ! A12 A(7,4,8) 106.3211 -DE/DX = 0.0 ! ! A13 A(7,4,25) 108.1095 -DE/DX = 0.0 ! ! A14 A(8,4,25) 111.0066 -DE/DX = 0.0 ! ! A15 A(2,5,9) 111.9011 -DE/DX = 0.0 ! ! A16 A(2,5,10) 104.7878 -DE/DX = 0.0 ! ! A17 A(2,5,26) 108.4824 -DE/DX = 0.0 ! ! A18 A(9,5,10) 114.2116 -DE/DX = 0.0 ! ! A19 A(9,5,26) 108.2593 -DE/DX = 0.0 ! ! A20 A(10,5,26) 109.0309 -DE/DX = 0.0 ! ! A21 A(3,6,11) 107.9271 -DE/DX = 0.0 ! ! A22 A(3,6,27) 110.4341 -DE/DX = 0.0 ! ! A23 A(3,6,28) 110.6263 -DE/DX = 0.0 ! ! A24 A(11,6,27) 109.2937 -DE/DX = 0.0 ! ! A25 A(11,6,28) 109.516 -DE/DX = 0.0 ! ! A26 A(27,6,28) 109.0212 -DE/DX = 0.0 ! ! A27 A(4,7,9) 110.1015 -DE/DX = 0.0 ! ! A28 A(4,7,12) 110.384 -DE/DX = 0.0 ! ! A29 A(4,7,29) 108.6273 -DE/DX = 0.0 ! ! A30 A(9,7,12) 107.2073 -DE/DX = 0.0 ! ! A31 A(9,7,29) 109.8788 -DE/DX = 0.0 ! ! A32 A(12,7,29) 110.6389 -DE/DX = 0.0 ! ! A33 A(4,8,30) 108.6663 -DE/DX = 0.0 ! ! A34 A(5,9,7) 109.9661 -DE/DX = 0.0 ! ! A35 A(5,9,13) 110.0258 -DE/DX = 0.0 ! ! A36 A(5,9,31) 108.0271 -DE/DX = 0.0 ! ! A37 A(7,9,13) 109.9077 -DE/DX = 0.0 ! ! A38 A(7,9,31) 108.5772 -DE/DX = 0.0 ! ! A39 A(13,9,31) 110.3015 -DE/DX = 0.0 ! ! A40 A(5,10,14) 110.8543 -DE/DX = 0.0 ! ! A41 A(5,10,32) 109.6769 -DE/DX = 0.0 ! ! A42 A(5,10,33) 109.1992 -DE/DX = 0.0 ! ! A43 A(14,10,32) 106.9181 -DE/DX = 0.0 ! ! A44 A(14,10,33) 111.8352 -DE/DX = 0.0 ! ! A45 A(32,10,33) 108.287 -DE/DX = 0.0 ! ! A46 A(6,11,15) 112.1955 -DE/DX = 0.0 ! ! A47 A(6,11,16) 107.6981 -DE/DX = 0.0 ! ! A48 A(6,11,34) 108.6781 -DE/DX = 0.0 ! ! A49 A(15,11,16) 109.3266 -DE/DX = 0.0 ! ! A50 A(15,11,34) 108.8669 -DE/DX = 0.0 ! ! A51 A(16,11,34) 110.0605 -DE/DX = 0.0 ! ! A52 A(7,12,35) 105.6718 -DE/DX = 0.0 ! ! A53 A(9,13,36) 104.8942 -DE/DX = 0.0 ! ! A54 A(10,14,37) 105.29 -DE/DX = 0.0 ! ! A55 A(11,15,17) 109.5174 -DE/DX = 0.0 ! ! A56 A(11,15,18) 108.7906 -DE/DX = 0.0 ! ! A57 A(11,15,38) 108.6777 -DE/DX = 0.0 ! ! A58 A(17,15,18) 110.7865 -DE/DX = 0.0 ! ! A59 A(17,15,38) 108.2278 -DE/DX = 0.0 ! ! A60 A(18,15,38) 110.8068 -DE/DX = 0.0 ! ! A61 A(11,16,19) 113.087 -DE/DX = 0.0 ! ! A62 A(15,17,20) 110.8502 -DE/DX = 0.0 ! ! A63 A(15,17,21) 107.231 -DE/DX = 0.0 ! ! A64 A(15,17,39) 108.1588 -DE/DX = 0.0 ! ! A65 A(20,17,21) 112.2785 -DE/DX = 0.0 ! ! A66 A(20,17,39) 108.2799 -DE/DX = 0.0 ! ! A67 A(21,17,39) 109.9692 -DE/DX = 0.0 ! ! A68 A(15,18,40) 105.8621 -DE/DX = 0.0 ! ! A69 A(16,19,20) 110.077 -DE/DX = 0.0 ! ! A70 A(16,19,22) 109.0344 -DE/DX = 0.0 ! ! A71 A(16,19,41) 109.2021 -DE/DX = 0.0 ! ! A72 A(20,19,22) 107.3542 -DE/DX = 0.0 ! ! A73 A(20,19,41) 109.799 -DE/DX = 0.0 ! ! A74 A(22,19,41) 111.3534 -DE/DX = 0.0 ! ! A75 A(17,20,19) 109.1091 -DE/DX = 0.0 ! ! A76 A(17,20,23) 107.2206 -DE/DX = 0.0 ! ! A77 A(17,20,42) 109.5543 -DE/DX = 0.0 ! ! A78 A(19,20,23) 112.2617 -DE/DX = 0.0 ! ! A79 A(19,20,42) 107.4565 -DE/DX = 0.0 ! ! A80 A(23,20,42) 111.2132 -DE/DX = 0.0 ! ! A81 A(17,21,43) 106.543 -DE/DX = 0.0 ! ! A82 A(19,22,44) 108.0353 -DE/DX = 0.0 ! ! A83 A(20,23,45) 106.8125 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 59.851 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -60.6894 -DE/DX = 0.0 ! ! D3 D(24,1,2,5) -179.7428 -DE/DX = 0.0 ! ! D4 D(2,1,3,6) 63.3429 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -175.9208 -DE/DX = 0.0 ! ! D6 D(24,1,3,6) -53.5363 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 59.4193 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 178.9844 -DE/DX = 0.0 ! ! D9 D(2,1,4,25) -57.6636 -DE/DX = 0.0 ! ! D10 D(3,1,4,7) -64.1407 -DE/DX = 0.0 ! ! D11 D(3,1,4,8) 55.4244 -DE/DX = 0.0 ! ! D12 D(3,1,4,25) 178.7764 -DE/DX = 0.0 ! ! D13 D(24,1,4,7) 174.0051 -DE/DX = 0.0 ! ! D14 D(24,1,4,8) -66.4299 -DE/DX = 0.0 ! ! D15 D(24,1,4,25) 56.9221 -DE/DX = 0.0 ! ! D16 D(1,2,5,9) 57.9105 -DE/DX = 0.0 ! ! D17 D(1,2,5,10) -177.8067 -DE/DX = 0.0 ! ! D18 D(1,2,5,26) -61.4584 -DE/DX = 0.0 ! ! D19 D(1,3,6,11) -175.617 -DE/DX = 0.0 ! ! D20 D(1,3,6,27) 64.9685 -DE/DX = 0.0 ! ! D21 D(1,3,6,28) -55.8195 -DE/DX = 0.0 ! ! D22 D(1,4,7,9) -56.5026 -DE/DX = 0.0 ! ! D23 D(1,4,7,12) -174.6702 -DE/DX = 0.0 ! ! D24 D(1,4,7,29) 63.8595 -DE/DX = 0.0 ! ! D25 D(8,4,7,9) 179.0625 -DE/DX = 0.0 ! ! D26 D(8,4,7,12) 60.8949 -DE/DX = 0.0 ! ! D27 D(8,4,7,29) -60.5755 -DE/DX = 0.0 ! ! D28 D(25,4,7,9) 59.8035 -DE/DX = 0.0 ! ! D29 D(25,4,7,12) -58.364 -DE/DX = 0.0 ! ! D30 D(25,4,7,29) -179.8344 -DE/DX = 0.0 ! ! D31 D(1,4,8,30) 71.5528 -DE/DX = 0.0 ! ! D32 D(7,4,8,30) -166.8944 -DE/DX = 0.0 ! ! D33 D(25,4,8,30) -49.5469 -DE/DX = 0.0 ! ! D34 D(2,5,9,7) -51.5875 -DE/DX = 0.0 ! ! D35 D(2,5,9,13) 69.6113 -DE/DX = 0.0 ! ! D36 D(2,5,9,31) -169.9265 -DE/DX = 0.0 ! ! D37 D(10,5,9,7) -170.4297 -DE/DX = 0.0 ! ! D38 D(10,5,9,13) -49.2309 -DE/DX = 0.0 ! ! D39 D(10,5,9,31) 71.2313 -DE/DX = 0.0 ! ! D40 D(26,5,9,7) 67.9127 -DE/DX = 0.0 ! ! D41 D(26,5,9,13) -170.8884 -DE/DX = 0.0 ! ! D42 D(26,5,9,31) -50.4263 -DE/DX = 0.0 ! ! D43 D(2,5,10,14) 58.1038 -DE/DX = 0.0 ! ! D44 D(2,5,10,32) 175.9398 -DE/DX = 0.0 ! ! D45 D(2,5,10,33) -65.5455 -DE/DX = 0.0 ! ! D46 D(9,5,10,14) -179.0971 -DE/DX = 0.0 ! ! D47 D(9,5,10,32) -61.2612 -DE/DX = 0.0 ! ! D48 D(9,5,10,33) 57.2536 -DE/DX = 0.0 ! ! D49 D(26,5,10,14) -57.8653 -DE/DX = 0.0 ! ! D50 D(26,5,10,32) 59.9706 -DE/DX = 0.0 ! ! D51 D(26,5,10,33) 178.4854 -DE/DX = 0.0 ! ! D52 D(3,6,11,15) -170.185 -DE/DX = 0.0 ! ! D53 D(3,6,11,16) 69.4577 -DE/DX = 0.0 ! ! D54 D(3,6,11,34) -49.7479 -DE/DX = 0.0 ! ! D55 D(27,6,11,15) -50.0504 -DE/DX = 0.0 ! ! D56 D(27,6,11,16) -170.4077 -DE/DX = 0.0 ! ! D57 D(27,6,11,34) 70.3868 -DE/DX = 0.0 ! ! D58 D(28,6,11,15) 69.3189 -DE/DX = 0.0 ! ! D59 D(28,6,11,16) -51.0384 -DE/DX = 0.0 ! ! D60 D(28,6,11,34) -170.2439 -DE/DX = 0.0 ! ! D61 D(4,7,9,5) 52.1915 -DE/DX = 0.0 ! ! D62 D(4,7,9,13) -69.078 -DE/DX = 0.0 ! ! D63 D(4,7,9,31) 170.1908 -DE/DX = 0.0 ! ! D64 D(12,7,9,5) 172.2989 -DE/DX = 0.0 ! ! D65 D(12,7,9,13) 51.0293 -DE/DX = 0.0 ! ! D66 D(12,7,9,31) -69.7019 -DE/DX = 0.0 ! ! D67 D(29,7,9,5) -67.4129 -DE/DX = 0.0 ! ! D68 D(29,7,9,13) 171.3176 -DE/DX = 0.0 ! ! D69 D(29,7,9,31) 50.5864 -DE/DX = 0.0 ! ! D70 D(4,7,12,35) -43.4783 -DE/DX = 0.0 ! ! D71 D(9,7,12,35) -163.4054 -DE/DX = 0.0 ! ! D72 D(29,7,12,35) 76.7915 -DE/DX = 0.0 ! ! D73 D(5,9,13,36) -163.4447 -DE/DX = 0.0 ! ! D74 D(7,9,13,36) -42.2108 -DE/DX = 0.0 ! ! D75 D(31,9,13,36) 77.4751 -DE/DX = 0.0 ! ! D76 D(5,10,14,37) -56.0277 -DE/DX = 0.0 ! ! D77 D(32,10,14,37) -175.5322 -DE/DX = 0.0 ! ! D78 D(33,10,14,37) 66.0958 -DE/DX = 0.0 ! ! D79 D(6,11,15,17) -175.6184 -DE/DX = 0.0 ! ! D80 D(6,11,15,18) 63.1617 -DE/DX = 0.0 ! ! D81 D(6,11,15,38) -57.5751 -DE/DX = 0.0 ! ! D82 D(16,11,15,17) -56.2101 -DE/DX = 0.0 ! ! D83 D(16,11,15,18) -177.43 -DE/DX = 0.0 ! ! D84 D(16,11,15,38) 61.8332 -DE/DX = 0.0 ! ! D85 D(34,11,15,17) 64.0539 -DE/DX = 0.0 ! ! D86 D(34,11,15,18) -57.1659 -DE/DX = 0.0 ! ! D87 D(34,11,15,38) -177.9028 -DE/DX = 0.0 ! ! D88 D(6,11,16,19) -175.5605 -DE/DX = 0.0 ! ! D89 D(15,11,16,19) 62.29 -DE/DX = 0.0 ! ! D90 D(34,11,16,19) -57.2403 -DE/DX = 0.0 ! ! D91 D(11,15,17,20) 53.8894 -DE/DX = 0.0 ! ! D92 D(11,15,17,21) 176.7681 -DE/DX = 0.0 ! ! D93 D(11,15,17,39) -64.6752 -DE/DX = 0.0 ! ! D94 D(18,15,17,20) 173.8955 -DE/DX = 0.0 ! ! D95 D(18,15,17,21) -63.2258 -DE/DX = 0.0 ! ! D96 D(18,15,17,39) 55.3309 -DE/DX = 0.0 ! ! D97 D(38,15,17,20) -64.4341 -DE/DX = 0.0 ! ! D98 D(38,15,17,21) 58.4446 -DE/DX = 0.0 ! ! D99 D(38,15,17,39) 177.0012 -DE/DX = 0.0 ! ! D100 D(11,15,18,40) 168.7046 -DE/DX = 0.0 ! ! D101 D(17,15,18,40) 48.2651 -DE/DX = 0.0 ! ! D102 D(38,15,18,40) -71.878 -DE/DX = 0.0 ! ! D103 D(11,16,19,20) -63.0684 -DE/DX = 0.0 ! ! D104 D(11,16,19,22) 179.4128 -DE/DX = 0.0 ! ! D105 D(11,16,19,41) 57.5405 -DE/DX = 0.0 ! ! D106 D(15,17,20,19) -53.9545 -DE/DX = 0.0 ! ! D107 D(15,17,20,23) -175.7663 -DE/DX = 0.0 ! ! D108 D(15,17,20,42) 63.4303 -DE/DX = 0.0 ! ! D109 D(21,17,20,19) -173.8614 -DE/DX = 0.0 ! ! D110 D(21,17,20,23) 64.3269 -DE/DX = 0.0 ! ! D111 D(21,17,20,42) -56.4766 -DE/DX = 0.0 ! ! D112 D(39,17,20,19) 64.5368 -DE/DX = 0.0 ! ! D113 D(39,17,20,23) -57.275 -DE/DX = 0.0 ! ! D114 D(39,17,20,42) -178.0785 -DE/DX = 0.0 ! ! D115 D(15,17,21,43) -175.8745 -DE/DX = 0.0 ! ! D116 D(20,17,21,43) -53.8842 -DE/DX = 0.0 ! ! D117 D(39,17,21,43) 66.7471 -DE/DX = 0.0 ! ! D118 D(16,19,20,17) 57.1634 -DE/DX = 0.0 ! ! D119 D(16,19,20,23) 175.8732 -DE/DX = 0.0 ! ! D120 D(16,19,20,42) -61.5396 -DE/DX = 0.0 ! ! D121 D(22,19,20,17) 175.7192 -DE/DX = 0.0 ! ! D122 D(22,19,20,23) -65.571 -DE/DX = 0.0 ! ! D123 D(22,19,20,42) 57.0162 -DE/DX = 0.0 ! ! D124 D(41,19,20,17) -63.0856 -DE/DX = 0.0 ! ! D125 D(41,19,20,23) 55.6241 -DE/DX = 0.0 ! ! D126 D(41,19,20,42) 178.2114 -DE/DX = 0.0 ! ! D127 D(16,19,22,44) -62.6048 -DE/DX = 0.0 ! ! D128 D(20,19,22,44) 178.1683 -DE/DX = 0.0 ! ! D129 D(41,19,22,44) 57.9558 -DE/DX = 0.0 ! ! D130 D(17,20,23,45) 179.5372 -DE/DX = 0.0 ! ! D131 D(19,20,23,45) 59.7215 -DE/DX = 0.0 ! ! D132 D(42,20,23,45) -60.7153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416098 0.000000 3 O 1.399498 2.352290 0.000000 4 C 1.537100 2.400877 2.382530 0.000000 5 C 2.406664 1.446403 2.878042 2.874672 0.000000 6 C 2.375720 2.892233 1.426283 3.703024 3.517883 7 C 2.508476 2.864772 2.898476 1.526901 2.510525 8 O 2.491614 3.691016 2.843957 1.424698 4.192982 9 C 2.917352 2.467320 3.478942 2.509317 1.530911 10 C 3.674807 2.355159 4.226731 4.238545 1.525809 11 C 3.671852 4.222671 2.380318 4.747023 4.498114 12 O 3.769415 4.136125 4.224953 2.425084 3.735703 13 O 3.588258 2.978090 4.518998 2.989337 2.418204 14 O 4.054731 2.741778 4.427147 5.024070 2.426167 15 C 4.901860 5.312330 3.755774 6.132043 5.689151 16 O 4.091582 4.349392 2.849348 4.993679 4.149676 17 C 6.158327 6.595961 4.880725 7.236252 6.759428 18 O 5.140929 5.737598 4.146545 6.384756 6.411020 19 C 5.415542 5.738952 4.105852 6.167164 5.417363 20 C 6.380517 6.641020 5.089237 7.341528 6.473809 21 O 7.270649 7.618490 6.080718 8.459269 7.860055 22 O 6.086181 6.195764 4.905199 6.694164 5.552649 23 O 7.673595 7.995130 6.337968 8.525682 7.753900 24 H 1.101770 1.999575 2.062894 2.194077 3.305143 25 H 2.132567 2.594437 3.306544 1.097998 3.183269 26 H 2.670068 2.074707 2.563217 3.297550 1.097933 27 H 2.698006 3.359143 2.082191 4.057619 4.297510 28 H 2.631927 2.564305 2.083188 4.066450 3.086951 29 H 2.758915 3.276794 2.578611 2.146780 2.811351 30 H 2.759418 4.003541 3.266948 1.963063 4.767666 31 H 3.857579 3.390046 4.143073 3.452255 2.146384 32 H 4.526099 3.319371 4.902753 4.930312 2.156717 33 H 3.971604 2.630529 4.815163 4.348272 2.152866 34 H 3.894131 4.742060 2.535597 4.715917 5.054346 35 H 3.902557 4.555374 4.305498 2.431152 4.399235 36 H 4.037369 3.713228 4.934833 3.075197 3.219527 37 H 3.550091 2.281553 4.040786 4.677753 2.518326 38 H 5.066336 5.185879 4.092350 6.419587 5.520051 39 H 6.329450 6.975465 4.992751 7.256136 7.179214 40 H 6.086841 6.616305 5.104415 7.353085 7.268856 41 H 5.560193 6.123587 4.188611 6.132433 5.878031 42 H 6.524319 6.554011 5.355040 7.591855 6.323632 43 H 8.049588 8.407574 6.803223 9.167870 8.545447 44 H 5.774870 5.905684 4.666879 6.184739 5.137041 45 H 7.985106 8.210087 6.679714 8.760171 7.798491 6 7 8 9 10 6 C 0.000000 7 C 4.237583 0.000000 8 O 4.168329 2.363013 0.000000 9 C 4.527913 1.534509 3.729807 0.000000 10 C 4.538266 3.893684 5.621617 2.566653 0.000000 11 C 1.516580 4.994582 4.966012 5.388688 5.522855 12 O 5.609868 1.425831 2.784480 2.383742 4.931543 13 O 5.551357 2.419463 4.237792 1.419681 2.876795 14 O 4.279236 4.931234 6.343892 3.805932 1.419789 15 C 2.534552 6.481053 6.349999 6.758032 6.477964 16 O 2.381102 4.804374 5.387898 4.980971 5.078840 17 C 3.865143 7.386931 7.332376 7.715402 7.558763 18 O 2.943363 7.025179 6.433288 7.451117 7.249047 19 C 3.681856 5.834963 6.382374 6.094414 6.310372 20 C 4.278907 7.178416 7.565702 7.357045 7.190715 21 O 4.905426 8.692759 8.588778 8.936171 8.504225 22 O 4.666586 6.058462 7.039955 6.111864 6.284280 23 O 5.621917 8.275173 8.628012 8.524597 8.485529 24 H 2.608682 3.477219 2.841036 3.893419 4.349599 25 H 4.492883 2.139924 2.087319 2.718770 4.285239 26 H 3.033809 2.791247 4.407895 2.145324 2.150829 27 H 1.098663 4.904398 4.362946 5.289731 5.247399 28 H 1.096884 4.462275 4.829139 4.371381 3.798196 29 H 3.874126 1.098199 2.596898 2.169516 4.269768 30 H 4.423934 3.208662 0.969420 4.443473 6.114216 31 H 5.123222 2.156692 4.510735 1.103488 2.887682 32 H 5.237197 4.267963 6.269100 2.826632 1.094742 33 H 5.237080 4.140836 5.772439 2.789584 1.097766 34 H 2.140985 5.008769 4.614498 5.695755 6.254310 35 H 5.730295 1.930857 2.272455 3.201097 5.691713 36 H 6.111271 2.400657 4.092588 1.917046 3.828995 37 H 3.809262 4.881665 5.957441 3.957738 1.919876 38 H 2.748831 6.728466 6.855578 6.759394 6.063072 39 H 4.175780 7.438957 7.138117 7.974544 8.143574 40 H 3.860400 7.977798 7.397207 8.360160 8.017344 41 H 3.974912 5.834138 6.101615 6.355855 6.952021 42 H 4.433271 7.396366 8.004337 7.349319 6.817221 43 H 5.711251 9.300761 9.251107 9.562086 9.196498 44 H 4.715057 5.390925 6.522711 5.484104 5.961446 45 H 6.074849 8.343643 8.929152 8.503115 8.464596 11 12 13 14 15 11 C 0.000000 12 O 6.297944 0.000000 13 O 6.598649 2.702270 0.000000 14 O 5.234398 6.123974 4.211686 0.000000 15 C 1.537102 7.810800 7.916213 5.883792 0.000000 16 O 1.431626 6.075653 6.311631 4.888729 2.422559 17 C 2.502611 8.640046 8.980995 7.008413 1.527077 18 O 2.404528 8.316875 8.491271 6.639358 1.419096 19 C 2.379010 6.972469 7.480089 6.129242 2.878105 20 C 2.891867 8.387726 8.697145 6.729043 2.510945 21 O 3.732871 9.982976 10.155157 7.767059 2.375089 22 O 3.589470 7.091816 7.509572 6.205772 4.134233 23 O 4.166366 9.389018 9.901759 8.067895 3.732311 24 H 4.024709 4.599140 4.323426 4.520773 5.032054 25 H 5.685179 2.646629 2.634616 5.147682 6.996539 26 H 3.712517 4.101084 3.344741 2.661049 4.914749 27 H 2.146659 6.216827 6.154524 4.890779 2.694140 28 H 2.148169 5.884327 5.332435 3.309780 2.850407 29 H 4.322103 2.083959 3.360427 5.152661 5.848099 30 H 5.330713 3.585748 4.774040 6.736167 6.590688 31 H 5.746571 2.699438 2.078527 4.149531 7.114585 32 H 6.009728 5.170060 3.204980 2.029501 6.972770 33 H 6.371947 4.987884 2.526031 2.092915 7.340791 34 H 1.101668 6.179903 6.912420 6.134622 2.161373 35 H 6.384711 0.972623 3.498615 6.799060 7.895432 36 H 7.096701 2.140366 0.974020 5.170355 8.488772 37 H 4.950260 6.125756 4.305325 0.971070 5.552339 38 H 2.159332 8.116783 7.859389 5.271972 1.102223 39 H 2.753824 8.598410 9.256514 7.733064 2.144383 40 H 3.226997 9.276212 9.405072 7.300297 1.926998 41 H 2.616767 6.852311 7.747378 6.908986 3.256846 42 H 3.280538 8.663521 8.641562 6.206759 2.777276 43 H 4.424612 10.548986 10.830185 8.495097 3.214222 44 H 3.814959 6.319301 6.889709 6.101728 4.662575 45 H 4.676345 9.405473 9.894443 8.110143 4.434218 16 17 18 19 20 16 O 0.000000 17 C 2.844258 0.000000 18 O 3.653391 2.425680 0.000000 19 C 1.419853 2.485629 4.149330 0.000000 20 C 2.417193 1.522462 3.762504 1.528629 0.000000 21 O 4.125275 1.422131 2.827318 3.763221 2.445812 22 O 2.292468 3.692440 5.475416 1.395391 2.357179 23 O 3.679064 2.370767 4.790100 2.450379 1.421651 24 H 4.738869 6.405014 4.979250 6.065993 6.857904 25 H 5.953003 8.186204 7.176046 7.181803 8.318393 26 H 3.146660 5.847861 5.802915 4.362015 5.443419 27 H 3.329077 4.140790 2.537882 4.505864 4.882804 28 H 2.555372 4.194460 3.452798 3.929022 4.420563 29 H 4.009606 6.592116 6.495639 4.898160 6.304260 30 H 5.955944 7.658757 6.470120 6.989524 8.060205 31 H 5.074557 7.903439 7.965290 6.014292 7.337157 32 H 5.318112 7.893272 7.892604 6.395253 7.318607 33 H 6.057483 8.504246 7.984709 7.328240 8.222171 34 H 2.084516 2.760874 2.626316 2.629324 3.274391 35 H 6.327834 8.712571 8.271242 7.182316 8.582971 36 H 6.825084 9.503621 9.027529 7.921863 9.219897 37 H 4.876934 6.817461 6.126682 6.207865 6.751216 38 H 2.677978 2.144724 2.083258 3.274835 2.767812 39 H 3.245617 1.102980 2.629576 2.737488 2.141934 40 H 4.329244 2.468560 0.972250 4.623417 3.921346 41 H 2.066806 2.750400 4.284975 1.105837 2.169041 42 H 2.655182 2.156279 4.106752 2.134506 1.100186 43 H 4.628790 1.937246 3.719112 3.978300 2.546604 44 H 2.484905 4.403240 5.945409 1.930869 3.209939 45 H 3.908318 3.212233 5.605115 2.597123 1.939719 21 22 23 24 25 21 O 0.000000 22 O 4.793861 0.000000 23 O 2.861835 2.867554 0.000000 24 H 7.392793 6.883979 8.170563 0.000000 25 H 9.355562 7.670588 9.542810 2.465630 0.000000 26 H 6.983316 4.458221 6.694505 3.635282 3.890483 27 H 4.995164 5.615828 6.184943 2.461566 4.727142 28 H 5.094357 4.705851 5.831126 2.913903 4.712439 29 H 7.947240 5.113056 7.321706 3.788242 3.044347 30 H 8.836864 7.761842 9.147305 2.720287 2.281091 31 H 9.146885 5.785971 8.405957 4.892073 3.755402 32 H 8.854175 6.127366 8.524485 5.313008 5.040240 33 H 9.438595 7.344493 9.534986 4.504473 4.112693 34 H 4.061941 3.908548 4.308621 4.217310 5.723679 35 H 10.063974 7.435833 9.546900 4.597747 2.697796 36 H 10.735663 7.942988 10.367779 4.759868 2.666251 37 H 7.544674 6.494749 8.141144 3.818758 4.758192 38 H 2.590569 4.297866 4.065895 5.194616 7.194451 39 H 2.076153 4.017166 2.577607 6.560312 8.253573 40 H 2.350655 5.917494 4.776833 5.894437 8.131904 41 H 4.097720 2.072129 2.688868 6.188938 7.202222 42 H 2.683980 2.555089 2.088874 7.005059 8.497175 43 H 0.971453 4.859890 2.442668 8.236173 10.104070 44 H 5.611360 0.970759 3.732557 6.668620 7.157073 45 H 3.736396 2.502474 0.971009 8.584251 9.773145 26 27 28 29 30 26 H 0.000000 27 H 3.995185 0.000000 28 H 2.622700 1.787665 0.000000 29 H 2.645624 4.660234 4.214697 0.000000 30 H 5.063379 4.378398 5.115865 3.528325 0.000000 31 H 2.388858 6.007748 4.925791 2.427800 5.320833 32 H 2.478403 6.061958 4.500679 4.535229 6.868005 33 H 3.056565 5.810209 4.552753 4.754731 6.171501 34 H 4.318926 2.534079 3.046928 4.252978 4.961436 35 H 4.712716 6.221225 6.164431 2.408668 3.019507 36 H 4.035326 6.692716 6.031106 3.397660 4.650055 37 H 2.854371 4.245593 2.861683 5.155452 6.228885 38 H 4.771928 2.965698 2.622329 6.186320 7.104883 39 H 6.286257 4.374359 4.742502 6.588443 7.443380 40 H 6.631748 3.451337 4.247289 7.427629 7.414191 41 H 4.878720 4.700010 4.480090 4.822880 6.702395 42 H 5.305771 5.074202 4.300073 6.606990 8.502900 43 H 7.611534 5.873373 5.915188 8.486398 9.546346 44 H 4.076789 5.726896 4.800840 4.420353 7.315521 45 H 6.710156 6.758172 6.196559 7.370985 9.526984 31 32 33 34 35 31 H 0.000000 32 H 2.715720 0.000000 33 H 3.261835 1.777000 0.000000 34 H 6.061805 6.741979 7.046904 0.000000 35 H 3.611713 6.023750 5.743150 6.113631 0.000000 36 H 2.397712 4.072127 3.487218 7.277841 2.914071 37 H 4.522697 2.812174 2.342217 5.826524 6.696075 38 H 7.098791 6.539229 6.940720 3.065723 8.312581 39 H 8.177062 8.499199 9.057495 2.552537 8.559333 40 H 8.843283 8.633332 8.772055 3.455075 9.235992 41 H 6.303647 7.079682 7.914586 2.380075 6.928791 42 H 7.301926 6.893733 7.869424 3.942427 8.962003 43 H 9.688220 9.464770 10.168737 4.652910 10.629475 44 H 5.071790 5.750262 6.983146 4.025556 6.685796 45 H 8.260666 8.378625 9.539171 4.868754 9.631113 36 37 38 39 40 36 H 0.000000 37 H 5.245427 0.000000 38 H 8.531862 4.973609 0.000000 39 H 9.683647 7.506187 3.048722 0.000000 40 H 9.965969 6.803246 2.376573 2.726296 0.000000 41 H 8.072706 6.922533 3.934994 2.538694 4.790971 42 H 9.253723 6.299763 2.578621 3.056906 4.211569 43 H 11.385308 8.343127 3.458600 2.342438 3.232745 44 H 7.246954 6.430523 4.883642 4.609268 6.499367 45 H 10.350986 8.296634 4.657042 3.465311 5.652750 41 42 43 44 45 41 H 0.000000 42 H 3.058481 0.000000 43 H 4.239228 2.859910 0.000000 44 H 2.303927 3.457589 5.727729 0.000000 45 H 2.930894 2.322881 3.311800 3.363197 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951998 -1.110489 -0.876424 2 8 0 2.321362 0.147944 -1.410511 3 8 0 0.705307 -1.098275 -0.240652 4 6 0 3.013659 -1.542101 0.147911 5 6 0 2.414900 1.209056 -0.432057 6 6 0 -0.392857 -0.801979 -1.101191 7 6 0 3.110130 -0.505524 1.264884 8 8 0 2.749660 -2.790380 0.781842 9 6 0 3.418164 0.877495 0.675741 10 6 0 2.764676 2.454765 -1.240735 11 6 0 -1.644670 -0.719524 -0.249030 12 8 0 4.175483 -0.831818 2.154574 13 8 0 4.739583 0.898644 0.157187 14 8 0 1.779655 2.707184 -2.231601 15 6 0 -2.922463 -0.643729 -1.100020 16 8 0 -1.543700 0.457279 0.559976 17 6 0 -4.132343 -0.453428 -0.187913 18 8 0 -3.042304 -1.840998 -1.852361 19 6 0 -2.616258 0.593972 1.480256 20 6 0 -3.937557 0.747696 0.727100 21 8 0 -5.273350 -0.313907 -1.025228 22 8 0 -2.427144 1.755351 2.230289 23 8 0 -5.055292 0.794138 1.604370 24 1 0 1.935526 -1.784893 -1.747519 25 1 0 3.975780 -1.564789 -0.380681 26 1 0 1.427469 1.346400 0.027914 27 1 0 -0.516430 -1.594406 -1.852090 28 1 0 -0.234862 0.154791 -1.613816 29 1 0 2.152367 -0.477936 1.801512 30 1 0 2.886444 -3.501006 0.136803 31 1 0 3.307785 1.631942 1.473433 32 1 0 2.784685 3.328570 -0.581550 33 1 0 3.763255 2.331549 -1.679767 34 1 0 -1.695431 -1.614823 0.390921 35 1 0 4.108385 -1.790489 2.304385 36 1 0 5.276353 0.428877 0.820445 37 1 0 1.730570 1.892221 -2.757340 38 1 0 -2.851643 0.231716 -1.765958 39 1 0 -4.234139 -1.354154 0.440493 40 1 0 -3.939150 -1.830392 -2.227628 41 1 0 -2.656226 -0.301526 2.127838 42 1 0 -3.867949 1.663998 0.122158 43 1 0 -6.025372 -0.127510 -0.439190 44 1 0 -1.604342 1.656035 2.735765 45 1 0 -4.921435 1.557276 2.189657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155865 0.1251987 0.1228373 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17257 -19.16756 -19.16437 -19.16262 -19.16188 Alpha occ. eigenvalues -- -19.16168 -19.15787 -19.15621 -19.15196 -19.14104 Alpha occ. eigenvalues -- -19.13104 -10.29448 -10.29185 -10.24876 -10.24492 Alpha occ. eigenvalues -- -10.24403 -10.24380 -10.24288 -10.24016 -10.23932 Alpha occ. eigenvalues -- -10.23759 -10.23520 -10.22058 -1.08562 -1.08012 Alpha occ. eigenvalues -- -1.04711 -1.04580 -1.03453 -1.03156 -1.02105 Alpha occ. eigenvalues -- -1.01485 -1.01460 -1.00625 -0.99820 -0.79613 Alpha occ. eigenvalues -- -0.78640 -0.78274 -0.76361 -0.70292 -0.67835 Alpha occ. eigenvalues -- -0.65140 -0.64094 -0.62257 -0.61360 -0.59390 Alpha occ. eigenvalues -- -0.56721 -0.56411 -0.54727 -0.53249 -0.53145 Alpha occ. eigenvalues -- -0.52612 -0.52336 -0.51777 -0.50170 -0.49170 Alpha occ. eigenvalues -- -0.48620 -0.47570 -0.47175 -0.46000 -0.45607 Alpha occ. eigenvalues -- -0.44955 -0.43650 -0.42986 -0.42484 -0.41711 Alpha occ. eigenvalues -- -0.40758 -0.40482 -0.40171 -0.39062 -0.37953 Alpha occ. eigenvalues -- -0.37622 -0.37070 -0.36672 -0.36367 -0.35663 Alpha occ. eigenvalues -- -0.34074 -0.33961 -0.33352 -0.31920 -0.31754 Alpha occ. eigenvalues -- -0.30914 -0.29755 -0.29678 -0.28611 -0.28317 Alpha occ. eigenvalues -- -0.28107 -0.27349 -0.26840 -0.26462 -0.26032 Alpha occ. eigenvalues -- -0.25439 Alpha virt. eigenvalues -- 0.04866 0.05366 0.06161 0.08137 0.08317 Alpha virt. eigenvalues -- 0.08919 0.09937 0.10380 0.10896 0.11691 Alpha virt. eigenvalues -- 0.11969 0.12678 0.13838 0.13965 0.14676 Alpha virt. eigenvalues -- 0.15017 0.15906 0.16466 0.16664 0.17259 Alpha virt. eigenvalues -- 0.17511 0.17889 0.18161 0.18625 0.19054 Alpha virt. eigenvalues -- 0.19867 0.20200 0.20557 0.20973 0.21614 Alpha virt. eigenvalues -- 0.22129 0.22766 0.23194 0.24287 0.24752 Alpha virt. eigenvalues -- 0.26111 0.26927 0.27820 0.28512 0.29825 Alpha virt. eigenvalues -- 0.30873 0.31318 0.32322 0.33085 0.34171 Alpha virt. eigenvalues -- 0.34784 0.49947 0.52407 0.52934 0.53711 Alpha virt. eigenvalues -- 0.54389 0.55091 0.55751 0.56794 0.57269 Alpha virt. eigenvalues -- 0.58041 0.58578 0.59073 0.59913 0.60577 Alpha virt. eigenvalues -- 0.61343 0.62757 0.63599 0.64114 0.65416 Alpha virt. eigenvalues -- 0.65482 0.65731 0.66150 0.68053 0.69325 Alpha virt. eigenvalues -- 0.69901 0.70923 0.71877 0.72469 0.73906 Alpha virt. eigenvalues -- 0.74569 0.75134 0.75414 0.77786 0.78538 Alpha virt. eigenvalues -- 0.78917 0.79258 0.79530 0.80228 0.80609 Alpha virt. eigenvalues -- 0.81602 0.82347 0.83358 0.83533 0.84066 Alpha virt. eigenvalues -- 0.84910 0.85479 0.86092 0.87638 0.88204 Alpha virt. eigenvalues -- 0.88436 0.89419 0.90331 0.90787 0.91301 Alpha virt. eigenvalues -- 0.92272 0.92687 0.92781 0.93403 0.94582 Alpha virt. eigenvalues -- 0.95619 0.96982 0.97678 0.97924 0.98877 Alpha virt. eigenvalues -- 1.00976 1.01567 1.02586 1.04287 1.04598 Alpha virt. eigenvalues -- 1.05152 1.05678 1.06239 1.08242 1.09131 Alpha virt. eigenvalues -- 1.09266 1.11102 1.12468 1.13080 1.13745 Alpha virt. eigenvalues -- 1.15431 1.17794 1.19116 1.20455 1.21259 Alpha virt. eigenvalues -- 1.22294 1.23285 1.23917 1.25689 1.26250 Alpha virt. eigenvalues -- 1.27362 1.28805 1.29347 1.30584 1.30785 Alpha virt. eigenvalues -- 1.32928 1.33679 1.35700 1.37211 1.38570 Alpha virt. eigenvalues -- 1.40126 1.40368 1.41113 1.44443 1.47655 Alpha virt. eigenvalues -- 1.48901 1.50031 1.51138 1.52803 1.54733 Alpha virt. eigenvalues -- 1.55507 1.58752 1.59705 1.60213 1.61364 Alpha virt. eigenvalues -- 1.63214 1.63612 1.65579 1.66813 1.67120 Alpha virt. eigenvalues -- 1.68565 1.69366 1.70033 1.70461 1.71170 Alpha virt. eigenvalues -- 1.73162 1.73531 1.74599 1.76188 1.77429 Alpha virt. eigenvalues -- 1.77995 1.79003 1.79412 1.80749 1.81550 Alpha virt. eigenvalues -- 1.82337 1.83574 1.84113 1.85903 1.86223 Alpha virt. eigenvalues -- 1.87535 1.88693 1.89526 1.91454 1.92483 Alpha virt. eigenvalues -- 1.92846 1.93606 1.94080 1.95381 1.96470 Alpha virt. eigenvalues -- 1.97246 1.98564 1.99204 2.00849 2.02631 Alpha virt. eigenvalues -- 2.03479 2.04110 2.05796 2.06906 2.07486 Alpha virt. eigenvalues -- 2.08366 2.09186 2.10459 2.11043 2.11810 Alpha virt. eigenvalues -- 2.12291 2.13154 2.13480 2.14471 2.14868 Alpha virt. eigenvalues -- 2.15825 2.16965 2.18396 2.20010 2.23193 Alpha virt. eigenvalues -- 2.23775 2.25739 2.26219 2.27641 2.29411 Alpha virt. eigenvalues -- 2.30727 2.31700 2.33249 2.35286 2.36028 Alpha virt. eigenvalues -- 2.37309 2.38713 2.40471 2.42750 2.43420 Alpha virt. eigenvalues -- 2.44957 2.45457 2.47772 2.48537 2.50699 Alpha virt. eigenvalues -- 2.51808 2.52957 2.53878 2.54549 2.55824 Alpha virt. eigenvalues -- 2.57157 2.58673 2.59078 2.61151 2.61677 Alpha virt. eigenvalues -- 2.63558 2.64514 2.66199 2.68115 2.69929 Alpha virt. eigenvalues -- 2.71149 2.73304 2.76012 2.80514 2.83451 Alpha virt. eigenvalues -- 2.85114 2.86093 2.88139 2.90053 2.91926 Alpha virt. eigenvalues -- 2.93903 2.96645 2.97897 2.98794 3.00627 Alpha virt. eigenvalues -- 3.02608 3.03877 3.04676 3.09830 3.14199 Alpha virt. eigenvalues -- 3.73246 3.76640 3.77788 3.78613 3.85813 Alpha virt. eigenvalues -- 3.88967 3.90134 3.96191 4.05570 4.07467 Alpha virt. eigenvalues -- 4.13375 4.26254 4.30447 4.33304 4.36694 Alpha virt. eigenvalues -- 4.38568 4.44858 4.53400 4.59607 4.65411 Alpha virt. eigenvalues -- 4.66335 4.69974 4.77621 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.344071 2 O -0.522224 3 O -0.490833 4 C 0.085778 5 C 0.093854 6 C -0.037333 7 C 0.100725 8 O -0.640976 9 C 0.118802 10 C -0.041271 11 C 0.102806 12 O -0.662505 13 O -0.645217 14 O -0.628101 15 C 0.132539 16 O -0.502328 17 C 0.094101 18 O -0.649329 19 C 0.345361 20 C 0.095743 21 O -0.655655 22 O -0.629841 23 O -0.652704 24 H 0.116428 25 H 0.144572 26 H 0.155989 27 H 0.158919 28 H 0.156528 29 H 0.148356 30 H 0.401396 31 H 0.126553 32 H 0.142532 33 H 0.156201 34 H 0.141999 35 H 0.413245 36 H 0.410768 37 H 0.401023 38 H 0.134188 39 H 0.129891 40 H 0.413686 41 H 0.112584 42 H 0.145657 43 H 0.414069 44 H 0.408346 45 H 0.411606 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.460499 2 O -0.522224 3 O -0.490833 4 C 0.230350 5 C 0.249843 6 C 0.278115 7 C 0.249081 8 O -0.239579 9 C 0.245355 10 C 0.257462 11 C 0.244805 12 O -0.249260 13 O -0.234450 14 O -0.227078 15 C 0.266727 16 O -0.502328 17 C 0.223992 18 O -0.235642 19 C 0.457945 20 C 0.241400 21 O -0.241586 22 O -0.221495 23 O -0.241098 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9307.0457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7797 Y= -2.9270 Z= 1.7257 Tot= 3.4861 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C12H22O11\MILO\17-Jan-2007\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\melibiose_7769\\0,1\C,-0.1791567966 ,1.037198511,2.168807434\O,1.1267989598,0.5479112001,2.4145946956\O,-0 .6991028633,0.6328238792,0.9340070367\C,-0.1438750277,2.5735855499,2.1 995572321\C,2.1142236398,0.9635792143,1.4428467993\C,-0.8751568818,-0. 776288935,0.8010023867\C,0.8202866389,3.0929052173,1.135543568\O,-1.39 81654301,3.1984346133,1.9424921966\C,2.2146606133,2.488187819,1.347096 6652\C,3.4047984249,0.2777562889,1.8812029439\C,-1.336877351,-1.057356 3719,-0.6159768483\O,0.9549190693,4.508811475,1.2359263971\O,2.7942761 768,3.0126027532,2.5322243927\O,3.2382362062,-1.1315158899,1.926022332 8\C,-1.7884402961,-2.5149108261,-0.801202444\O,-0.2385640367,-0.786461 6718,-1.4934024463\C,-2.1356261245,-2.7589634331,-2.2681254852\O,-2.91 41300171,-2.7537466987,0.0292269414\C,-0.5771946508,-0.9171965074,-2.8 660712857\C,-0.977702487,-2.3602233625,-3.1726203802\O,-2.4723615393,- 4.1345243518,-2.3981211696\O,0.5448770107,-0.622964225,-3.6416341249\O ,-1.4165094286,-2.5238049702,-4.5149247297\H,-0.784808725,0.6318696836 ,2.9951195595\H,0.2459439955,2.8637158245,3.1841717147\H,1.8190692026, 0.5758097407,0.4589894725\H,-1.6346818362,-1.1364199751,1.5084538471\H ,0.0681126438,-1.30312085,0.9903328787\H,0.4366117354,2.8097190948,0.1 462813687\H,-1.9762739164,3.0604766264,2.7083469872\H,2.8411824631,2.7 349145276,0.472864256\H,4.1964271818,0.4819901425,1.1531415965\H,3.717 1122792,0.6830793746,2.8524205729\H,-2.1815223107,-0.3901594141,-0.850 7025156\H,0.0536698356,4.8496888001,1.3683951938\H,2.5813060564,3.9629 122991,2.5157806709\H,2.4857879683,-1.2816417075,2.5212199229\H,-0.953 0342817,-3.1805285095,-0.5292750527\H,-3.0063432525,-2.1321785432,-2.5 241667172\H,-3.2732857836,-3.6128061716,-0.2505851211\H,-1.4176319804, -0.237517266,-3.0996862643\H,-0.1066599923,-2.9971582791,-2.9581255202 \H,-2.6265938785,-4.2933491919,-3.3440117195\H,0.7904428099,0.30156435 91,-3.4763539043\H,-0.6766612835,-2.2610284581,-5.0862669193\\Version= IA64L-G03RevC.02\State=1-A\HF=-1297.8846574\RMSD=3.866e-09\RMSF=9.077e -06\Dipole=-1.1850052,0.5983201,-0.3448538\PG=C01 [X(C12H22O11)]\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 2 hours 45 minutes 39.2 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 14:41:07 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23279.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------- melibiose_7769 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.1791567966,1.037198511,2.168807434 O,0,1.1267989598,0.5479112001,2.4145946956 O,0,-0.6991028633,0.6328238792,0.9340070367 C,0,-0.1438750277,2.5735855499,2.1995572321 C,0,2.1142236398,0.9635792143,1.4428467993 C,0,-0.8751568818,-0.776288935,0.8010023867 C,0,0.8202866389,3.0929052173,1.135543568 O,0,-1.3981654301,3.1984346133,1.9424921966 C,0,2.2146606133,2.488187819,1.3470966652 C,0,3.4047984249,0.2777562889,1.8812029439 C,0,-1.336877351,-1.0573563719,-0.6159768483 O,0,0.9549190693,4.508811475,1.2359263971 O,0,2.7942761768,3.0126027532,2.5322243927 O,0,3.2382362062,-1.1315158899,1.9260223328 C,0,-1.7884402961,-2.5149108261,-0.801202444 O,0,-0.2385640367,-0.7864616718,-1.4934024463 C,0,-2.1356261245,-2.7589634331,-2.2681254852 O,0,-2.9141300171,-2.7537466987,0.0292269414 C,0,-0.5771946508,-0.9171965074,-2.8660712857 C,0,-0.977702487,-2.3602233625,-3.1726203802 O,0,-2.4723615393,-4.1345243518,-2.3981211696 O,0,0.5448770107,-0.622964225,-3.6416341249 O,0,-1.4165094286,-2.5238049702,-4.5149247297 H,0,-0.784808725,0.6318696836,2.9951195595 H,0,0.2459439955,2.8637158245,3.1841717147 H,0,1.8190692026,0.5758097407,0.4589894725 H,0,-1.6346818362,-1.1364199751,1.5084538471 H,0,0.0681126438,-1.30312085,0.9903328787 H,0,0.4366117354,2.8097190948,0.1462813687 H,0,-1.9762739164,3.0604766264,2.7083469872 H,0,2.8411824631,2.7349145276,0.472864256 H,0,4.1964271818,0.4819901425,1.1531415965 H,0,3.7171122792,0.6830793746,2.8524205729 H,0,-2.1815223107,-0.3901594141,-0.8507025156 H,0,0.0536698356,4.8496888001,1.3683951938 H,0,2.5813060564,3.9629122991,2.5157806709 H,0,2.4857879683,-1.2816417075,2.5212199229 H,0,-0.9530342817,-3.1805285095,-0.5292750527 H,0,-3.0063432525,-2.1321785432,-2.5241667172 H,0,-3.2732857836,-3.6128061716,-0.2505851211 H,0,-1.4176319804,-0.237517266,-3.0996862643 H,0,-0.1066599923,-2.9971582791,-2.9581255202 H,0,-2.6265938785,-4.2933491919,-3.3440117195 H,0,0.7904428099,0.3015643591,-3.4763539043 H,0,-0.6766612835,-2.2610284581,-5.0862669193 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416098 0.000000 3 O 1.399498 2.352290 0.000000 4 C 1.537100 2.400877 2.382530 0.000000 5 C 2.406664 1.446403 2.878042 2.874672 0.000000 6 C 2.375720 2.892233 1.426283 3.703024 3.517883 7 C 2.508476 2.864772 2.898476 1.526901 2.510525 8 O 2.491614 3.691016 2.843957 1.424698 4.192982 9 C 2.917352 2.467320 3.478942 2.509317 1.530911 10 C 3.674807 2.355159 4.226731 4.238545 1.525809 11 C 3.671852 4.222671 2.380318 4.747023 4.498114 12 O 3.769415 4.136125 4.224953 2.425084 3.735703 13 O 3.588258 2.978090 4.518998 2.989337 2.418204 14 O 4.054731 2.741778 4.427147 5.024070 2.426167 15 C 4.901860 5.312330 3.755774 6.132043 5.689151 16 O 4.091582 4.349392 2.849348 4.993679 4.149676 17 C 6.158327 6.595961 4.880725 7.236252 6.759428 18 O 5.140929 5.737598 4.146545 6.384756 6.411020 19 C 5.415542 5.738952 4.105852 6.167164 5.417363 20 C 6.380517 6.641020 5.089237 7.341528 6.473809 21 O 7.270649 7.618490 6.080718 8.459269 7.860055 22 O 6.086181 6.195764 4.905199 6.694164 5.552649 23 O 7.673595 7.995130 6.337968 8.525682 7.753900 24 H 1.101770 1.999575 2.062894 2.194077 3.305143 25 H 2.132567 2.594437 3.306544 1.097998 3.183269 26 H 2.670068 2.074707 2.563217 3.297550 1.097933 27 H 2.698006 3.359143 2.082191 4.057619 4.297510 28 H 2.631927 2.564305 2.083188 4.066450 3.086951 29 H 2.758915 3.276794 2.578611 2.146780 2.811351 30 H 2.759418 4.003541 3.266948 1.963063 4.767666 31 H 3.857579 3.390046 4.143073 3.452255 2.146384 32 H 4.526099 3.319371 4.902753 4.930312 2.156717 33 H 3.971604 2.630529 4.815163 4.348272 2.152866 34 H 3.894131 4.742060 2.535597 4.715917 5.054346 35 H 3.902557 4.555374 4.305498 2.431152 4.399235 36 H 4.037369 3.713228 4.934833 3.075197 3.219527 37 H 3.550091 2.281553 4.040786 4.677753 2.518326 38 H 5.066336 5.185879 4.092350 6.419587 5.520051 39 H 6.329450 6.975465 4.992751 7.256136 7.179214 40 H 6.086841 6.616305 5.104415 7.353085 7.268856 41 H 5.560193 6.123587 4.188611 6.132433 5.878031 42 H 6.524319 6.554011 5.355040 7.591855 6.323632 43 H 8.049588 8.407574 6.803223 9.167870 8.545447 44 H 5.774870 5.905684 4.666879 6.184739 5.137041 45 H 7.985106 8.210087 6.679714 8.760171 7.798491 6 7 8 9 10 6 C 0.000000 7 C 4.237583 0.000000 8 O 4.168329 2.363013 0.000000 9 C 4.527913 1.534509 3.729807 0.000000 10 C 4.538266 3.893684 5.621617 2.566653 0.000000 11 C 1.516580 4.994582 4.966012 5.388688 5.522855 12 O 5.609868 1.425831 2.784480 2.383742 4.931543 13 O 5.551357 2.419463 4.237792 1.419681 2.876795 14 O 4.279236 4.931234 6.343892 3.805932 1.419789 15 C 2.534552 6.481053 6.349999 6.758032 6.477964 16 O 2.381102 4.804374 5.387898 4.980971 5.078840 17 C 3.865143 7.386931 7.332376 7.715402 7.558763 18 O 2.943363 7.025179 6.433288 7.451117 7.249047 19 C 3.681856 5.834963 6.382374 6.094414 6.310372 20 C 4.278907 7.178416 7.565702 7.357045 7.190715 21 O 4.905426 8.692759 8.588778 8.936171 8.504225 22 O 4.666586 6.058462 7.039955 6.111864 6.284280 23 O 5.621917 8.275173 8.628012 8.524597 8.485529 24 H 2.608682 3.477219 2.841036 3.893419 4.349599 25 H 4.492883 2.139924 2.087319 2.718770 4.285239 26 H 3.033809 2.791247 4.407895 2.145324 2.150829 27 H 1.098663 4.904398 4.362946 5.289731 5.247399 28 H 1.096884 4.462275 4.829139 4.371381 3.798196 29 H 3.874126 1.098199 2.596898 2.169516 4.269768 30 H 4.423934 3.208662 0.969420 4.443473 6.114216 31 H 5.123222 2.156692 4.510735 1.103488 2.887682 32 H 5.237197 4.267963 6.269100 2.826632 1.094742 33 H 5.237080 4.140836 5.772439 2.789584 1.097766 34 H 2.140985 5.008769 4.614498 5.695755 6.254310 35 H 5.730295 1.930857 2.272455 3.201097 5.691713 36 H 6.111271 2.400657 4.092588 1.917046 3.828995 37 H 3.809262 4.881665 5.957441 3.957738 1.919876 38 H 2.748831 6.728466 6.855578 6.759394 6.063072 39 H 4.175780 7.438957 7.138117 7.974544 8.143574 40 H 3.860400 7.977798 7.397207 8.360160 8.017344 41 H 3.974912 5.834138 6.101615 6.355855 6.952021 42 H 4.433271 7.396366 8.004337 7.349319 6.817221 43 H 5.711251 9.300761 9.251107 9.562086 9.196498 44 H 4.715057 5.390925 6.522711 5.484104 5.961446 45 H 6.074849 8.343643 8.929152 8.503115 8.464596 11 12 13 14 15 11 C 0.000000 12 O 6.297944 0.000000 13 O 6.598649 2.702270 0.000000 14 O 5.234398 6.123974 4.211686 0.000000 15 C 1.537102 7.810800 7.916213 5.883792 0.000000 16 O 1.431626 6.075653 6.311631 4.888729 2.422559 17 C 2.502611 8.640046 8.980995 7.008413 1.527077 18 O 2.404528 8.316875 8.491271 6.639358 1.419096 19 C 2.379010 6.972469 7.480089 6.129242 2.878105 20 C 2.891867 8.387726 8.697145 6.729043 2.510945 21 O 3.732871 9.982976 10.155157 7.767059 2.375089 22 O 3.589470 7.091816 7.509572 6.205772 4.134233 23 O 4.166366 9.389018 9.901759 8.067895 3.732311 24 H 4.024709 4.599140 4.323426 4.520773 5.032054 25 H 5.685179 2.646629 2.634616 5.147682 6.996539 26 H 3.712517 4.101084 3.344741 2.661049 4.914749 27 H 2.146659 6.216827 6.154524 4.890779 2.694140 28 H 2.148169 5.884327 5.332435 3.309780 2.850407 29 H 4.322103 2.083959 3.360427 5.152661 5.848099 30 H 5.330713 3.585748 4.774040 6.736167 6.590688 31 H 5.746571 2.699438 2.078527 4.149531 7.114585 32 H 6.009728 5.170060 3.204980 2.029501 6.972770 33 H 6.371947 4.987884 2.526031 2.092915 7.340791 34 H 1.101668 6.179903 6.912420 6.134622 2.161373 35 H 6.384711 0.972623 3.498615 6.799060 7.895432 36 H 7.096701 2.140366 0.974020 5.170355 8.488772 37 H 4.950260 6.125756 4.305325 0.971070 5.552339 38 H 2.159332 8.116783 7.859389 5.271972 1.102223 39 H 2.753824 8.598410 9.256514 7.733064 2.144383 40 H 3.226997 9.276212 9.405072 7.300297 1.926998 41 H 2.616767 6.852311 7.747378 6.908986 3.256846 42 H 3.280538 8.663521 8.641562 6.206759 2.777276 43 H 4.424612 10.548986 10.830185 8.495097 3.214222 44 H 3.814959 6.319301 6.889709 6.101728 4.662575 45 H 4.676345 9.405473 9.894443 8.110143 4.434218 16 17 18 19 20 16 O 0.000000 17 C 2.844258 0.000000 18 O 3.653391 2.425680 0.000000 19 C 1.419853 2.485629 4.149330 0.000000 20 C 2.417193 1.522462 3.762504 1.528629 0.000000 21 O 4.125275 1.422131 2.827318 3.763221 2.445812 22 O 2.292468 3.692440 5.475416 1.395391 2.357179 23 O 3.679064 2.370767 4.790100 2.450379 1.421651 24 H 4.738869 6.405014 4.979250 6.065993 6.857904 25 H 5.953003 8.186204 7.176046 7.181803 8.318393 26 H 3.146660 5.847861 5.802915 4.362015 5.443419 27 H 3.329077 4.140790 2.537882 4.505864 4.882804 28 H 2.555372 4.194460 3.452798 3.929022 4.420563 29 H 4.009606 6.592116 6.495639 4.898160 6.304260 30 H 5.955944 7.658757 6.470120 6.989524 8.060205 31 H 5.074557 7.903439 7.965290 6.014292 7.337157 32 H 5.318112 7.893272 7.892604 6.395253 7.318607 33 H 6.057483 8.504246 7.984709 7.328240 8.222171 34 H 2.084516 2.760874 2.626316 2.629324 3.274391 35 H 6.327834 8.712571 8.271242 7.182316 8.582971 36 H 6.825084 9.503621 9.027529 7.921863 9.219897 37 H 4.876934 6.817461 6.126682 6.207865 6.751216 38 H 2.677978 2.144724 2.083258 3.274835 2.767812 39 H 3.245617 1.102980 2.629576 2.737488 2.141934 40 H 4.329244 2.468560 0.972250 4.623417 3.921346 41 H 2.066806 2.750400 4.284975 1.105837 2.169041 42 H 2.655182 2.156279 4.106752 2.134506 1.100186 43 H 4.628790 1.937246 3.719112 3.978300 2.546604 44 H 2.484905 4.403240 5.945409 1.930869 3.209939 45 H 3.908318 3.212233 5.605115 2.597123 1.939719 21 22 23 24 25 21 O 0.000000 22 O 4.793861 0.000000 23 O 2.861835 2.867554 0.000000 24 H 7.392793 6.883979 8.170563 0.000000 25 H 9.355562 7.670588 9.542810 2.465630 0.000000 26 H 6.983316 4.458221 6.694505 3.635282 3.890483 27 H 4.995164 5.615828 6.184943 2.461566 4.727142 28 H 5.094357 4.705851 5.831126 2.913903 4.712439 29 H 7.947240 5.113056 7.321706 3.788242 3.044347 30 H 8.836864 7.761842 9.147305 2.720287 2.281091 31 H 9.146885 5.785971 8.405957 4.892073 3.755402 32 H 8.854175 6.127366 8.524485 5.313008 5.040240 33 H 9.438595 7.344493 9.534986 4.504473 4.112693 34 H 4.061941 3.908548 4.308621 4.217310 5.723679 35 H 10.063974 7.435833 9.546900 4.597747 2.697796 36 H 10.735663 7.942988 10.367779 4.759868 2.666251 37 H 7.544674 6.494749 8.141144 3.818758 4.758192 38 H 2.590569 4.297866 4.065895 5.194616 7.194451 39 H 2.076153 4.017166 2.577607 6.560312 8.253573 40 H 2.350655 5.917494 4.776833 5.894437 8.131904 41 H 4.097720 2.072129 2.688868 6.188938 7.202222 42 H 2.683980 2.555089 2.088874 7.005059 8.497175 43 H 0.971453 4.859890 2.442668 8.236173 10.104070 44 H 5.611360 0.970759 3.732557 6.668620 7.157073 45 H 3.736396 2.502474 0.971009 8.584251 9.773145 26 27 28 29 30 26 H 0.000000 27 H 3.995185 0.000000 28 H 2.622700 1.787665 0.000000 29 H 2.645624 4.660234 4.214697 0.000000 30 H 5.063379 4.378398 5.115865 3.528325 0.000000 31 H 2.388858 6.007748 4.925791 2.427800 5.320833 32 H 2.478403 6.061958 4.500679 4.535229 6.868005 33 H 3.056565 5.810209 4.552753 4.754731 6.171501 34 H 4.318926 2.534079 3.046928 4.252978 4.961436 35 H 4.712716 6.221225 6.164431 2.408668 3.019507 36 H 4.035326 6.692716 6.031106 3.397660 4.650055 37 H 2.854371 4.245593 2.861683 5.155452 6.228885 38 H 4.771928 2.965698 2.622329 6.186320 7.104883 39 H 6.286257 4.374359 4.742502 6.588443 7.443380 40 H 6.631748 3.451337 4.247289 7.427629 7.414191 41 H 4.878720 4.700010 4.480090 4.822880 6.702395 42 H 5.305771 5.074202 4.300073 6.606990 8.502900 43 H 7.611534 5.873373 5.915188 8.486398 9.546346 44 H 4.076789 5.726896 4.800840 4.420353 7.315521 45 H 6.710156 6.758172 6.196559 7.370985 9.526984 31 32 33 34 35 31 H 0.000000 32 H 2.715720 0.000000 33 H 3.261835 1.777000 0.000000 34 H 6.061805 6.741979 7.046904 0.000000 35 H 3.611713 6.023750 5.743150 6.113631 0.000000 36 H 2.397712 4.072127 3.487218 7.277841 2.914071 37 H 4.522697 2.812174 2.342217 5.826524 6.696075 38 H 7.098791 6.539229 6.940720 3.065723 8.312581 39 H 8.177062 8.499199 9.057495 2.552537 8.559333 40 H 8.843283 8.633332 8.772055 3.455075 9.235992 41 H 6.303647 7.079682 7.914586 2.380075 6.928791 42 H 7.301926 6.893733 7.869424 3.942427 8.962003 43 H 9.688220 9.464770 10.168737 4.652910 10.629475 44 H 5.071790 5.750262 6.983146 4.025556 6.685796 45 H 8.260666 8.378625 9.539171 4.868754 9.631113 36 37 38 39 40 36 H 0.000000 37 H 5.245427 0.000000 38 H 8.531862 4.973609 0.000000 39 H 9.683647 7.506187 3.048722 0.000000 40 H 9.965969 6.803246 2.376573 2.726296 0.000000 41 H 8.072706 6.922533 3.934994 2.538694 4.790971 42 H 9.253723 6.299763 2.578621 3.056906 4.211569 43 H 11.385308 8.343127 3.458600 2.342438 3.232745 44 H 7.246954 6.430523 4.883642 4.609268 6.499367 45 H 10.350986 8.296634 4.657042 3.465311 5.652750 41 42 43 44 45 41 H 0.000000 42 H 3.058481 0.000000 43 H 4.239228 2.859910 0.000000 44 H 2.303927 3.457589 5.727729 0.000000 45 H 2.930894 2.322881 3.311800 3.363197 0.000000 Framework group C1[X(C12H22O11)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951998 -1.110489 -0.876424 2 8 0 2.321362 0.147944 -1.410511 3 8 0 0.705307 -1.098275 -0.240652 4 6 0 3.013659 -1.542101 0.147911 5 6 0 2.414900 1.209056 -0.432057 6 6 0 -0.392857 -0.801979 -1.101191 7 6 0 3.110130 -0.505524 1.264884 8 8 0 2.749660 -2.790380 0.781842 9 6 0 3.418164 0.877495 0.675741 10 6 0 2.764676 2.454765 -1.240735 11 6 0 -1.644670 -0.719524 -0.249030 12 8 0 4.175483 -0.831818 2.154574 13 8 0 4.739583 0.898644 0.157187 14 8 0 1.779655 2.707184 -2.231601 15 6 0 -2.922463 -0.643729 -1.100020 16 8 0 -1.543700 0.457279 0.559976 17 6 0 -4.132343 -0.453428 -0.187913 18 8 0 -3.042304 -1.840998 -1.852361 19 6 0 -2.616258 0.593972 1.480256 20 6 0 -3.937557 0.747696 0.727100 21 8 0 -5.273350 -0.313907 -1.025228 22 8 0 -2.427144 1.755351 2.230289 23 8 0 -5.055292 0.794138 1.604370 24 1 0 1.935526 -1.784893 -1.747519 25 1 0 3.975780 -1.564789 -0.380681 26 1 0 1.427469 1.346400 0.027914 27 1 0 -0.516430 -1.594406 -1.852090 28 1 0 -0.234862 0.154791 -1.613816 29 1 0 2.152367 -0.477936 1.801512 30 1 0 2.886444 -3.501006 0.136803 31 1 0 3.307785 1.631942 1.473433 32 1 0 2.784685 3.328570 -0.581550 33 1 0 3.763255 2.331549 -1.679767 34 1 0 -1.695431 -1.614823 0.390921 35 1 0 4.108385 -1.790489 2.304385 36 1 0 5.276353 0.428877 0.820445 37 1 0 1.730570 1.892221 -2.757340 38 1 0 -2.851643 0.231716 -1.765958 39 1 0 -4.234139 -1.354154 0.440493 40 1 0 -3.939150 -1.830392 -2.227628 41 1 0 -2.656226 -0.301526 2.127838 42 1 0 -3.867949 1.663998 0.122158 43 1 0 -6.025372 -0.127510 -0.439190 44 1 0 -1.604342 1.656035 2.735765 45 1 0 -4.921435 1.557276 2.189657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155865 0.1251987 0.1228373 317 basis functions, 477 primitive gaussians, 317 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2273.2068406516 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -1289.52806423 A.U. after 11 cycles Convg = 0.6210D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 317 NOA= 91 NOB= 91 NVA= 226 NVB= 226 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 116.5373 Anisotropy = 23.9456 XX= 129.4499 YX= -5.9525 ZX= -10.8756 XY= 5.5787 YY= 121.5944 ZY= -10.7368 XZ= -7.2862 YZ= -7.7251 ZZ= 98.5676 Eigenvalues: 93.2523 123.8586 132.5010 2 O Isotropic = 290.1560 Anisotropy = 44.8604 XX= 272.9318 YX= -17.1743 ZX= -42.2004 XY= 13.6862 YY= 306.9810 ZY= -17.2583 XZ= -32.3508 YZ= 15.6799 ZZ= 290.5553 Eigenvalues: 243.3863 307.0188 320.0630 3 O Isotropic = 293.1987 Anisotropy = 46.5098 XX= 305.4589 YX= 2.1585 ZX= -31.2246 XY= -26.7184 YY= 284.0758 ZY= -15.7566 XZ= -18.0841 YZ= -31.3984 ZZ= 290.0614 Eigenvalues: 250.9528 304.4382 324.2052 4 C Isotropic = 139.8884 Anisotropy = 30.1608 XX= 137.3042 YX= 10.6604 ZX= 7.5515 XY= 9.2863 YY= 147.5982 ZY= -7.1739 XZ= 3.8602 YZ= -25.4618 ZZ= 134.7628 Eigenvalues: 117.9492 141.7203 159.9956 5 C Isotropic = 140.7478 Anisotropy = 24.4862 XX= 126.6726 YX= -0.2285 ZX= 15.8768 XY= -3.6688 YY= 150.2782 ZY= 3.8185 XZ= 7.8202 YZ= 11.5218 ZZ= 145.2927 Eigenvalues: 120.0177 145.1538 157.0719 6 C Isotropic = 144.4323 Anisotropy = 56.0215 XX= 171.4892 YX= -12.2493 ZX= 16.6546 XY= -13.6755 YY= 120.0734 ZY= 3.7722 XZ= 18.6392 YZ= -1.4575 ZZ= 141.7341 Eigenvalues: 115.7087 135.8081 181.7799 7 C Isotropic = 142.9873 Anisotropy = 32.2070 XX= 150.1670 YX= 0.6323 ZX= 19.5097 XY= -8.6468 YY= 136.9516 ZY= -11.5884 XZ= 11.5667 YZ= -4.2714 ZZ= 141.8432 Eigenvalues: 127.8634 136.6398 164.4586 8 O Isotropic = 321.1165 Anisotropy = 66.2293 XX= 305.2068 YX= 10.0482 ZX= -22.0113 XY= -3.1908 YY= 335.0562 ZY= 21.7193 XZ= 1.1446 YZ= 49.0943 ZZ= 323.0865 Eigenvalues: 287.3011 310.7790 365.2694 9 C Isotropic = 144.3557 Anisotropy = 29.9892 XX= 162.8218 YX= 2.2010 ZX= -10.0311 XY= 0.5026 YY= 132.5952 ZY= 0.4351 XZ= -2.4472 YZ= -1.5048 ZZ= 137.6501 Eigenvalues: 132.5178 136.2008 164.3485 10 C Isotropic = 149.3666 Anisotropy = 46.0030 XX= 150.9323 YX= -3.2918 ZX= 21.1866 XY= 2.8758 YY= 139.4450 ZY= -8.4511 XZ= 25.7807 YZ= -14.5812 ZZ= 157.7225 Eigenvalues: 126.0274 142.0371 180.0353 11 C Isotropic = 136.4114 Anisotropy = 39.0768 XX= 133.8225 YX= 4.9487 ZX= 7.8266 XY= -4.9130 YY= 142.8986 ZY= 21.3916 XZ= 4.5948 YZ= 25.9116 ZZ= 132.5129 Eigenvalues: 112.3873 134.3843 162.4625 12 O Isotropic = 324.1260 Anisotropy = 33.7582 XX= 318.6949 YX= -1.7726 ZX= 19.0737 XY= -3.8442 YY= 346.2517 ZY= 0.2210 XZ= 3.9468 YZ= 5.7586 ZZ= 307.4314 Eigenvalues: 299.8996 325.8469 346.6315 13 O Isotropic = 330.8711 Anisotropy = 40.5471 XX= 325.4106 YX= -14.1203 ZX= 16.2595 XY= -34.1121 YY= 329.7174 ZY= -3.1427 XZ= 1.7074 YZ= -10.6847 ZZ= 337.4853 Eigenvalues: 303.2303 331.4805 357.9025 14 O Isotropic = 329.1646 Anisotropy = 49.7360 XX= 323.5206 YX= -6.1148 ZX= 4.9091 XY= 17.7325 YY= 357.3503 ZY= 24.3821 XZ= -11.7182 YZ= 6.7870 ZZ= 306.6230 Eigenvalues: 301.1464 324.0255 362.3220 15 C Isotropic = 141.6407 Anisotropy = 33.5610 XX= 135.4912 YX= 7.4640 ZX= 6.6277 XY= -2.5097 YY= 151.4330 ZY= 17.5353 XZ= 2.0027 YZ= 17.1364 ZZ= 137.9980 Eigenvalues: 125.6237 135.2837 164.0147 16 O Isotropic = 271.2832 Anisotropy = 41.5372 XX= 274.9215 YX= 7.8730 ZX= -23.6019 XY= 27.4486 YY= 274.2570 ZY= 18.4448 XZ= -31.9385 YZ= 12.0700 ZZ= 264.6710 Eigenvalues: 229.6226 285.2522 298.9746 17 C Isotropic = 136.5615 Anisotropy = 20.1596 XX= 145.9403 YX= -7.4602 ZX= 8.3676 XY= -4.2951 YY= 129.2832 ZY= 3.4395 XZ= 5.0372 YZ= 1.1732 ZZ= 134.4609 Eigenvalues: 125.1519 134.5313 150.0012 18 O Isotropic = 319.5842 Anisotropy = 34.2518 XX= 338.9272 YX= 18.9803 ZX= 13.7350 XY= -6.0012 YY= 322.7573 ZY= 5.5645 XZ= 4.5028 YZ= -13.8767 ZZ= 297.0680 Eigenvalues: 294.1284 322.2053 342.4187 19 C Isotropic = 115.7378 Anisotropy = 31.4037 XX= 123.6640 YX= 0.2946 ZX= -16.7210 XY= 4.9365 YY= 108.2039 ZY= 9.0054 XZ= -15.2294 YZ= 11.2483 ZZ= 115.3455 Eigenvalues: 95.4852 115.0546 136.6736 20 C Isotropic = 137.8045 Anisotropy = 22.8669 XX= 149.3076 YX= -1.2839 ZX= -8.9686 XY= -0.2944 YY= 123.2232 ZY= 1.8599 XZ= -4.3425 YZ= 1.5640 ZZ= 140.8829 Eigenvalues: 123.0578 137.3067 153.0491 21 O Isotropic = 320.0405 Anisotropy = 29.0364 XX= 326.3973 YX= -7.1026 ZX= -11.5877 XY= -30.5969 YY= 310.4467 ZY= -28.9342 XZ= -12.6507 YZ= -0.6165 ZZ= 323.2774 Eigenvalues: 287.7580 332.9654 339.3980 22 O Isotropic = 283.1997 Anisotropy = 41.4402 XX= 303.8278 YX= 26.6669 ZX= 6.3042 XY= 1.5167 YY= 282.2167 ZY= 18.7868 XZ= -9.8401 YZ= -5.0174 ZZ= 263.5546 Eigenvalues: 260.2824 278.4902 310.8265 23 O Isotropic = 321.0506 Anisotropy = 43.2426 XX= 297.0850 YX= 8.8147 ZX= 8.5041 XY= 20.5302 YY= 330.4479 ZY= 15.7593 XZ= -21.4160 YZ= 16.5917 ZZ= 335.6187 Eigenvalues: 288.3951 324.8776 349.8790 24 H Isotropic = 27.5890 Anisotropy = 7.4329 XX= 25.8225 YX= -0.8187 ZX= -2.2877 XY= -0.4899 YY= 29.0197 ZY= 3.8755 XZ= -0.4019 YZ= 3.6233 ZZ= 27.9248 Eigenvalues: 24.3915 25.8312 32.5443 25 H Isotropic = 28.4834 Anisotropy = 4.2201 XX= 29.5034 YX= -0.2695 ZX= -2.5301 XY= 0.4713 YY= 29.5461 ZY= -1.0008 XZ= -3.1526 YZ= -0.3385 ZZ= 26.4006 Eigenvalues: 24.6581 29.4953 31.2968 26 H Isotropic = 28.1852 Anisotropy = 6.2369 XX= 30.8334 YX= -0.8406 ZX= -1.5576 XY= -0.7649 YY= 28.5588 ZY= 2.3300 XZ= -3.2589 YZ= 1.8047 ZZ= 25.1634 Eigenvalues: 23.6786 28.5339 32.3431 27 H Isotropic = 28.4557 Anisotropy = 8.4027 XX= 31.9742 YX= 1.3369 ZX= 2.7705 XY= 0.1609 YY= 25.2971 ZY= 4.4155 XZ= 1.6124 YZ= 5.1529 ZZ= 28.0957 Eigenvalues: 21.6598 29.6498 34.0575 28 H Isotropic = 28.0040 Anisotropy = 6.7418 XX= 32.3347 YX= -0.0862 ZX= 1.0288 XY= 1.1547 YY= 25.7989 ZY= -3.5565 XZ= 1.0368 YZ= -4.6409 ZZ= 25.8783 Eigenvalues: 21.6253 29.8882 32.4985 29 H Isotropic = 28.1081 Anisotropy = 7.1098 XX= 32.6945 YX= -0.8783 ZX= -0.4396 XY= -1.5622 YY= 22.9228 ZY= 0.6380 XZ= 0.7109 YZ= -0.3797 ZZ= 28.7071 Eigenvalues: 22.7692 28.7072 32.8480 30 H Isotropic = 32.4021 Anisotropy = 20.2084 XX= 24.0247 YX= -2.8697 ZX= -1.1612 XY= -2.3063 YY= 42.0766 ZY= 6.9571 XZ= -1.4376 YZ= 7.0589 ZZ= 31.1048 Eigenvalues: 23.6406 27.6912 45.8743 31 H Isotropic = 28.5126 Anisotropy = 7.9013 XX= 26.8653 YX= -1.5138 ZX= -1.0110 XY= -0.1477 YY= 29.0151 ZY= 4.2885 XZ= -0.9191 YZ= 4.1064 ZZ= 29.6573 Eigenvalues: 25.1251 26.6325 33.7801 32 H Isotropic = 28.3991 Anisotropy = 8.0868 XX= 25.0459 YX= 1.3790 ZX= 2.9629 XY= 0.9098 YY= 32.7998 ZY= 0.7988 XZ= 2.3281 YZ= 2.8631 ZZ= 27.3516 Eigenvalues: 23.3127 28.0943 33.7903 33 H Isotropic = 27.6420 Anisotropy = 7.4223 XX= 32.3602 YX= 1.0632 ZX= -1.2548 XY= 0.9060 YY= 24.8723 ZY= -4.2020 XZ= 0.9435 YZ= -4.2225 ZZ= 25.6936 Eigenvalues: 21.0161 29.3197 32.5902 34 H Isotropic = 28.4018 Anisotropy = 3.8066 XX= 29.9341 YX= -1.4370 ZX= -0.7052 XY= -0.5075 YY= 29.9113 ZY= -1.6314 XZ= 0.2640 YZ= -0.1918 ZZ= 25.3602 Eigenvalues: 25.1496 29.1164 30.9396 35 H Isotropic = 30.5591 Anisotropy = 18.8022 XX= 23.2415 YX= -0.0821 ZX= 5.0787 XY= 0.5507 YY= 41.2958 ZY= -5.7519 XZ= 6.3853 YZ= -4.5167 ZZ= 27.1400 Eigenvalues: 18.6624 29.9209 43.0939 36 H Isotropic = 30.4821 Anisotropy = 18.9842 XX= 36.8076 YX= -2.4862 ZX= 6.1848 XY= -1.5519 YY= 25.7727 ZY= -9.0694 XZ= 7.3486 YZ= -8.3132 ZZ= 28.8661 Eigenvalues: 18.0163 30.2918 43.1383 37 H Isotropic = 31.6998 Anisotropy = 14.5103 XX= 23.1663 YX= 1.2929 ZX= 3.9156 XY= 0.3309 YY= 37.3491 ZY= 5.2348 XZ= 4.8267 YZ= 3.9443 ZZ= 34.5840 Eigenvalues: 21.6502 32.0759 41.3734 38 H Isotropic = 28.6744 Anisotropy = 2.6901 XX= 27.8976 YX= -0.0076 ZX= -1.0031 XY= 1.3307 YY= 29.3430 ZY= -1.6436 XZ= 0.6341 YZ= -0.7879 ZZ= 28.7827 Eigenvalues: 27.5155 28.0399 30.4678 39 H Isotropic = 28.6602 Anisotropy = 3.3551 XX= 29.2731 YX= -0.3776 ZX= 1.4787 XY= 0.7797 YY= 28.7791 ZY= -1.6670 XZ= 1.4171 YZ= -2.4390 ZZ= 27.9283 Eigenvalues: 25.7919 29.2917 30.8969 40 H Isotropic = 30.7945 Anisotropy = 20.0364 XX= 39.1655 YX= 0.3792 ZX= 8.1956 XY= 0.8385 YY= 24.7511 ZY= 5.7400 XZ= 7.8953 YZ= 6.7550 ZZ= 28.4670 Eigenvalues: 18.9855 29.2459 44.1521 41 H Isotropic = 27.7192 Anisotropy = 3.4396 XX= 26.0008 YX= -0.1611 ZX= -0.7996 XY= -0.4807 YY= 27.8563 ZY= -0.7852 XZ= -0.7366 YZ= -1.5313 ZZ= 29.3005 Eigenvalues: 25.6633 27.4821 30.0123 42 H Isotropic = 28.7984 Anisotropy = 2.7201 XX= 28.6648 YX= -0.3641 ZX= -1.9505 XY= -1.1209 YY= 29.6241 ZY= -1.0993 XZ= -1.9256 YZ= -1.6534 ZZ= 28.1063 Eigenvalues: 25.8121 29.9713 30.6118 43 H Isotropic = 30.7775 Anisotropy = 19.8593 XX= 41.6951 YX= -2.5709 ZX= -4.7862 XY= -1.8593 YY= 20.7685 ZY= 3.9839 XZ= -5.2598 YZ= 3.0903 ZZ= 29.8690 Eigenvalues: 19.5444 28.7711 44.0171 44 H Isotropic = 30.7544 Anisotropy = 17.7054 XX= 35.5819 YX= -0.2099 ZX= 8.6475 XY= 0.7138 YY= 24.7823 ZY= 3.2753 XZ= 7.7576 YZ= 4.6225 ZZ= 31.8992 Eigenvalues: 21.9224 27.7829 42.5580 45 H Isotropic = 31.3139 Anisotropy = 19.5841 XX= 28.9263 YX= -0.0659 ZX= -2.7881 XY= -0.9201 YY= 33.6261 ZY= 11.6162 XZ= -2.2169 YZ= 11.4541 ZZ= 31.3893 Eigenvalues: 20.6331 28.9385 44.3700 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13558 -19.13477 -19.13463 -19.13259 -19.12742 Alpha occ. eigenvalues -- -19.12037 -19.11711 -19.11631 -19.11062 -19.09844 Alpha occ. eigenvalues -- -19.08540 -10.28367 -10.28346 -10.23948 -10.23420 Alpha occ. eigenvalues -- -10.23328 -10.23270 -10.23065 -10.22865 -10.22835 Alpha occ. eigenvalues -- -10.22682 -10.22397 -10.20652 -1.12256 -1.11647 Alpha occ. eigenvalues -- -1.07587 -1.07373 -1.06418 -1.05977 -1.04990 Alpha occ. eigenvalues -- -1.04466 -1.03979 -1.03047 -1.02404 -0.82425 Alpha occ. eigenvalues -- -0.81436 -0.80892 -0.79050 -0.72662 -0.69956 Alpha occ. eigenvalues -- -0.67198 -0.66049 -0.64073 -0.63034 -0.60997 Alpha occ. eigenvalues -- -0.58184 -0.57801 -0.56069 -0.54771 -0.54582 Alpha occ. eigenvalues -- -0.54077 -0.53769 -0.53104 -0.51318 -0.50597 Alpha occ. eigenvalues -- -0.49730 -0.48743 -0.48021 -0.47087 -0.46550 Alpha occ. eigenvalues -- -0.46322 -0.44686 -0.44039 -0.43410 -0.42653 Alpha occ. eigenvalues -- -0.41538 -0.41128 -0.40754 -0.39748 -0.37859 Alpha occ. eigenvalues -- -0.37493 -0.36972 -0.36259 -0.35917 -0.35493 Alpha occ. eigenvalues -- -0.33724 -0.33417 -0.33190 -0.31716 -0.31043 Alpha occ. eigenvalues -- -0.30672 -0.29611 -0.29458 -0.28478 -0.28005 Alpha occ. eigenvalues -- -0.27909 -0.27031 -0.26617 -0.26082 -0.25879 Alpha occ. eigenvalues -- -0.24814 Alpha virt. eigenvalues -- 0.08077 0.08583 0.09631 0.11135 0.11774 Alpha virt. eigenvalues -- 0.12344 0.13005 0.14033 0.14416 0.15198 Alpha virt. eigenvalues -- 0.15692 0.16896 0.17112 0.17207 0.17543 Alpha virt. eigenvalues -- 0.18526 0.19456 0.19888 0.20150 0.20512 Alpha virt. eigenvalues -- 0.20688 0.21060 0.21566 0.21866 0.22463 Alpha virt. eigenvalues -- 0.22885 0.23272 0.23747 0.24399 0.24746 Alpha virt. eigenvalues -- 0.25225 0.25613 0.26117 0.27240 0.27893 Alpha virt. eigenvalues -- 0.28909 0.30341 0.30744 0.31361 0.32585 Alpha virt. eigenvalues -- 0.33991 0.34348 0.35661 0.36154 0.37906 Alpha virt. eigenvalues -- 0.39307 0.67717 0.68508 0.69979 0.70461 Alpha virt. eigenvalues -- 0.71210 0.72172 0.72936 0.74095 0.74864 Alpha virt. eigenvalues -- 0.75580 0.76542 0.76777 0.77221 0.78932 Alpha virt. eigenvalues -- 0.79003 0.79378 0.80055 0.81199 0.81415 Alpha virt. eigenvalues -- 0.81797 0.81930 0.83269 0.84552 0.86979 Alpha virt. eigenvalues -- 0.88752 0.89214 0.90462 0.91112 0.93285 Alpha virt. eigenvalues -- 0.93471 0.93934 0.95719 0.96860 0.99213 Alpha virt. eigenvalues -- 1.01122 1.01670 1.01830 1.02721 1.02957 Alpha virt. eigenvalues -- 1.03789 1.04368 1.04836 1.06433 1.06836 Alpha virt. eigenvalues -- 1.08021 1.09499 1.09931 1.10918 1.11745 Alpha virt. eigenvalues -- 1.13254 1.14287 1.15253 1.17707 1.23495 Alpha virt. eigenvalues -- 1.26144 1.28067 1.34133 1.36474 1.41217 Alpha virt. eigenvalues -- 1.45962 1.51900 1.53387 1.54958 1.55408 Alpha virt. eigenvalues -- 1.57427 1.57969 1.58987 1.59343 1.62385 Alpha virt. eigenvalues -- 1.62611 1.62862 1.63372 1.63879 1.64810 Alpha virt. eigenvalues -- 1.65170 1.66522 1.68106 1.69042 1.70340 Alpha virt. eigenvalues -- 1.70871 1.71110 1.71297 1.72934 1.74834 Alpha virt. eigenvalues -- 1.75498 1.76409 1.78428 1.79087 1.80592 Alpha virt. eigenvalues -- 1.82810 1.85579 1.86815 1.89987 1.92709 Alpha virt. eigenvalues -- 1.96132 1.98895 1.99858 2.00561 2.02242 Alpha virt. eigenvalues -- 2.03614 2.03878 2.05630 2.06885 2.08860 Alpha virt. eigenvalues -- 2.10780 2.11333 2.11785 2.12655 2.13386 Alpha virt. eigenvalues -- 2.13565 2.14003 2.14326 2.14985 2.16072 Alpha virt. eigenvalues -- 2.16117 2.18336 2.19734 2.21594 2.23460 Alpha virt. eigenvalues -- 2.24068 2.25392 2.26110 2.27356 2.28489 Alpha virt. eigenvalues -- 2.29477 2.30516 2.31937 2.35218 2.38653 Alpha virt. eigenvalues -- 2.40410 2.40719 2.42463 2.44760 2.46823 Alpha virt. eigenvalues -- 2.48648 2.49975 2.50924 2.52028 2.52791 Alpha virt. eigenvalues -- 2.54321 2.55214 2.58445 2.59000 2.60129 Alpha virt. eigenvalues -- 2.60996 2.61797 2.62929 2.64107 2.64995 Alpha virt. eigenvalues -- 2.65686 2.66362 2.66899 2.67934 2.68858 Alpha virt. eigenvalues -- 2.71892 2.73574 2.77274 2.80477 2.81098 Alpha virt. eigenvalues -- 2.82080 2.82339 2.82497 2.82992 2.83624 Alpha virt. eigenvalues -- 2.84891 2.85528 2.89226 2.90392 2.98756 Alpha virt. eigenvalues -- 3.20046 3.25071 3.27330 3.31902 3.34508 Alpha virt. eigenvalues -- 3.35656 3.38224 3.41745 3.51319 3.55983 Alpha virt. eigenvalues -- 3.66383 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.355094 2 O -0.538837 3 O -0.542955 4 C 0.024150 5 C -0.003306 6 C 0.017912 7 C 0.055890 8 O -0.478892 9 C 0.072754 10 C 0.000163 11 C 0.015425 12 O -0.493916 13 O -0.485650 14 O -0.487259 15 C 0.080031 16 O -0.528242 17 C 0.053494 18 O -0.489173 19 C 0.356595 20 C 0.021459 21 O -0.493366 22 O -0.497822 23 O -0.491952 24 H 0.152288 25 H 0.172207 26 H 0.191343 27 H 0.165986 28 H 0.171408 29 H 0.178928 30 H 0.263548 31 H 0.157537 32 H 0.156725 33 H 0.161790 34 H 0.179850 35 H 0.270838 36 H 0.263802 37 H 0.255021 38 H 0.166587 39 H 0.161940 40 H 0.272545 41 H 0.135081 42 H 0.181425 43 H 0.274224 44 H 0.273426 45 H 0.271904 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.507382 2 O -0.538837 3 O -0.542955 4 C 0.196357 5 C 0.188037 6 C 0.355306 7 C 0.234818 8 O -0.215344 9 C 0.230291 10 C 0.318678 11 C 0.195275 12 O -0.223078 13 O -0.221848 14 O -0.232238 15 C 0.246617 16 O -0.528242 17 C 0.215435 18 O -0.216627 19 C 0.491675 20 C 0.202884 21 O -0.219142 22 O -0.224396 23 O -0.220048 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9304.7348 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9546 Y= -3.1994 Z= 1.8161 Tot= 3.8007 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C12H22O11\MILO\17-Jan-2007\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\melibiose_7769\\0,1\ C,0,-0.1791567966,1.037198511,2.168807434\O,0,1.1267989598,0.547911200 1,2.4145946956\O,0,-0.6991028633,0.6328238792,0.9340070367\C,0,-0.1438 750277,2.5735855499,2.1995572321\C,0,2.1142236398,0.9635792143,1.44284 67993\C,0,-0.8751568818,-0.776288935,0.8010023867\C,0,0.8202866389,3.0 929052173,1.135543568\O,0,-1.3981654301,3.1984346133,1.9424921966\C,0, 2.2146606133,2.488187819,1.3470966652\C,0,3.4047984249,0.2777562889,1. 8812029439\C,0,-1.336877351,-1.0573563719,-0.6159768483\O,0,0.95491906 93,4.508811475,1.2359263971\O,0,2.7942761768,3.0126027532,2.5322243927 \O,0,3.2382362062,-1.1315158899,1.9260223328\C,0,-1.7884402961,-2.5149 108261,-0.801202444\O,0,-0.2385640367,-0.7864616718,-1.4934024463\C,0, -2.1356261245,-2.7589634331,-2.2681254852\O,0,-2.9141300171,-2.7537466 987,0.0292269414\C,0,-0.5771946508,-0.9171965074,-2.8660712857\C,0,-0. 977702487,-2.3602233625,-3.1726203802\O,0,-2.4723615393,-4.1345243518, -2.3981211696\O,0,0.5448770107,-0.622964225,-3.6416341249\O,0,-1.41650 94286,-2.5238049702,-4.5149247297\H,0,-0.784808725,0.6318696836,2.9951 195595\H,0,0.2459439955,2.8637158245,3.1841717147\H,0,1.8190692026,0.5 758097407,0.4589894725\H,0,-1.6346818362,-1.1364199751,1.5084538471\H, 0,0.0681126438,-1.30312085,0.9903328787\H,0,0.4366117354,2.8097190948, 0.1462813687\H,0,-1.9762739164,3.0604766264,2.7083469872\H,0,2.8411824 631,2.7349145276,0.472864256\H,0,4.1964271818,0.4819901425,1.153141596 5\H,0,3.7171122792,0.6830793746,2.8524205729\H,0,-2.1815223107,-0.3901 594141,-0.8507025156\H,0,0.0536698356,4.8496888001,1.3683951938\H,0,2. 5813060564,3.9629122991,2.5157806709\H,0,2.4857879683,-1.2816417075,2. 5212199229\H,0,-0.9530342817,-3.1805285095,-0.5292750527\H,0,-3.006343 2525,-2.1321785432,-2.5241667172\H,0,-3.2732857836,-3.6128061716,-0.25 05851211\H,0,-1.4176319804,-0.237517266,-3.0996862643\H,0,-0.106659992 3,-2.9971582791,-2.9581255202\H,0,-2.6265938785,-4.2933491919,-3.34401 17195\H,0,0.7904428099,0.3015643591,-3.4763539043\H,0,-0.6766612835,-2 .2610284581,-5.0862669193\\Version=IA64L-G03RevC.02\State=1-A\HF=-1289 .5280642\RMSD=6.210e-09\Dipole=-1.3116842,0.6082213,-0.3814867\PG=C01 [X(C12H22O11)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 4 minutes 0.6 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 14:45:29 2007.